data_M_010_00001 # _pdbx_chem_comp_model.id M_010_00001 _pdbx_chem_comp_model.comp_id 010 # _pdbx_chem_comp_model_reference.model_id M_010_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YARXEW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_010_00001 experiment_temperature 123.0 M_010_00001 publication_doi 10.1021/cg200971f M_010_00001 r_factor 3.91 M_010_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_010_00001 C C 0 13.338 6.524 16.240 1 M_010_00001 O O 0 13.049 6.543 14.868 2 M_010_00001 C1 C 0 13.571 8.123 18.127 3 M_010_00001 C2 C 0 13.345 9.335 18.743 4 M_010_00001 C3 C 0 12.623 10.303 18.079 5 M_010_00001 C4 C 0 12.147 10.067 16.815 6 M_010_00001 C5 C 0 12.370 8.851 16.206 7 M_010_00001 C6 C 0 13.086 7.860 16.859 8 M_010_00001 H H 0 12.776 5.842 16.685 9 M_010_00001 HA H 0 14.286 6.272 16.374 10 M_010_00001 HO H 0 13.022 5.733 14.594 11 M_010_00001 H1 H 0 14.069 7.455 18.582 12 M_010_00001 H2 H 0 13.682 9.501 19.615 13 M_010_00001 H3 H 0 12.454 11.138 18.500 14 M_010_00001 H4 H 0 11.663 10.744 16.358 15 M_010_00001 H5 H 0 12.030 8.691 15.334 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_010_00001 O C SING 1 M_010_00001 C C6 SING 2 M_010_00001 C H SING 3 M_010_00001 C HA SING 4 M_010_00001 O HO SING 5 M_010_00001 C6 C1 DOUB 6 M_010_00001 C1 C2 SING 7 M_010_00001 C1 H1 SING 8 M_010_00001 C2 C3 DOUB 9 M_010_00001 C2 H2 SING 10 M_010_00001 C4 C3 SING 11 M_010_00001 C3 H3 SING 12 M_010_00001 C5 C4 DOUB 13 M_010_00001 C4 H4 SING 14 M_010_00001 C6 C5 SING 15 M_010_00001 C5 H5 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_010_00001 SMILES 'c1ccc(cc1)CO' M_010_00001 SMILES_CANONICAL 'c1ccc(cc1)CO' M_010_00001 InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 M_010_00001 InChIKey WVDDGKGOMKODPV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_010_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_01F_00001 # _pdbx_chem_comp_model.id M_01F_00001 _pdbx_chem_comp_model.comp_id 01F # _pdbx_chem_comp_model_reference.model_id M_01F_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DEKWOG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_01F_00001 experiment_temperature 173.0 M_01F_00001 publication_doi 10.1139/V05-230 M_01F_00001 r_factor 7.37 M_01F_00001 all_atoms_have_sites Y M_01F_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_01F_00001 C C 0 5.617 8.941 1.048 1 M_01F_00001 O O 0 4.979 8.807 2.209 2 M_01F_00001 O1 O 0 4.853 9.050 -0.095 3 M_01F_00001 C1 C 0 5.590 9.148 -1.315 4 M_01F_00001 C2 C 0 4.672 9.547 -2.436 5 M_01F_00001 H241 H 0 6.309 9.823 -1.218 6 M_01F_00001 H242 H 0 6.012 8.277 -1.521 7 M_01F_00001 H251 H 0 5.183 9.613 -3.267 8 M_01F_00001 H252 H 0 4.265 10.414 -2.229 9 M_01F_00001 H253 H 0 3.969 8.870 -2.536 10 M_01F_00001 OXT O 0 6.980 8.959 0.998 11 M_01F_00001 HXT H 0 7.227 9.278 0.260 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_01F_00001 C O DOUB 1 M_01F_00001 C O1 SING 2 M_01F_00001 O1 C1 SING 3 M_01F_00001 C1 C2 SING 4 M_01F_00001 C1 H241 SING 5 M_01F_00001 C1 H242 SING 6 M_01F_00001 C2 H251 SING 7 M_01F_00001 C2 H252 SING 8 M_01F_00001 C2 H253 SING 9 M_01F_00001 C OXT SING 10 M_01F_00001 OXT HXT SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_01F_00001 SMILES 'CCOC(=O)O' M_01F_00001 SMILES_CANONICAL 'CCOC(=O)O' M_01F_00001 InChI 'InChI=1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)' M_01F_00001 InChIKey CQDGTJPVBWZJAZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_01F_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_02J_00001 # _pdbx_chem_comp_model.id M_02J_00001 _pdbx_chem_comp_model.comp_id 02J # _pdbx_chem_comp_model_reference.model_id M_02J_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AZOLOR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_02J_00001 experiment_temperature 293.0 M_02J_00001 publication_doi 10.1107/S160053681103532X M_02J_00001 r_factor 8.36 M_02J_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_02J_00001 C4 C 0 0.929 3.237 2.672 1 M_02J_00001 C5 C 0 -0.078 3.224 1.777 2 M_02J_00001 C6 C 0 -0.778 4.258 0.979 3 M_02J_00001 O1 O 0 -0.498 1.943 1.604 4 M_02J_00001 N2 N 0 0.262 1.095 2.399 5 M_02J_00001 C3 C 0 1.105 1.889 3.025 6 M_02J_00001 C41 C 0 2.086 1.289 3.958 7 M_02J_00001 O42 O 0 2.119 0.049 4.098 8 M_02J_00001 H4 H 0 1.402 3.974 2.985 9 M_02J_00001 H6 H 0 -0.873 3.956 0.073 10 M_02J_00001 H6A H 0 -0.267 5.072 0.994 11 M_02J_00001 H6B H 0 -1.647 4.419 1.355 12 M_02J_00001 OXT O 0 2.844 2.121 4.547 13 M_02J_00001 HXT H 0 3.522 1.639 5.066 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_02J_00001 C3 C4 SING 1 M_02J_00001 C4 C5 DOUB 2 M_02J_00001 C4 H4 SING 3 M_02J_00001 O1 C5 SING 4 M_02J_00001 C5 C6 SING 5 M_02J_00001 C6 H6 SING 6 M_02J_00001 C6 H6A SING 7 M_02J_00001 C6 H6B SING 8 M_02J_00001 N2 O1 SING 9 M_02J_00001 C3 N2 DOUB 10 M_02J_00001 C41 C3 SING 11 M_02J_00001 O42 C41 DOUB 12 M_02J_00001 C41 OXT SING 13 M_02J_00001 OXT HXT SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_02J_00001 SMILES 'Cc1cc(no1)C(=O)O' M_02J_00001 SMILES_CANONICAL 'Cc1cc(no1)C(=O)O' M_02J_00001 InChI 'InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)' M_02J_00001 InChIKey BNMPIJWVMVNSRD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_02J_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_02Q_00001 # _pdbx_chem_comp_model.id M_02Q_00001 _pdbx_chem_comp_model.comp_id 02Q # _pdbx_chem_comp_model_reference.model_id M_02Q_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BOPSOO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_02Q_00001 experiment_temperature 295.0 M_02Q_00001 publication_doi 10.1107/S0108270199009063 M_02Q_00001 r_factor 5.1 M_02Q_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_02Q_00001 C28 C 0 -0.003 10.854 2.418 1 M_02Q_00001 C38 C 0 -3.669 7.182 3.103 2 M_02Q_00001 C33 C 0 -3.771 7.625 1.660 3 M_02Q_00001 C34 C 0 -4.724 7.066 0.832 4 M_02Q_00001 C35 C 0 -4.852 7.445 -0.486 5 M_02Q_00001 C37 C 0 -4.000 8.399 -1.001 6 M_02Q_00001 C36 C 0 -3.037 8.969 -0.181 7 M_02Q_00001 C32 C 0 -2.912 8.610 1.152 8 M_02Q_00001 C31 C 0 -1.897 9.250 2.077 9 M_02Q_00001 C9 C 0 -1.008 10.321 1.453 10 M_02Q_00001 O29 O 0 0.104 10.487 3.574 11 M_02Q_00001 H38 H 0 -4.260 6.413 3.250 12 M_02Q_00001 H38A H 0 -3.937 7.916 3.691 13 M_02Q_00001 H38B H 0 -2.744 6.923 3.301 14 M_02Q_00001 H34 H 0 -5.325 6.380 1.191 15 M_02Q_00001 H35 H 0 -5.543 7.043 -1.052 16 M_02Q_00001 H37 H 0 -4.073 8.672 -1.939 17 M_02Q_00001 H36 H 0 -2.430 9.642 -0.553 18 M_02Q_00001 H31 H 0 -1.316 8.540 2.421 19 M_02Q_00001 H31A H 0 -2.386 9.660 2.820 20 M_02Q_00001 H9 H 0 -0.536 9.933 0.688 21 M_02Q_00001 H9A H 0 -1.574 11.060 1.147 22 M_02Q_00001 OXT O 0 0.782 11.774 1.889 23 M_02Q_00001 HXT H 0 1.497 12.081 2.471 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_02Q_00001 O29 C28 DOUB 1 M_02Q_00001 C28 C9 SING 2 M_02Q_00001 C38 C33 SING 3 M_02Q_00001 C38 H38 SING 4 M_02Q_00001 C38 H38A SING 5 M_02Q_00001 C38 H38B SING 6 M_02Q_00001 C32 C33 DOUB 7 M_02Q_00001 C33 C34 SING 8 M_02Q_00001 C34 C35 DOUB 9 M_02Q_00001 C34 H34 SING 10 M_02Q_00001 C37 C35 SING 11 M_02Q_00001 C35 H35 SING 12 M_02Q_00001 C36 C37 DOUB 13 M_02Q_00001 C37 H37 SING 14 M_02Q_00001 C32 C36 SING 15 M_02Q_00001 C36 H36 SING 16 M_02Q_00001 C31 C32 SING 17 M_02Q_00001 C9 C31 SING 18 M_02Q_00001 C31 H31 SING 19 M_02Q_00001 C31 H31A SING 20 M_02Q_00001 C9 H9 SING 21 M_02Q_00001 C9 H9A SING 22 M_02Q_00001 C28 OXT SING 23 M_02Q_00001 OXT HXT SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_02Q_00001 SMILES 'Cc1ccccc1CCC(=O)O' M_02Q_00001 SMILES_CANONICAL 'Cc1ccccc1CCC(=O)O' M_02Q_00001 InChI 'InChI=1S/C10H12O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)' M_02Q_00001 InChIKey JIRKNEAMPYVPTD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_02Q_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_02S_00001 # _pdbx_chem_comp_model.id M_02S_00001 _pdbx_chem_comp_model.comp_id 02S # _pdbx_chem_comp_model_reference.model_id M_02S_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LELRAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_02S_00001 experiment_temperature 293.0 M_02S_00001 publication_doi 10.1039/c2ce26238j M_02S_00001 r_factor 5.45 M_02S_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_02S_00001 C8 C 0 2.095 -0.689 -2.070 1 M_02S_00001 C27 C 0 1.474 -1.188 -3.331 2 M_02S_00001 O28 O 0 2.010 -1.143 -4.427 3 M_02S_00001 C34 C 0 3.311 -0.014 -2.119 4 M_02S_00001 C33 C 0 3.892 0.452 -0.944 5 M_02S_00001 C30 C 0 1.461 -0.896 -0.848 6 M_02S_00001 C31 C 0 2.043 -0.432 0.330 7 M_02S_00001 C32 C 0 3.261 0.243 0.281 8 M_02S_00001 O35 O 0 3.783 0.681 1.474 9 M_02S_00001 C36 C 0 3.391 0.113 2.740 10 M_02S_00001 C37 C 0 4.312 0.599 3.839 11 M_02S_00001 C38 C 0 3.798 1.319 4.914 12 M_02S_00001 C39 C 0 4.643 1.770 5.925 13 M_02S_00001 C40 C 0 6.007 1.499 5.865 14 M_02S_00001 C41 C 0 6.522 0.778 4.790 15 M_02S_00001 C42 C 0 5.676 0.329 3.778 16 M_02S_00001 H34 H 0 3.729 0.116 -2.939 17 M_02S_00001 H33 H 0 4.710 0.893 -0.983 18 M_02S_00001 H30 H 0 0.652 -1.353 -0.813 19 M_02S_00001 H31 H 0 1.631 -0.589 1.149 20 M_02S_00001 H36 H 0 3.420 -0.816 2.704 21 M_02S_00001 H36A H 0 2.515 0.382 2.930 22 M_02S_00001 H38 H 0 2.882 1.467 4.980 23 M_02S_00001 H39 H 0 4.294 2.228 6.656 24 M_02S_00001 H40 H 0 6.580 1.816 6.525 25 M_02S_00001 H41 H 0 7.439 0.650 4.710 26 M_02S_00001 H42 H 0 6.024 -0.105 3.033 27 M_02S_00001 OXT O 0 0.279 -1.800 -3.188 28 M_02S_00001 HXT H 0 0.002 -2.073 -3.910 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_02S_00001 C27 C8 SING 1 M_02S_00001 C8 C34 DOUB 2 M_02S_00001 C8 C30 SING 3 M_02S_00001 O28 C27 DOUB 4 M_02S_00001 C34 C33 SING 5 M_02S_00001 C34 H34 SING 6 M_02S_00001 C33 C32 DOUB 7 M_02S_00001 C33 H33 SING 8 M_02S_00001 C30 C31 DOUB 9 M_02S_00001 C30 H30 SING 10 M_02S_00001 C31 C32 SING 11 M_02S_00001 C31 H31 SING 12 M_02S_00001 C32 O35 SING 13 M_02S_00001 O35 C36 SING 14 M_02S_00001 C36 C37 SING 15 M_02S_00001 C36 H36 SING 16 M_02S_00001 C36 H36A SING 17 M_02S_00001 C37 C42 DOUB 18 M_02S_00001 C37 C38 SING 19 M_02S_00001 C38 C39 DOUB 20 M_02S_00001 C38 H38 SING 21 M_02S_00001 C39 C40 SING 22 M_02S_00001 C39 H39 SING 23 M_02S_00001 C41 C40 DOUB 24 M_02S_00001 C40 H40 SING 25 M_02S_00001 C42 C41 SING 26 M_02S_00001 C41 H41 SING 27 M_02S_00001 C42 H42 SING 28 M_02S_00001 C27 OXT SING 29 M_02S_00001 OXT HXT SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_02S_00001 SMILES 'c1ccc(cc1)COc2ccc(cc2)C(=O)O' M_02S_00001 SMILES_CANONICAL 'c1ccc(cc1)COc2ccc(cc2)C(=O)O' M_02S_00001 InChI ;InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16) ; M_02S_00001 InChIKey AQSCHALQLXXKKC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_02S_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_03S_00001 # _pdbx_chem_comp_model.id M_03S_00001 _pdbx_chem_comp_model.comp_id 03S # _pdbx_chem_comp_model_reference.model_id M_03S_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QAXDEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_03S_00001 experiment_temperature 213.0 M_03S_00001 publication_doi 10.1016/j.poly.2005.06.002 M_03S_00001 r_factor 3.22 M_03S_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_03S_00001 S10 S 0 6.987 4.599 2.483 1 M_03S_00001 O11 O 0 6.176 5.757 2.691 2 M_03S_00001 O12 O 0 6.406 3.506 1.775 3 M_03S_00001 C13 C 0 8.442 5.080 1.647 4 M_03S_00001 H113 H 0 8.164 5.296 0.759 5 M_03S_00001 H213 H 0 8.741 5.853 2.115 6 M_03S_00001 H313 H 0 8.968 4.348 1.642 7 M_03S_00001 OXT O 0 7.478 4.117 3.843 8 M_03S_00001 HXT H 0 7.715 3.184 3.815 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_03S_00001 S10 O11 DOUB 1 M_03S_00001 O12 S10 DOUB 2 M_03S_00001 C13 S10 SING 3 M_03S_00001 C13 H113 SING 4 M_03S_00001 C13 H213 SING 5 M_03S_00001 C13 H313 SING 6 M_03S_00001 S10 OXT SING 7 M_03S_00001 OXT HXT SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_03S_00001 SMILES 'CS(=O)(=O)O' M_03S_00001 SMILES_CANONICAL 'CS(=O)(=O)O' M_03S_00001 InChI 'InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)' M_03S_00001 InChIKey AFVFQIVMOAPDHO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_03S_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_03V_00001 # _pdbx_chem_comp_model.id M_03V_00001 _pdbx_chem_comp_model.comp_id 03V # _pdbx_chem_comp_model_reference.model_id M_03V_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CUTBAV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_03V_00001 experiment_temperature 180.0 M_03V_00001 publication_doi 10.1073/pnas.0915142107 M_03V_00001 r_factor 3.74 M_03V_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_03V_00001 C1 C 0 4.352 3.546 -6.489 1 M_03V_00001 O1 O 0 6.002 4.617 -5.205 2 M_03V_00001 C2 C 0 5.599 4.217 -6.437 3 M_03V_00001 C3 C 0 6.322 4.405 -7.575 4 M_03V_00001 C4 C 0 5.832 3.946 -8.829 5 M_03V_00001 C5 C 0 4.581 3.268 -8.872 6 M_03V_00001 C7 C 0 3.877 3.074 -7.672 7 M_03V_00001 C8 C 0 4.087 2.820 -10.124 8 M_03V_00001 C9 C 0 4.778 3.052 -11.273 9 M_03V_00001 C10 C 0 5.997 3.722 -11.223 10 M_03V_00001 C11 C 0 6.521 4.162 -10.033 11 M_03V_00001 H1 H 0 3.847 3.424 -5.692 12 M_03V_00001 HO1 H 0 6.650 5.148 -5.280 13 M_03V_00001 H3 H 0 7.162 4.847 -7.532 14 M_03V_00001 H7 H 0 3.052 2.604 -7.689 15 M_03V_00001 H8 H 0 3.262 2.350 -10.161 16 M_03V_00001 H9 H 0 4.429 2.760 -12.108 17 M_03V_00001 H10 H 0 6.476 3.878 -12.027 18 M_03V_00001 H11 H 0 7.355 4.615 -10.025 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_03V_00001 C2 C1 DOUB 1 M_03V_00001 C1 C7 SING 2 M_03V_00001 C1 H1 SING 3 M_03V_00001 O1 C2 SING 4 M_03V_00001 O1 HO1 SING 5 M_03V_00001 C3 C2 SING 6 M_03V_00001 C3 C4 DOUB 7 M_03V_00001 C3 H3 SING 8 M_03V_00001 C11 C4 SING 9 M_03V_00001 C4 C5 SING 10 M_03V_00001 C5 C8 SING 11 M_03V_00001 C5 C7 DOUB 12 M_03V_00001 C7 H7 SING 13 M_03V_00001 C9 C8 DOUB 14 M_03V_00001 C8 H8 SING 15 M_03V_00001 C10 C9 SING 16 M_03V_00001 C9 H9 SING 17 M_03V_00001 C11 C10 DOUB 18 M_03V_00001 C10 H10 SING 19 M_03V_00001 C11 H11 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_03V_00001 SMILES 'c1ccc2cc(ccc2c1)O' M_03V_00001 SMILES_CANONICAL 'c1ccc2cc(ccc2c1)O' M_03V_00001 InChI 'InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H' M_03V_00001 InChIKey JWAZRIHNYRIHIV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_03V_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_045_00001 # _pdbx_chem_comp_model.id M_045_00001 _pdbx_chem_comp_model.comp_id 045 # _pdbx_chem_comp_model_reference.model_id M_045_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CELGIJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_045_00001 experiment_temperature 295.0 M_045_00001 publication_doi 10.1107/S0108270184004765 M_045_00001 r_factor 3.9 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_045_00001 C1 C 0 8.511 2.311 3.384 1 M_045_00001 O1 O 0 8.464 3.629 3.898 2 M_045_00001 C2 C 0 8.644 2.481 1.876 3 M_045_00001 O2 O 0 9.889 3.040 1.518 4 M_045_00001 C3 C 0 7.470 3.280 1.380 5 M_045_00001 O3 O 0 7.552 3.471 -0.044 6 M_045_00001 C4 C 0 6.157 2.578 1.761 7 M_045_00001 O4 O 0 5.086 3.512 1.525 8 M_045_00001 C5 C 0 6.124 2.152 3.232 9 M_045_00001 O5 O 0 7.350 1.561 3.665 10 M_045_00001 C6 C 0 5.062 1.089 3.410 11 M_045_00001 O6 O 0 4.881 0.707 4.761 12 M_045_00001 OAA O 0 8.297 3.103 6.186 13 M_045_00001 OAC O 0 6.374 1.992 8.019 14 M_045_00001 OAD O 0 4.859 2.655 9.670 15 M_045_00001 OAF O 0 8.538 6.177 4.385 16 M_045_00001 OAG O 0 6.544 6.163 6.733 17 M_045_00001 OAH O 0 7.075 -0.153 9.380 18 M_045_00001 OAI O 0 6.892 1.282 12.215 19 M_045_00001 OAJ O 0 10.958 4.152 6.553 20 M_045_00001 OAN O 0 3.214 0.447 9.069 21 M_045_00001 OAO O 0 5.086 5.155 11.092 22 M_045_00001 CAQ C 0 8.933 3.929 5.210 23 M_045_00001 CAR C 0 7.263 3.861 6.880 24 M_045_00001 CAS C 0 8.453 5.335 5.514 25 M_045_00001 CAT C 0 7.043 5.076 5.996 26 M_045_00001 CAU C 0 5.378 1.556 8.924 27 M_045_00001 CAV C 0 6.130 0.714 9.948 28 M_045_00001 CAW C 0 6.030 3.015 7.086 29 M_045_00001 CAX C 0 6.692 1.760 10.886 30 M_045_00001 CAZ C 0 5.624 2.841 10.879 31 M_045_00001 CBA C 0 10.458 3.722 5.285 32 M_045_00001 CBF C 0 4.235 0.905 8.204 33 M_045_00001 CBG C 0 6.165 4.234 10.963 34 M_045_00001 H1 H 0 9.403 1.788 3.760 35 M_045_00001 H2 H 0 8.570 1.478 1.429 36 M_045_00001 HO2 H 0 9.973 3.893 1.918 37 M_045_00001 H3 H 0 7.485 4.261 1.877 38 M_045_00001 HO3 H 0 7.027 3.191 -0.421 39 M_045_00001 H4 H 0 6.032 1.687 1.128 40 M_045_00001 HO4 H 0 4.533 3.248 1.146 41 M_045_00001 H5 H 0 5.875 3.025 3.854 42 M_045_00001 H6 H 0 4.109 1.478 3.025 43 M_045_00001 H6A H 0 5.356 0.200 2.831 44 M_045_00001 HO6 H 0 5.318 0.170 4.864 45 M_045_00001 HOAF H 0 8.727 6.903 4.701 46 M_045_00001 HOAG H 0 5.867 6.134 6.782 47 M_045_00001 HOAH H 0 7.497 0.011 8.676 48 M_045_00001 HOAI H 0 7.890 1.018 12.418 49 M_045_00001 HOAJ H 0 11.159 5.059 6.501 50 M_045_00001 HOAN H 0 3.574 -0.362 9.191 51 M_045_00001 HOAO H 0 5.213 5.670 11.623 52 M_045_00001 HAR H 0 7.639 4.194 7.859 53 M_045_00001 HAS H 0 9.047 5.744 6.345 54 M_045_00001 HAT H 0 6.391 4.818 5.149 55 M_045_00001 HAV H 0 5.387 0.126 10.507 56 M_045_00001 HAW H 0 5.718 2.565 6.132 57 M_045_00001 HAWA H 0 5.212 3.631 7.486 58 M_045_00001 HAX H 0 7.627 2.164 10.471 59 M_045_00001 HAZ H 0 4.968 2.674 11.746 60 M_045_00001 HBA H 0 10.686 2.655 5.149 61 M_045_00001 HBAA H 0 10.942 4.305 4.488 62 M_045_00001 HBF H 0 4.624 0.046 7.637 63 M_045_00001 HBFA H 0 3.800 1.637 7.507 64 M_045_00001 HBG H 0 6.735 4.462 10.051 65 M_045_00001 HBGA H 0 6.826 4.318 11.839 66 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_045_00001 O5 C1 SING 1 M_045_00001 C2 C1 SING 2 M_045_00001 C1 O1 SING 3 M_045_00001 C1 H1 SING 4 M_045_00001 O1 CAQ SING 5 M_045_00001 C3 C2 SING 6 M_045_00001 C2 O2 SING 7 M_045_00001 C2 H2 SING 8 M_045_00001 O2 HO2 SING 9 M_045_00001 O3 C3 SING 10 M_045_00001 C4 C3 SING 11 M_045_00001 C3 H3 SING 12 M_045_00001 O3 HO3 SING 13 M_045_00001 O4 C4 SING 14 M_045_00001 C4 C5 SING 15 M_045_00001 C4 H4 SING 16 M_045_00001 O4 HO4 SING 17 M_045_00001 C6 C5 SING 18 M_045_00001 O5 C5 SING 19 M_045_00001 C5 H5 SING 20 M_045_00001 C6 O6 SING 21 M_045_00001 C6 H6 SING 22 M_045_00001 C6 H6A SING 23 M_045_00001 O6 HO6 SING 24 M_045_00001 CAR OAA SING 25 M_045_00001 OAA CAQ SING 26 M_045_00001 CAU OAC SING 27 M_045_00001 CAW OAC SING 28 M_045_00001 CAZ OAD SING 29 M_045_00001 OAD CAU SING 30 M_045_00001 OAF CAS SING 31 M_045_00001 OAF HOAF SING 32 M_045_00001 CAT OAG SING 33 M_045_00001 OAG HOAG SING 34 M_045_00001 CAV OAH SING 35 M_045_00001 OAH HOAH SING 36 M_045_00001 OAI CAX SING 37 M_045_00001 OAI HOAI SING 38 M_045_00001 CBA OAJ SING 39 M_045_00001 OAJ HOAJ SING 40 M_045_00001 OAN CBF SING 41 M_045_00001 OAN HOAN SING 42 M_045_00001 OAO CBG SING 43 M_045_00001 OAO HOAO SING 44 M_045_00001 CAS CAQ SING 45 M_045_00001 CAQ CBA SING 46 M_045_00001 CAW CAR SING 47 M_045_00001 CAT CAR SING 48 M_045_00001 CAR HAR SING 49 M_045_00001 CAT CAS SING 50 M_045_00001 CAS HAS SING 51 M_045_00001 CAT HAT SING 52 M_045_00001 CBF CAU SING 53 M_045_00001 CAU CAV SING 54 M_045_00001 CAX CAV SING 55 M_045_00001 CAV HAV SING 56 M_045_00001 CAW HAW SING 57 M_045_00001 CAW HAWA SING 58 M_045_00001 CAZ CAX SING 59 M_045_00001 CAX HAX SING 60 M_045_00001 CBG CAZ SING 61 M_045_00001 CAZ HAZ SING 62 M_045_00001 CBA HBA SING 63 M_045_00001 CBA HBAA SING 64 M_045_00001 CBF HBF SING 65 M_045_00001 CBF HBFA SING 66 M_045_00001 CBG HBG SING 67 M_045_00001 CBG HBGA SING 68 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_045_00001 SMILES 'C(C1C(C(C(C(O1)OC2(C(C(C(O2)COC3(C(C(C(O3)CO)O)O)CO)O)O)CO)O)O)O)O' M_045_00001 SMILES_CANONICAL ;C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)CO)O)O)O)O ; M_045_00001 InChI ;InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 ; M_045_00001 InChIKey ODEHMIGXGLNAKK-OESPXIITSA-N # _pdbx_chem_comp_model_audit.model_id M_045_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_06B_00001 # _pdbx_chem_comp_model.id M_06B_00001 _pdbx_chem_comp_model.comp_id 06B # _pdbx_chem_comp_model_reference.model_id M_06B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UFAGUD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_06B_00001 experiment_temperature 293.0 M_06B_00001 publication_doi '10.1002/1521-4079(200008)35:8<1001::AID-CRAT1001>3.0.CO;2-E' M_06B_00001 r_factor 5.6 M_06B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_06B_00001 BR BR 0 -0.085 -2.512 6.811 1 M_06B_00001 C10 C 0 1.464 -1.429 6.809 2 M_06B_00001 C12 C 0 1.618 -0.451 5.839 3 M_06B_00001 O13 O 0 0.646 -0.234 4.884 4 M_06B_00001 C14 C 0 -0.332 0.691 5.226 5 M_06B_00001 C4 C 0 2.772 0.296 5.781 6 M_06B_00001 C2 C 0 2.947 1.281 4.661 7 M_06B_00001 O3 O 0 2.733 2.510 5.023 8 M_06B_00001 O1 O 0 3.231 0.952 3.535 9 M_06B_00001 C9 C 0 2.448 -1.624 7.752 10 M_06B_00001 C8 C 0 3.591 -0.841 7.734 11 M_06B_00001 C5 C 0 3.765 0.106 6.744 12 M_06B_00001 O6 O 0 4.869 0.887 6.603 13 M_06B_00001 C7 C 0 5.947 0.678 7.523 14 M_06B_00001 H1 H 0 -0.895 0.848 4.419 15 M_06B_00001 H2 H 0 -0.056 1.733 5.112 16 M_06B_00001 H3 H 0 -0.623 0.593 5.877 17 M_06B_00001 H4 H 0 2.751 2.939 4.318 18 M_06B_00001 H5 H 0 2.218 -2.368 8.299 19 M_06B_00001 H6 H 0 4.020 -1.016 8.288 20 M_06B_00001 H7 H 0 6.470 1.260 7.167 21 M_06B_00001 H8 H 0 6.262 -0.366 7.371 22 M_06B_00001 H9 H 0 5.568 0.828 8.310 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_06B_00001 O1 C2 DOUB 1 M_06B_00001 O3 C2 SING 2 M_06B_00001 C2 C4 SING 3 M_06B_00001 O13 C14 SING 4 M_06B_00001 O13 C12 SING 5 M_06B_00001 C4 C12 DOUB 6 M_06B_00001 C4 C5 SING 7 M_06B_00001 O6 C7 SING 8 M_06B_00001 O6 C5 SING 9 M_06B_00001 C12 C10 SING 10 M_06B_00001 C5 C8 DOUB 11 M_06B_00001 C10 BR SING 12 M_06B_00001 C10 C9 DOUB 13 M_06B_00001 C8 C9 SING 14 M_06B_00001 C14 H1 SING 15 M_06B_00001 C14 H2 SING 16 M_06B_00001 C14 H3 SING 17 M_06B_00001 O3 H4 SING 18 M_06B_00001 C9 H5 SING 19 M_06B_00001 C8 H6 SING 20 M_06B_00001 C7 H7 SING 21 M_06B_00001 C7 H8 SING 22 M_06B_00001 C7 H9 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_06B_00001 SMILES 'COc1ccc(c(c1C(=O)O)OC)Br' M_06B_00001 SMILES_CANONICAL 'COc1ccc(c(c1C(=O)O)OC)Br' M_06B_00001 InChI 'InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)' M_06B_00001 InChIKey CUQANLQRQJHIQE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_06B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_06C_00001 # _pdbx_chem_comp_model.id M_06C_00001 _pdbx_chem_comp_model.comp_id 06C # _pdbx_chem_comp_model_reference.model_id M_06C_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MOBYEJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_06C_00001 experiment_temperature 90.0 M_06C_00001 publication_doi 10.1039/C4CC00849A M_06C_00001 r_factor 1.54 M_06C_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_06C_00001 C1 C 0 1.837 2.459 6.665 1 M_06C_00001 H H 0 1.290 3.170 6.269 2 M_06C_00001 HA H 0 2.383 2.040 5.967 3 M_06C_00001 HB H 0 2.423 2.842 7.352 4 M_06C_00001 I1 I 0 0.554 0.981 7.559 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_06C_00001 C1 H SING 1 M_06C_00001 C1 HA SING 2 M_06C_00001 C1 HB SING 3 M_06C_00001 C1 I1 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_06C_00001 SMILES CI M_06C_00001 SMILES_CANONICAL CI M_06C_00001 InChI InChI=1S/CH3I/c1-2/h1H3 M_06C_00001 InChIKey INQOMBQAUSQDDS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_06C_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_06Y_00001 # _pdbx_chem_comp_model.id M_06Y_00001 _pdbx_chem_comp_model.comp_id 06Y # _pdbx_chem_comp_model_reference.model_id M_06Y_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEWRAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_06Y_00001 experiment_temperature 295.0 M_06Y_00001 publication_doi 10.1071/CH9941097 M_06Y_00001 r_factor 1.63 M_06Y_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_06Y_00001 C1 C 0 8.110 -0.135 25.093 1 M_06Y_00001 O1 O 0 7.201 -0.333 24.228 2 M_06Y_00001 C2 C 0 8.185 -0.953 26.273 3 M_06Y_00001 O2 O 0 7.677 -1.821 26.422 4 M_06Y_00001 C3 C 0 7.049 -2.718 27.502 5 M_06Y_00001 C4 C 0 7.925 -2.777 28.523 6 M_06Y_00001 C5 C 0 7.843 -3.663 29.519 7 M_06Y_00001 C6 C 0 6.920 -4.623 29.540 8 M_06Y_00001 C7 C 0 5.981 -4.585 28.450 9 M_06Y_00001 C8 C 0 6.069 -3.765 27.436 10 M_06Y_00001 H30 H 0 9.002 -1.476 26.239 11 M_06Y_00001 H31 H 0 8.234 -0.377 27.049 12 M_06Y_00001 H32 H 0 8.628 -2.167 28.533 13 M_06Y_00001 H33 H 0 8.450 -3.607 30.222 14 M_06Y_00001 H34 H 0 6.886 -5.270 30.208 15 M_06Y_00001 H35 H 0 5.269 -5.183 28.467 16 M_06Y_00001 H36 H 0 5.513 -3.856 26.699 17 M_06Y_00001 OXT O 0 9.078 0.657 24.944 18 M_06Y_00001 HXT H 0 8.962 1.107 24.270 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_06Y_00001 C7 C8 DOUB 1 M_06Y_00001 C7 C6 SING 2 M_06Y_00001 C8 C3 SING 3 M_06Y_00001 C6 C5 DOUB 4 M_06Y_00001 C3 O2 SING 5 M_06Y_00001 C3 C4 DOUB 6 M_06Y_00001 O2 C2 SING 7 M_06Y_00001 C5 C4 SING 8 M_06Y_00001 C1 C2 SING 9 M_06Y_00001 C1 O1 DOUB 10 M_06Y_00001 C2 H30 SING 11 M_06Y_00001 C2 H31 SING 12 M_06Y_00001 C4 H32 SING 13 M_06Y_00001 C5 H33 SING 14 M_06Y_00001 C6 H34 SING 15 M_06Y_00001 C7 H35 SING 16 M_06Y_00001 C8 H36 SING 17 M_06Y_00001 C1 OXT SING 18 M_06Y_00001 OXT HXT SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_06Y_00001 SMILES 'c1ccc(cc1)OCC(=O)O' M_06Y_00001 SMILES_CANONICAL 'c1ccc(cc1)OCC(=O)O' M_06Y_00001 InChI 'InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)' M_06Y_00001 InChIKey LCPDWSOZIOUXRV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_06Y_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_07L_00001 # _pdbx_chem_comp_model.id M_07L_00001 _pdbx_chem_comp_model.comp_id 07L # _pdbx_chem_comp_model_reference.model_id M_07L_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DETFOX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_07L_00001 experiment_temperature 295.0 M_07L_00001 publication_doi 10.1107/S0108270185009453 M_07L_00001 r_factor 4.2 M_07L_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_07L_00001 O11 O 0 -0.339 2.237 2.608 1 M_07L_00001 C9 C 0 0.293 2.859 3.451 2 M_07L_00001 C8 C 0 0.714 4.225 3.347 3 M_07L_00001 C7 C 0 1.373 4.815 4.354 4 M_07L_00001 C2 C 0 1.681 4.102 5.548 5 M_07L_00001 O10 O 0 0.599 2.174 4.595 6 M_07L_00001 C3 C 0 1.279 2.766 5.642 7 M_07L_00001 C4 C 0 1.513 1.989 6.753 8 M_07L_00001 C5 C 0 2.175 2.571 7.832 9 M_07L_00001 O12 O 0 2.392 1.799 8.918 10 M_07L_00001 C6 C 0 2.587 3.904 7.778 11 M_07L_00001 C1 C 0 2.358 4.653 6.656 12 M_07L_00001 H1 H 0 0.520 4.651 2.473 13 M_07L_00001 H2 H 0 1.622 5.820 4.314 14 M_07L_00001 H3 H 0 1.263 1.080 6.777 15 M_07L_00001 H4 H 0 2.744 2.337 9.628 16 M_07L_00001 H5 H 0 3.148 4.277 8.513 17 M_07L_00001 H6 H 0 2.657 5.654 6.645 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_07L_00001 O11 C9 DOUB 1 M_07L_00001 C8 C9 SING 2 M_07L_00001 C8 C7 DOUB 3 M_07L_00001 C9 O10 SING 4 M_07L_00001 C7 C2 SING 5 M_07L_00001 O10 C3 SING 6 M_07L_00001 C2 C3 DOUB 7 M_07L_00001 C2 C1 SING 8 M_07L_00001 C3 C4 SING 9 M_07L_00001 C1 C6 DOUB 10 M_07L_00001 C4 C5 DOUB 11 M_07L_00001 C6 C5 SING 12 M_07L_00001 C5 O12 SING 13 M_07L_00001 C8 H1 SING 14 M_07L_00001 C7 H2 SING 15 M_07L_00001 C4 H3 SING 16 M_07L_00001 O12 H4 SING 17 M_07L_00001 C6 H5 SING 18 M_07L_00001 C1 H6 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_07L_00001 SMILES 'c1cc(cc2c1ccc(=O)o2)O' M_07L_00001 SMILES_CANONICAL 'c1cc(cc2c1ccc(=O)o2)O' M_07L_00001 InChI 'InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H' M_07L_00001 InChIKey ORHBXUUXSCNDEV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_07L_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_07V_00001 # _pdbx_chem_comp_model.id M_07V_00001 _pdbx_chem_comp_model.comp_id 07V # _pdbx_chem_comp_model_reference.model_id M_07V_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RERXIV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_07V_00001 experiment_temperature 295.0 M_07V_00001 publication_doi 10.1107/S0108768197002905 M_07V_00001 r_factor 3.0 M_07V_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_07V_00001 CAG C 0 0.000 4.667 -1.479 1 M_07V_00001 CAJ C 0 0.219 4.736 0.018 2 M_07V_00001 OAD O 0 0.370 5.844 0.662 3 M_07V_00001 CAI C 0 0.178 3.497 0.791 4 M_07V_00001 CAC C 0 0.226 3.600 2.313 5 M_07V_00001 CAE C 0 0.062 2.333 0.174 6 M_07V_00001 CAF C 0 0.007 2.161 -1.319 7 M_07V_00001 CAK C 0 0.631 3.366 -2.039 8 M_07V_00001 CAH C 0 0.487 3.235 -3.538 9 M_07V_00001 CAB C 0 -0.823 3.352 -4.097 10 M_07V_00001 CAA C 0 1.550 2.932 -4.277 11 M_07V_00001 H1 H 0 -0.946 4.681 -1.679 12 M_07V_00001 H2 H 0 0.412 5.438 -1.899 13 M_07V_00001 H3 H 0 -0.583 3.235 2.678 14 M_07V_00001 H4 H 0 0.974 3.104 2.638 15 M_07V_00001 H5 H 0 0.309 4.522 2.579 16 M_07V_00001 H6 H 0 0.014 1.569 0.702 17 M_07V_00001 H7 H 0 -0.919 2.058 -1.579 18 M_07V_00001 H8 H 0 0.480 1.349 -1.559 19 M_07V_00001 H9 H 0 1.591 3.380 -1.819 20 M_07V_00001 H10 H 0 -1.454 3.579 -3.418 21 M_07V_00001 H11 H 0 -1.070 2.519 -4.497 22 M_07V_00001 H12 H 0 -0.823 4.040 -4.777 23 M_07V_00001 H13 H 0 2.386 2.863 -3.878 24 M_07V_00001 H14 H 0 1.454 2.788 -5.197 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_07V_00001 CAA CAH DOUB 1 M_07V_00001 CAF CAE SING 2 M_07V_00001 CAF CAK SING 3 M_07V_00001 CAE CAI DOUB 4 M_07V_00001 CAH CAK SING 5 M_07V_00001 CAH CAB SING 6 M_07V_00001 CAK CAG SING 7 M_07V_00001 CAI CAC SING 8 M_07V_00001 CAI CAJ SING 9 M_07V_00001 CAG CAJ SING 10 M_07V_00001 CAJ OAD DOUB 11 M_07V_00001 CAG H1 SING 12 M_07V_00001 CAG H2 SING 13 M_07V_00001 CAC H3 SING 14 M_07V_00001 CAC H4 SING 15 M_07V_00001 CAC H5 SING 16 M_07V_00001 CAE H6 SING 17 M_07V_00001 CAF H7 SING 18 M_07V_00001 CAF H8 SING 19 M_07V_00001 CAK H9 SING 20 M_07V_00001 CAB H10 SING 21 M_07V_00001 CAB H11 SING 22 M_07V_00001 CAB H12 SING 23 M_07V_00001 CAA H13 SING 24 M_07V_00001 CAA H14 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_07V_00001 SMILES 'CC1=CCC(CC1=O)C(=C)C' M_07V_00001 SMILES_CANONICAL 'CC1=CC[C@H](CC1=O)C(=C)C' M_07V_00001 InChI 'InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1' M_07V_00001 InChIKey ULDHMXUKGWMISQ-SECBINFHSA-N # _pdbx_chem_comp_model_audit.model_id M_07V_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_08C_00001 # _pdbx_chem_comp_model.id M_08C_00001 _pdbx_chem_comp_model.comp_id 08C # _pdbx_chem_comp_model_reference.model_id M_08C_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QIBZIL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_08C_00001 experiment_temperature 193.0 M_08C_00001 publication_doi 10.1246/bcsj.79.1426 M_08C_00001 r_factor 5.32 M_08C_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_08C_00001 O1 O 0 -4.179 1.349 21.879 1 M_08C_00001 C13 C 0 -3.426 1.343 20.901 2 M_08C_00001 N1 N 0 -2.357 2.201 20.828 3 M_08C_00001 C6 C 0 -1.523 2.295 19.730 4 M_08C_00001 C3 C 0 -0.454 3.320 19.764 5 M_08C_00001 C4 C 0 -0.223 4.142 20.862 6 M_08C_00001 C5 C 0 0.796 5.092 20.853 7 M_08C_00001 C C 0 1.594 5.232 19.728 8 M_08C_00001 O O 0 2.629 6.116 19.617 9 M_08C_00001 C1 C 0 1.354 4.439 18.610 10 M_08C_00001 C2 C 0 0.358 3.491 18.631 11 M_08C_00001 N N 0 -1.651 1.533 18.688 12 M_08C_00001 C7 C 0 -2.679 0.600 18.690 13 M_08C_00001 C8 C 0 -3.586 0.472 19.755 14 M_08C_00001 C12 C 0 -2.822 -0.256 17.583 15 M_08C_00001 C11 C 0 -3.835 -1.182 17.550 16 M_08C_00001 C10 C 0 -4.743 -1.297 18.612 17 M_08C_00001 C9 C 0 -4.619 -0.472 19.705 18 M_08C_00001 CAA C 0 2.936 6.914 20.757 19 M_08C_00001 H1 H 0 -2.263 2.706 21.568 20 M_08C_00001 H4 H 0 -0.770 4.076 21.667 21 M_08C_00001 H2 H 0 0.185 2.917 17.868 22 M_08C_00001 H5 H 0 0.929 5.677 21.653 23 M_08C_00001 HA H 0 1.916 4.548 17.831 24 M_08C_00001 HAA1 H 0 3.151 6.340 21.541 25 M_08C_00001 HAA2 H 0 3.740 7.430 20.500 26 M_08C_00001 HAA3 H 0 2.154 7.520 20.994 27 M_08C_00001 H12 H 0 -2.184 -0.181 16.865 28 M_08C_00001 H9 H 0 -5.241 -0.522 20.482 29 M_08C_00001 H11 H 0 -3.894 -1.752 16.791 30 M_08C_00001 H10 H 0 -5.457 -1.953 18.588 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_08C_00001 O1 C13 DOUB 1 M_08C_00001 C13 N1 SING 2 M_08C_00001 C13 C8 SING 3 M_08C_00001 N1 C6 SING 4 M_08C_00001 C6 C3 SING 5 M_08C_00001 C6 N DOUB 6 M_08C_00001 C3 C4 SING 7 M_08C_00001 C3 C2 DOUB 8 M_08C_00001 C4 C5 DOUB 9 M_08C_00001 C5 C SING 10 M_08C_00001 C O SING 11 M_08C_00001 C C1 DOUB 12 M_08C_00001 O CAA SING 13 M_08C_00001 C1 C2 SING 14 M_08C_00001 N C7 SING 15 M_08C_00001 C7 C8 SING 16 M_08C_00001 C7 C12 DOUB 17 M_08C_00001 C8 C9 DOUB 18 M_08C_00001 C12 C11 SING 19 M_08C_00001 C11 C10 DOUB 20 M_08C_00001 C10 C9 SING 21 M_08C_00001 N1 H1 SING 22 M_08C_00001 C4 H4 SING 23 M_08C_00001 C2 H2 SING 24 M_08C_00001 C5 H5 SING 25 M_08C_00001 C1 HA SING 26 M_08C_00001 CAA HAA1 SING 27 M_08C_00001 CAA HAA2 SING 28 M_08C_00001 CAA HAA3 SING 29 M_08C_00001 C12 H12 SING 30 M_08C_00001 C9 H9 SING 31 M_08C_00001 C11 H11 SING 32 M_08C_00001 C10 H10 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_08C_00001 SMILES 'COc1ccc(cc1)c2[nH]c(=O)c3ccccc3n2' M_08C_00001 SMILES_CANONICAL 'COc1ccc(cc1)c2[nH]c(=O)c3ccccc3n2' M_08C_00001 InChI ;InChI=1S/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18) ; M_08C_00001 InChIKey HETSSARHFAGODR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_08C_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_08D_00001 # _pdbx_chem_comp_model.id M_08D_00001 _pdbx_chem_comp_model.comp_id 08D # _pdbx_chem_comp_model_reference.model_id M_08D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SLFNMB02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_08D_00001 experiment_temperature 295.0 M_08D_00001 publication_doi None M_08D_00001 r_factor 3.0 M_08D_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_08D_00001 O12 O 0 6.117 4.299 8.274 1 M_08D_00001 S10 S 0 5.742 2.924 8.078 2 M_08D_00001 O11 O 0 5.650 2.039 9.200 3 M_08D_00001 C4 C 0 6.778 2.245 6.852 4 M_08D_00001 C3 C 0 6.832 0.875 6.659 5 M_08D_00001 C2 C 0 7.621 0.359 5.661 6 M_08D_00001 C5 C 0 7.515 3.086 6.040 7 M_08D_00001 C6 C 0 8.313 2.568 5.049 8 M_08D_00001 C1 C 0 8.384 1.192 4.835 9 M_08D_00001 N7 N 0 9.221 0.694 3.870 10 M_08D_00001 N13 N 0 4.211 2.922 7.470 11 M_08D_00001 C15 C 0 3.868 3.638 6.330 12 M_08D_00001 N19 N 0 2.901 3.195 5.581 13 M_08D_00001 O18 O 0 2.766 4.150 4.547 14 M_08D_00001 C17 C 0 3.688 5.109 4.738 15 M_08D_00001 C16 C 0 4.396 4.849 5.832 16 M_08D_00001 C20 C 0 3.725 6.186 3.718 17 M_08D_00001 H1 H 0 6.328 0.296 7.264 18 M_08D_00001 H2 H 0 7.668 -0.607 5.546 19 M_08D_00001 H3 H 0 7.465 4.047 6.162 20 M_08D_00001 H4 H 0 8.834 3.187 4.484 21 M_08D_00001 H5 H 0 9.452 1.330 3.134 22 M_08D_00001 H6 H 0 9.118 -0.166 3.619 23 M_08D_00001 H7 H 0 3.710 2.197 7.657 24 M_08D_00001 H8 H 0 5.065 5.318 6.241 25 M_08D_00001 H9 H 0 4.342 6.865 4.012 26 M_08D_00001 H10 H 0 4.017 5.904 2.924 27 M_08D_00001 H11 H 0 2.910 6.655 3.684 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_08D_00001 N7 C1 SING 1 M_08D_00001 C6 C1 DOUB 2 M_08D_00001 C6 C5 SING 3 M_08D_00001 C1 C2 SING 4 M_08D_00001 C5 C4 DOUB 5 M_08D_00001 C2 C3 DOUB 6 M_08D_00001 C4 C3 SING 7 M_08D_00001 C4 S10 SING 8 M_08D_00001 N13 C15 SING 9 M_08D_00001 N13 S10 SING 10 M_08D_00001 C15 C16 SING 11 M_08D_00001 C15 N19 DOUB 12 M_08D_00001 C16 C17 DOUB 13 M_08D_00001 N19 O18 SING 14 M_08D_00001 C17 O18 SING 15 M_08D_00001 C17 C20 SING 16 M_08D_00001 S10 O12 DOUB 17 M_08D_00001 S10 O11 DOUB 18 M_08D_00001 C3 H1 SING 19 M_08D_00001 C2 H2 SING 20 M_08D_00001 C5 H3 SING 21 M_08D_00001 C6 H4 SING 22 M_08D_00001 N7 H5 SING 23 M_08D_00001 N7 H6 SING 24 M_08D_00001 N13 H7 SING 25 M_08D_00001 C16 H8 SING 26 M_08D_00001 C20 H9 SING 27 M_08D_00001 C20 H10 SING 28 M_08D_00001 C20 H11 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_08D_00001 SMILES 'Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N' M_08D_00001 SMILES_CANONICAL 'Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N' M_08D_00001 InChI ;InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) ; M_08D_00001 InChIKey JLKIGFTWXXRPMT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_08D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_08H_00001 # _pdbx_chem_comp_model.id M_08H_00001 _pdbx_chem_comp_model.comp_id 08H # _pdbx_chem_comp_model_reference.model_id M_08H_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CAKYOE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_08H_00001 experiment_temperature 298.0 M_08H_00001 publication_doi 10.1002/jps.22117 M_08H_00001 r_factor 3.31 M_08H_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_08H_00001 CAS C 0 2.151 2.503 16.244 1 M_08H_00001 CAJ C 0 2.828 2.441 15.021 2 M_08H_00001 CAP C 0 4.058 1.831 14.934 3 M_08H_00001 CLAB CL 0 4.852 1.693 13.389 4 M_08H_00001 CAH C 0 4.673 1.312 16.054 5 M_08H_00001 CAI C 0 4.013 1.342 17.264 6 M_08H_00001 CAU C 0 2.758 1.921 17.358 7 M_08H_00001 NAV N 0 2.041 1.872 18.601 8 M_08H_00001 CAR C 0 2.470 2.026 19.905 9 M_08H_00001 CAA C 0 3.823 2.475 20.322 10 M_08H_00001 NAM N 0 1.478 1.777 20.724 11 M_08H_00001 NAN N 0 0.368 1.448 19.942 12 M_08H_00001 CAT C 0 0.725 1.511 18.693 13 M_08H_00001 CAK C 0 -0.114 1.358 17.483 14 M_08H_00001 NAL N 0 -0.250 2.676 16.833 15 M_08H_00001 CAO C 0 0.809 3.173 16.297 16 M_08H_00001 CAQ C 0 0.708 4.525 15.666 17 M_08H_00001 CAF C 0 1.796 5.384 15.672 18 M_08H_00001 CAD C 0 1.707 6.642 15.105 19 M_08H_00001 CAC C 0 0.535 7.046 14.512 20 M_08H_00001 CAE C 0 -0.560 6.215 14.512 21 M_08H_00001 CAG C 0 -0.482 4.959 15.099 22 M_08H_00001 H1 H 0 2.443 2.814 14.262 23 M_08H_00001 H2 H 0 5.526 0.946 15.994 24 M_08H_00001 H3 H 0 4.411 0.973 18.019 25 M_08H_00001 H4 H 0 4.443 1.749 20.234 26 M_08H_00001 H5 H 0 4.104 3.205 19.764 27 M_08H_00001 H6 H 0 3.797 2.764 21.238 28 M_08H_00001 H7 H 0 0.298 0.728 16.870 29 M_08H_00001 H8 H 0 -0.989 1.018 17.727 30 M_08H_00001 H12 H 0 2.595 5.111 16.062 31 M_08H_00001 H13 H 0 2.439 7.216 15.125 32 M_08H_00001 H14 H 0 0.482 7.884 14.110 33 M_08H_00001 H15 H 0 -1.354 6.494 14.116 34 M_08H_00001 H16 H 0 -1.231 4.407 15.113 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_08H_00001 CAE CAC DOUB 1 M_08H_00001 CAE CAG SING 2 M_08H_00001 CAC CAD SING 3 M_08H_00001 CAG CAQ DOUB 4 M_08H_00001 CAD CAF DOUB 5 M_08H_00001 CAQ CAF SING 6 M_08H_00001 CAQ CAO SING 7 M_08H_00001 NAL CAO DOUB 8 M_08H_00001 NAL CAK SING 9 M_08H_00001 CAO CAS SING 10 M_08H_00001 CAK CAT SING 11 M_08H_00001 CAS CAJ DOUB 12 M_08H_00001 CAS CAU SING 13 M_08H_00001 CAJ CAP SING 14 M_08H_00001 CAT NAN DOUB 15 M_08H_00001 CAT NAV SING 16 M_08H_00001 NAN NAM SING 17 M_08H_00001 NAV CAU SING 18 M_08H_00001 NAV CAR SING 19 M_08H_00001 CAU CAI DOUB 20 M_08H_00001 CAP CLAB SING 21 M_08H_00001 CAP CAH DOUB 22 M_08H_00001 NAM CAR DOUB 23 M_08H_00001 CAR CAA SING 24 M_08H_00001 CAI CAH SING 25 M_08H_00001 CAJ H1 SING 26 M_08H_00001 CAH H2 SING 27 M_08H_00001 CAI H3 SING 28 M_08H_00001 CAA H4 SING 29 M_08H_00001 CAA H5 SING 30 M_08H_00001 CAA H6 SING 31 M_08H_00001 CAK H7 SING 32 M_08H_00001 CAK H8 SING 33 M_08H_00001 CAF H12 SING 34 M_08H_00001 CAD H13 SING 35 M_08H_00001 CAC H14 SING 36 M_08H_00001 CAE H15 SING 37 M_08H_00001 CAG H16 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_08H_00001 SMILES 'Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl' M_08H_00001 SMILES_CANONICAL 'Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl' M_08H_00001 InChI ;InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 ; M_08H_00001 InChIKey VREFGVBLTWBCJP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_08H_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_08J_00001 # _pdbx_chem_comp_model.id M_08J_00001 _pdbx_chem_comp_model.comp_id 08J # _pdbx_chem_comp_model_reference.model_id M_08J_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CUYCAB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_08J_00001 experiment_temperature 293.0 M_08J_00001 publication_doi 10.1021/cg901565q M_08J_00001 r_factor 4.53 M_08J_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_08J_00001 CAU C 0 4.097 3.855 6.732 1 M_08J_00001 CAK C 0 3.104 4.662 7.293 2 M_08J_00001 CAP C 0 2.514 5.637 6.546 3 M_08J_00001 CLAC CL 0 1.267 6.630 7.241 4 M_08J_00001 CAH C 0 2.874 5.856 5.243 5 M_08J_00001 CAI C 0 3.842 5.071 4.669 6 M_08J_00001 CAV C 0 4.450 4.066 5.399 7 M_08J_00001 NAW N 0 5.464 3.263 4.795 8 M_08J_00001 CAR C 0 5.498 2.718 3.534 9 M_08J_00001 CAA C 0 4.359 2.712 2.599 10 M_08J_00001 NAN N 0 6.652 2.123 3.321 11 M_08J_00001 CAJ C 0 7.383 2.297 4.472 12 M_08J_00001 CAS C 0 6.672 2.984 5.402 13 M_08J_00001 CAL C 0 6.881 3.359 6.817 14 M_08J_00001 NAM N 0 5.980 2.557 7.673 15 M_08J_00001 CAO C 0 4.728 2.804 7.582 16 M_08J_00001 CAT C 0 3.816 1.996 8.439 17 M_08J_00001 CAG C 0 4.102 1.746 9.770 18 M_08J_00001 CAE C 0 3.256 0.965 10.541 19 M_08J_00001 CAD C 0 2.126 0.417 9.982 20 M_08J_00001 CAF C 0 1.806 0.650 8.668 21 M_08J_00001 CAQ C 0 2.662 1.426 7.940 22 M_08J_00001 FAB F 0 2.366 1.615 6.634 23 M_08J_00001 H1 H 0 2.845 4.533 8.177 24 M_08J_00001 H2 H 0 2.466 6.532 4.752 25 M_08J_00001 H3 H 0 4.091 5.215 3.785 26 M_08J_00001 H4 H 0 4.626 3.112 1.767 27 M_08J_00001 H5 H 0 4.078 1.807 2.442 28 M_08J_00001 H6 H 0 3.632 3.212 2.976 29 M_08J_00001 H7 H 0 8.250 1.985 4.599 30 M_08J_00001 H8 H 0 6.694 4.304 6.938 31 M_08J_00001 H9 H 0 7.803 3.197 7.067 32 M_08J_00001 H10 H 0 4.870 2.105 10.150 33 M_08J_00001 H11 H 0 3.454 0.812 11.436 34 M_08J_00001 H12 H 0 1.572 -0.119 10.502 35 M_08J_00001 H13 H 0 1.036 0.293 8.289 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_08J_00001 CAJ NAN SING 1 M_08J_00001 CAJ CAS DOUB 2 M_08J_00001 NAN CAR DOUB 3 M_08J_00001 CAS CAL SING 4 M_08J_00001 CAS NAW SING 5 M_08J_00001 CAR CAA SING 6 M_08J_00001 CAR NAW SING 7 M_08J_00001 CAL NAM SING 8 M_08J_00001 NAW CAV SING 9 M_08J_00001 NAM CAO DOUB 10 M_08J_00001 CAV CAI DOUB 11 M_08J_00001 CAV CAU SING 12 M_08J_00001 FAB CAQ SING 13 M_08J_00001 CAO CAU SING 14 M_08J_00001 CAO CAT SING 15 M_08J_00001 CAI CAH SING 16 M_08J_00001 CAU CAK DOUB 17 M_08J_00001 CAQ CAT DOUB 18 M_08J_00001 CAQ CAF SING 19 M_08J_00001 CAT CAG SING 20 M_08J_00001 CAF CAD DOUB 21 M_08J_00001 CAG CAE DOUB 22 M_08J_00001 CAH CAP DOUB 23 M_08J_00001 CAK CAP SING 24 M_08J_00001 CAD CAE SING 25 M_08J_00001 CAP CLAC SING 26 M_08J_00001 CAK H1 SING 27 M_08J_00001 CAH H2 SING 28 M_08J_00001 CAI H3 SING 29 M_08J_00001 CAA H4 SING 30 M_08J_00001 CAA H5 SING 31 M_08J_00001 CAA H6 SING 32 M_08J_00001 CAJ H7 SING 33 M_08J_00001 CAL H8 SING 34 M_08J_00001 CAL H9 SING 35 M_08J_00001 CAG H10 SING 36 M_08J_00001 CAE H11 SING 37 M_08J_00001 CAD H12 SING 38 M_08J_00001 CAF H13 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_08J_00001 SMILES 'Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl' M_08J_00001 SMILES_CANONICAL 'Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl' M_08J_00001 InChI ;InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 ; M_08J_00001 InChIKey DDLIGBOFAVUZHB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_08J_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0A7_00001 # _pdbx_chem_comp_model.id M_0A7_00001 _pdbx_chem_comp_model.comp_id 0A7 # _pdbx_chem_comp_model_reference.model_id M_0A7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HOPHAL11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0A7_00001 experiment_temperature 173.0 M_0A7_00001 publication_doi None M_0A7_00001 r_factor 5.47 M_0A7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0A7_00001 O01 O 0 1.067 0.877 9.746 1 M_0A7_00001 C02 C 0 0.864 5.177 8.224 2 M_0A7_00001 C03 C 0 0.020 4.114 8.532 3 M_0A7_00001 C04 C 0 0.178 2.863 7.959 4 M_0A7_00001 C05 C 0 1.209 2.685 7.017 5 M_0A7_00001 C06 C 0 2.057 3.753 6.720 6 M_0A7_00001 C07 C 0 1.890 4.991 7.322 7 M_0A7_00001 C08 C 0 1.421 1.389 6.328 8 M_0A7_00001 O09 O 0 0.691 0.408 6.451 9 M_0A7_00001 C10 C 0 -0.749 1.748 8.428 10 M_0A7_00001 C11 C 0 -0.062 0.741 9.298 11 M_0A7_00001 O12 O 0 -0.839 -0.286 9.575 12 M_0A7_00001 OXT O 0 2.476 1.372 5.519 13 M_0A7_00001 H02 H 0 0.734 6.025 8.634 14 M_0A7_00001 H03 H 0 -0.686 4.251 9.153 15 M_0A7_00001 H07 H 0 2.478 5.707 7.114 16 M_0A7_00001 H101 H 0 -1.503 2.146 8.932 17 M_0A7_00001 H102 H 0 -1.125 1.287 7.637 18 M_0A7_00001 H06 H 0 2.762 3.630 6.095 19 M_0A7_00001 HOT H 0 2.540 0.495 4.999 20 M_0A7_00001 H12 H 0 -0.476 -0.906 10.283 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0A7_00001 O01 C11 DOUB 1 M_0A7_00001 C02 C03 SING 2 M_0A7_00001 C02 C07 DOUB 3 M_0A7_00001 C02 H02 SING 4 M_0A7_00001 C03 C04 DOUB 5 M_0A7_00001 C03 H03 SING 6 M_0A7_00001 C04 C05 SING 7 M_0A7_00001 C04 C10 SING 8 M_0A7_00001 C05 C06 DOUB 9 M_0A7_00001 C05 C08 SING 10 M_0A7_00001 C06 C07 SING 11 M_0A7_00001 C06 H06 SING 12 M_0A7_00001 C07 H07 SING 13 M_0A7_00001 C08 O09 DOUB 14 M_0A7_00001 C08 OXT SING 15 M_0A7_00001 C10 C11 SING 16 M_0A7_00001 C10 H101 SING 17 M_0A7_00001 C10 H102 SING 18 M_0A7_00001 C11 O12 SING 19 M_0A7_00001 O12 H12 SING 20 M_0A7_00001 OXT HOT SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0A7_00001 SMILES 'c1ccc(c(c1)CC(=O)O)C(=O)O' M_0A7_00001 SMILES_CANONICAL 'c1ccc(c(c1)CC(=O)O)C(=O)O' M_0A7_00001 InChI 'InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)' M_0A7_00001 InChIKey ZHQLTKAVLJKSKR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0A7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0CL_00001 # _pdbx_chem_comp_model.id M_0CL_00001 _pdbx_chem_comp_model.comp_id 0CL # _pdbx_chem_comp_model_reference.model_id M_0CL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HAKVUL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0CL_00001 experiment_temperature 125.0 M_0CL_00001 publication_doi 10.1021/cg049765z M_0CL_00001 r_factor 4.83 M_0CL_00001 all_atoms_have_sites Y M_0CL_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0CL_00001 CL1 CL 0 -2.831 8.756 11.003 1 M_0CL_00001 C2 C 0 -2.111 7.291 11.771 2 M_0CL_00001 C3 C 0 -0.699 7.553 12.218 3 M_0CL_00001 C4 C 0 -0.529 8.715 13.167 4 M_0CL_00001 CL5 CL 0 -1.522 8.498 14.630 5 M_0CL_00001 H2 H 0 -2.118 6.542 11.125 6 M_0CL_00001 H2A H 0 -2.659 7.025 12.552 7 M_0CL_00001 H3 H 0 -0.142 7.720 11.416 8 M_0CL_00001 H3A H 0 -0.352 6.736 12.658 9 M_0CL_00001 H4 H 0 0.424 8.793 13.424 10 M_0CL_00001 H4A H 0 -0.793 9.554 12.711 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0CL_00001 C2 CL1 SING 1 M_0CL_00001 C3 C2 SING 2 M_0CL_00001 C2 H2 SING 3 M_0CL_00001 C2 H2A SING 4 M_0CL_00001 C4 C3 SING 5 M_0CL_00001 C3 H3 SING 6 M_0CL_00001 C3 H3A SING 7 M_0CL_00001 C4 CL5 SING 8 M_0CL_00001 C4 H4 SING 9 M_0CL_00001 C4 H4A SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0CL_00001 SMILES 'C(CCl)CCl' M_0CL_00001 SMILES_CANONICAL 'C(CCl)CCl' M_0CL_00001 InChI InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2 M_0CL_00001 InChIKey YHRUOJUYPBUZOS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0CL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0CT_00001 # _pdbx_chem_comp_model.id M_0CT_00001 _pdbx_chem_comp_model.comp_id 0CT # _pdbx_chem_comp_model_reference.model_id M_0CT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIPVIB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0CT_00001 experiment_temperature 295.0 M_0CT_00001 publication_doi 10.1107/S1600536813026767 M_0CT_00001 r_factor 3.07 M_0CT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0CT_00001 NAF N 0 0.485 10.457 2.662 1 M_0CT_00001 CAH C 0 0.975 9.327 3.211 2 M_0CT_00001 CAC C 0 1.689 9.055 4.378 3 M_0CT_00001 CAA C 0 1.995 7.742 4.588 4 M_0CT_00001 CAB C 0 1.632 6.726 3.692 5 M_0CT_00001 CAD C 0 0.928 6.988 2.564 6 M_0CT_00001 CAI C 0 0.587 8.328 2.326 7 M_0CT_00001 NAG N 0 -0.113 8.918 1.305 8 M_0CT_00001 NAE N 0 -0.164 10.200 1.519 9 M_0CT_00001 H1 H 0 0.576 11.241 3.001 10 M_0CT_00001 H2 H 0 1.939 9.724 4.974 11 M_0CT_00001 H3 H 0 2.464 7.512 5.358 12 M_0CT_00001 H4 H 0 1.880 5.849 3.877 13 M_0CT_00001 H5 H 0 0.682 6.311 1.975 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0CT_00001 NAF NAE SING 1 M_0CT_00001 NAF CAH SING 2 M_0CT_00001 CAC CAH DOUB 3 M_0CT_00001 CAC CAA SING 4 M_0CT_00001 NAE NAG DOUB 5 M_0CT_00001 CAH CAI SING 6 M_0CT_00001 CAA CAB DOUB 7 M_0CT_00001 NAG CAI SING 8 M_0CT_00001 CAI CAD DOUB 9 M_0CT_00001 CAB CAD SING 10 M_0CT_00001 NAF H1 SING 11 M_0CT_00001 CAC H2 SING 12 M_0CT_00001 CAA H3 SING 13 M_0CT_00001 CAB H4 SING 14 M_0CT_00001 CAD H5 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0CT_00001 SMILES 'c1ccc2c(c1)[nH]nn2' M_0CT_00001 SMILES_CANONICAL 'c1ccc2c(c1)[nH]nn2' M_0CT_00001 InChI 'InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)' M_0CT_00001 InChIKey QRUDEWIWKLJBPS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0CT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0CZ_00001 # _pdbx_chem_comp_model.id M_0CZ_00001 _pdbx_chem_comp_model.comp_id 0CZ # _pdbx_chem_comp_model_reference.model_id M_0CZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code REGLAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0CZ_00001 experiment_temperature 115.0 M_0CZ_00001 publication_doi 10.1039/c2ce26148k M_0CZ_00001 r_factor 3.83 M_0CZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0CZ_00001 CAM C 0 6.989 0.154 16.285 1 M_0CZ_00001 CAI C 0 7.267 0.933 15.173 2 M_0CZ_00001 CAQ C 0 6.514 2.072 14.912 3 M_0CZ_00001 OAA O 0 6.812 2.791 13.787 4 M_0CZ_00001 CAJ C 0 5.490 2.431 15.779 5 M_0CZ_00001 CAN C 0 5.229 1.653 16.895 6 M_0CZ_00001 CAS C 0 5.971 0.502 17.172 7 M_0CZ_00001 CAW C 0 5.575 -0.356 18.388 8 M_0CZ_00001 CAU C 0 6.735 -1.268 18.851 9 M_0CZ_00001 FAD F 0 7.006 -2.262 17.994 10 M_0CZ_00001 FAE F 0 7.860 -0.559 19.006 11 M_0CZ_00001 FAC F 0 6.483 -1.844 20.029 12 M_0CZ_00001 CAV C 0 4.416 -1.268 17.926 13 M_0CZ_00001 FAG F 0 4.145 -2.262 18.782 14 M_0CZ_00001 FAH F 0 4.667 -1.844 16.747 15 M_0CZ_00001 FAF F 0 3.290 -0.559 17.770 16 M_0CZ_00001 CAT C 0 5.180 0.502 19.604 17 M_0CZ_00001 CAO C 0 5.921 1.653 19.881 18 M_0CZ_00001 CAK C 0 5.661 2.431 20.997 19 M_0CZ_00001 CAR C 0 4.637 2.072 21.864 20 M_0CZ_00001 OAB O 0 4.338 2.791 22.990 21 M_0CZ_00001 CAL C 0 3.884 0.933 21.603 22 M_0CZ_00001 CAP C 0 4.162 0.154 20.491 23 M_0CZ_00001 H1 H 0 7.500 -0.630 16.446 24 M_0CZ_00001 H2 H 0 7.974 0.688 14.588 25 M_0CZ_00001 H3 H 0 6.383 3.513 13.794 26 M_0CZ_00001 H4 H 0 4.970 3.208 15.608 27 M_0CZ_00001 H5 H 0 4.531 1.908 17.486 28 M_0CZ_00001 H6 H 0 6.620 1.908 19.290 29 M_0CZ_00001 H7 H 0 6.181 3.208 21.169 30 M_0CZ_00001 H8 H 0 4.768 3.513 22.983 31 M_0CZ_00001 H9 H 0 3.177 0.688 22.188 32 M_0CZ_00001 H10 H 0 3.651 -0.630 20.330 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0CZ_00001 FAC CAU SING 1 M_0CZ_00001 FAD CAU SING 2 M_0CZ_00001 FAE CAU SING 3 M_0CZ_00001 CAU CAW SING 4 M_0CZ_00001 CAO CAK DOUB 5 M_0CZ_00001 CAO CAT SING 6 M_0CZ_00001 FAH CAV SING 7 M_0CZ_00001 CAK CAR SING 8 M_0CZ_00001 CAW CAV SING 9 M_0CZ_00001 CAW CAT SING 10 M_0CZ_00001 CAW CAS SING 11 M_0CZ_00001 FAG CAV SING 12 M_0CZ_00001 CAV FAF SING 13 M_0CZ_00001 CAT CAP DOUB 14 M_0CZ_00001 CAM CAS DOUB 15 M_0CZ_00001 CAM CAI SING 16 M_0CZ_00001 CAS CAN SING 17 M_0CZ_00001 CAI CAQ DOUB 18 M_0CZ_00001 CAR OAB SING 19 M_0CZ_00001 CAR CAL DOUB 20 M_0CZ_00001 CAN CAJ DOUB 21 M_0CZ_00001 CAP CAL SING 22 M_0CZ_00001 CAQ CAJ SING 23 M_0CZ_00001 CAQ OAA SING 24 M_0CZ_00001 CAM H1 SING 25 M_0CZ_00001 CAI H2 SING 26 M_0CZ_00001 OAA H3 SING 27 M_0CZ_00001 CAJ H4 SING 28 M_0CZ_00001 CAN H5 SING 29 M_0CZ_00001 CAO H6 SING 30 M_0CZ_00001 CAK H7 SING 31 M_0CZ_00001 OAB H8 SING 32 M_0CZ_00001 CAL H9 SING 33 M_0CZ_00001 CAP H10 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0CZ_00001 SMILES 'c1cc(ccc1C(c2ccc(cc2)O)(C(F)(F)F)C(F)(F)F)O' M_0CZ_00001 SMILES_CANONICAL 'c1cc(ccc1C(c2ccc(cc2)O)(C(F)(F)F)C(F)(F)F)O' M_0CZ_00001 InChI ;InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H ; M_0CZ_00001 InChIKey ZFVMWEVVKGLCIJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0CZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0D8_00001 # _pdbx_chem_comp_model.id M_0D8_00001 _pdbx_chem_comp_model.comp_id 0D8 # _pdbx_chem_comp_model_reference.model_id M_0D8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GOFPUN02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0D8_00001 experiment_temperature 293.0 M_0D8_00001 publication_doi 10.1107/S0108768108012779 M_0D8_00001 r_factor 2.93 M_0D8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0D8_00001 OH O 0 0.859 -0.878 0.757 1 M_0D8_00001 N3 N 0 -3.295 -0.792 -1.855 2 M_0D8_00001 CA3 C 0 -2.272 -0.029 -1.210 3 M_0D8_00001 C7 C 0 -1.210 -0.861 -0.556 4 M_0D8_00001 C8 C 0 -0.116 0.028 0.083 5 M_0D8_00001 H3 H 0 -3.772 -1.184 -1.376 6 M_0D8_00001 HA21 H 0 -2.682 0.537 -0.538 7 M_0D8_00001 HA3 H 0 -1.854 0.550 -1.867 8 M_0D8_00001 H14 H 0 0.332 0.552 -0.600 9 M_0D8_00001 H24 H 0 -0.511 0.635 0.727 10 M_0D8_00001 H89 H 0 -0.805 -1.444 -1.218 11 M_0D8_00001 H99 H 0 -1.612 -1.418 0.128 12 M_0D8_00001 H2 H 0 1.364 -0.370 1.409 13 M_0D8_00001 H1 H 0 -2.885 -1.353 -2.418 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0D8_00001 N3 CA3 SING 1 M_0D8_00001 N3 H3 SING 2 M_0D8_00001 CA3 C7 SING 3 M_0D8_00001 CA3 HA21 SING 4 M_0D8_00001 CA3 HA3 SING 5 M_0D8_00001 C8 H14 SING 6 M_0D8_00001 C8 H24 SING 7 M_0D8_00001 C7 C8 SING 8 M_0D8_00001 C7 H89 SING 9 M_0D8_00001 C7 H99 SING 10 M_0D8_00001 OH C8 SING 11 M_0D8_00001 OH H2 SING 12 M_0D8_00001 N3 H1 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0D8_00001 SMILES 'C(CN)CO' M_0D8_00001 SMILES_CANONICAL 'C(CN)CO' M_0D8_00001 InChI InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2 M_0D8_00001 InChIKey WUGQZFFCHPXWKQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0D8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0FS_00001 # _pdbx_chem_comp_model.id M_0FS_00001 _pdbx_chem_comp_model.comp_id 0FS # _pdbx_chem_comp_model_reference.model_id M_0FS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EFITAO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0FS_00001 experiment_temperature 293.0 M_0FS_00001 publication_doi '10.1016/S0968-0896(01)00366-2' M_0FS_00001 r_factor 3.25 M_0FS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0FS_00001 C01 C 0 0.608 1.207 1.246 1 M_0FS_00001 C02 C 0 -1.108 1.332 2.918 2 M_0FS_00001 C03 C 0 0.111 0.863 2.487 3 M_0FS_00001 C04 C 0 -1.845 2.162 2.087 4 M_0FS_00001 C05 C 0 -0.116 2.051 0.400 5 M_0FS_00001 C06 C 0 -1.357 2.515 0.840 6 M_0FS_00001 C07 C 0 1.667 2.854 -2.944 7 M_0FS_00001 N08 N 0 2.911 2.493 -3.426 8 M_0FS_00001 C09 C 0 3.738 1.793 -2.606 9 M_0FS_00001 S10 S 0 2.926 1.446 -1.067 10 M_0FS_00001 C11 C 0 1.479 2.293 -1.573 11 M_0FS_00001 C12 C 0 -3.188 2.636 2.526 12 M_0FS_00001 C13 C 0 0.327 2.486 -0.925 13 M_0FS_00001 O14 O 0 0.877 3.536 -3.547 14 M_0FS_00001 O15 O 0 4.871 1.451 -2.852 15 M_0FS_00001 F16 F 0 -3.181 3.137 3.760 16 M_0FS_00001 F17 F 0 -4.089 1.664 2.535 17 M_0FS_00001 F18 F 0 -3.671 3.599 1.741 18 M_0FS_00001 H1 H 0 1.432 0.875 0.971 19 M_0FS_00001 H2 H 0 -1.434 1.095 3.757 20 M_0FS_00001 H3 H 0 0.608 0.304 3.040 21 M_0FS_00001 H4 H 0 -1.861 3.068 0.289 22 M_0FS_00001 H5 H 0 3.155 2.706 -4.223 23 M_0FS_00001 H6 H 0 -0.302 2.983 -1.398 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0FS_00001 C03 C01 DOUB 1 M_0FS_00001 C03 C02 SING 2 M_0FS_00001 C01 C05 SING 3 M_0FS_00001 C02 C04 DOUB 4 M_0FS_00001 C05 C13 SING 5 M_0FS_00001 C05 C06 DOUB 6 M_0FS_00001 C04 C06 SING 7 M_0FS_00001 C04 C12 SING 8 M_0FS_00001 C13 C11 DOUB 9 M_0FS_00001 F16 C12 SING 10 M_0FS_00001 O14 C07 DOUB 11 M_0FS_00001 F18 C12 SING 12 M_0FS_00001 C12 F17 SING 13 M_0FS_00001 C11 C07 SING 14 M_0FS_00001 C11 S10 SING 15 M_0FS_00001 C07 N08 SING 16 M_0FS_00001 S10 C09 SING 17 M_0FS_00001 N08 C09 SING 18 M_0FS_00001 C09 O15 DOUB 19 M_0FS_00001 C01 H1 SING 20 M_0FS_00001 C02 H2 SING 21 M_0FS_00001 C03 H3 SING 22 M_0FS_00001 C06 H4 SING 23 M_0FS_00001 N08 H5 SING 24 M_0FS_00001 C13 H6 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0FS_00001 SMILES 'c1cc(cc(c1)C(F)(F)F)C=C2C(=O)NC(=O)S2' M_0FS_00001 SMILES_CANONICAL 'c1cc(cc(c1)C(F)(F)F)/C=C\2/C(=O)NC(=O)S2' M_0FS_00001 InChI ;InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5- ; M_0FS_00001 InChIKey NGJLOFCOEOHFKQ-YVMONPNESA-N # _pdbx_chem_comp_model_audit.model_id M_0FS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0GV_00001 # _pdbx_chem_comp_model.id M_0GV_00001 _pdbx_chem_comp_model.comp_id 0GV # _pdbx_chem_comp_model_reference.model_id M_0GV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OBEHAE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0GV_00001 experiment_temperature 293.0 M_0GV_00001 publication_doi 10.2116/analsci.15.1041 M_0GV_00001 r_factor 6.7 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0GV_00001 C10 C 0 12.913 0.994 14.172 1 M_0GV_00001 C11 C 0 11.933 -0.469 12.291 2 M_0GV_00001 C12 C 0 12.013 -0.908 10.852 3 M_0GV_00001 C13 C 0 12.115 0.290 9.890 4 M_0GV_00001 C14 C 0 13.398 1.068 10.304 5 M_0GV_00001 C15 C 0 13.661 1.982 9.130 6 M_0GV_00001 C16 C 0 13.212 1.198 7.875 7 M_0GV_00001 C17 C 0 12.465 -0.056 8.390 8 M_0GV_00001 C18 C 0 10.880 1.148 9.970 9 M_0GV_00001 C9 C 0 13.083 0.469 12.727 10 M_0GV_00001 C19 C 0 11.580 1.729 14.369 11 M_0GV_00001 C1 C 0 12.984 -0.228 15.123 12 M_0GV_00001 C2 C 0 13.121 0.148 16.614 13 M_0GV_00001 C3 C 0 14.337 0.988 16.837 14 M_0GV_00001 O1 O 0 14.455 1.402 18.202 15 M_0GV_00001 C4 C 0 14.272 2.278 15.989 16 M_0GV_00001 C5 C 0 14.023 1.945 14.513 17 M_0GV_00001 C6 C 0 14.749 2.562 13.579 18 M_0GV_00001 C7 C 0 14.488 2.457 12.149 19 M_0GV_00001 O7 O 0 15.210 3.056 11.357 20 M_0GV_00001 C8 C 0 13.314 1.618 11.719 21 M_0GV_00001 C20 C 0 11.316 -0.482 7.413 22 M_0GV_00001 C21 C 0 10.481 -1.624 7.927 23 M_0GV_00001 C22 C 0 11.910 -0.846 6.050 24 M_0GV_00001 C23 C 0 10.896 -1.148 4.986 25 M_0GV_00001 C24 C 0 11.571 -1.636 3.694 26 M_0GV_00001 C25 C 0 10.746 -2.291 2.796 27 M_0GV_00001 C26 C 0 10.044 -1.420 2.311 28 M_0GV_00001 C27 C 0 11.385 -2.772 1.696 29 M_0GV_00001 H1 H 0 11.958 -1.366 12.928 30 M_0GV_00001 H2 H 0 10.980 0.059 12.440 31 M_0GV_00001 H3 H 0 11.109 -1.485 10.606 32 M_0GV_00001 H4 H 0 12.901 -1.544 10.723 33 M_0GV_00001 H5 H 0 14.211 0.327 10.309 34 M_0GV_00001 H6 H 0 13.080 2.910 9.229 35 M_0GV_00001 H7 H 0 14.732 2.225 9.067 36 M_0GV_00001 H8 H 0 14.087 0.901 7.278 37 M_0GV_00001 H9 H 0 12.541 1.815 7.260 38 M_0GV_00001 H10 H 0 13.191 -0.882 8.413 39 M_0GV_00001 H11 H 0 10.976 1.996 9.276 40 M_0GV_00001 H12 H 0 9.998 0.549 9.697 41 M_0GV_00001 H13 H 0 10.762 1.527 10.997 42 M_0GV_00001 H14 H 0 14.000 -0.139 12.723 43 M_0GV_00001 H15 H 0 11.506 2.082 15.409 44 M_0GV_00001 H16 H 0 11.532 2.589 13.686 45 M_0GV_00001 H17 H 0 10.748 1.043 14.155 46 M_0GV_00001 H18 H 0 12.064 -0.819 14.997 47 M_0GV_00001 H19 H 0 13.853 -0.839 14.838 48 M_0GV_00001 H20 H 0 13.202 -0.771 17.212 49 M_0GV_00001 H21 H 0 12.230 0.712 16.927 50 M_0GV_00001 H22 H 0 15.229 0.418 16.538 51 M_0GV_00001 H23 H 0 15.237 1.932 18.306 52 M_0GV_00001 H24 H 0 13.454 2.913 16.359 53 M_0GV_00001 H25 H 0 15.226 2.819 16.081 54 M_0GV_00001 H26 H 0 15.577 3.175 13.902 55 M_0GV_00001 H27 H 0 12.422 2.260 11.762 56 M_0GV_00001 H28 H 0 10.660 0.390 7.274 57 M_0GV_00001 H29 H 0 10.012 -1.335 8.880 58 M_0GV_00001 H30 H 0 11.121 -2.504 8.086 59 M_0GV_00001 H31 H 0 9.698 -1.867 7.193 60 M_0GV_00001 H32 H 0 12.525 -0.001 5.708 61 M_0GV_00001 H33 H 0 12.546 -1.734 6.180 62 M_0GV_00001 H34 H 0 10.322 -0.236 4.768 63 M_0GV_00001 H35 H 0 10.215 -1.931 5.352 64 M_0GV_00001 H36 H 0 11.998 -0.760 3.185 65 M_0GV_00001 H37 H 0 12.380 -2.327 3.976 66 M_0GV_00001 H38 H 0 10.176 -3.085 3.301 67 M_0GV_00001 H39 H 0 9.355 -1.868 1.580 68 M_0GV_00001 H40 H 0 9.465 -0.930 3.108 69 M_0GV_00001 H41 H 0 10.679 -0.675 1.808 70 M_0GV_00001 H42 H 0 12.157 -3.492 2.007 71 M_0GV_00001 H43 H 0 11.856 -1.940 1.152 72 M_0GV_00001 H44 H 0 10.659 -3.274 1.040 73 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0GV_00001 C27 C25 SING 1 M_0GV_00001 C25 C24 SING 2 M_0GV_00001 C25 C26 SING 3 M_0GV_00001 C24 C23 SING 4 M_0GV_00001 C23 C22 SING 5 M_0GV_00001 C22 C20 SING 6 M_0GV_00001 C20 C21 SING 7 M_0GV_00001 C20 C17 SING 8 M_0GV_00001 C16 C17 SING 9 M_0GV_00001 C16 C15 SING 10 M_0GV_00001 C17 C13 SING 11 M_0GV_00001 C15 C14 SING 12 M_0GV_00001 C13 C14 SING 13 M_0GV_00001 C13 C12 SING 14 M_0GV_00001 C13 C18 SING 15 M_0GV_00001 C14 C8 SING 16 M_0GV_00001 C12 C11 SING 17 M_0GV_00001 O7 C7 DOUB 18 M_0GV_00001 C8 C7 SING 19 M_0GV_00001 C8 C9 SING 20 M_0GV_00001 C7 C6 SING 21 M_0GV_00001 C11 C9 SING 22 M_0GV_00001 C9 C10 SING 23 M_0GV_00001 C6 C5 DOUB 24 M_0GV_00001 C10 C5 SING 25 M_0GV_00001 C10 C1 SING 26 M_0GV_00001 C10 C19 SING 27 M_0GV_00001 C5 C4 SING 28 M_0GV_00001 C1 C2 SING 29 M_0GV_00001 C4 C3 SING 30 M_0GV_00001 C3 C2 SING 31 M_0GV_00001 C3 O1 SING 32 M_0GV_00001 C11 H1 SING 33 M_0GV_00001 C11 H2 SING 34 M_0GV_00001 C12 H3 SING 35 M_0GV_00001 C12 H4 SING 36 M_0GV_00001 C14 H5 SING 37 M_0GV_00001 C15 H6 SING 38 M_0GV_00001 C15 H7 SING 39 M_0GV_00001 C16 H8 SING 40 M_0GV_00001 C16 H9 SING 41 M_0GV_00001 C17 H10 SING 42 M_0GV_00001 C18 H11 SING 43 M_0GV_00001 C18 H12 SING 44 M_0GV_00001 C18 H13 SING 45 M_0GV_00001 C9 H14 SING 46 M_0GV_00001 C19 H15 SING 47 M_0GV_00001 C19 H16 SING 48 M_0GV_00001 C19 H17 SING 49 M_0GV_00001 C1 H18 SING 50 M_0GV_00001 C1 H19 SING 51 M_0GV_00001 C2 H20 SING 52 M_0GV_00001 C2 H21 SING 53 M_0GV_00001 C3 H22 SING 54 M_0GV_00001 O1 H23 SING 55 M_0GV_00001 C4 H24 SING 56 M_0GV_00001 C4 H25 SING 57 M_0GV_00001 C6 H26 SING 58 M_0GV_00001 C8 H27 SING 59 M_0GV_00001 C20 H28 SING 60 M_0GV_00001 C21 H29 SING 61 M_0GV_00001 C21 H30 SING 62 M_0GV_00001 C21 H31 SING 63 M_0GV_00001 C22 H32 SING 64 M_0GV_00001 C22 H33 SING 65 M_0GV_00001 C23 H34 SING 66 M_0GV_00001 C23 H35 SING 67 M_0GV_00001 C24 H36 SING 68 M_0GV_00001 C24 H37 SING 69 M_0GV_00001 C25 H38 SING 70 M_0GV_00001 C26 H39 SING 71 M_0GV_00001 C26 H40 SING 72 M_0GV_00001 C26 H41 SING 73 M_0GV_00001 C27 H42 SING 74 M_0GV_00001 C27 H43 SING 75 M_0GV_00001 C27 H44 SING 76 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0GV_00001 SMILES 'CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C' M_0GV_00001 SMILES_CANONICAL ;C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C ; M_0GV_00001 InChI ;InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 ; M_0GV_00001 InChIKey YIKKMWSQVKJCOP-ABXCMAEBSA-N # _pdbx_chem_comp_model_audit.model_id M_0GV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0GZ_00001 # _pdbx_chem_comp_model.id M_0GZ_00001 _pdbx_chem_comp_model.comp_id 0GZ # _pdbx_chem_comp_model_reference.model_id M_0GZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KISJEC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0GZ_00001 experiment_temperature 93.0 M_0GZ_00001 publication_doi 10.1246/bcsj.80.2436 M_0GZ_00001 r_factor 3.09 M_0GZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0GZ_00001 C8 C 0 10.007 2.519 9.303 1 M_0GZ_00001 C11 C 0 6.017 5.153 7.746 2 M_0GZ_00001 C6 C 0 7.155 4.833 8.654 3 M_0GZ_00001 C4 C 0 9.055 3.664 9.489 4 M_0GZ_00001 C2 C 0 8.159 5.571 10.693 5 M_0GZ_00001 C5 C 0 8.034 3.842 8.498 6 M_0GZ_00001 C3 C 0 9.115 4.492 10.550 7 M_0GZ_00001 O10 O 0 10.913 2.413 10.243 8 M_0GZ_00001 O9 O 0 9.888 1.765 8.360 9 M_0GZ_00001 O7 O 0 8.120 6.394 11.582 10 M_0GZ_00001 O1 O 0 7.197 5.688 9.717 11 M_0GZ_00001 O13 O 0 5.904 4.305 6.767 12 M_0GZ_00001 O12 O 0 5.299 6.121 7.944 13 M_0GZ_00001 H1 H 0 7.985 3.265 7.744 14 M_0GZ_00001 H2 H 0 9.788 4.368 11.209 15 M_0GZ_00001 H3 H 0 11.366 1.718 10.116 16 M_0GZ_00001 H4 H 0 5.271 4.538 6.266 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0GZ_00001 O12 C11 DOUB 1 M_0GZ_00001 O9 C8 DOUB 2 M_0GZ_00001 C11 O13 SING 3 M_0GZ_00001 C11 C6 SING 4 M_0GZ_00001 C5 C6 DOUB 5 M_0GZ_00001 C5 C4 SING 6 M_0GZ_00001 C8 O10 SING 7 M_0GZ_00001 C8 C4 SING 8 M_0GZ_00001 C6 O1 SING 9 M_0GZ_00001 C4 C3 DOUB 10 M_0GZ_00001 O1 C2 SING 11 M_0GZ_00001 C3 C2 SING 12 M_0GZ_00001 C2 O7 DOUB 13 M_0GZ_00001 C5 H1 SING 14 M_0GZ_00001 C3 H2 SING 15 M_0GZ_00001 O10 H3 SING 16 M_0GZ_00001 O13 H4 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0GZ_00001 SMILES 'c1c(cc(=O)oc1C(=O)O)C(=O)O' M_0GZ_00001 SMILES_CANONICAL 'c1c(cc(=O)oc1C(=O)O)C(=O)O' M_0GZ_00001 InChI 'InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)' M_0GZ_00001 InChIKey VRMXCPVFSJVVCA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0GZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0HK_00001 # _pdbx_chem_comp_model.id M_0HK_00001 _pdbx_chem_comp_model.comp_id 0HK # _pdbx_chem_comp_model_reference.model_id M_0HK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GUYGUD01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0HK_00001 experiment_temperature 291.0 M_0HK_00001 publication_doi None M_0HK_00001 r_factor 6.2 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0HK_00001 C28 C 0 4.223 8.508 4.488 1 M_0HK_00001 O29 O 0 4.549 7.617 5.183 2 M_0HK_00001 C31 C 0 4.930 9.184 2.225 3 M_0HK_00001 C32 C 0 6.639 9.158 4.019 4 M_0HK_00001 C34 C 0 4.777 7.954 1.578 5 M_0HK_00001 C35 C 0 4.572 8.188 0.184 6 M_0HK_00001 C36 C 0 4.567 9.481 -0.155 7 M_0HK_00001 C41 C 0 7.643 10.357 4.167 8 M_0HK_00001 C42 C 0 8.574 9.792 4.312 9 M_0HK_00001 C43 C 0 8.881 8.404 4.273 10 M_0HK_00001 O10 O 0 0.012 11.288 3.285 11 M_0HK_00001 O11 O 0 2.997 8.825 4.229 12 M_0HK_00001 O33 O 0 4.869 10.788 3.970 13 M_0HK_00001 S37 S 0 4.808 10.503 1.181 14 M_0HK_00001 S44 S 0 7.315 7.626 4.083 15 M_0HK_00001 C1 C 0 -1.323 7.895 5.368 16 M_0HK_00001 C3 C 0 0.210 9.919 5.368 17 M_0HK_00001 C4 C 0 1.266 8.964 5.896 18 M_0HK_00001 C5 C 0 1.871 8.076 4.816 19 M_0HK_00001 C6 C 0 0.963 7.680 3.663 20 M_0HK_00001 C7 C 0 -0.060 8.769 3.332 21 M_0HK_00001 C8 C 0 0.688 10.056 3.052 22 M_0HK_00001 C9 C 0 0.866 10.743 4.292 23 M_0HK_00001 C12 C 0 -2.111 9.888 4.302 24 M_0HK_00001 C30 C 0 5.185 9.428 3.707 25 M_0HK_00001 N2 N 1 -0.836 9.106 4.604 26 M_0HK_00001 H1 H 0 4.803 7.095 2.001 27 M_0HK_00001 H2 H 0 4.452 7.491 -0.454 28 M_0HK_00001 H3 H 0 4.443 9.806 -1.042 29 M_0HK_00001 H4 H 0 7.476 11.304 4.122 30 M_0HK_00001 H5 H 0 9.340 10.362 4.515 31 M_0HK_00001 H6 H 0 9.743 7.962 4.338 32 M_0HK_00001 H7 H 0 5.464 11.351 3.487 33 M_0HK_00001 H8 H 0 -1.767 8.172 6.161 34 M_0HK_00001 H9 H 0 -1.924 7.396 4.827 35 M_0HK_00001 H10 H 0 -0.580 7.343 5.602 36 M_0HK_00001 H11 H 0 -0.174 10.456 6.056 37 M_0HK_00001 H12 H 0 1.970 9.475 6.288 38 M_0HK_00001 H13 H 0 0.873 8.411 6.560 39 M_0HK_00001 H14 H 0 2.209 7.281 5.226 40 M_0HK_00001 H15 H 0 1.500 7.523 2.892 41 M_0HK_00001 H16 H 0 0.501 6.883 3.891 42 M_0HK_00001 H17 H 0 -0.634 8.519 2.615 43 M_0HK_00001 H18 H 0 1.413 10.035 2.428 44 M_0HK_00001 H19 H 0 1.699 11.168 4.482 45 M_0HK_00001 H20 H 0 -2.698 9.349 3.785 46 M_0HK_00001 H21 H 0 -1.896 10.677 3.826 47 M_0HK_00001 H22 H 0 -2.540 10.119 5.122 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0HK_00001 S44 C43 SING 1 M_0HK_00001 S44 C32 SING 2 M_0HK_00001 C43 C42 DOUB 3 M_0HK_00001 C6 C7 SING 4 M_0HK_00001 C6 C5 SING 5 M_0HK_00001 O29 C28 DOUB 6 M_0HK_00001 C7 C8 SING 7 M_0HK_00001 C7 N2 SING 8 M_0HK_00001 C42 C41 SING 9 M_0HK_00001 C32 C41 DOUB 10 M_0HK_00001 C32 C30 SING 11 M_0HK_00001 O33 C30 SING 12 M_0HK_00001 C8 O10 SING 13 M_0HK_00001 C8 C9 SING 14 M_0HK_00001 C28 C30 SING 15 M_0HK_00001 C28 O11 SING 16 M_0HK_00001 C30 C31 SING 17 M_0HK_00001 C12 N2 SING 18 M_0HK_00001 C1 N2 SING 19 M_0HK_00001 N2 C3 SING 20 M_0HK_00001 O10 C9 SING 21 M_0HK_00001 C5 O11 SING 22 M_0HK_00001 C5 C4 SING 23 M_0HK_00001 C9 C3 SING 24 M_0HK_00001 C3 C4 SING 25 M_0HK_00001 C31 S37 SING 26 M_0HK_00001 C31 C34 DOUB 27 M_0HK_00001 S37 C36 SING 28 M_0HK_00001 C34 C35 SING 29 M_0HK_00001 C35 C36 DOUB 30 M_0HK_00001 C34 H1 SING 31 M_0HK_00001 C35 H2 SING 32 M_0HK_00001 C36 H3 SING 33 M_0HK_00001 C41 H4 SING 34 M_0HK_00001 C42 H5 SING 35 M_0HK_00001 C43 H6 SING 36 M_0HK_00001 O33 H7 SING 37 M_0HK_00001 C1 H8 SING 38 M_0HK_00001 C1 H9 SING 39 M_0HK_00001 C1 H10 SING 40 M_0HK_00001 C3 H11 SING 41 M_0HK_00001 C4 H12 SING 42 M_0HK_00001 C4 H13 SING 43 M_0HK_00001 C5 H14 SING 44 M_0HK_00001 C6 H15 SING 45 M_0HK_00001 C6 H16 SING 46 M_0HK_00001 C7 H17 SING 47 M_0HK_00001 C8 H18 SING 48 M_0HK_00001 C9 H19 SING 49 M_0HK_00001 C12 H20 SING 50 M_0HK_00001 C12 H21 SING 51 M_0HK_00001 C12 H22 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0HK_00001 SMILES 'C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C' M_0HK_00001 SMILES_CANONICAL 'C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C' M_0HK_00001 InChI ;InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+ ; M_0HK_00001 InChIKey LERNTVKEWCAPOY-DZZGSBJMSA-N # _pdbx_chem_comp_model_audit.model_id M_0HK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0HN_00001 # _pdbx_chem_comp_model.id M_0HN_00001 _pdbx_chem_comp_model.comp_id 0HN # _pdbx_chem_comp_model_reference.model_id M_0HN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ODAQEQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0HN_00001 experiment_temperature 298.0 M_0HN_00001 publication_doi 10.1107/S1600536806010695 M_0HN_00001 r_factor 4.3 M_0HN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0HN_00001 OAA O 0 -1.957 1.183 4.206 1 M_0HN_00001 CAI C 0 -2.144 1.655 5.361 2 M_0HN_00001 OAB O 0 -2.716 2.776 5.561 3 M_0HN_00001 CAJ C 0 -1.690 0.895 6.536 4 M_0HN_00001 CAE C 0 -1.937 1.402 7.821 5 M_0HN_00001 CAL C 0 -1.487 0.647 8.868 6 M_0HN_00001 OAH O 0 -1.594 0.918 10.202 7 M_0HN_00001 CAF C 0 -1.047 -0.215 10.872 8 M_0HN_00001 OAG O 0 -0.492 -1.090 9.892 9 M_0HN_00001 CAK C 0 -0.827 -0.551 8.682 10 M_0HN_00001 CAD C 0 -0.574 -1.060 7.435 11 M_0HN_00001 CAC C 0 -1.023 -0.306 6.360 12 M_0HN_00001 H1 H 0 -2.884 3.129 4.840 13 M_0HN_00001 H2 H 0 -2.384 2.208 7.953 14 M_0HN_00001 H3 H 0 -0.357 0.067 11.494 15 M_0HN_00001 H4 H 0 -0.126 -1.867 7.317 16 M_0HN_00001 H5 H 0 -0.870 -0.615 5.497 17 M_0HN_00001 H6 H 0 -1.741 -0.673 11.372 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0HN_00001 OAA CAI DOUB 1 M_0HN_00001 CAI OAB SING 2 M_0HN_00001 CAI CAJ SING 3 M_0HN_00001 CAE CAJ DOUB 4 M_0HN_00001 CAE CAL SING 5 M_0HN_00001 CAJ CAC SING 6 M_0HN_00001 CAL OAH SING 7 M_0HN_00001 CAL CAK DOUB 8 M_0HN_00001 OAH CAF SING 9 M_0HN_00001 CAC CAD DOUB 10 M_0HN_00001 CAK CAD SING 11 M_0HN_00001 CAK OAG SING 12 M_0HN_00001 CAF OAG SING 13 M_0HN_00001 OAB H1 SING 14 M_0HN_00001 CAE H2 SING 15 M_0HN_00001 CAF H3 SING 16 M_0HN_00001 CAD H4 SING 17 M_0HN_00001 CAC H5 SING 18 M_0HN_00001 CAF H6 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0HN_00001 SMILES 'c1cc2c(cc1C(=O)O)OCO2' M_0HN_00001 SMILES_CANONICAL 'c1cc2c(cc1C(=O)O)OCO2' M_0HN_00001 InChI 'InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)' M_0HN_00001 InChIKey VDVJGIYXDVPQLP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0HN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0JD_00001 # _pdbx_chem_comp_model.id M_0JD_00001 _pdbx_chem_comp_model.comp_id 0JD # _pdbx_chem_comp_model_reference.model_id M_0JD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BOYHED # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0JD_00001 experiment_temperature 200.0 M_0JD_00001 publication_doi 10.1007/s10870-008-9502-z M_0JD_00001 r_factor 4.27 M_0JD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0JD_00001 OAA O 0 4.860 8.040 0.230 1 M_0JD_00001 CAJ C 0 4.042 8.010 1.256 2 M_0JD_00001 OAB O 0 3.083 8.746 1.416 3 M_0JD_00001 CAM C 0 4.422 6.916 2.240 4 M_0JD_00001 OAI O 0 3.684 7.053 3.448 5 M_0JD_00001 CAL C 0 2.459 6.429 3.469 6 M_0JD_00001 CAF C 0 1.657 6.634 4.584 7 M_0JD_00001 CAD C 0 0.439 5.989 4.681 8 M_0JD_00001 CAC C 0 0.015 5.145 3.670 9 M_0JD_00001 CAE C 0 0.809 4.946 2.555 10 M_0JD_00001 CAK C 0 2.034 5.589 2.448 11 M_0JD_00001 OAH O 0 2.819 5.373 1.328 12 M_0JD_00001 CAG C 0 4.210 5.551 1.619 13 M_0JD_00001 H1 H 0 4.602 8.624 -0.317 14 M_0JD_00001 H2 H 0 5.393 7.014 2.455 15 M_0JD_00001 H3 H 0 1.945 7.215 5.278 16 M_0JD_00001 H4 H 0 -0.109 6.124 5.445 17 M_0JD_00001 H5 H 0 -0.822 4.703 3.742 18 M_0JD_00001 H6 H 0 0.514 4.368 1.861 19 M_0JD_00001 H7 H 0 4.740 5.476 0.786 20 M_0JD_00001 H8 H 0 4.515 4.847 2.245 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0JD_00001 OAB CAJ DOUB 1 M_0JD_00001 CAJ OAA SING 2 M_0JD_00001 CAJ CAM SING 3 M_0JD_00001 CAG CAM SING 4 M_0JD_00001 CAG OAH SING 5 M_0JD_00001 CAM OAI SING 6 M_0JD_00001 OAH CAK SING 7 M_0JD_00001 OAI CAL SING 8 M_0JD_00001 CAK CAL DOUB 9 M_0JD_00001 CAK CAE SING 10 M_0JD_00001 CAL CAF SING 11 M_0JD_00001 CAE CAC DOUB 12 M_0JD_00001 CAF CAD DOUB 13 M_0JD_00001 CAC CAD SING 14 M_0JD_00001 OAA H1 SING 15 M_0JD_00001 CAM H2 SING 16 M_0JD_00001 CAF H3 SING 17 M_0JD_00001 CAD H4 SING 18 M_0JD_00001 CAC H5 SING 19 M_0JD_00001 CAE H6 SING 20 M_0JD_00001 CAG H7 SING 21 M_0JD_00001 CAG H8 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0JD_00001 SMILES 'c1ccc2c(c1)OCC(O2)C(=O)O' M_0JD_00001 SMILES_CANONICAL 'c1ccc2c(c1)OC[C@H](O2)C(=O)O' M_0JD_00001 InChI ;InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1 ; M_0JD_00001 InChIKey HMBHAQMOBKLWRX-QMMMGPOBSA-N # _pdbx_chem_comp_model_audit.model_id M_0JD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0L1_00001 # _pdbx_chem_comp_model.id M_0L1_00001 _pdbx_chem_comp_model.comp_id 0L1 # _pdbx_chem_comp_model_reference.model_id M_0L1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UKOSAP01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0L1_00001 experiment_temperature 173.0 M_0L1_00001 publication_doi 10.1107/S1600536811054043 M_0L1_00001 r_factor 2.91 M_0L1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0L1_00001 O1 O 0 4.629 3.649 6.835 1 M_0L1_00001 C2 C 0 4.423 4.939 6.991 2 M_0L1_00001 O2 O 0 3.562 5.556 6.388 3 M_0L1_00001 C3 C 0 5.358 5.550 7.986 4 M_0L1_00001 C4 C 0 5.429 7.060 7.974 5 M_0L1_00001 C5 C 0 6.395 7.602 9.017 6 M_0L1_00001 C6 C 0 6.465 9.112 9.004 7 M_0L1_00001 C7 C 0 7.401 9.722 10.000 8 M_0L1_00001 O4 O 0 8.262 9.106 10.602 9 M_0L1_00001 O3 O 0 7.195 11.012 10.156 10 M_0L1_00001 H1 H 0 4.047 3.292 6.176 11 M_0L1_00001 H2 H 0 5.085 5.258 8.892 12 M_0L1_00001 H3 H 0 6.267 5.194 7.821 13 M_0L1_00001 H4 H 0 4.526 7.428 8.145 14 M_0L1_00001 H5 H 0 5.715 7.364 7.076 15 M_0L1_00001 H6 H 0 7.298 7.233 8.845 16 M_0L1_00001 H7 H 0 6.108 7.298 9.914 17 M_0L1_00001 H8 H 0 6.739 9.404 8.099 18 M_0L1_00001 H9 H 0 5.557 9.468 9.170 19 M_0L1_00001 H10 H 0 7.777 11.370 10.814 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0L1_00001 O2 C2 DOUB 1 M_0L1_00001 C2 C3 SING 2 M_0L1_00001 C2 O1 SING 3 M_0L1_00001 C3 C4 SING 4 M_0L1_00001 C4 C5 SING 5 M_0L1_00001 C5 C6 SING 6 M_0L1_00001 C6 C7 SING 7 M_0L1_00001 C7 O4 DOUB 8 M_0L1_00001 C7 O3 SING 9 M_0L1_00001 O1 H1 SING 10 M_0L1_00001 C3 H2 SING 11 M_0L1_00001 C3 H3 SING 12 M_0L1_00001 C4 H4 SING 13 M_0L1_00001 C4 H5 SING 14 M_0L1_00001 C5 H6 SING 15 M_0L1_00001 C5 H7 SING 16 M_0L1_00001 C6 H8 SING 17 M_0L1_00001 C6 H9 SING 18 M_0L1_00001 O3 H10 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0L1_00001 SMILES 'C(CCC(=O)O)CC(=O)O' M_0L1_00001 SMILES_CANONICAL 'C(CCC(=O)O)CC(=O)O' M_0L1_00001 InChI 'InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)' M_0L1_00001 InChIKey WNLRTRBMVRJNCN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0L1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0LA_00001 # _pdbx_chem_comp_model.id M_0LA_00001 _pdbx_chem_comp_model.comp_id 0LA # _pdbx_chem_comp_model_reference.model_id M_0LA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UQOBIM02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0LA_00001 experiment_temperature 150.0 M_0LA_00001 publication_doi 10.1002/jps.22470 M_0LA_00001 r_factor 2.68 M_0LA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0LA_00001 CL CL 0 -0.516 3.639 15.709 1 M_0LA_00001 C3 C 0 -0.463 4.605 17.182 2 M_0LA_00001 C2 C 0 -1.082 5.859 17.183 3 M_0LA_00001 C1 C 0 -1.063 6.649 18.323 4 M_0LA_00001 C9A C 0 -0.414 6.156 19.451 5 M_0LA_00001 N9 N 0 -0.248 6.729 20.701 6 M_0LA_00001 C4 C 0 0.185 4.104 18.296 7 M_0LA_00001 C4A C 0 0.214 4.887 19.451 8 M_0LA_00001 C4B C 0 0.780 4.702 20.769 9 M_0LA_00001 C5 C 0 1.508 3.684 21.385 10 M_0LA_00001 C6 C 0 1.906 3.835 22.704 11 M_0LA_00001 C8A C 0 0.471 5.866 21.511 12 M_0LA_00001 C8 C 0 0.873 6.023 22.835 13 M_0LA_00001 C7 C 0 1.592 4.996 23.435 14 M_0LA_00001 C10 C 0 2.017 5.124 24.895 15 M_0LA_00001 C14 C 0 2.436 3.731 25.380 16 M_0LA_00001 C11 C 0 0.819 5.537 25.736 17 M_0LA_00001 O13 O 0 0.611 6.648 26.181 18 M_0LA_00001 O12 O 0 -0.005 4.543 25.926 19 M_0LA_00001 H1 H 0 -1.576 6.208 16.289 20 M_0LA_00001 H2 H 0 -1.541 7.619 18.324 21 M_0LA_00001 H3 H 0 -0.589 7.632 20.974 22 M_0LA_00001 H4 H 0 0.654 3.131 18.264 23 M_0LA_00001 H5 H 0 1.765 2.784 20.843 24 M_0LA_00001 H6 H 0 2.477 3.050 23.179 25 M_0LA_00001 H7 H 0 0.634 6.923 23.386 26 M_0LA_00001 H8 H 0 2.845 5.820 25.032 27 M_0LA_00001 H9 H 0 3.462 3.548 25.105 28 M_0LA_00001 H10 H 0 2.336 3.678 26.452 29 M_0LA_00001 H11 H 0 1.804 2.986 24.923 30 M_0LA_00001 H12 H 0 -0.846 4.598 26.403 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0LA_00001 O13 C11 DOUB 1 M_0LA_00001 O12 C11 SING 2 M_0LA_00001 C11 C10 SING 3 M_0LA_00001 N9 C8A SING 4 M_0LA_00001 N9 C9A SING 5 M_0LA_00001 C8 C8A DOUB 6 M_0LA_00001 C8 C7 SING 7 M_0LA_00001 C10 C7 SING 8 M_0LA_00001 C10 C14 SING 9 M_0LA_00001 C8A C4B SING 10 M_0LA_00001 C1 C9A DOUB 11 M_0LA_00001 C1 C2 SING 12 M_0LA_00001 C9A C4A SING 13 M_0LA_00001 C7 C6 DOUB 14 M_0LA_00001 C2 C3 DOUB 15 M_0LA_00001 C4B C4A SING 16 M_0LA_00001 C4B C5 DOUB 17 M_0LA_00001 C4A C4 DOUB 18 M_0LA_00001 C6 C5 SING 19 M_0LA_00001 C3 C4 SING 20 M_0LA_00001 C3 CL SING 21 M_0LA_00001 C2 H1 SING 22 M_0LA_00001 C1 H2 SING 23 M_0LA_00001 N9 H3 SING 24 M_0LA_00001 C4 H4 SING 25 M_0LA_00001 C5 H5 SING 26 M_0LA_00001 C6 H6 SING 27 M_0LA_00001 C8 H7 SING 28 M_0LA_00001 C10 H8 SING 29 M_0LA_00001 C14 H9 SING 30 M_0LA_00001 C14 H10 SING 31 M_0LA_00001 C14 H11 SING 32 M_0LA_00001 O12 H12 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0LA_00001 SMILES 'CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O' M_0LA_00001 SMILES_CANONICAL 'C[C@@H](c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O' M_0LA_00001 InChI ;InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1 ; M_0LA_00001 InChIKey PUXBGTOOZJQSKH-QMMMGPOBSA-N # _pdbx_chem_comp_model_audit.model_id M_0LA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0LY_00001 # _pdbx_chem_comp_model.id M_0LY_00001 _pdbx_chem_comp_model.comp_id 0LY # _pdbx_chem_comp_model_reference.model_id M_0LY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEFGIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0LY_00001 experiment_temperature 213.0 M_0LY_00001 publication_doi 10.1055/s-2006-926339 M_0LY_00001 r_factor 10.22 M_0LY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0LY_00001 C2 C 0 3.363 3.612 9.509 1 M_0LY_00001 C7 C 0 3.017 2.349 9.920 2 M_0LY_00001 C6 C 0 4.030 1.464 10.271 3 M_0LY_00001 C5 C 0 5.366 1.846 10.174 4 M_0LY_00001 N8 N 0 6.393 0.909 10.454 5 M_0LY_00001 C9 C 0 6.470 0.190 11.583 6 M_0LY_00001 O23 O 0 5.710 0.281 12.534 7 M_0LY_00001 C10 C 0 7.641 -0.799 11.576 8 M_0LY_00001 O22 O 0 8.336 -0.964 10.577 9 M_0LY_00001 N11 N 0 7.795 -1.441 12.717 10 M_0LY_00001 C12 C 0 8.822 -2.458 12.937 11 M_0LY_00001 C17 C 0 8.259 -3.588 13.776 12 M_0LY_00001 C16 C 0 9.295 -4.692 14.035 13 M_0LY_00001 C21 C 0 9.510 -5.515 12.761 14 M_0LY_00001 C20 C 0 8.790 -5.625 15.131 15 M_0LY_00001 N15 N 0 10.576 -4.134 14.523 16 M_0LY_00001 C14 C 0 11.127 -2.917 13.904 17 M_0LY_00001 C19 C 0 11.870 -3.247 12.609 18 M_0LY_00001 C18 C 0 12.146 -2.339 14.878 19 M_0LY_00001 C13 C 0 10.043 -1.859 13.639 20 M_0LY_00001 C4 C 0 5.688 3.115 9.766 21 M_0LY_00001 C3 C 0 4.677 4.020 9.440 22 M_0LY_00001 BR BR 0 1.980 4.815 9.004 23 M_0LY_00001 H1 H 0 2.115 2.089 9.962 24 M_0LY_00001 H2 H 0 3.812 0.605 10.579 25 M_0LY_00001 H3 H 0 7.014 0.793 9.856 26 M_0LY_00001 H4 H 0 7.258 -1.250 13.374 27 M_0LY_00001 H5 H 0 9.104 -2.821 12.060 28 M_0LY_00001 H6 H 0 7.951 -3.227 14.635 29 M_0LY_00001 H7 H 0 7.484 -3.974 13.317 30 M_0LY_00001 H8 H 0 8.693 -5.990 12.542 31 M_0LY_00001 H9 H 0 9.746 -4.923 12.029 32 M_0LY_00001 H10 H 0 10.226 -6.153 12.906 33 M_0LY_00001 H11 H 0 9.455 -6.309 15.303 34 M_0LY_00001 H12 H 0 7.962 -6.041 14.847 35 M_0LY_00001 H13 H 0 8.634 -5.115 15.942 36 M_0LY_00001 H14 H 0 10.436 -3.954 15.254 37 M_0LY_00001 H16 H 0 11.232 -3.523 11.931 38 M_0LY_00001 H17 H 0 12.349 -2.464 12.301 39 M_0LY_00001 H18 H 0 12.499 -3.969 12.772 40 M_0LY_00001 H19 H 0 12.827 -3.005 15.066 41 M_0LY_00001 H20 H 0 11.700 -2.092 15.703 42 M_0LY_00001 H21 H 0 12.560 -1.556 14.485 43 M_0LY_00001 H22 H 0 9.765 -1.462 14.491 44 M_0LY_00001 H23 H 0 10.418 -1.145 13.082 45 M_0LY_00001 H24 H 0 6.589 3.375 9.706 46 M_0LY_00001 H25 H 0 4.891 4.895 9.175 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0LY_00001 C19 C14 SING 1 M_0LY_00001 C14 C18 SING 2 M_0LY_00001 C14 N15 SING 3 M_0LY_00001 C14 C13 SING 4 M_0LY_00001 N15 C16 SING 5 M_0LY_00001 C13 C12 SING 6 M_0LY_00001 C16 C20 SING 7 M_0LY_00001 C16 C21 SING 8 M_0LY_00001 C16 C17 SING 9 M_0LY_00001 C12 C17 SING 10 M_0LY_00001 C12 N11 SING 11 M_0LY_00001 O22 C10 DOUB 12 M_0LY_00001 N11 C10 SING 13 M_0LY_00001 C10 C9 SING 14 M_0LY_00001 C9 N8 SING 15 M_0LY_00001 C9 O23 DOUB 16 M_0LY_00001 N8 C5 SING 17 M_0LY_00001 C4 C5 DOUB 18 M_0LY_00001 C4 C3 SING 19 M_0LY_00001 C5 C6 SING 20 M_0LY_00001 C3 C2 DOUB 21 M_0LY_00001 C6 C7 DOUB 22 M_0LY_00001 C2 C7 SING 23 M_0LY_00001 C2 BR SING 24 M_0LY_00001 C7 H1 SING 25 M_0LY_00001 C6 H2 SING 26 M_0LY_00001 N8 H3 SING 27 M_0LY_00001 N11 H4 SING 28 M_0LY_00001 C12 H5 SING 29 M_0LY_00001 C17 H6 SING 30 M_0LY_00001 C17 H7 SING 31 M_0LY_00001 C21 H8 SING 32 M_0LY_00001 C21 H9 SING 33 M_0LY_00001 C21 H10 SING 34 M_0LY_00001 C20 H11 SING 35 M_0LY_00001 C20 H12 SING 36 M_0LY_00001 C20 H13 SING 37 M_0LY_00001 N15 H14 SING 38 M_0LY_00001 C19 H16 SING 39 M_0LY_00001 C19 H17 SING 40 M_0LY_00001 C19 H18 SING 41 M_0LY_00001 C18 H19 SING 42 M_0LY_00001 C18 H20 SING 43 M_0LY_00001 C18 H21 SING 44 M_0LY_00001 C13 H22 SING 45 M_0LY_00001 C13 H23 SING 46 M_0LY_00001 C4 H24 SING 47 M_0LY_00001 C3 H25 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0LY_00001 SMILES 'CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Br)C' M_0LY_00001 SMILES_CANONICAL 'CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Br)C' M_0LY_00001 InChI ;InChI=1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23) ; M_0LY_00001 InChIKey QQRFLGRIDNNARB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0LY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0MK_00001 # _pdbx_chem_comp_model.id M_0MK_00001 _pdbx_chem_comp_model.comp_id 0MK # _pdbx_chem_comp_model_reference.model_id M_0MK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TEKMED # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0MK_00001 experiment_temperature 100.0 M_0MK_00001 publication_doi 10.1002/hlca.201200339 M_0MK_00001 r_factor 3.25 M_0MK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0MK_00001 C1 C 0 7.979 -3.113 -5.681 1 M_0MK_00001 C2 C 0 7.669 -3.719 -4.319 2 M_0MK_00001 C3 C 0 6.626 -2.921 -3.551 3 M_0MK_00001 C4 C 0 5.412 -2.670 -4.441 4 M_0MK_00001 C5 C 0 5.863 -2.005 -5.728 5 M_0MK_00001 O1 O 0 8.717 -4.041 -6.401 6 M_0MK_00001 O2 O 0 8.868 -3.763 -3.558 7 M_0MK_00001 O3 O 0 7.197 -1.678 -3.133 8 M_0MK_00001 O4 O 0 4.454 -1.832 -3.796 9 M_0MK_00001 O5 O 0 6.755 -2.897 -6.407 10 M_0MK_00001 H1 H 0 8.427 -2.216 -5.577 11 M_0MK_00001 H2 H 0 7.321 -4.629 -4.479 12 M_0MK_00001 H3 H 0 6.349 -3.416 -2.757 13 M_0MK_00001 H4 H 0 5.022 -3.537 -4.671 14 M_0MK_00001 H5 H 0 5.093 -1.907 -6.354 15 M_0MK_00001 H6 H 0 6.275 -1.110 -5.557 16 M_0MK_00001 H7 H 0 9.163 -3.616 -7.057 17 M_0MK_00001 H8 H 0 9.213 -4.509 -3.616 18 M_0MK_00001 H9 H 0 7.053 -1.615 -2.247 19 M_0MK_00001 H10 H 0 3.956 -2.342 -3.376 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0MK_00001 O4 C4 SING 1 M_0MK_00001 C4 C5 SING 2 M_0MK_00001 C4 C3 SING 3 M_0MK_00001 C5 O5 SING 4 M_0MK_00001 C3 O3 SING 5 M_0MK_00001 C3 C2 SING 6 M_0MK_00001 O5 C1 SING 7 M_0MK_00001 C2 C1 SING 8 M_0MK_00001 C2 O2 SING 9 M_0MK_00001 C1 O1 SING 10 M_0MK_00001 C1 H1 SING 11 M_0MK_00001 C2 H2 SING 12 M_0MK_00001 C3 H3 SING 13 M_0MK_00001 C4 H4 SING 14 M_0MK_00001 C5 H5 SING 15 M_0MK_00001 C5 H6 SING 16 M_0MK_00001 O1 H7 SING 17 M_0MK_00001 O2 H8 SING 18 M_0MK_00001 O3 H9 SING 19 M_0MK_00001 O4 H10 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0MK_00001 SMILES 'C1C(C(C(C(O1)O)O)O)O' M_0MK_00001 SMILES_CANONICAL 'C1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O' M_0MK_00001 InChI 'InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m0/s1' M_0MK_00001 InChIKey SRBFZHDQGSBBOR-FCAWWPLPSA-N # _pdbx_chem_comp_model_audit.model_id M_0MK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0N7_00001 # _pdbx_chem_comp_model.id M_0N7_00001 _pdbx_chem_comp_model.comp_id 0N7 # _pdbx_chem_comp_model_reference.model_id M_0N7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AFIMOT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0N7_00001 experiment_temperature 100.0 M_0N7_00001 publication_doi 10.1107/S1600536813019843 M_0N7_00001 r_factor 3.22 M_0N7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0N7_00001 O13 O 0 7.321 7.780 6.124 1 M_0N7_00001 C10 C 0 6.161 7.732 5.773 2 M_0N7_00001 N9 N 0 5.437 6.534 5.881 3 M_0N7_00001 O12 O 0 6.195 5.446 6.296 4 M_0N7_00001 C8 C 0 4.109 6.315 5.610 5 M_0N7_00001 O11 O 0 3.626 5.208 5.803 6 M_0N7_00001 C7 C 0 3.310 7.470 5.092 7 M_0N7_00001 C2 C 0 4.049 8.759 4.887 8 M_0N7_00001 C3 C 0 5.402 8.873 5.213 9 M_0N7_00001 C4 C 0 6.088 10.082 5.009 10 M_0N7_00001 C5 C 0 5.416 11.176 4.492 11 M_0N7_00001 C6 C 0 4.057 11.070 4.167 12 M_0N7_00001 C1 C 0 3.385 9.870 4.358 13 M_0N7_00001 H1 H 0 5.707 4.910 6.720 14 M_0N7_00001 H2 H 0 2.566 7.637 5.724 15 M_0N7_00001 H3 H 0 2.908 7.203 4.228 16 M_0N7_00001 H4 H 0 7.011 10.148 5.224 17 M_0N7_00001 H5 H 0 5.874 11.996 4.357 18 M_0N7_00001 H6 H 0 3.595 11.821 3.816 19 M_0N7_00001 H7 H 0 2.466 9.803 4.127 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0N7_00001 C5 C6 DOUB 1 M_0N7_00001 C5 C4 SING 2 M_0N7_00001 C6 C1 SING 3 M_0N7_00001 C4 C3 DOUB 4 M_0N7_00001 C1 C2 DOUB 5 M_0N7_00001 C3 C2 SING 6 M_0N7_00001 C3 C10 SING 7 M_0N7_00001 C2 C7 SING 8 M_0N7_00001 O13 C10 DOUB 9 M_0N7_00001 C10 N9 SING 10 M_0N7_00001 C7 C8 SING 11 M_0N7_00001 N9 C8 SING 12 M_0N7_00001 N9 O12 SING 13 M_0N7_00001 C8 O11 DOUB 14 M_0N7_00001 O12 H1 SING 15 M_0N7_00001 C7 H2 SING 16 M_0N7_00001 C7 H3 SING 17 M_0N7_00001 C4 H4 SING 18 M_0N7_00001 C5 H5 SING 19 M_0N7_00001 C6 H6 SING 20 M_0N7_00001 C1 H7 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0N7_00001 SMILES 'c1ccc2c(c1)CC(=O)N(C2=O)O' M_0N7_00001 SMILES_CANONICAL 'c1ccc2c(c1)CC(=O)N(C2=O)O' M_0N7_00001 InChI 'InChI=1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2' M_0N7_00001 InChIKey ZXAICCBFIBBVAR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0N7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0OK_00001 # _pdbx_chem_comp_model.id M_0OK_00001 _pdbx_chem_comp_model.comp_id 0OK # _pdbx_chem_comp_model_reference.model_id M_0OK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BAPBUQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0OK_00001 experiment_temperature 297.0 M_0OK_00001 publication_doi '10.1016/S0040-4039(03)00449-0' M_0OK_00001 r_factor 3.58 M_0OK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0OK_00001 CAG C 0 4.009 1.285 7.294 1 M_0OK_00001 CAC C 0 2.662 1.315 6.996 2 M_0OK_00001 CAB C 0 1.749 0.835 7.904 3 M_0OK_00001 CAD C 0 2.175 0.312 9.101 4 M_0OK_00001 CAH C 0 3.515 0.263 9.407 5 M_0OK_00001 CAM C 0 4.423 0.759 8.494 6 M_0OK_00001 NAQ N 0 5.838 0.701 8.779 7 M_0OK_00001 CAK C 0 6.671 0.101 7.854 8 M_0OK_00001 NAL N 0 7.947 0.032 7.913 9 M_0OK_00001 CAO C 0 8.546 0.637 9.015 10 M_0OK_00001 CAI C 0 9.941 0.640 9.093 11 M_0OK_00001 CAE C 0 10.563 1.255 10.139 12 M_0OK_00001 CAF C 0 9.828 1.862 11.144 13 M_0OK_00001 CAJ C 0 8.460 1.858 11.087 14 M_0OK_00001 CAP C 0 7.809 1.242 10.026 15 M_0OK_00001 CAN C 0 6.353 1.288 9.937 16 M_0OK_00001 OAA O 0 5.620 1.799 10.766 17 M_0OK_00001 H1 H 0 4.630 1.617 6.688 18 M_0OK_00001 H2 H 0 2.372 1.660 6.181 19 M_0OK_00001 H3 H 0 0.840 0.863 7.707 20 M_0OK_00001 H4 H 0 1.551 -0.013 9.709 21 M_0OK_00001 H5 H 0 3.803 -0.098 10.214 22 M_0OK_00001 H6 H 0 6.264 -0.292 7.116 23 M_0OK_00001 H7 H 0 10.445 0.221 8.433 24 M_0OK_00001 H8 H 0 11.493 1.266 10.178 25 M_0OK_00001 H9 H 0 10.262 2.273 11.856 26 M_0OK_00001 H10 H 0 7.966 2.266 11.762 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0OK_00001 CAB CAC DOUB 1 M_0OK_00001 CAB CAD SING 2 M_0OK_00001 CAC CAG SING 3 M_0OK_00001 CAD CAH DOUB 4 M_0OK_00001 CAG CAM DOUB 5 M_0OK_00001 CAH CAM SING 6 M_0OK_00001 CAM NAQ SING 7 M_0OK_00001 NAQ CAK SING 8 M_0OK_00001 NAQ CAN SING 9 M_0OK_00001 CAK NAL DOUB 10 M_0OK_00001 OAA CAN DOUB 11 M_0OK_00001 CAN CAP SING 12 M_0OK_00001 NAL CAO SING 13 M_0OK_00001 CAP CAO DOUB 14 M_0OK_00001 CAP CAJ SING 15 M_0OK_00001 CAO CAI SING 16 M_0OK_00001 CAJ CAF DOUB 17 M_0OK_00001 CAI CAE DOUB 18 M_0OK_00001 CAF CAE SING 19 M_0OK_00001 CAG H1 SING 20 M_0OK_00001 CAC H2 SING 21 M_0OK_00001 CAB H3 SING 22 M_0OK_00001 CAD H4 SING 23 M_0OK_00001 CAH H5 SING 24 M_0OK_00001 CAK H6 SING 25 M_0OK_00001 CAI H7 SING 26 M_0OK_00001 CAE H8 SING 27 M_0OK_00001 CAF H9 SING 28 M_0OK_00001 CAJ H10 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0OK_00001 SMILES 'c1ccc(cc1)n2cnc3ccccc3c2=O' M_0OK_00001 SMILES_CANONICAL 'c1ccc(cc1)n2cnc3ccccc3c2=O' M_0OK_00001 InChI 'InChI=1S/C14H10N2O/c17-14-12-8-4-5-9-13(12)15-10-16(14)11-6-2-1-3-7-11/h1-10H' M_0OK_00001 InChIKey WAIHFZPSLVDBRV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0OK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0ON_00001 # _pdbx_chem_comp_model.id M_0ON_00001 _pdbx_chem_comp_model.comp_id 0ON # _pdbx_chem_comp_model_reference.model_id M_0ON_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PYDCXA10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0ON_00001 experiment_temperature 295.0 M_0ON_00001 publication_doi None M_0ON_00001 r_factor 3.9 M_0ON_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0ON_00001 CAG C 0 14.861 1.802 3.228 1 M_0ON_00001 CAC C 0 15.647 1.789 4.383 2 M_0ON_00001 CAB C 0 15.492 2.788 5.330 3 M_0ON_00001 CAD C 0 14.576 3.804 5.117 4 M_0ON_00001 CAH C 0 13.785 3.816 3.980 5 M_0ON_00001 CAN C 0 13.923 2.808 3.037 6 M_0ON_00001 NAL N 0 13.097 2.874 1.876 7 M_0ON_00001 CAM C 0 12.617 1.809 1.177 8 M_0ON_00001 OAA O 0 12.867 0.640 1.462 9 M_0ON_00001 CAO C 0 11.736 2.146 0.002 10 M_0ON_00001 CAI C 0 11.900 3.270 -0.778 11 M_0ON_00001 CAE C 0 11.047 3.435 -1.866 12 M_0ON_00001 CAF C 0 10.072 2.497 -2.090 13 M_0ON_00001 NAK N 0 9.874 1.413 -1.322 14 M_0ON_00001 CAJ C 0 10.712 1.256 -0.287 15 M_0ON_00001 H1 H 0 14.939 1.045 2.554 16 M_0ON_00001 H2 H 0 16.344 1.050 4.499 17 M_0ON_00001 H3 H 0 15.993 2.786 6.188 18 M_0ON_00001 H4 H 0 14.415 4.554 5.815 19 M_0ON_00001 H5 H 0 13.108 4.591 3.772 20 M_0ON_00001 H6 H 0 12.758 3.836 1.572 21 M_0ON_00001 H7 H 0 12.618 4.005 -0.570 22 M_0ON_00001 H8 H 0 11.133 4.269 -2.495 23 M_0ON_00001 H9 H 0 9.415 2.517 -2.907 24 M_0ON_00001 H10 H 0 10.540 0.343 0.354 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0ON_00001 CAB CAC DOUB 1 M_0ON_00001 CAB CAD SING 2 M_0ON_00001 CAC CAG SING 3 M_0ON_00001 CAD CAH DOUB 4 M_0ON_00001 CAG CAN DOUB 5 M_0ON_00001 CAH CAN SING 6 M_0ON_00001 CAN NAL SING 7 M_0ON_00001 NAL CAM SING 8 M_0ON_00001 CAM OAA DOUB 9 M_0ON_00001 CAM CAO SING 10 M_0ON_00001 CAJ CAO DOUB 11 M_0ON_00001 CAJ NAK SING 12 M_0ON_00001 CAO CAI SING 13 M_0ON_00001 NAK CAF DOUB 14 M_0ON_00001 CAI CAE DOUB 15 M_0ON_00001 CAF CAE SING 16 M_0ON_00001 CAG H1 SING 17 M_0ON_00001 CAC H2 SING 18 M_0ON_00001 CAB H3 SING 19 M_0ON_00001 CAD H4 SING 20 M_0ON_00001 CAH H5 SING 21 M_0ON_00001 NAL H6 SING 22 M_0ON_00001 CAI H7 SING 23 M_0ON_00001 CAE H8 SING 24 M_0ON_00001 CAF H9 SING 25 M_0ON_00001 CAJ H10 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0ON_00001 SMILES 'c1ccc(cc1)NC(=O)c2cccnc2' M_0ON_00001 SMILES_CANONICAL 'c1ccc(cc1)NC(=O)c2cccnc2' M_0ON_00001 InChI 'InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15)' M_0ON_00001 InChIKey NYQXIOZBHWFCBU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0ON_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0P6_00001 # _pdbx_chem_comp_model.id M_0P6_00001 _pdbx_chem_comp_model.comp_id 0P6 # _pdbx_chem_comp_model_reference.model_id M_0P6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code COXGAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0P6_00001 experiment_temperature 295.0 M_0P6_00001 publication_doi None M_0P6_00001 r_factor 5.0 M_0P6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0P6_00001 CAE C 0 2.609 -0.255 5.583 1 M_0P6_00001 CAG C 0 3.653 -0.726 4.859 2 M_0P6_00001 CAK C 0 3.711 -0.501 3.469 3 M_0P6_00001 CAF C 0 4.781 -0.932 2.630 4 M_0P6_00001 CAC C 0 4.752 -0.654 1.301 5 M_0P6_00001 CAD C 0 3.691 0.074 0.725 6 M_0P6_00001 CAJ C 0 2.638 0.476 1.507 7 M_0P6_00001 OAB O 0 1.588 1.166 0.947 8 M_0P6_00001 CAL C 0 2.629 0.213 2.902 9 M_0P6_00001 NAH N 0 1.566 0.668 3.619 10 M_0P6_00001 CAI C 0 1.564 0.451 4.921 11 M_0P6_00001 NAA N 0 0.491 0.908 5.657 12 M_0P6_00001 H1 H 0 2.470 -0.468 6.525 13 M_0P6_00001 H2 H 0 4.281 -1.233 5.291 14 M_0P6_00001 H3 H 0 5.484 -1.372 3.085 15 M_0P6_00001 H4 H 0 5.514 -1.031 0.771 16 M_0P6_00001 H5 H 0 3.580 0.259 -0.216 17 M_0P6_00001 H6 H 0 1.397 1.364 1.558 18 M_0P6_00001 H7 H 0 0.089 1.356 5.091 19 M_0P6_00001 H8 H 0 0.325 1.072 6.572 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0P6_00001 CAC CAD DOUB 1 M_0P6_00001 CAC CAF SING 2 M_0P6_00001 CAD CAJ SING 3 M_0P6_00001 CAF CAK DOUB 4 M_0P6_00001 CAJ OAB SING 5 M_0P6_00001 CAJ CAL DOUB 6 M_0P6_00001 CAK CAL SING 7 M_0P6_00001 CAK CAG SING 8 M_0P6_00001 CAL NAH SING 9 M_0P6_00001 CAG CAE DOUB 10 M_0P6_00001 NAH CAI DOUB 11 M_0P6_00001 CAE CAI SING 12 M_0P6_00001 CAI NAA SING 13 M_0P6_00001 CAE H1 SING 14 M_0P6_00001 CAG H2 SING 15 M_0P6_00001 CAF H3 SING 16 M_0P6_00001 CAC H4 SING 17 M_0P6_00001 CAD H5 SING 18 M_0P6_00001 OAB H6 SING 19 M_0P6_00001 NAA H7 SING 20 M_0P6_00001 NAA H8 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0P6_00001 SMILES 'c1cc2ccc(nc2c(c1)O)N' M_0P6_00001 SMILES_CANONICAL 'c1cc2ccc(nc2c(c1)O)N' M_0P6_00001 InChI 'InChI=1S/C9H8N2O/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h1-5,12H,(H2,10,11)' M_0P6_00001 InChIKey UFVLIVCXTIGACT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0P6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0PY_00001 # _pdbx_chem_comp_model.id M_0PY_00001 _pdbx_chem_comp_model.comp_id 0PY # _pdbx_chem_comp_model_reference.model_id M_0PY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KIKWOS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0PY_00001 experiment_temperature 100.0 M_0PY_00001 publication_doi 10.1021/ic400275x M_0PY_00001 r_factor 1.86 M_0PY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0PY_00001 C5 C 0 3.690 5.438 13.463 1 M_0PY_00001 N1 N 0 3.820 5.670 12.151 2 M_0PY_00001 C4 C 0 4.269 4.375 14.113 3 M_0PY_00001 C3 C 0 5.039 3.483 13.380 4 M_0PY_00001 C2 C 0 5.163 3.697 12.019 5 M_0PY_00001 C1 C 0 4.552 4.790 11.465 6 M_0PY_00001 H5 H 0 3.167 6.043 13.976 7 M_0PY_00001 H4 H 0 4.145 4.253 15.047 8 M_0PY_00001 H3 H 0 5.468 2.747 13.801 9 M_0PY_00001 H2 H 0 5.663 3.096 11.478 10 M_0PY_00001 H1 H 0 4.655 4.932 10.530 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0PY_00001 C4 C5 DOUB 1 M_0PY_00001 N1 C5 SING 2 M_0PY_00001 C5 H5 SING 3 M_0PY_00001 C1 N1 DOUB 4 M_0PY_00001 C3 C4 SING 5 M_0PY_00001 C4 H4 SING 6 M_0PY_00001 C2 C3 DOUB 7 M_0PY_00001 C3 H3 SING 8 M_0PY_00001 C2 C1 SING 9 M_0PY_00001 C2 H2 SING 10 M_0PY_00001 C1 H1 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0PY_00001 SMILES c1ccncc1 M_0PY_00001 SMILES_CANONICAL c1ccncc1 M_0PY_00001 InChI InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H M_0PY_00001 InChIKey JUJWROOIHBZHMG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0PY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0QA_00001 # _pdbx_chem_comp_model.id M_0QA_00001 _pdbx_chem_comp_model.comp_id 0QA # _pdbx_chem_comp_model_reference.model_id M_0QA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UBENOE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0QA_00001 experiment_temperature 120.0 M_0QA_00001 publication_doi 10.1023/A:1022431223064 M_0QA_00001 r_factor 8.8 M_0QA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0QA_00001 O2 O 0 2.129 0.710 13.484 1 M_0QA_00001 N3 N 0 1.799 0.239 12.413 2 M_0QA_00001 N2 N 0 1.013 1.073 11.710 3 M_0QA_00001 C10 C 0 0.582 2.355 12.212 4 M_0QA_00001 C9 C 0 0.525 0.542 10.458 5 M_0QA_00001 C8 C 0 1.196 1.213 9.261 6 M_0QA_00001 C7 C 0 0.598 0.740 7.942 7 M_0QA_00001 C6 C 0 1.236 1.438 6.766 8 M_0QA_00001 O1 O 0 2.176 2.193 6.909 9 M_0QA_00001 C5 C 0 0.715 1.176 5.392 10 M_0QA_00001 C1 C 0 1.224 1.931 4.319 11 M_0QA_00001 C2 C 0 0.766 1.710 3.048 12 M_0QA_00001 C3 C 0 -0.191 0.718 2.862 13 M_0QA_00001 N1 N 0 -0.691 -0.044 3.837 14 M_0QA_00001 C4 C 0 -0.226 0.209 5.084 15 M_0QA_00001 H1 H 0 0.474 2.326 13.301 16 M_0QA_00001 H2 H 0 -0.407 2.600 11.781 17 M_0QA_00001 H3 H 0 1.288 3.127 11.925 18 M_0QA_00001 H4 H 0 0.703 -0.489 10.431 19 M_0QA_00001 H5 H 0 -0.517 0.704 10.418 20 M_0QA_00001 H6 H 0 2.216 0.977 9.278 21 M_0QA_00001 H7 H 0 1.077 2.248 9.343 22 M_0QA_00001 H8 H 0 -0.433 0.938 7.954 23 M_0QA_00001 H9 H 0 0.748 -0.293 7.849 24 M_0QA_00001 H10 H 0 1.952 2.658 4.495 25 M_0QA_00001 H11 H 0 1.106 2.277 2.241 26 M_0QA_00001 H12 H 0 -0.528 0.547 1.900 27 M_0QA_00001 H13 H 0 -0.606 -0.362 5.871 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0QA_00001 C2 C1 DOUB 1 M_0QA_00001 C2 C3 SING 2 M_0QA_00001 C1 C5 SING 3 M_0QA_00001 C3 N1 DOUB 4 M_0QA_00001 O1 C6 DOUB 5 M_0QA_00001 C5 C6 SING 6 M_0QA_00001 C5 C4 DOUB 7 M_0QA_00001 C6 C7 SING 8 M_0QA_00001 N1 C4 SING 9 M_0QA_00001 C7 C8 SING 10 M_0QA_00001 C9 C8 SING 11 M_0QA_00001 C9 N2 SING 12 M_0QA_00001 N2 C10 SING 13 M_0QA_00001 N2 N3 SING 14 M_0QA_00001 N3 O2 DOUB 15 M_0QA_00001 C10 H1 SING 16 M_0QA_00001 C10 H2 SING 17 M_0QA_00001 C10 H3 SING 18 M_0QA_00001 C9 H4 SING 19 M_0QA_00001 C9 H5 SING 20 M_0QA_00001 C8 H6 SING 21 M_0QA_00001 C8 H7 SING 22 M_0QA_00001 C7 H8 SING 23 M_0QA_00001 C7 H9 SING 24 M_0QA_00001 C1 H10 SING 25 M_0QA_00001 C2 H11 SING 26 M_0QA_00001 C3 H12 SING 27 M_0QA_00001 C4 H13 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0QA_00001 SMILES 'CN(CCCC(=O)c1cccnc1)N=O' M_0QA_00001 SMILES_CANONICAL 'CN(CCCC(=O)c1cccnc1)N=O' M_0QA_00001 InChI ;InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 ; M_0QA_00001 InChIKey FLAQQSHRLBFIEZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0QA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0QE_00001 # _pdbx_chem_comp_model.id M_0QE_00001 _pdbx_chem_comp_model.comp_id 0QE # _pdbx_chem_comp_model_reference.model_id M_0QE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CLMETH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0QE_00001 experiment_temperature 148.0 M_0QE_00001 publication_doi 10.1021/ja01101a059 M_0QE_00001 r_factor 7.0 M_0QE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0QE_00001 C1 C 0 0.000 1.952 3.175 1 M_0QE_00001 CL1 CL 0 0.000 0.694 1.881 2 M_0QE_00001 H H 0 -0.890 1.835 3.792 3 M_0QE_00001 HA H 0 0.890 1.835 3.792 4 M_0QE_00001 HB H 0 0.000 2.945 2.723 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0QE_00001 C1 CL1 SING 1 M_0QE_00001 C1 H SING 2 M_0QE_00001 C1 HA SING 3 M_0QE_00001 C1 HB SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0QE_00001 SMILES CCl M_0QE_00001 SMILES_CANONICAL CCl M_0QE_00001 InChI InChI=1S/CH3Cl/c1-2/h1H3 M_0QE_00001 InChIKey NEHMKBQYUWJMIP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0QE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0R0_00001 # _pdbx_chem_comp_model.id M_0R0_00001 _pdbx_chem_comp_model.comp_id 0R0 # _pdbx_chem_comp_model_reference.model_id M_0R0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TICRUS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0R0_00001 experiment_temperature 295.0 M_0R0_00001 publication_doi 10.1107/S0108270196009419 M_0R0_00001 r_factor 4.01 M_0R0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0R0_00001 NAA N 0 1.577 4.594 6.911 1 M_0R0_00001 CAC C 0 2.313 4.092 7.616 2 M_0R0_00001 CAI C 0 3.247 3.447 8.485 3 M_0R0_00001 CAG C 0 4.606 3.724 8.379 4 M_0R0_00001 CAE C 0 5.495 3.078 9.195 5 M_0R0_00001 CAD C 0 5.026 2.172 10.121 6 M_0R0_00001 CAF C 0 3.688 1.891 10.241 7 M_0R0_00001 CAH C 0 2.770 2.522 9.417 8 M_0R0_00001 OAB O 0 1.443 2.289 9.441 9 M_0R0_00001 H1 H 0 4.926 4.426 7.711 10 M_0R0_00001 H2 H 0 6.470 3.263 9.107 11 M_0R0_00001 H3 H 0 5.589 1.730 10.667 12 M_0R0_00001 H4 H 0 3.334 1.258 10.869 13 M_0R0_00001 H5 H 0 1.160 1.790 10.162 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0R0_00001 NAA CAC TRIP 1 M_0R0_00001 CAG CAE DOUB 2 M_0R0_00001 CAG CAI SING 3 M_0R0_00001 CAC CAI SING 4 M_0R0_00001 CAE CAD SING 5 M_0R0_00001 CAI CAH DOUB 6 M_0R0_00001 CAD CAF DOUB 7 M_0R0_00001 CAH CAF SING 8 M_0R0_00001 CAH OAB SING 9 M_0R0_00001 CAG H1 SING 10 M_0R0_00001 CAE H2 SING 11 M_0R0_00001 CAD H3 SING 12 M_0R0_00001 CAF H4 SING 13 M_0R0_00001 OAB H5 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0R0_00001 SMILES 'c1ccc(c(c1)C#N)O' M_0R0_00001 SMILES_CANONICAL 'c1ccc(c(c1)C#N)O' M_0R0_00001 InChI 'InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H' M_0R0_00001 InChIKey CHZCERSEMVWNHL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0R0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0RN_00001 # _pdbx_chem_comp_model.id M_0RN_00001 _pdbx_chem_comp_model.comp_id 0RN # _pdbx_chem_comp_model_reference.model_id M_0RN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BAFVOT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0RN_00001 experiment_temperature 295.0 M_0RN_00001 publication_doi 10.1021/bi00516a003 M_0RN_00001 r_factor 3.66 M_0RN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0RN_00001 CG2 C 0 -0.759 7.482 14.090 1 M_0RN_00001 CB C 0 0.742 7.676 14.287 2 M_0RN_00001 CG1 C 0 1.196 9.049 13.807 3 M_0RN_00001 SAO S 0 1.113 7.515 16.064 4 M_0RN_00001 OAE O 0 2.504 7.843 16.261 5 M_0RN_00001 OAF O 0 0.124 8.174 16.872 6 M_0RN_00001 CAK C 0 0.972 5.722 16.035 7 M_0RN_00001 CAH C 0 2.094 4.894 16.698 8 M_0RN_00001 CAJ C 0 2.702 4.851 15.308 9 M_0RN_00001 OAD O 0 3.737 4.476 14.826 10 M_0RN_00001 N N 0 1.597 5.456 14.726 11 M_0RN_00001 CA C 0 1.590 6.512 13.700 12 M_0RN_00001 C C 0 1.101 5.972 12.365 13 M_0RN_00001 OXT O 0 0.796 4.842 12.175 14 M_0RN_00001 O O 0 1.084 6.935 11.453 15 M_0RN_00001 H1 H 0 -1.064 6.595 14.301 16 M_0RN_00001 H2 H 0 -1.214 8.144 14.658 17 M_0RN_00001 H3 H 0 -0.876 7.696 13.185 18 M_0RN_00001 H4 H 0 2.046 9.224 14.040 19 M_0RN_00001 H5 H 0 0.788 9.644 14.349 20 M_0RN_00001 H6 H 0 1.089 9.161 12.804 21 M_0RN_00001 H7 H 0 0.013 5.467 16.202 22 M_0RN_00001 H8 H 0 2.691 5.341 17.294 23 M_0RN_00001 H9 H 0 1.821 3.995 17.104 24 M_0RN_00001 H10 H 0 2.547 6.855 13.470 25 M_0RN_00001 H11 H 0 1.051 6.623 10.690 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0RN_00001 OAF SAO DOUB 1 M_0RN_00001 CG2 CB SING 2 M_0RN_00001 CG1 CB SING 3 M_0RN_00001 CB SAO SING 4 M_0RN_00001 CB CA SING 5 M_0RN_00001 SAO CAK SING 6 M_0RN_00001 SAO OAE DOUB 7 M_0RN_00001 CAK N SING 8 M_0RN_00001 CAK CAH SING 9 M_0RN_00001 CA C SING 10 M_0RN_00001 CA N SING 11 M_0RN_00001 OXT C DOUB 12 M_0RN_00001 C O SING 13 M_0RN_00001 N CAJ SING 14 M_0RN_00001 CAH CAJ SING 15 M_0RN_00001 CAJ OAD DOUB 16 M_0RN_00001 CG2 H1 SING 17 M_0RN_00001 CG2 H2 SING 18 M_0RN_00001 CG2 H3 SING 19 M_0RN_00001 CG1 H4 SING 20 M_0RN_00001 CG1 H5 SING 21 M_0RN_00001 CG1 H6 SING 22 M_0RN_00001 CAK H7 SING 23 M_0RN_00001 CAH H8 SING 24 M_0RN_00001 CAH H9 SING 25 M_0RN_00001 CA H10 SING 26 M_0RN_00001 O H11 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0RN_00001 SMILES 'CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C' M_0RN_00001 SMILES_CANONICAL 'CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C' M_0RN_00001 InChI ;InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 ; M_0RN_00001 InChIKey FKENQMMABCRJMK-RITPCOANSA-N # _pdbx_chem_comp_model_audit.model_id M_0RN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0TR_00001 # _pdbx_chem_comp_model.id M_0TR_00001 _pdbx_chem_comp_model.comp_id 0TR # _pdbx_chem_comp_model_reference.model_id M_0TR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TROPOL10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0TR_00001 experiment_temperature 295.0 M_0TR_00001 publication_doi 10.1107/S0567740873002013 M_0TR_00001 r_factor 5.4 M_0TR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0TR_00001 CA1 C 0 1.815 4.411 -0.521 1 M_0TR_00001 OA1 O 0 2.144 5.623 -0.413 2 M_0TR_00001 CA2 C 0 2.884 3.451 -0.296 3 M_0TR_00001 OA2 O 0 4.059 3.993 0.028 4 M_0TR_00001 CA3 C 0 2.839 2.075 -0.363 5 M_0TR_00001 CB3 C 0 1.770 1.241 -0.682 6 M_0TR_00001 CA5 C 0 -0.085 2.828 -1.047 7 M_0TR_00001 CA6 C 0 0.484 4.056 -0.824 8 M_0TR_00001 CAE C 0 0.504 1.547 -1.001 9 M_0TR_00001 HA6 H 0 -0.215 4.896 -0.878 10 M_0TR_00001 HA2 H 0 3.959 4.920 -0.035 11 M_0TR_00001 HAE H 0 -0.154 0.743 -1.278 12 M_0TR_00001 HA5 H 0 -1.141 2.850 -1.264 13 M_0TR_00001 HA3 H 0 3.779 1.559 -0.154 14 M_0TR_00001 HB3 H 0 2.010 0.231 -0.702 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0TR_00001 CA1 OA1 DOUB 1 M_0TR_00001 CA1 CA2 SING 2 M_0TR_00001 CA1 CA6 SING 3 M_0TR_00001 CA2 OA2 SING 4 M_0TR_00001 CA2 CA3 DOUB 5 M_0TR_00001 CA3 CB3 SING 6 M_0TR_00001 CB3 CAE DOUB 7 M_0TR_00001 CA5 CA6 DOUB 8 M_0TR_00001 CA5 CAE SING 9 M_0TR_00001 CA6 HA6 SING 10 M_0TR_00001 OA2 HA2 SING 11 M_0TR_00001 CAE HAE SING 12 M_0TR_00001 CA5 HA5 SING 13 M_0TR_00001 CA3 HA3 SING 14 M_0TR_00001 CB3 HB3 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0TR_00001 SMILES 'c1ccc(c(=O)cc1)O' M_0TR_00001 SMILES_CANONICAL 'c1ccc(c(=O)cc1)O' M_0TR_00001 InChI 'InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)' M_0TR_00001 InChIKey MDYOLVRUBBJPFM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0TR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0TU_00001 # _pdbx_chem_comp_model.id M_0TU_00001 _pdbx_chem_comp_model.comp_id 0TU # _pdbx_chem_comp_model_reference.model_id M_0TU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SAGWUU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0TU_00001 experiment_temperature 296.0 M_0TU_00001 publication_doi 10.1107/S1600536811053359 M_0TU_00001 r_factor 3.01 M_0TU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0TU_00001 CL CL 0 18.369 7.878 5.528 1 M_0TU_00001 C1 C 0 15.259 8.424 7.964 2 M_0TU_00001 C2 C 0 16.360 8.649 7.165 3 M_0TU_00001 C3 C 0 16.659 6.286 6.863 4 M_0TU_00001 C4 C 0 15.540 6.036 7.662 5 M_0TU_00001 C5 C 0 14.831 7.118 8.205 6 M_0TU_00001 C6 C 0 17.037 7.574 6.614 7 M_0TU_00001 C7 C 0 15.047 4.718 7.940 8 M_0TU_00001 C8 C 0 13.958 4.518 8.693 9 M_0TU_00001 C9 C 0 13.230 5.627 9.264 10 M_0TU_00001 N10 N 0 13.712 6.872 8.977 11 M_0TU_00001 O11 O 0 12.233 5.490 9.987 12 M_0TU_00001 H1 H 0 14.803 9.141 8.342 13 M_0TU_00001 H2 H 0 16.645 9.518 6.997 14 M_0TU_00001 H3 H 0 17.144 5.579 6.502 15 M_0TU_00001 H7 H 0 15.497 3.983 7.589 16 M_0TU_00001 H8 H 0 13.666 3.649 8.850 17 M_0TU_00001 HN10 H 0 13.316 7.578 9.346 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0TU_00001 CL C6 SING 1 M_0TU_00001 C1 C2 DOUB 2 M_0TU_00001 C1 C5 SING 3 M_0TU_00001 C2 C6 SING 4 M_0TU_00001 C3 C4 SING 5 M_0TU_00001 C3 C6 DOUB 6 M_0TU_00001 C4 C5 DOUB 7 M_0TU_00001 C4 C7 SING 8 M_0TU_00001 C5 N10 SING 9 M_0TU_00001 C7 C8 DOUB 10 M_0TU_00001 C8 C9 SING 11 M_0TU_00001 C9 N10 SING 12 M_0TU_00001 C9 O11 DOUB 13 M_0TU_00001 C1 H1 SING 14 M_0TU_00001 C2 H2 SING 15 M_0TU_00001 C3 H3 SING 16 M_0TU_00001 C7 H7 SING 17 M_0TU_00001 C8 H8 SING 18 M_0TU_00001 N10 HN10 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0TU_00001 SMILES 'c1cc(=O)[nH]c2c1cc(cc2)Cl' M_0TU_00001 SMILES_CANONICAL 'c1cc(=O)[nH]c2c1cc(cc2)Cl' M_0TU_00001 InChI 'InChI=1S/C9H6ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)' M_0TU_00001 InChIKey OJEBWFGRUPIVSD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0TU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0TX_00001 # _pdbx_chem_comp_model.id M_0TX_00001 _pdbx_chem_comp_model.comp_id 0TX # _pdbx_chem_comp_model_reference.model_id M_0TX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CDMQUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0TX_00001 experiment_temperature 295.0 M_0TX_00001 publication_doi None M_0TX_00001 r_factor 9.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0TX_00001 CL CL 0 5.151 3.563 -7.931 1 M_0TX_00001 N1 N 0 8.495 0.285 -9.770 2 M_0TX_00001 C1 C 0 9.300 -0.728 -9.569 3 M_0TX_00001 C2 C 0 9.566 -1.358 -8.377 4 M_0TX_00001 C3 C 0 8.921 -0.984 -7.224 5 M_0TX_00001 C4 C 0 8.001 0.115 -7.382 6 M_0TX_00001 C5 C 0 7.254 0.600 -6.319 7 M_0TX_00001 C6 C 0 6.413 1.660 -6.523 8 M_0TX_00001 C7 C 0 6.254 2.211 -7.739 9 M_0TX_00001 C8 C 0 6.938 1.765 -8.818 10 M_0TX_00001 C9 C 0 7.827 0.684 -8.641 11 M_0TX_00001 N2 N 0 9.128 -1.552 -6.051 12 M_0TX_00001 C10 C 0 10.075 -2.651 -5.792 13 M_0TX_00001 C11 C 0 9.599 -3.510 -4.643 14 M_0TX_00001 C12 C 0 8.261 -4.205 -4.874 15 M_0TX_00001 C13 C 0 7.857 -5.155 -3.724 16 M_0TX_00001 N3 N 0 8.636 -6.399 -3.713 17 M_0TX_00001 C14 C 0 8.073 -7.461 -4.607 18 M_0TX_00001 C15 C 0 9.082 -8.527 -4.916 19 M_0TX_00001 C16 C 0 8.750 -6.903 -2.247 20 M_0TX_00001 C17 C 0 9.851 -6.190 -1.493 21 M_0TX_00001 C18 C 0 11.460 -2.102 -5.558 22 M_0TX_00001 H11 H 0 9.635 -0.957 -10.284 23 M_0TX_00001 H21 H 0 10.070 -2.014 -8.420 24 M_0TX_00001 H51 H 0 7.453 0.313 -5.449 25 M_0TX_00001 H61 H 0 6.143 1.934 -5.810 26 M_0TX_00001 H81 H 0 6.836 2.176 -9.540 27 M_0TX_00001 HN21 H 0 8.816 -1.320 -5.394 28 M_0TX_00001 H101 H 0 10.115 -3.114 -6.621 29 M_0TX_00001 H112 H 0 9.516 -2.752 -3.706 30 M_0TX_00001 H111 H 0 10.252 -4.352 -4.484 31 M_0TX_00001 H121 H 0 8.443 -4.852 -6.058 32 M_0TX_00001 H122 H 0 7.540 -3.449 -5.028 33 M_0TX_00001 H132 H 0 8.022 -4.637 -2.803 34 M_0TX_00001 H131 H 0 6.888 -5.367 -3.794 35 M_0TX_00001 H142 H 0 7.210 -7.943 -4.212 36 M_0TX_00001 H141 H 0 7.831 -7.162 -5.690 37 M_0TX_00001 H151 H 0 8.627 -9.283 -5.573 38 M_0TX_00001 H153 H 0 9.949 -8.076 -5.421 39 M_0TX_00001 H152 H 0 9.410 -9.004 -3.981 40 M_0TX_00001 H162 H 0 8.927 -7.887 -2.247 41 M_0TX_00001 H161 H 0 7.887 -6.726 -1.707 42 M_0TX_00001 H171 H 0 9.641 -5.110 -1.472 43 M_0TX_00001 H172 H 0 10.814 -6.367 -1.995 44 M_0TX_00001 H173 H 0 9.898 -6.574 -0.463 45 M_0TX_00001 H182 H 0 11.663 -1.674 -6.328 46 M_0TX_00001 H181 H 0 11.512 -1.781 -4.770 47 M_0TX_00001 H183 H 0 12.043 -2.873 -5.547 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0TX_00001 C18 C10 SING 1 M_0TX_00001 C11 C10 SING 2 M_0TX_00001 C11 C12 SING 3 M_0TX_00001 N2 C10 SING 4 M_0TX_00001 N2 C3 SING 5 M_0TX_00001 C5 C6 DOUB 6 M_0TX_00001 C5 C4 SING 7 M_0TX_00001 C6 C7 SING 8 M_0TX_00001 C3 C4 DOUB 9 M_0TX_00001 C3 C2 SING 10 M_0TX_00001 C15 C14 SING 11 M_0TX_00001 C12 C13 SING 12 M_0TX_00001 C4 C9 SING 13 M_0TX_00001 C14 N3 SING 14 M_0TX_00001 C2 C1 DOUB 15 M_0TX_00001 C7 CL SING 16 M_0TX_00001 C7 C8 DOUB 17 M_0TX_00001 C13 N3 SING 18 M_0TX_00001 C9 C8 SING 19 M_0TX_00001 C9 N1 DOUB 20 M_0TX_00001 C1 N1 SING 21 M_0TX_00001 N3 C16 SING 22 M_0TX_00001 C16 C17 SING 23 M_0TX_00001 C1 H11 SING 24 M_0TX_00001 C2 H21 SING 25 M_0TX_00001 C5 H51 SING 26 M_0TX_00001 C6 H61 SING 27 M_0TX_00001 C8 H81 SING 28 M_0TX_00001 N2 HN21 SING 29 M_0TX_00001 C10 H101 SING 30 M_0TX_00001 C11 H112 SING 31 M_0TX_00001 C11 H111 SING 32 M_0TX_00001 C12 H121 SING 33 M_0TX_00001 C12 H122 SING 34 M_0TX_00001 C13 H132 SING 35 M_0TX_00001 C13 H131 SING 36 M_0TX_00001 C14 H142 SING 37 M_0TX_00001 C14 H141 SING 38 M_0TX_00001 C15 H151 SING 39 M_0TX_00001 C15 H153 SING 40 M_0TX_00001 C15 H152 SING 41 M_0TX_00001 C16 H162 SING 42 M_0TX_00001 C16 H161 SING 43 M_0TX_00001 C17 H171 SING 44 M_0TX_00001 C17 H172 SING 45 M_0TX_00001 C17 H173 SING 46 M_0TX_00001 C18 H182 SING 47 M_0TX_00001 C18 H181 SING 48 M_0TX_00001 C18 H183 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0TX_00001 SMILES 'CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl' M_0TX_00001 SMILES_CANONICAL 'CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl' M_0TX_00001 InChI ;InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1 ; M_0TX_00001 InChIKey WHTVZRBIWZFKQO-AWEZNQCLSA-N # _pdbx_chem_comp_model_audit.model_id M_0TX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0U9_00001 # _pdbx_chem_comp_model.id M_0U9_00001 _pdbx_chem_comp_model.comp_id 0U9 # _pdbx_chem_comp_model_reference.model_id M_0U9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAYCES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0U9_00001 experiment_temperature 296.0 M_0U9_00001 publication_doi 10.1107/S1600536805034501 M_0U9_00001 r_factor 4.0 M_0U9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0U9_00001 F1 F 0 -2.736 9.657 6.896 1 M_0U9_00001 C2 C 0 -2.307 9.012 5.825 2 M_0U9_00001 F3 F 0 -1.804 9.962 5.038 3 M_0U9_00001 F4 F 0 -3.364 8.532 5.206 4 M_0U9_00001 C5 C 0 -1.301 7.957 6.144 5 M_0U9_00001 C6 C 0 -1.576 6.644 5.837 6 M_0U9_00001 C7 C 0 -0.094 8.295 6.751 7 M_0U9_00001 C8 C 0 0.193 9.649 7.169 8 M_0U9_00001 N9 N 0 0.422 10.704 7.518 9 M_0U9_00001 C10 C 0 0.838 7.304 6.993 10 M_0U9_00001 C11 C 0 0.567 5.984 6.676 11 M_0U9_00001 C12 C 0 -0.654 5.643 6.130 12 M_0U9_00001 N13 N 0 -1.017 4.326 5.822 13 M_0U9_00001 C14 C 0 -0.571 3.194 6.422 14 M_0U9_00001 O15 O 0 0.306 3.157 7.262 15 M_0U9_00001 C16 C 0 -1.242 1.900 5.934 16 M_0U9_00001 O17 O 0 -2.385 2.227 5.165 17 M_0U9_00001 C18 C 0 -0.222 1.117 5.128 18 M_0U9_00001 C19 C 0 -1.683 1.069 7.131 19 M_0U9_00001 S20 S 0 -2.949 1.796 8.149 20 M_0U9_00001 O21 O 0 -2.821 1.162 9.438 21 M_0U9_00001 O22 O 0 -2.821 3.227 8.074 22 M_0U9_00001 C23 C 0 -4.507 1.349 7.476 23 M_0U9_00001 C24 C 0 -5.145 0.207 7.931 24 M_0U9_00001 C25 C 0 -5.094 2.160 6.519 25 M_0U9_00001 C26 C 0 -6.324 1.817 6.009 26 M_0U9_00001 C27 C 0 -6.927 0.680 6.476 27 M_0U9_00001 F28 F 0 -8.142 0.354 5.970 28 M_0U9_00001 C29 C 0 -6.376 -0.125 7.411 29 M_0U9_00001 H1 H 0 -2.384 6.423 5.432 30 M_0U9_00001 H2 H 0 1.656 7.529 7.373 31 M_0U9_00001 H3 H 0 1.205 5.324 6.831 32 M_0U9_00001 H4 H 0 -1.705 4.237 5.352 33 M_0U9_00001 H5 H 0 -2.210 2.035 4.295 34 M_0U9_00001 H6 H 0 -0.581 0.255 4.902 35 M_0U9_00001 H7 H 0 0.576 1.004 5.649 36 M_0U9_00001 H8 H 0 -0.013 1.597 4.324 37 M_0U9_00001 H9 H 0 -2.016 0.221 6.800 38 M_0U9_00001 H10 H 0 -0.904 0.915 7.688 39 M_0U9_00001 H11 H 0 -4.737 -0.322 8.577 40 M_0U9_00001 H12 H 0 -4.651 2.923 6.225 41 M_0U9_00001 H13 H 0 -6.739 2.339 5.361 42 M_0U9_00001 H14 H 0 -6.831 -0.885 7.693 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0U9_00001 C18 C16 SING 1 M_0U9_00001 O17 C16 SING 2 M_0U9_00001 O22 S20 DOUB 3 M_0U9_00001 C19 C16 SING 4 M_0U9_00001 C19 S20 SING 5 M_0U9_00001 C16 C14 SING 6 M_0U9_00001 O21 S20 DOUB 7 M_0U9_00001 S20 C23 SING 8 M_0U9_00001 C14 O15 DOUB 9 M_0U9_00001 C14 N13 SING 10 M_0U9_00001 N13 C12 SING 11 M_0U9_00001 C23 C24 DOUB 12 M_0U9_00001 C23 C25 SING 13 M_0U9_00001 C24 C29 SING 14 M_0U9_00001 C25 C26 DOUB 15 M_0U9_00001 C12 C6 DOUB 16 M_0U9_00001 C12 C11 SING 17 M_0U9_00001 C6 C5 SING 18 M_0U9_00001 C29 C27 DOUB 19 M_0U9_00001 F3 C2 SING 20 M_0U9_00001 C11 C10 DOUB 21 M_0U9_00001 C26 C27 SING 22 M_0U9_00001 C27 F28 SING 23 M_0U9_00001 C5 C2 SING 24 M_0U9_00001 C5 C7 DOUB 25 M_0U9_00001 C2 F1 SING 26 M_0U9_00001 C2 F4 SING 27 M_0U9_00001 C10 C7 SING 28 M_0U9_00001 C7 C8 SING 29 M_0U9_00001 C8 N9 TRIP 30 M_0U9_00001 C6 H1 SING 31 M_0U9_00001 C10 H2 SING 32 M_0U9_00001 C11 H3 SING 33 M_0U9_00001 N13 H4 SING 34 M_0U9_00001 O17 H5 SING 35 M_0U9_00001 C18 H6 SING 36 M_0U9_00001 C18 H7 SING 37 M_0U9_00001 C18 H8 SING 38 M_0U9_00001 C19 H9 SING 39 M_0U9_00001 C19 H10 SING 40 M_0U9_00001 C24 H11 SING 41 M_0U9_00001 C25 H12 SING 42 M_0U9_00001 C26 H13 SING 43 M_0U9_00001 C29 H14 SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0U9_00001 SMILES 'CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O' M_0U9_00001 SMILES_CANONICAL 'C[C@@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O' M_0U9_00001 InChI ;InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1 ; M_0U9_00001 InChIKey LKJPYSCBVHEWIU-QGZVFWFLSA-N # _pdbx_chem_comp_model_audit.model_id M_0U9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0UT_00001 # _pdbx_chem_comp_model.id M_0UT_00001 _pdbx_chem_comp_model.comp_id 0UT # _pdbx_chem_comp_model_reference.model_id M_0UT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KEYYUJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0UT_00001 experiment_temperature 273.0 M_0UT_00001 publication_doi 10.1016/j.ica.2006.09.027 M_0UT_00001 r_factor 6.98 M_0UT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0UT_00001 O01 O 0 6.779 6.491 1.959 1 M_0UT_00001 C02 C 0 6.945 6.952 3.069 2 M_0UT_00001 O03 O 0 5.987 7.367 3.846 3 M_0UT_00001 C04 C 0 8.360 7.090 3.653 4 M_0UT_00001 O05 O 0 9.207 6.207 2.950 5 M_0UT_00001 C07 C 0 8.428 6.609 5.091 6 M_0UT_00001 H1 H 0 5.263 7.219 3.492 7 M_0UT_00001 H2 H 0 9.037 6.244 2.149 8 M_0UT_00001 C1 C 0 8.054 9.590 4.005 9 M_0UT_00001 C2 C 0 8.410 10.879 3.812 10 M_0UT_00001 C3 C 0 9.480 11.209 3.008 11 M_0UT_00001 C4 C 0 10.239 10.195 2.449 12 M_0UT_00001 C5 C 0 9.858 8.875 2.652 13 M_0UT_00001 C06 C 0 8.776 8.556 3.434 14 M_0UT_00001 H9 H 0 7.312 9.395 4.530 15 M_0UT_00001 H10 H 0 7.925 11.554 4.227 16 M_0UT_00001 H11 H 0 9.690 12.099 2.845 17 M_0UT_00001 H12 H 0 10.995 10.395 1.946 18 M_0UT_00001 H13 H 0 10.345 8.194 2.247 19 M_0UT_00001 C6 C 0 7.667 5.580 5.564 20 M_0UT_00001 C7 C 0 7.848 5.066 6.835 21 M_0UT_00001 C8 C 0 8.811 5.618 7.667 22 M_0UT_00001 C9 C 0 9.501 6.635 7.260 23 M_0UT_00001 C10 C 0 9.403 7.172 5.956 24 M_0UT_00001 H3 H 0 7.008 5.216 5.018 25 M_0UT_00001 H4 H 0 7.328 4.354 7.128 26 M_0UT_00001 H5 H 0 8.960 5.260 8.515 27 M_0UT_00001 H6 H 0 10.094 7.034 7.855 28 M_0UT_00001 H7 H 0 9.955 7.866 5.677 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0UT_00001 C07 C04 SING 1 M_0UT_00001 C04 O05 SING 2 M_0UT_00001 C04 C06 SING 3 M_0UT_00001 C04 C02 SING 4 M_0UT_00001 O01 C02 DOUB 5 M_0UT_00001 C02 O03 SING 6 M_0UT_00001 O03 H1 SING 7 M_0UT_00001 O05 H2 SING 8 M_0UT_00001 C06 C1 DOUB 9 M_0UT_00001 C1 C2 SING 10 M_0UT_00001 C2 C3 DOUB 11 M_0UT_00001 C3 C4 SING 12 M_0UT_00001 C4 C5 DOUB 13 M_0UT_00001 C5 C06 SING 14 M_0UT_00001 C1 H9 SING 15 M_0UT_00001 C2 H10 SING 16 M_0UT_00001 C3 H11 SING 17 M_0UT_00001 C4 H12 SING 18 M_0UT_00001 C5 H13 SING 19 M_0UT_00001 C07 C6 SING 20 M_0UT_00001 C6 C7 DOUB 21 M_0UT_00001 C7 C8 SING 22 M_0UT_00001 C8 C9 DOUB 23 M_0UT_00001 C9 C10 SING 24 M_0UT_00001 C10 C07 DOUB 25 M_0UT_00001 C6 H3 SING 26 M_0UT_00001 C7 H4 SING 27 M_0UT_00001 C8 H5 SING 28 M_0UT_00001 C9 H6 SING 29 M_0UT_00001 C10 H7 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0UT_00001 SMILES 'c1ccc(cc1)C(c2ccccc2)(C(=O)O)O' M_0UT_00001 SMILES_CANONICAL 'c1ccc(cc1)C(c2ccccc2)(C(=O)O)O' M_0UT_00001 InChI ;InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16) ; M_0UT_00001 InChIKey UKXSKSHDVLQNKG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0UT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0WU_00001 # _pdbx_chem_comp_model.id M_0WU_00001 _pdbx_chem_comp_model.comp_id 0WU # _pdbx_chem_comp_model_reference.model_id M_0WU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DEBKIF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0WU_00001 experiment_temperature 173.0 M_0WU_00001 publication_doi 10.1021/cg050240w M_0WU_00001 r_factor 8.74 M_0WU_00001 all_atoms_have_sites Y M_0WU_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0WU_00001 C4 C 0 12.446 26.874 10.023 1 M_0WU_00001 C5 C 0 13.966 26.650 10.063 2 M_0WU_00001 C6 C 0 14.398 26.760 11.512 3 M_0WU_00001 C7 C 0 12.377 29.992 12.375 4 M_0WU_00001 C8 C 0 14.371 25.406 9.364 5 M_0WU_00001 C9 C 0 14.816 25.474 8.084 6 M_0WU_00001 C10 C 0 14.160 24.098 10.063 7 M_0WU_00001 C3 C 0 12.065 28.120 10.745 8 M_0WU_00001 C1 C 0 13.970 27.997 12.168 9 M_0WU_00001 O1 O 0 14.608 28.456 13.185 10 M_0WU_00001 C2 C 0 12.751 28.691 11.733 11 M_0WU_00001 H1 H 0 11.989 26.101 10.439 12 M_0WU_00001 H2 H 0 12.147 26.935 9.082 13 M_0WU_00001 H3 H 0 14.388 27.414 9.573 14 M_0WU_00001 H4 H 0 14.031 25.990 12.013 15 M_0WU_00001 H5 H 0 15.386 26.703 11.553 16 M_0WU_00001 H6 H 0 11.538 30.317 11.987 17 M_0WU_00001 H7 H 0 13.086 30.648 12.217 18 M_0WU_00001 H8 H 0 12.262 29.858 13.340 19 M_0WU_00001 H9 H 0 14.865 26.314 7.643 20 M_0WU_00001 H10 H 0 15.077 24.681 7.628 21 M_0WU_00001 H11 H 0 14.804 24.012 10.796 22 M_0WU_00001 H12 H 0 13.248 24.065 10.424 23 M_0WU_00001 H13 H 0 14.287 23.363 9.428 24 M_0WU_00001 H14 H 0 11.260 28.546 10.475 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0WU_00001 C7 C2 SING 1 M_0WU_00001 C3 C2 DOUB 2 M_0WU_00001 C3 C4 SING 3 M_0WU_00001 C2 C1 SING 4 M_0WU_00001 C4 C5 SING 5 M_0WU_00001 C1 O1 DOUB 6 M_0WU_00001 C1 C6 SING 7 M_0WU_00001 C9 C8 DOUB 8 M_0WU_00001 C5 C6 SING 9 M_0WU_00001 C5 C8 SING 10 M_0WU_00001 C8 C10 SING 11 M_0WU_00001 C4 H1 SING 12 M_0WU_00001 C4 H2 SING 13 M_0WU_00001 C5 H3 SING 14 M_0WU_00001 C6 H4 SING 15 M_0WU_00001 C6 H5 SING 16 M_0WU_00001 C7 H6 SING 17 M_0WU_00001 C7 H7 SING 18 M_0WU_00001 C7 H8 SING 19 M_0WU_00001 C9 H9 SING 20 M_0WU_00001 C9 H10 SING 21 M_0WU_00001 C10 H11 SING 22 M_0WU_00001 C10 H12 SING 23 M_0WU_00001 C10 H13 SING 24 M_0WU_00001 C3 H14 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0WU_00001 SMILES 'CC1=CCC(CC1=O)C(=C)C' M_0WU_00001 SMILES_CANONICAL 'CC1=CC[C@@H](CC1=O)C(=C)C' M_0WU_00001 InChI 'InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1' M_0WU_00001 InChIKey ULDHMXUKGWMISQ-VIFPVBQESA-N # _pdbx_chem_comp_model_audit.model_id M_0WU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0XR_00001 # _pdbx_chem_comp_model.id M_0XR_00001 _pdbx_chem_comp_model.comp_id 0XR # _pdbx_chem_comp_model_reference.model_id M_0XR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ATUZOE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0XR_00001 experiment_temperature 293.0 M_0XR_00001 publication_doi 10.1107/S1600536804009961 M_0XR_00001 r_factor 3.43 M_0XR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0XR_00001 "C5'" C 0 1.382 -2.078 13.337 1 M_0XR_00001 "C4'" C 0 1.476 -0.858 12.483 2 M_0XR_00001 "O2'" O 0 0.352 -0.886 11.570 3 M_0XR_00001 "C3'" C 0 0.293 0.110 10.691 4 M_0XR_00001 "O1'" O 0 1.126 0.994 10.647 5 M_0XR_00001 "C2'" C 0 -0.879 0.059 9.812 6 M_0XR_00001 "C1'" C 0 -1.807 -0.878 9.846 7 M_0XR_00001 C1 C 0 -3.013 -0.945 9.017 8 M_0XR_00001 C2 C 0 -3.900 -2.003 9.191 9 M_0XR_00001 C6 C 0 -3.317 0.029 8.068 10 M_0XR_00001 C5 C 0 -4.467 -0.065 7.303 11 M_0XR_00001 C4 C 0 -5.338 -1.119 7.487 12 M_0XR_00001 O4 O 0 -6.473 -1.308 6.754 13 M_0XR_00001 C3 C 0 -5.062 -2.090 8.444 14 M_0XR_00001 O3 O 0 -5.970 -3.090 8.577 15 M_0XR_00001 H1 H 0 1.422 -2.860 12.784 16 M_0XR_00001 H2 H 0 2.113 -2.090 13.961 17 M_0XR_00001 H3 H 0 0.552 -2.069 13.818 18 M_0XR_00001 H4 H 0 1.444 -0.060 13.033 19 M_0XR_00001 H5 H 0 2.311 -0.858 11.988 20 M_0XR_00001 H6 H 0 -0.975 0.737 9.182 21 M_0XR_00001 H8 H 0 -1.683 -1.567 10.458 22 M_0XR_00001 H10 H 0 -3.710 -2.661 9.819 23 M_0XR_00001 H11 H 0 -2.741 0.749 7.946 24 M_0XR_00001 H12 H 0 -4.653 0.584 6.662 25 M_0XR_00001 H13 H 0 -6.636 -0.629 6.322 26 M_0XR_00001 H14 H 0 -5.736 -3.593 9.182 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0XR_00001 O4 C4 SING 1 M_0XR_00001 O3 C3 SING 2 M_0XR_00001 C4 C3 DOUB 3 M_0XR_00001 C4 C5 SING 4 M_0XR_00001 C3 C2 SING 5 M_0XR_00001 C5 C6 DOUB 6 M_0XR_00001 C2 C1 DOUB 7 M_0XR_00001 C6 C1 SING 8 M_0XR_00001 C1 "C1'" SING 9 M_0XR_00001 "C1'" "C2'" DOUB 10 M_0XR_00001 "C2'" "C3'" SING 11 M_0XR_00001 "C3'" "O2'" SING 12 M_0XR_00001 "C3'" "O1'" DOUB 13 M_0XR_00001 "O2'" "C4'" SING 14 M_0XR_00001 "C4'" "C5'" SING 15 M_0XR_00001 "C5'" H1 SING 16 M_0XR_00001 "C5'" H2 SING 17 M_0XR_00001 "C5'" H3 SING 18 M_0XR_00001 "C4'" H4 SING 19 M_0XR_00001 "C4'" H5 SING 20 M_0XR_00001 "C2'" H6 SING 21 M_0XR_00001 "C1'" H8 SING 22 M_0XR_00001 C2 H10 SING 23 M_0XR_00001 C6 H11 SING 24 M_0XR_00001 C5 H12 SING 25 M_0XR_00001 O4 H13 SING 26 M_0XR_00001 O3 H14 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0XR_00001 SMILES 'CCOC(=O)C=Cc1ccc(c(c1)O)O' M_0XR_00001 SMILES_CANONICAL 'CCOC(=O)/C=C/c1ccc(c(c1)O)O' M_0XR_00001 InChI ;InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ ; M_0XR_00001 InChIKey WDKYDMULARNCIS-GQCTYLIASA-N # _pdbx_chem_comp_model_audit.model_id M_0XR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0XW_00001 # _pdbx_chem_comp_model.id M_0XW_00001 _pdbx_chem_comp_model.comp_id 0XW # _pdbx_chem_comp_model_reference.model_id M_0XW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code REGKUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0XW_00001 experiment_temperature 295.0 M_0XW_00001 publication_doi None M_0XW_00001 r_factor 5.19 M_0XW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0XW_00001 C01 C 0 0.868 1.147 6.903 1 M_0XW_00001 N02 N 1 0.502 1.143 8.356 2 M_0XW_00001 C03 C 0 -0.973 1.304 8.530 3 M_0XW_00001 C04 C 0 0.976 -0.126 8.996 4 M_0XW_00001 C05 C 0 2.464 0.060 9.272 5 M_0XW_00001 O06 O 0 2.723 -0.544 10.518 6 M_0XW_00001 C07 C 0 2.662 1.591 9.281 7 M_0XW_00001 C08 C 0 1.295 2.194 9.138 8 M_0XW_00001 C09 C 0 1.221 3.622 8.573 9 M_0XW_00001 O10 O 0 2.039 4.407 9.088 10 M_0XW_00001 O11 O -1 0.360 3.911 7.738 11 M_0XW_00001 H1 H 0 0.681 2.011 6.528 12 M_0XW_00001 H2 H 0 1.804 0.954 6.807 13 M_0XW_00001 H3 H 0 0.356 0.480 6.440 14 M_0XW_00001 H4 H 0 -1.430 0.630 8.022 15 M_0XW_00001 H5 H 0 -1.238 2.173 8.219 16 M_0XW_00001 H6 H 0 -1.197 1.214 9.458 17 M_0XW_00001 H7 H 0 0.834 -0.880 8.402 18 M_0XW_00001 H8 H 0 0.496 -0.288 9.823 19 M_0XW_00001 H9 H 0 3.002 -0.355 8.567 20 M_0XW_00001 H10 H 0 3.778 -1.076 10.407 21 M_0XW_00001 H11 H 0 3.072 1.875 10.112 22 M_0XW_00001 H12 H 0 3.232 1.864 8.544 23 M_0XW_00001 H13 H 0 0.908 2.226 10.037 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0XW_00001 O06 C05 SING 1 M_0XW_00001 C05 C04 SING 2 M_0XW_00001 C05 C07 SING 3 M_0XW_00001 C04 N02 SING 4 M_0XW_00001 C07 C08 SING 5 M_0XW_00001 C01 N02 SING 6 M_0XW_00001 N02 C03 SING 7 M_0XW_00001 N02 C08 SING 8 M_0XW_00001 C08 C09 SING 9 M_0XW_00001 C09 O10 DOUB 10 M_0XW_00001 C09 O11 SING 11 M_0XW_00001 C01 H1 SING 12 M_0XW_00001 C01 H2 SING 13 M_0XW_00001 C01 H3 SING 14 M_0XW_00001 C03 H4 SING 15 M_0XW_00001 C03 H5 SING 16 M_0XW_00001 C03 H6 SING 17 M_0XW_00001 C04 H7 SING 18 M_0XW_00001 C04 H8 SING 19 M_0XW_00001 C05 H9 SING 20 M_0XW_00001 O06 H10 SING 21 M_0XW_00001 C07 H11 SING 22 M_0XW_00001 C07 H12 SING 23 M_0XW_00001 C08 H13 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0XW_00001 SMILES 'C[N+]1(CC(CC1C(=O)[O-])O)C' M_0XW_00001 SMILES_CANONICAL 'C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C' M_0XW_00001 InChI 'InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1' M_0XW_00001 InChIKey MUNWAHDYFVYIKH-RITPCOANSA-N # _pdbx_chem_comp_model_audit.model_id M_0XW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_0YN_00001 # _pdbx_chem_comp_model.id M_0YN_00001 _pdbx_chem_comp_model.comp_id 0YN # _pdbx_chem_comp_model_reference.model_id M_0YN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XEMDAU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_0YN_00001 experiment_temperature 220.0 M_0YN_00001 publication_doi 10.1039/b006962k M_0YN_00001 r_factor 8.51 M_0YN_00001 all_atoms_have_sites Y M_0YN_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_0YN_00001 C2A C 0 2.302 4.625 9.197 1 M_0YN_00001 C35 C 0 7.319 5.427 6.637 2 M_0YN_00001 C2 C 0 7.769 7.301 8.273 3 M_0YN_00001 S1 S 0 8.979 8.418 8.738 4 M_0YN_00001 C5 C 0 10.080 7.776 7.590 5 M_0YN_00001 C4 C 0 9.520 6.734 6.889 6 M_0YN_00001 C4A C 0 10.225 5.981 5.806 7 M_0YN_00001 C5A C 0 11.493 8.292 7.537 8 M_0YN_00001 C5B C 0 12.366 7.599 8.526 9 M_0YN_00001 O5G O 0 13.690 8.134 8.467 10 M_0YN_00001 "N1'" N 0 3.660 5.692 7.505 11 M_0YN_00001 "C2'" C 0 3.625 4.838 8.511 12 M_0YN_00001 "N3'" N 0 4.654 4.134 8.986 13 M_0YN_00001 "C4'" C 0 5.856 4.325 8.414 14 M_0YN_00001 "N4'" N 0 6.891 3.668 8.964 15 M_0YN_00001 "C5'" C 0 6.012 5.191 7.315 16 M_0YN_00001 "C6'" C 0 4.874 5.838 6.927 17 M_0YN_00001 C3 C 0 8.178 6.465 7.277 18 M_0YN_00001 H1 H 0 1.597 5.030 8.670 19 M_0YN_00001 H2 H 0 2.134 3.674 9.288 20 M_0YN_00001 H3 H 0 2.325 5.035 10.077 21 M_0YN_00001 H4 H 0 7.815 4.583 6.613 22 M_0YN_00001 H5 H 0 7.144 5.694 5.710 23 M_0YN_00001 H6 H 0 6.912 7.268 8.661 24 M_0YN_00001 H7 H 0 10.221 5.034 6.014 25 M_0YN_00001 H8 H 0 9.773 6.129 4.961 26 M_0YN_00001 H9 H 0 11.141 6.292 5.740 27 M_0YN_00001 H10 H 0 11.496 9.255 7.721 28 M_0YN_00001 H11 H 0 11.854 8.158 6.635 29 M_0YN_00001 H12 H 0 12.000 7.718 9.428 30 M_0YN_00001 H13 H 0 12.387 6.639 8.330 31 M_0YN_00001 H14 H 0 14.167 7.749 9.025 32 M_0YN_00001 H15 H 0 6.726 3.096 9.471 33 M_0YN_00001 H16 H 0 7.636 3.758 8.554 34 M_0YN_00001 H17 H 0 4.940 6.431 6.202 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_0YN_00001 O5G C5B SING 1 M_0YN_00001 C5B C5A SING 2 M_0YN_00001 C5A C5 SING 3 M_0YN_00001 C5 C4 DOUB 4 M_0YN_00001 C5 S1 SING 5 M_0YN_00001 C4A C4 SING 6 M_0YN_00001 C4 C3 SING 7 M_0YN_00001 S1 C2 SING 8 M_0YN_00001 C3 C2 DOUB 9 M_0YN_00001 C3 C35 SING 10 M_0YN_00001 C35 "C5'" SING 11 M_0YN_00001 "C5'" "C6'" DOUB 12 M_0YN_00001 "C5'" "C4'" SING 13 M_0YN_00001 "C6'" "N1'" SING 14 M_0YN_00001 "N4'" "C4'" SING 15 M_0YN_00001 "C4'" "N3'" DOUB 16 M_0YN_00001 "N1'" "C2'" DOUB 17 M_0YN_00001 "N3'" "C2'" SING 18 M_0YN_00001 "C2'" C2A SING 19 M_0YN_00001 C2A H1 SING 20 M_0YN_00001 C2A H2 SING 21 M_0YN_00001 C2A H3 SING 22 M_0YN_00001 C35 H4 SING 23 M_0YN_00001 C35 H5 SING 24 M_0YN_00001 C2 H6 SING 25 M_0YN_00001 C4A H7 SING 26 M_0YN_00001 C4A H8 SING 27 M_0YN_00001 C4A H9 SING 28 M_0YN_00001 C5A H10 SING 29 M_0YN_00001 C5A H11 SING 30 M_0YN_00001 C5B H12 SING 31 M_0YN_00001 C5B H13 SING 32 M_0YN_00001 O5G H14 SING 33 M_0YN_00001 "N4'" H15 SING 34 M_0YN_00001 "N4'" H16 SING 35 M_0YN_00001 "C6'" H17 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_0YN_00001 SMILES 'Cc1c(csc1CCO)Cc2cnc(nc2N)C' M_0YN_00001 SMILES_CANONICAL 'Cc1c(csc1CCO)Cc2cnc(nc2N)C' M_0YN_00001 InChI ;InChI=1S/C13H17N3OS/c1-8-11(7-18-12(8)3-4-17)5-10-6-15-9(2)16-13(10)14/h6-7,17H,3-5H2,1-2H3,(H2,14,15,16) ; M_0YN_00001 InChIKey HLBXMICRXICHJQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_0YN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_11A_00001 # _pdbx_chem_comp_model.id M_11A_00001 _pdbx_chem_comp_model.comp_id 11A # _pdbx_chem_comp_model_reference.model_id M_11A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IDAPUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_11A_00001 experiment_temperature 180.0 M_11A_00001 publication_doi 10.1039/b517513e M_11A_00001 r_factor 6.37 M_11A_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_11A_00001 CAA C 0 2.113 -7.420 8.418 1 M_11A_00001 CAD C 0 2.363 -5.956 8.093 2 M_11A_00001 CAE C 0 1.339 -5.357 7.140 3 M_11A_00001 CAF C 0 1.615 -3.895 6.806 4 M_11A_00001 CAG C 0 0.605 -3.278 5.844 5 M_11A_00001 CAH C 0 0.901 -1.821 5.507 6 M_11A_00001 CAI C 0 -0.122 -1.177 4.576 7 M_11A_00001 CAJ C 0 0.200 0.281 4.271 8 M_11A_00001 CAK C 0 -0.851 0.993 3.424 9 M_11A_00001 CAL C 0 -0.458 2.440 3.174 10 M_11A_00001 CAM C 0 -1.428 3.230 2.333 11 M_11A_00001 OAC O 0 -1.003 4.472 2.137 12 M_11A_00001 OAB O 0 -2.469 2.814 1.896 13 M_11A_00001 HAA1 H 0 1.230 -7.518 8.830 14 M_11A_00001 HAA2 H 0 2.149 -7.949 7.592 15 M_11A_00001 HAA3 H 0 2.801 -7.738 9.039 16 M_11A_00001 HAD1 H 0 2.356 -5.436 8.935 17 M_11A_00001 HAD2 H 0 3.263 -5.866 7.691 18 M_11A_00001 HAE1 H 0 1.335 -5.883 6.301 19 M_11A_00001 HAE2 H 0 0.440 -5.430 7.547 20 M_11A_00001 HAF1 H 0 1.616 -3.371 7.645 21 M_11A_00001 HAF2 H 0 2.519 -3.824 6.406 22 M_11A_00001 HAG1 H 0 -0.298 -3.338 6.246 23 M_11A_00001 HAG2 H 0 0.597 -3.806 5.007 24 M_11A_00001 HAH1 H 0 1.794 -1.767 5.084 25 M_11A_00001 HAH2 H 0 0.936 -1.301 6.350 26 M_11A_00001 HAI1 H 0 -1.018 -1.230 4.994 27 M_11A_00001 HAI2 H 0 -0.152 -1.686 3.728 28 M_11A_00001 HAJ1 H 0 1.069 0.321 3.798 29 M_11A_00001 HAJ2 H 0 0.302 0.768 5.126 30 M_11A_00001 HAK1 H 0 -1.724 0.964 3.891 31 M_11A_00001 HAK2 H 0 -0.950 0.523 2.559 32 M_11A_00001 HAL1 H 0 -0.357 2.894 4.047 33 M_11A_00001 HAL2 H 0 0.426 2.453 2.729 34 M_11A_00001 HAC H 0 -1.588 4.913 1.683 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_11A_00001 CAA CAD SING 1 M_11A_00001 CAA HAA1 SING 2 M_11A_00001 CAA HAA2 SING 3 M_11A_00001 CAA HAA3 SING 4 M_11A_00001 CAD CAE SING 5 M_11A_00001 CAD HAD1 SING 6 M_11A_00001 CAD HAD2 SING 7 M_11A_00001 CAE CAF SING 8 M_11A_00001 CAE HAE1 SING 9 M_11A_00001 CAE HAE2 SING 10 M_11A_00001 CAF CAG SING 11 M_11A_00001 CAF HAF1 SING 12 M_11A_00001 CAF HAF2 SING 13 M_11A_00001 CAG CAH SING 14 M_11A_00001 CAG HAG1 SING 15 M_11A_00001 CAG HAG2 SING 16 M_11A_00001 CAH CAI SING 17 M_11A_00001 CAH HAH1 SING 18 M_11A_00001 CAH HAH2 SING 19 M_11A_00001 CAI CAJ SING 20 M_11A_00001 CAI HAI1 SING 21 M_11A_00001 CAI HAI2 SING 22 M_11A_00001 CAJ CAK SING 23 M_11A_00001 CAJ HAJ1 SING 24 M_11A_00001 CAJ HAJ2 SING 25 M_11A_00001 CAK CAL SING 26 M_11A_00001 CAK HAK1 SING 27 M_11A_00001 CAK HAK2 SING 28 M_11A_00001 CAL CAM SING 29 M_11A_00001 CAL HAL1 SING 30 M_11A_00001 CAL HAL2 SING 31 M_11A_00001 CAM OAC SING 32 M_11A_00001 CAM OAB DOUB 33 M_11A_00001 OAC HAC SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_11A_00001 SMILES 'CCCCCCCCCCC(=O)O' M_11A_00001 SMILES_CANONICAL 'CCCCCCCCCCC(=O)O' M_11A_00001 InChI 'InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)' M_11A_00001 InChIKey ZDPHROOEEOARMN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_11A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_12B_00001 # _pdbx_chem_comp_model.id M_12B_00001 _pdbx_chem_comp_model.comp_id 12B # _pdbx_chem_comp_model_reference.model_id M_12B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAQLAE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_12B_00001 experiment_temperature 298.0 M_12B_00001 publication_doi 10.1107/S0108270111050281 M_12B_00001 r_factor 5.07 M_12B_00001 all_atoms_have_sites Y M_12B_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_12B_00001 CAA C 0 0.738 3.385 4.914 1 M_12B_00001 CAB C 0 -0.260 2.469 4.545 2 M_12B_00001 CAF C 0 -1.043 2.737 3.467 3 M_12B_00001 CAK C 0 -0.801 3.954 2.776 4 M_12B_00001 CAJ C 0 0.163 4.851 3.133 5 M_12B_00001 CAD C 0 1.002 4.578 4.254 6 M_12B_00001 CAI C 0 2.061 5.328 4.794 7 M_12B_00001 CAM C 0 2.762 4.877 5.896 8 M_12B_00001 CAH C 0 2.461 3.670 6.543 9 M_12B_00001 CAC C 0 1.439 2.919 6.041 10 M_12B_00001 CAG C 0 0.809 1.625 6.404 11 M_12B_00001 OAL O 0 1.110 0.886 7.354 12 M_12B_00001 NAE N 0 -0.177 1.407 5.483 13 M_12B_00001 HAF H 0 -1.709 2.149 3.194 14 M_12B_00001 HAK H 0 -1.329 4.150 2.037 15 M_12B_00001 HAJ H 0 0.271 5.637 2.647 16 M_12B_00001 HAI H 0 2.293 6.141 4.405 17 M_12B_00001 HAM H 0 3.462 5.395 6.222 18 M_12B_00001 HAH H 0 2.941 3.391 7.289 19 M_12B_00001 HAE H 0 -0.684 0.713 5.473 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_12B_00001 CAA CAB SING 1 M_12B_00001 CAA CAD DOUB 2 M_12B_00001 CAA CAC SING 3 M_12B_00001 CAB CAF DOUB 4 M_12B_00001 CAB NAE SING 5 M_12B_00001 CAF CAK SING 6 M_12B_00001 CAF HAF SING 7 M_12B_00001 CAK CAJ DOUB 8 M_12B_00001 CAK HAK SING 9 M_12B_00001 CAJ CAD SING 10 M_12B_00001 CAJ HAJ SING 11 M_12B_00001 CAD CAI SING 12 M_12B_00001 CAI CAM DOUB 13 M_12B_00001 CAI HAI SING 14 M_12B_00001 CAM CAH SING 15 M_12B_00001 CAM HAM SING 16 M_12B_00001 CAH CAC DOUB 17 M_12B_00001 CAH HAH SING 18 M_12B_00001 CAC CAG SING 19 M_12B_00001 CAG OAL DOUB 20 M_12B_00001 CAG NAE SING 21 M_12B_00001 NAE HAE SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_12B_00001 SMILES 'c1cc2cccc3c2c(c1)C(=O)N3' M_12B_00001 SMILES_CANONICAL 'c1cc2cccc3c2c(c1)C(=O)N3' M_12B_00001 InChI 'InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)' M_12B_00001 InChIKey GPYLCFQEKPUWLD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_12B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_12Q_00001 # _pdbx_chem_comp_model.id M_12Q_00001 _pdbx_chem_comp_model.comp_id 12Q # _pdbx_chem_comp_model_reference.model_id M_12Q_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MQUOFA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_12Q_00001 experiment_temperature 295.0 M_12Q_00001 publication_doi 10.1039/j19690001644 M_12Q_00001 r_factor 11.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_12Q_00001 CAH C 0 3.436 7.742 -0.261 1 M_12Q_00001 NAC N 0 2.112 7.067 -0.303 2 M_12Q_00001 CAA C 0 1.194 7.217 -1.405 3 M_12Q_00001 CAD C 0 1.595 7.972 -2.501 4 M_12Q_00001 CAI C 0 0.762 8.118 -3.555 5 M_12Q_00001 CAK C 0 -0.533 7.525 -3.457 6 M_12Q_00001 CAF C 0 -0.925 6.757 -2.400 7 M_12Q_00001 CAB C 0 -0.002 6.568 -1.333 8 M_12Q_00001 CAE C 0 -0.355 5.791 -0.217 9 M_12Q_00001 CAJ C 0 0.476 5.643 0.826 10 M_12Q_00001 CAG C 0 1.788 6.320 0.767 11 M_12Q_00001 OAL O 0 2.627 6.246 1.731 12 M_12Q_00001 HAH1 H 0 3.584 8.318 -1.186 13 M_12Q_00001 HAH2 H 0 3.474 8.421 0.604 14 M_12Q_00001 HAH3 H 0 4.230 6.986 -0.169 15 M_12Q_00001 HAD H 0 2.555 8.447 -2.509 16 M_12Q_00001 HAI H 0 1.085 8.630 -4.445 17 M_12Q_00001 HAK H 0 -1.199 7.693 -4.259 18 M_12Q_00001 HAF H 0 -1.894 6.347 -2.346 19 M_12Q_00001 HAE H 0 -1.288 5.292 -0.206 20 M_12Q_00001 HAJ H 0 0.208 5.130 1.712 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_12Q_00001 CAH NAC SING 1 M_12Q_00001 CAH HAH1 SING 2 M_12Q_00001 CAH HAH2 SING 3 M_12Q_00001 CAH HAH3 SING 4 M_12Q_00001 NAC CAA SING 5 M_12Q_00001 NAC CAG SING 6 M_12Q_00001 CAA CAD SING 7 M_12Q_00001 CAA CAB DOUB 8 M_12Q_00001 CAD CAI DOUB 9 M_12Q_00001 CAD HAD SING 10 M_12Q_00001 CAI CAK SING 11 M_12Q_00001 CAI HAI SING 12 M_12Q_00001 CAK CAF DOUB 13 M_12Q_00001 CAK HAK SING 14 M_12Q_00001 CAF CAB SING 15 M_12Q_00001 CAF HAF SING 16 M_12Q_00001 CAB CAE SING 17 M_12Q_00001 CAE CAJ DOUB 18 M_12Q_00001 CAE HAE SING 19 M_12Q_00001 CAJ CAG SING 20 M_12Q_00001 CAJ HAJ SING 21 M_12Q_00001 CAG OAL DOUB 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_12Q_00001 SMILES Cn1c2ccccc2ccc1=O M_12Q_00001 SMILES_CANONICAL Cn1c2ccccc2ccc1=O M_12Q_00001 InChI 'InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3' M_12Q_00001 InChIKey QYEMNJMSULGQRD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_12Q_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_12T_00001 # _pdbx_chem_comp_model.id M_12T_00001 _pdbx_chem_comp_model.comp_id 12T # _pdbx_chem_comp_model_reference.model_id M_12T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEFYAY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_12T_00001 experiment_temperature 153.0 M_12T_00001 publication_doi 10.1107/S1600536812031431 M_12T_00001 r_factor 3.11 M_12T_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_12T_00001 NAA N 0 0.995 3.072 4.065 1 M_12T_00001 OAB O 0 3.141 -1.181 5.259 2 M_12T_00001 OAC O 0 0.749 5.409 5.361 3 M_12T_00001 OAD O 0 3.954 -0.950 7.332 4 M_12T_00001 OAE O 0 1.668 5.598 7.388 5 M_12T_00001 CAF C 0 3.027 1.724 7.457 6 M_12T_00001 CAG C 0 2.547 3.019 7.422 7 M_12T_00001 CAH C 0 2.170 1.369 5.218 8 M_12T_00001 CAI C 0 3.354 -0.504 6.367 9 M_12T_00001 CAJ C 0 1.380 4.923 6.284 10 M_12T_00001 CAK C 0 1.665 2.688 5.175 11 M_12T_00001 CAL C 0 2.831 0.900 6.338 12 M_12T_00001 CAM C 0 1.873 3.526 6.295 13 M_12T_00001 HNAA H 0 0.979 2.524 3.432 14 M_12T_00001 HNAB H 0 0.714 3.841 4.090 15 M_12T_00001 HOAB H 0 3.550 -1.913 5.295 16 M_12T_00001 HOAE H 0 1.237 6.319 7.395 17 M_12T_00001 HAF H 0 3.481 1.397 8.225 18 M_12T_00001 HAG H 0 2.675 3.582 8.176 19 M_12T_00001 HAH H 0 2.053 0.797 4.469 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_12T_00001 CAK NAA SING 1 M_12T_00001 NAA HNAA SING 2 M_12T_00001 NAA HNAB SING 3 M_12T_00001 CAI OAB SING 4 M_12T_00001 OAB HOAB SING 5 M_12T_00001 OAC CAJ DOUB 6 M_12T_00001 OAD CAI DOUB 7 M_12T_00001 CAJ OAE SING 8 M_12T_00001 OAE HOAE SING 9 M_12T_00001 CAF CAL DOUB 10 M_12T_00001 CAF CAG SING 11 M_12T_00001 CAF HAF SING 12 M_12T_00001 CAG CAM DOUB 13 M_12T_00001 CAG HAG SING 14 M_12T_00001 CAL CAH SING 15 M_12T_00001 CAH CAK DOUB 16 M_12T_00001 CAH HAH SING 17 M_12T_00001 CAI CAL SING 18 M_12T_00001 CAM CAJ SING 19 M_12T_00001 CAM CAK SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_12T_00001 SMILES 'c1cc(c(cc1C(=O)O)N)C(=O)O' M_12T_00001 SMILES_CANONICAL 'c1cc(c(cc1C(=O)O)N)C(=O)O' M_12T_00001 InChI 'InChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)' M_12T_00001 InChIKey GPNNOCMCNFXRAO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_12T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_13D_00001 # _pdbx_chem_comp_model.id M_13D_00001 _pdbx_chem_comp_model.comp_id 13D # _pdbx_chem_comp_model_reference.model_id M_13D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEJDAH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_13D_00001 experiment_temperature 273.0 M_13D_00001 publication_doi 10.1016/j.molstruc.2005.12.011 M_13D_00001 r_factor 2.79 M_13D_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_13D_00001 CA C 0 9.092 3.742 3.675 1 M_13D_00001 CB C 0 10.522 4.009 3.377 2 M_13D_00001 CC C 0 10.909 4.340 2.124 3 M_13D_00001 ND N 0 12.329 4.298 1.948 4 M_13D_00001 NAA N 0 8.711 3.350 4.988 5 M_13D_00001 HAC1 H 0 8.596 4.547 3.456 6 M_13D_00001 HAC2 H 0 8.793 3.049 3.066 7 M_13D_00001 HBC1 H 0 11.022 3.217 3.632 8 M_13D_00001 HBC2 H 0 10.811 4.725 3.964 9 M_13D_00001 HCC1 H 0 10.496 3.728 1.495 10 M_13D_00001 HCC2 H 0 10.591 5.233 1.920 11 M_13D_00001 HDN1 H 0 12.839 4.081 2.606 12 M_13D_00001 HDN2 H 0 12.673 4.493 1.184 13 M_13D_00001 HAA1 H 0 9.306 3.267 5.603 14 M_13D_00001 HAA2 H 0 7.883 3.194 5.167 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_13D_00001 CA CB SING 1 M_13D_00001 CA NAA SING 2 M_13D_00001 CA HAC1 SING 3 M_13D_00001 CA HAC2 SING 4 M_13D_00001 CB CC SING 5 M_13D_00001 CB HBC1 SING 6 M_13D_00001 CB HBC2 SING 7 M_13D_00001 CC ND SING 8 M_13D_00001 CC HCC1 SING 9 M_13D_00001 CC HCC2 SING 10 M_13D_00001 ND HDN1 SING 11 M_13D_00001 ND HDN2 SING 12 M_13D_00001 NAA HAA1 SING 13 M_13D_00001 NAA HAA2 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_13D_00001 SMILES 'C(CN)CN' M_13D_00001 SMILES_CANONICAL 'C(CN)CN' M_13D_00001 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 M_13D_00001 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_13D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_13X_00001 # _pdbx_chem_comp_model.id M_13X_00001 _pdbx_chem_comp_model.comp_id 13X # _pdbx_chem_comp_model_reference.model_id M_13X_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PHGLOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_13X_00001 experiment_temperature 105.0 M_13X_00001 publication_doi 10.1107/S1600536808030638 M_13X_00001 r_factor 2.65 M_13X_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_13X_00001 O9 O 0 1.022 4.517 7.058 1 M_13X_00001 C4 C 0 1.895 4.626 5.994 2 M_13X_00001 C3 C 0 2.261 5.867 5.491 3 M_13X_00001 C2 C 0 3.178 5.910 4.441 4 M_13X_00001 O8 O 0 3.543 7.157 3.999 5 M_13X_00001 C5 C 0 2.391 3.444 5.452 6 M_13X_00001 C6 C 0 3.303 3.531 4.406 7 M_13X_00001 O7 O 0 3.862 2.401 3.867 8 M_13X_00001 C1 C 0 3.707 4.754 3.883 9 M_13X_00001 H1 H 0 0.903 5.240 7.440 10 M_13X_00001 H2 H 0 1.897 6.667 5.853 11 M_13X_00001 H3 H 0 4.224 7.064 3.474 12 M_13X_00001 H4 H 0 2.113 2.601 5.789 13 M_13X_00001 H5 H 0 3.631 1.769 4.271 14 M_13X_00001 H6 H 0 4.326 4.797 3.163 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_13X_00001 O7 C6 SING 1 M_13X_00001 C1 C6 DOUB 2 M_13X_00001 C1 C2 SING 3 M_13X_00001 C6 C5 SING 4 M_13X_00001 O8 C2 SING 5 M_13X_00001 C2 C3 DOUB 6 M_13X_00001 C5 C4 DOUB 7 M_13X_00001 C3 C4 SING 8 M_13X_00001 C4 O9 SING 9 M_13X_00001 O9 H1 SING 10 M_13X_00001 C3 H2 SING 11 M_13X_00001 O8 H3 SING 12 M_13X_00001 C5 H4 SING 13 M_13X_00001 O7 H5 SING 14 M_13X_00001 C1 H6 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_13X_00001 SMILES 'c1c(cc(cc1O)O)O' M_13X_00001 SMILES_CANONICAL 'c1c(cc(cc1O)O)O' M_13X_00001 InChI 'InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H' M_13X_00001 InChIKey QCDYQQDYXPDABM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_13X_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_152_00001 # _pdbx_chem_comp_model.id M_152_00001 _pdbx_chem_comp_model.comp_id 152 # _pdbx_chem_comp_model_reference.model_id M_152_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NUWRIG02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_152_00001 experiment_temperature 93.0 M_152_00001 publication_doi None M_152_00001 r_factor 1.73 M_152_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_152_00001 C1 C 0 8.387 3.133 18.625 1 M_152_00001 O1A O 0 9.538 2.720 18.675 2 M_152_00001 O1B O 0 7.673 3.420 19.705 3 M_152_00001 C2 C 0 7.626 3.369 17.368 4 M_152_00001 C3 C 0 8.480 3.295 16.107 5 M_152_00001 O3 O 0 9.012 1.999 15.920 6 M_152_00001 C4 C 0 7.575 3.605 14.928 7 M_152_00001 N5 N 1 8.256 4.004 13.641 8 M_152_00001 C5A C 0 7.173 4.193 12.610 9 M_152_00001 C5B C 0 8.965 5.314 13.795 10 M_152_00001 C5C C 0 9.206 2.964 13.144 11 M_152_00001 H1B H 0 8.149 3.325 20.389 12 M_152_00001 H21 H 0 7.202 4.263 17.415 13 M_152_00001 H22 H 0 6.902 2.697 17.302 14 M_152_00001 H3 H 0 9.220 3.966 16.155 15 M_152_00001 HO3 H 0 9.626 1.865 16.478 16 M_152_00001 H41 H 0 7.019 2.806 14.748 17 M_152_00001 H42 H 0 6.962 4.337 15.193 18 M_152_00001 H5A1 H 0 6.670 3.357 12.507 19 M_152_00001 H5A2 H 0 6.566 4.905 12.900 20 M_152_00001 H5A3 H 0 7.577 4.438 11.751 21 M_152_00001 H5B1 H 0 9.724 5.204 14.405 22 M_152_00001 H5B2 H 0 8.346 5.980 14.160 23 M_152_00001 H5B3 H 0 9.291 5.614 12.920 24 M_152_00001 H5C1 H 0 9.946 2.868 13.781 25 M_152_00001 H5C2 H 0 8.738 2.108 13.056 26 M_152_00001 H5C3 H 0 9.559 3.234 12.271 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_152_00001 C1 O1A DOUB 1 M_152_00001 C1 O1B SING 2 M_152_00001 C1 C2 SING 3 M_152_00001 O1B H1B SING 4 M_152_00001 C2 C3 SING 5 M_152_00001 C2 H21 SING 6 M_152_00001 C2 H22 SING 7 M_152_00001 C3 O3 SING 8 M_152_00001 C3 C4 SING 9 M_152_00001 C3 H3 SING 10 M_152_00001 O3 HO3 SING 11 M_152_00001 C4 N5 SING 12 M_152_00001 C4 H41 SING 13 M_152_00001 C4 H42 SING 14 M_152_00001 N5 C5A SING 15 M_152_00001 N5 C5B SING 16 M_152_00001 N5 C5C SING 17 M_152_00001 C5A H5A1 SING 18 M_152_00001 C5A H5A2 SING 19 M_152_00001 C5A H5A3 SING 20 M_152_00001 C5B H5B1 SING 21 M_152_00001 C5B H5B2 SING 22 M_152_00001 C5B H5B3 SING 23 M_152_00001 C5C H5C1 SING 24 M_152_00001 C5C H5C2 SING 25 M_152_00001 C5C H5C3 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_152_00001 SMILES 'C[N+](C)(C)CC(CC(=O)O)O' M_152_00001 SMILES_CANONICAL 'C[N+](C)(C)C[C@@H](CC(=O)O)O' M_152_00001 InChI 'InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1' M_152_00001 InChIKey PHIQHXFUZVPYII-ZCFIWIBFSA-O # _pdbx_chem_comp_model_audit.model_id M_152_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_15N_00001 # _pdbx_chem_comp_model.id M_15N_00001 _pdbx_chem_comp_model.comp_id 15N # _pdbx_chem_comp_model_reference.model_id M_15N_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BOYHED # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_15N_00001 experiment_temperature 200.0 M_15N_00001 publication_doi 10.1007/s10870-008-9502-z M_15N_00001 r_factor 4.27 M_15N_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_15N_00001 OAA O 0 -4.860 8.040 0.230 1 M_15N_00001 CAJ C 0 -4.042 8.010 1.256 2 M_15N_00001 OAB O 0 -3.083 8.746 1.416 3 M_15N_00001 CAM C 0 -4.422 6.916 2.240 4 M_15N_00001 OAI O 0 -3.684 7.053 3.448 5 M_15N_00001 CAL C 0 -2.459 6.429 3.469 6 M_15N_00001 CAF C 0 -1.657 6.634 4.584 7 M_15N_00001 CAD C 0 -0.439 5.989 4.681 8 M_15N_00001 CAC C 0 -0.015 5.145 3.670 9 M_15N_00001 CAE C 0 -0.809 4.946 2.555 10 M_15N_00001 CAK C 0 -2.034 5.589 2.448 11 M_15N_00001 OAH O 0 -2.819 5.373 1.328 12 M_15N_00001 CAG C 0 -4.210 5.551 1.619 13 M_15N_00001 H1 H 0 -4.602 8.624 -0.317 14 M_15N_00001 H2 H 0 -5.393 7.014 2.455 15 M_15N_00001 H3 H 0 -1.945 7.215 5.278 16 M_15N_00001 H4 H 0 0.109 6.124 5.445 17 M_15N_00001 H5 H 0 0.822 4.703 3.742 18 M_15N_00001 H6 H 0 -0.514 4.368 1.861 19 M_15N_00001 H7 H 0 -4.740 5.476 0.786 20 M_15N_00001 H8 H 0 -4.515 4.847 2.245 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_15N_00001 CAD CAC DOUB 1 M_15N_00001 CAD CAF SING 2 M_15N_00001 CAC CAE SING 3 M_15N_00001 CAF CAL DOUB 4 M_15N_00001 CAE CAK DOUB 5 M_15N_00001 CAL CAK SING 6 M_15N_00001 CAL OAI SING 7 M_15N_00001 CAK OAH SING 8 M_15N_00001 OAI CAM SING 9 M_15N_00001 OAH CAG SING 10 M_15N_00001 CAM CAG SING 11 M_15N_00001 CAM CAJ SING 12 M_15N_00001 OAB CAJ DOUB 13 M_15N_00001 CAJ OAA SING 14 M_15N_00001 OAA H1 SING 15 M_15N_00001 CAM H2 SING 16 M_15N_00001 CAF H3 SING 17 M_15N_00001 CAD H4 SING 18 M_15N_00001 CAC H5 SING 19 M_15N_00001 CAE H6 SING 20 M_15N_00001 CAG H7 SING 21 M_15N_00001 CAG H8 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_15N_00001 SMILES 'c1ccc2c(c1)OCC(O2)C(=O)O' M_15N_00001 SMILES_CANONICAL 'c1ccc2c(c1)OC[C@@H](O2)C(=O)O' M_15N_00001 InChI ;InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m1/s1 ; M_15N_00001 InChIKey HMBHAQMOBKLWRX-MRVPVSSYSA-N # _pdbx_chem_comp_model_audit.model_id M_15N_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_15O_00001 # _pdbx_chem_comp_model.id M_15O_00001 _pdbx_chem_comp_model.comp_id 15O # _pdbx_chem_comp_model_reference.model_id M_15O_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YEYMOE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_15O_00001 experiment_temperature 105.0 M_15O_00001 publication_doi None M_15O_00001 r_factor 8.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_15O_00001 C01 C 0 -4.007 9.443 20.246 1 M_15O_00001 C02 C 0 -4.676 10.492 19.626 2 M_15O_00001 C03 C 0 -5.815 10.373 18.935 3 M_15O_00001 C04 C 0 -6.347 8.969 18.895 4 M_15O_00001 C05 C 0 -5.635 8.004 19.523 5 M_15O_00001 C06 C 0 -4.520 8.139 20.170 6 M_15O_00001 C07 C 0 -6.214 6.701 19.382 7 M_15O_00001 C08 C 0 -7.277 6.464 18.788 8 M_15O_00001 C09 C 0 -8.064 7.412 18.189 9 M_15O_00001 C10 C 0 -7.561 8.715 18.225 10 M_15O_00001 CL1 CL 0 -8.412 9.976 17.542 11 M_15O_00001 H1 H 0 -3.091 9.631 20.787 12 M_15O_00001 H2 H 0 -4.242 11.477 19.708 13 M_15O_00001 H3 H 0 -6.304 11.206 18.452 14 M_15O_00001 H4 H 0 -4.016 7.299 20.623 15 M_15O_00001 H5 H 0 -5.688 5.867 19.822 16 M_15O_00001 H6 H 0 -7.606 5.437 18.740 17 M_15O_00001 H7 H 0 -9.007 7.169 17.721 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_15O_00001 CL1 C10 SING 1 M_15O_00001 C10 C09 DOUB 2 M_15O_00001 C10 C04 SING 3 M_15O_00001 C03 C04 DOUB 4 M_15O_00001 C03 C02 SING 5 M_15O_00001 C09 C08 SING 6 M_15O_00001 C04 C05 SING 7 M_15O_00001 C02 C01 DOUB 8 M_15O_00001 C08 C07 DOUB 9 M_15O_00001 C05 C07 SING 10 M_15O_00001 C05 C06 DOUB 11 M_15O_00001 C01 C06 SING 12 M_15O_00001 C01 H1 SING 13 M_15O_00001 C02 H2 SING 14 M_15O_00001 C03 H3 SING 15 M_15O_00001 C06 H4 SING 16 M_15O_00001 C07 H5 SING 17 M_15O_00001 C08 H6 SING 18 M_15O_00001 C09 H7 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_15O_00001 SMILES 'c1ccc2c(c1)cccc2Cl' M_15O_00001 SMILES_CANONICAL 'c1ccc2c(c1)cccc2Cl' M_15O_00001 InChI 'InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H' M_15O_00001 InChIKey JTPNRXUCIXHOKM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_15O_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_16A_00001 # _pdbx_chem_comp_model.id M_16A_00001 _pdbx_chem_comp_model.comp_id 16A # _pdbx_chem_comp_model_reference.model_id M_16A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code POGKOM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_16A_00001 experiment_temperature 293.0 M_16A_00001 publication_doi None M_16A_00001 r_factor 1.59 M_16A_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_16A_00001 C1 C 0 52.776 3.020 6.025 1 M_16A_00001 C2 C 0 51.485 3.852 6.125 2 M_16A_00001 C3 C 0 50.265 2.933 5.934 3 M_16A_00001 C4 C 0 48.976 3.765 6.041 4 M_16A_00001 C5 C 0 47.755 2.849 5.849 5 M_16A_00001 C6 C 0 46.468 3.683 5.970 6 M_16A_00001 C7 C 0 45.243 2.774 5.774 7 M_16A_00001 C8 C 0 43.961 3.614 5.912 8 M_16A_00001 C9 C 0 42.729 2.715 5.711 9 M_16A_00001 C10 C 0 41.455 3.563 5.867 10 M_16A_00001 C11 C 0 40.213 2.679 5.658 11 M_16A_00001 C12 C 0 38.948 3.536 5.835 12 M_16A_00001 C13 C 0 37.697 2.668 5.615 13 M_16A_00001 C14 C 0 36.440 3.532 5.813 14 M_16A_00001 C15 C 0 35.183 2.676 5.579 15 M_16A_00001 C16 C 0 33.924 3.546 5.797 16 M_16A_00001 N1 N 1 32.693 2.757 5.566 17 M_16A_00001 C17 C 0 32.480 1.854 6.705 18 M_16A_00001 C18 C 0 32.829 1.959 4.335 19 M_16A_00001 C19 C 0 31.535 3.659 5.441 20 M_16A_00001 H11 H 0 53.568 3.616 6.149 21 M_16A_00001 H12 H 0 52.824 2.586 5.125 22 M_16A_00001 H13 H 0 52.775 2.315 6.735 23 M_16A_00001 H21 H 0 51.486 4.556 5.415 24 M_16A_00001 H22 H 0 51.437 4.286 7.025 25 M_16A_00001 H31 H 0 50.310 2.503 5.032 26 M_16A_00001 H32 H 0 50.266 2.226 6.641 27 M_16A_00001 H41 H 0 48.976 4.473 5.334 28 M_16A_00001 H42 H 0 48.931 4.195 6.943 29 M_16A_00001 H51 H 0 47.795 2.425 4.944 30 M_16A_00001 H52 H 0 47.758 2.136 6.551 31 M_16A_00001 H61 H 0 46.468 4.397 5.269 32 M_16A_00001 H62 H 0 46.429 4.105 6.876 33 M_16A_00001 H71 H 0 45.275 2.360 4.864 34 M_16A_00001 H72 H 0 45.247 2.054 6.468 35 M_16A_00001 H81 H 0 43.962 4.337 5.221 36 M_16A_00001 H82 H 0 43.929 4.023 6.824 37 M_16A_00001 H91 H 0 42.753 2.314 4.795 38 M_16A_00001 H92 H 0 42.731 1.985 6.394 39 M_16A_00001 H101 H 0 41.458 4.297 5.188 40 M_16A_00001 H102 H 0 41.430 3.958 6.786 41 M_16A_00001 H111 H 0 40.229 2.293 4.735 42 M_16A_00001 H112 H 0 40.212 1.938 6.330 43 M_16A_00001 H121 H 0 38.956 4.282 5.169 44 M_16A_00001 H122 H 0 38.930 3.915 6.761 45 M_16A_00001 H131 H 0 37.706 2.298 4.686 46 M_16A_00001 H132 H 0 37.693 1.915 6.273 47 M_16A_00001 H141 H 0 36.452 4.290 5.161 48 M_16A_00001 H142 H 0 36.428 3.893 6.745 49 M_16A_00001 H151 H 0 35.175 1.911 6.223 50 M_16A_00001 H152 H 0 35.188 2.324 4.643 51 M_16A_00001 H161 H 0 33.944 4.316 5.159 52 M_16A_00001 H162 H 0 33.921 3.889 6.735 53 M_16A_00001 H171 H 0 31.649 1.318 6.556 54 M_16A_00001 H172 H 0 32.383 2.391 7.543 55 M_16A_00001 H173 H 0 33.263 1.238 6.793 56 M_16A_00001 H181 H 0 32.979 2.568 3.557 57 M_16A_00001 H182 H 0 33.606 1.336 4.426 58 M_16A_00001 H183 H 0 31.993 1.429 4.187 59 M_16A_00001 H191 H 0 30.707 3.120 5.286 60 M_16A_00001 H192 H 0 31.677 4.281 4.671 61 M_16A_00001 H193 H 0 31.433 4.190 6.283 62 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_16A_00001 C1 C2 SING 1 M_16A_00001 C1 H11 SING 2 M_16A_00001 C1 H12 SING 3 M_16A_00001 C1 H13 SING 4 M_16A_00001 C2 C3 SING 5 M_16A_00001 C2 H21 SING 6 M_16A_00001 C2 H22 SING 7 M_16A_00001 C3 C4 SING 8 M_16A_00001 C3 H31 SING 9 M_16A_00001 C3 H32 SING 10 M_16A_00001 C4 C5 SING 11 M_16A_00001 C4 H41 SING 12 M_16A_00001 C4 H42 SING 13 M_16A_00001 C5 C6 SING 14 M_16A_00001 C5 H51 SING 15 M_16A_00001 C5 H52 SING 16 M_16A_00001 C6 C7 SING 17 M_16A_00001 C6 H61 SING 18 M_16A_00001 C6 H62 SING 19 M_16A_00001 C7 C8 SING 20 M_16A_00001 C7 H71 SING 21 M_16A_00001 C7 H72 SING 22 M_16A_00001 C8 C9 SING 23 M_16A_00001 C8 H81 SING 24 M_16A_00001 C8 H82 SING 25 M_16A_00001 C9 C10 SING 26 M_16A_00001 C9 H91 SING 27 M_16A_00001 C9 H92 SING 28 M_16A_00001 C10 C11 SING 29 M_16A_00001 C10 H101 SING 30 M_16A_00001 C10 H102 SING 31 M_16A_00001 C11 C12 SING 32 M_16A_00001 C11 H111 SING 33 M_16A_00001 C11 H112 SING 34 M_16A_00001 C12 C13 SING 35 M_16A_00001 C12 H121 SING 36 M_16A_00001 C12 H122 SING 37 M_16A_00001 C13 C14 SING 38 M_16A_00001 C13 H131 SING 39 M_16A_00001 C13 H132 SING 40 M_16A_00001 C14 C15 SING 41 M_16A_00001 C14 H141 SING 42 M_16A_00001 C14 H142 SING 43 M_16A_00001 C15 C16 SING 44 M_16A_00001 C15 H151 SING 45 M_16A_00001 C15 H152 SING 46 M_16A_00001 C16 N1 SING 47 M_16A_00001 C16 H161 SING 48 M_16A_00001 C16 H162 SING 49 M_16A_00001 N1 C17 SING 50 M_16A_00001 N1 C18 SING 51 M_16A_00001 N1 C19 SING 52 M_16A_00001 C17 H171 SING 53 M_16A_00001 C17 H172 SING 54 M_16A_00001 C17 H173 SING 55 M_16A_00001 C18 H181 SING 56 M_16A_00001 C18 H182 SING 57 M_16A_00001 C18 H183 SING 58 M_16A_00001 C19 H191 SING 59 M_16A_00001 C19 H192 SING 60 M_16A_00001 C19 H193 SING 61 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_16A_00001 SMILES 'CCCCCCCCCCCCCCCC[N+](C)(C)C' M_16A_00001 SMILES_CANONICAL 'CCCCCCCCCCCCCCCC[N+](C)(C)C' M_16A_00001 InChI ;InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 ; M_16A_00001 InChIKey RLGQACBPNDBWTB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_16A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_16D_00001 # _pdbx_chem_comp_model.id M_16D_00001 _pdbx_chem_comp_model.comp_id 16D # _pdbx_chem_comp_model_reference.model_id M_16D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIXDEW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_16D_00001 experiment_temperature 223.0 M_16D_00001 publication_doi None M_16D_00001 r_factor 4.7 M_16D_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_16D_00001 N1 N 0 2.771 2.158 4.083 1 M_16D_00001 C1 C 0 1.406 1.953 3.612 2 M_16D_00001 C2 C 0 0.301 2.247 4.617 3 M_16D_00001 C3 C 0 -1.085 1.982 4.073 4 M_16D_00001 C4 C 0 -2.213 2.305 5.043 5 M_16D_00001 C5 C 0 -3.599 2.040 4.499 6 M_16D_00001 C6 C 0 -4.704 2.334 5.504 7 M_16D_00001 N2 N 0 -6.069 2.129 5.033 8 M_16D_00001 HN11 H 0 2.921 1.633 4.740 9 M_16D_00001 HN12 H 0 2.823 2.962 4.376 10 M_16D_00001 H11 H 0 1.335 1.059 3.327 11 M_16D_00001 H12 H 0 1.258 2.491 2.817 12 M_16D_00001 H21 H 0 0.461 1.689 5.433 13 M_16D_00001 H22 H 0 0.373 3.190 4.895 14 M_16D_00001 H31 H 0 -1.165 1.046 3.810 15 M_16D_00001 H32 H 0 -1.210 2.499 3.245 16 M_16D_00001 H41 H 0 -2.088 1.788 5.871 17 M_16D_00001 H42 H 0 -2.133 3.241 5.305 18 M_16D_00001 H51 H 0 -3.671 1.097 4.221 19 M_16D_00001 H52 H 0 -3.759 2.598 3.683 20 M_16D_00001 H61 H 0 -4.556 1.796 6.299 21 M_16D_00001 H62 H 0 -4.633 3.228 5.788 22 M_16D_00001 HN21 H 0 -6.121 1.325 4.740 23 M_16D_00001 HN22 H 0 -6.219 2.654 4.376 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_16D_00001 N1 C1 SING 1 M_16D_00001 N1 HN11 SING 2 M_16D_00001 N1 HN12 SING 3 M_16D_00001 C1 C2 SING 4 M_16D_00001 C1 H11 SING 5 M_16D_00001 C1 H12 SING 6 M_16D_00001 C2 C3 SING 7 M_16D_00001 C2 H21 SING 8 M_16D_00001 C2 H22 SING 9 M_16D_00001 C3 C4 SING 10 M_16D_00001 C3 H31 SING 11 M_16D_00001 C3 H32 SING 12 M_16D_00001 C4 C5 SING 13 M_16D_00001 C4 H41 SING 14 M_16D_00001 C4 H42 SING 15 M_16D_00001 C5 C6 SING 16 M_16D_00001 C5 H51 SING 17 M_16D_00001 C5 H52 SING 18 M_16D_00001 C6 N2 SING 19 M_16D_00001 C6 H61 SING 20 M_16D_00001 C6 H62 SING 21 M_16D_00001 N2 HN21 SING 22 M_16D_00001 N2 HN22 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_16D_00001 SMILES 'C(CCCN)CCN' M_16D_00001 SMILES_CANONICAL 'C(CCCN)CCN' M_16D_00001 InChI InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 M_16D_00001 InChIKey NAQMVNRVTILPCV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_16D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_16Q_00001 # _pdbx_chem_comp_model.id M_16Q_00001 _pdbx_chem_comp_model.comp_id 16Q # _pdbx_chem_comp_model_reference.model_id M_16Q_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GUNNOS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_16Q_00001 experiment_temperature 295.0 M_16Q_00001 publication_doi '10.1002/1521-3765(20010716)7:14<3134::AID-CHEM3134>3.0.CO;2-3' M_16Q_00001 r_factor 7.39 M_16Q_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_16Q_00001 C9 C 0 -9.635 -2.891 -5.172 1 M_16Q_00001 C8 C 0 -9.695 -3.051 -6.635 2 M_16Q_00001 O7 O 0 -10.629 -2.158 -7.205 3 M_16Q_00001 C1 C 0 -10.911 -2.294 -8.538 4 M_16Q_00001 C2 C 0 -12.021 -1.625 -9.012 5 M_16Q_00001 C6 C 0 -10.139 -3.003 -9.436 6 M_16Q_00001 C5 C 0 -10.516 -3.082 -10.770 7 M_16Q_00001 C4 C 0 -11.673 -2.493 -11.169 8 M_16Q_00001 C3 C 0 -12.410 -1.720 -10.284 9 M_16Q_00001 H1 H 0 -9.446 -2.006 -4.857 10 M_16Q_00001 H2 H 0 -9.031 -3.495 -4.727 11 M_16Q_00001 H3 H 0 -10.533 -3.108 -4.748 12 M_16Q_00001 H4 H 0 -9.924 -3.927 -6.898 13 M_16Q_00001 H5 H 0 -8.827 -2.836 -7.005 14 M_16Q_00001 H6 H 0 -12.641 -1.172 -8.323 15 M_16Q_00001 H7 H 0 -9.314 -3.416 -9.083 16 M_16Q_00001 H8 H 0 -9.955 -3.523 -11.498 17 M_16Q_00001 H9 H 0 -12.140 -2.609 -11.981 18 M_16Q_00001 H10 H 0 -13.232 -1.164 -10.607 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_16Q_00001 C3 C2 DOUB 1 M_16Q_00001 C3 C4 SING 2 M_16Q_00001 C2 C1 SING 3 M_16Q_00001 C4 C5 DOUB 4 M_16Q_00001 C1 O7 SING 5 M_16Q_00001 C1 C6 DOUB 6 M_16Q_00001 O7 C8 SING 7 M_16Q_00001 C5 C6 SING 8 M_16Q_00001 C8 C9 SING 9 M_16Q_00001 C9 H1 SING 10 M_16Q_00001 C9 H2 SING 11 M_16Q_00001 C9 H3 SING 12 M_16Q_00001 C8 H4 SING 13 M_16Q_00001 C8 H5 SING 14 M_16Q_00001 C2 H6 SING 15 M_16Q_00001 C6 H7 SING 16 M_16Q_00001 C5 H8 SING 17 M_16Q_00001 C4 H9 SING 18 M_16Q_00001 C3 H10 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_16Q_00001 SMILES CCOc1ccccc1 M_16Q_00001 SMILES_CANONICAL CCOc1ccccc1 M_16Q_00001 InChI InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3 M_16Q_00001 InChIKey DLRJIFUOBPOJNS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_16Q_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_173_00001 # _pdbx_chem_comp_model.id M_173_00001 _pdbx_chem_comp_model.comp_id 173 # _pdbx_chem_comp_model_reference.model_id M_173_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WOCTOX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_173_00001 experiment_temperature 295.0 M_173_00001 publication_doi 10.1107/S010827010000812X M_173_00001 r_factor 5.9 M_173_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_173_00001 O1B O 0 0.332 12.154 0.861 1 M_173_00001 C1 C 0 1.242 11.244 1.123 2 M_173_00001 O1A O 0 2.409 11.334 0.877 3 M_173_00001 C2 C 0 0.629 10.062 1.869 4 M_173_00001 O2 O 0 -0.165 10.301 2.760 5 M_173_00001 C1G C 0 1.034 8.675 1.542 6 M_173_00001 C2D C 0 0.550 7.653 2.338 7 M_173_00001 C2E C 0 0.906 6.348 2.093 8 M_173_00001 C3 C 0 1.757 6.064 1.050 9 M_173_00001 C1E C 0 2.218 7.054 0.243 10 M_173_00001 C1D C 0 1.870 8.376 0.466 11 M_173_00001 HOX H 0 0.725 12.880 0.440 12 M_173_00001 H2D H 0 -0.022 7.850 3.044 13 M_173_00001 H2E H 0 0.574 5.664 2.628 14 M_173_00001 H3 H 0 2.019 5.185 0.897 15 M_173_00001 H1E H 0 2.777 6.841 -0.469 16 M_173_00001 H1D H 0 2.186 9.051 -0.091 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_173_00001 O1B C1 SING 1 M_173_00001 O1B HOX SING 2 M_173_00001 C1 O1A DOUB 3 M_173_00001 C1 C2 SING 4 M_173_00001 C2 O2 DOUB 5 M_173_00001 C2 C1G SING 6 M_173_00001 C1G C2D DOUB 7 M_173_00001 C1G C1D SING 8 M_173_00001 C2D C2E SING 9 M_173_00001 C2D H2D SING 10 M_173_00001 C2E C3 DOUB 11 M_173_00001 C2E H2E SING 12 M_173_00001 C3 C1E SING 13 M_173_00001 C3 H3 SING 14 M_173_00001 C1E C1D DOUB 15 M_173_00001 C1E H1E SING 16 M_173_00001 C1D H1D SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_173_00001 SMILES 'c1ccc(cc1)C(=O)C(=O)O' M_173_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)C(=O)O' M_173_00001 InChI 'InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)' M_173_00001 InChIKey FAQJJMHZNSSFSM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_173_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_174_00001 # _pdbx_chem_comp_model.id M_174_00001 _pdbx_chem_comp_model.comp_id 174 # _pdbx_chem_comp_model_reference.model_id M_174_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WADTOM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_174_00001 experiment_temperature 185.0 M_174_00001 publication_doi 10.1107/S1600536810046416 M_174_00001 r_factor 2.66 M_174_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_174_00001 CL4 CL 0 2.122 3.980 21.156 1 M_174_00001 C4 C 0 3.217 3.469 19.899 2 M_174_00001 C5 C 0 2.702 2.842 18.777 3 M_174_00001 C6 C 0 3.576 2.447 17.772 4 M_174_00001 C3 C 0 4.582 3.706 20.049 5 M_174_00001 C2 C 0 5.443 3.303 19.042 6 M_174_00001 C1 C 0 4.951 2.681 17.900 7 M_174_00001 C C 0 5.930 2.254 16.853 8 M_174_00001 O1 O 0 5.379 1.707 15.786 9 M_174_00001 O2 O 0 7.128 2.400 16.994 10 M_174_00001 H5 H 0 1.769 2.685 18.695 11 M_174_00001 H6 H 0 3.240 2.017 16.994 12 M_174_00001 H3 H 0 4.916 4.136 20.829 13 M_174_00001 H2 H 0 6.377 3.453 19.131 14 M_174_00001 HO1 H 0 5.986 1.502 15.244 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_174_00001 CL4 C4 SING 1 M_174_00001 C4 C5 DOUB 2 M_174_00001 C4 C3 SING 3 M_174_00001 C5 C6 SING 4 M_174_00001 C5 H5 SING 5 M_174_00001 C6 C1 DOUB 6 M_174_00001 C6 H6 SING 7 M_174_00001 C3 C2 DOUB 8 M_174_00001 C3 H3 SING 9 M_174_00001 C2 C1 SING 10 M_174_00001 C2 H2 SING 11 M_174_00001 C1 C SING 12 M_174_00001 C O1 SING 13 M_174_00001 C O2 DOUB 14 M_174_00001 O1 HO1 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_174_00001 SMILES 'c1cc(ccc1C(=O)O)Cl' M_174_00001 SMILES_CANONICAL 'c1cc(ccc1C(=O)O)Cl' M_174_00001 InChI 'InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)' M_174_00001 InChIKey XRHGYUZYPHTUJZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_174_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_17C_00001 # _pdbx_chem_comp_model.id M_17C_00001 _pdbx_chem_comp_model.comp_id 17C # _pdbx_chem_comp_model_reference.model_id M_17C_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MIGNUL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_17C_00001 experiment_temperature 298.0 M_17C_00001 publication_doi 10.1039/b110049a M_17C_00001 r_factor 4.67 M_17C_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_17C_00001 OAA O 0 3.279 1.275 5.740 1 M_17C_00001 OAB O 0 7.824 1.275 -0.255 2 M_17C_00001 OAC O 0 4.946 1.050 4.289 3 M_17C_00001 OAD O 0 6.157 1.050 1.195 4 M_17C_00001 CAE C 0 2.909 5.630 3.523 5 M_17C_00001 CAF C 0 8.194 5.630 1.962 6 M_17C_00001 CAG C 0 2.125 4.928 4.424 7 M_17C_00001 CAH C 0 8.978 4.928 1.061 8 M_17C_00001 CAI C 0 4.036 5.065 2.977 9 M_17C_00001 CAJ C 0 7.068 5.065 2.508 10 M_17C_00001 CAK C 0 2.514 3.664 4.797 11 M_17C_00001 CAL C 0 8.589 3.664 0.687 12 M_17C_00001 NAM N 0 5.552 3.175 2.742 13 M_17C_00001 CAN C 0 4.029 1.722 4.754 14 M_17C_00001 CAO C 0 7.075 1.722 0.731 15 M_17C_00001 CAP C 0 4.452 3.773 3.338 16 M_17C_00001 CAQ C 0 6.652 3.773 2.147 17 M_17C_00001 CAR C 0 3.671 3.071 4.283 18 M_17C_00001 CAS C 0 7.432 3.071 1.202 19 M_17C_00001 HOAA H 0 3.529 0.525 5.954 20 M_17C_00001 HOAB H 0 7.574 0.525 -0.470 21 M_17C_00001 HAE H 0 2.670 6.497 3.285 22 M_17C_00001 HAF H 0 8.433 6.497 2.199 23 M_17C_00001 HAG H 0 1.347 5.305 4.768 24 M_17C_00001 HAH H 0 9.756 5.305 0.716 25 M_17C_00001 HAI H 0 4.532 5.548 2.357 26 M_17C_00001 HAJ H 0 6.571 5.548 3.127 27 M_17C_00001 HAK H 0 1.996 3.192 5.409 28 M_17C_00001 HAL H 0 9.107 3.192 0.076 29 M_17C_00001 HNAM H 0 5.552 2.315 2.742 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_17C_00001 CAN OAA SING 1 M_17C_00001 OAA HOAA SING 2 M_17C_00001 CAO OAB SING 3 M_17C_00001 OAB HOAB SING 4 M_17C_00001 OAC CAN DOUB 5 M_17C_00001 OAD CAO DOUB 6 M_17C_00001 CAG CAE DOUB 7 M_17C_00001 CAE CAI SING 8 M_17C_00001 CAE HAE SING 9 M_17C_00001 CAJ CAF DOUB 10 M_17C_00001 CAF CAH SING 11 M_17C_00001 CAF HAF SING 12 M_17C_00001 CAK CAG SING 13 M_17C_00001 CAG HAG SING 14 M_17C_00001 CAL CAH DOUB 15 M_17C_00001 CAH HAH SING 16 M_17C_00001 CAP CAI DOUB 17 M_17C_00001 CAI HAI SING 18 M_17C_00001 CAQ CAJ SING 19 M_17C_00001 CAJ HAJ SING 20 M_17C_00001 CAK CAR DOUB 21 M_17C_00001 CAK HAK SING 22 M_17C_00001 CAS CAL SING 23 M_17C_00001 CAL HAL SING 24 M_17C_00001 CAP NAM SING 25 M_17C_00001 NAM CAQ SING 26 M_17C_00001 NAM HNAM SING 27 M_17C_00001 CAN CAR SING 28 M_17C_00001 CAO CAS SING 29 M_17C_00001 CAR CAP SING 30 M_17C_00001 CAQ CAS DOUB 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_17C_00001 SMILES 'c1ccc(c(c1)C(=O)O)Nc2ccccc2C(=O)O' M_17C_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)O)Nc2ccccc2C(=O)O' M_17C_00001 InChI ;InChI=1S/C14H11NO4/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19) ; M_17C_00001 InChIKey ZFRNOTZQUGWMQN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_17C_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_17E_00001 # _pdbx_chem_comp_model.id M_17E_00001 _pdbx_chem_comp_model.comp_id 17E # _pdbx_chem_comp_model_reference.model_id M_17E_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MECYTS01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_17E_00001 experiment_temperature 295.0 M_17E_00001 publication_doi 10.1107/S0567740881006572 M_17E_00001 r_factor 4.4 M_17E_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_17E_00001 N1 N 0 1.134 1.038 2.074 1 M_17E_00001 C2 C 0 1.734 1.386 0.886 2 M_17E_00001 O2 O 0 1.026 1.510 -0.130 3 M_17E_00001 N3 N 0 3.068 1.580 0.864 4 M_17E_00001 C4 C 0 3.777 1.465 1.995 5 M_17E_00001 N4 N 0 5.088 1.692 1.911 6 M_17E_00001 C5 C 0 3.182 1.083 3.253 7 M_17E_00001 C6 C 0 1.858 0.865 3.211 8 M_17E_00001 CM5 C 0 3.999 0.895 4.495 9 M_17E_00001 H1 H 0 5.408 1.923 1.111 10 M_17E_00001 H2 H 0 5.616 1.700 2.697 11 M_17E_00001 H4 H 0 1.328 0.512 3.995 12 M_17E_00001 H5 H 0 4.461 1.749 4.732 13 M_17E_00001 H6 H 0 4.705 0.248 4.385 14 M_17E_00001 H7 H 0 3.413 0.619 5.224 15 M_17E_00001 H8 H 0 0.274 0.751 2.078 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_17E_00001 O2 C2 DOUB 1 M_17E_00001 C2 N3 SING 2 M_17E_00001 C2 N1 SING 3 M_17E_00001 N3 C4 DOUB 4 M_17E_00001 N1 C6 SING 5 M_17E_00001 C4 N4 SING 6 M_17E_00001 C4 C5 SING 7 M_17E_00001 C6 C5 DOUB 8 M_17E_00001 C5 CM5 SING 9 M_17E_00001 N4 H1 SING 10 M_17E_00001 N4 H2 SING 11 M_17E_00001 C6 H4 SING 12 M_17E_00001 CM5 H5 SING 13 M_17E_00001 CM5 H6 SING 14 M_17E_00001 CM5 H7 SING 15 M_17E_00001 N1 H8 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_17E_00001 SMILES 'Cc1c[nH]c(=O)nc1N' M_17E_00001 SMILES_CANONICAL 'Cc1c[nH]c(=O)nc1N' M_17E_00001 InChI 'InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)' M_17E_00001 InChIKey LRSASMSXMSNRBT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_17E_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_17Z_00001 # _pdbx_chem_comp_model.id M_17Z_00001 _pdbx_chem_comp_model.comp_id 17Z # _pdbx_chem_comp_model_reference.model_id M_17Z_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MENAQU10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_17Z_00001 experiment_temperature 295.0 M_17Z_00001 publication_doi 10.1107/S0567740869001750 M_17Z_00001 r_factor 8.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_17Z_00001 C8 C 0 1.761 -0.869 4.434 1 M_17Z_00001 C13 C 0 1.090 -1.445 3.362 2 M_17Z_00001 O20 O 0 -0.262 -1.191 3.142 3 M_17Z_00001 C12 C 0 1.718 -2.312 2.443 4 M_17Z_00001 C17 C 0 1.032 -2.873 1.328 5 M_17Z_00001 C16 C 0 1.687 -3.688 0.447 6 M_17Z_00001 C15 C 0 3.058 -3.976 0.630 7 M_17Z_00001 C14 C 0 3.743 -3.460 1.691 8 M_17Z_00001 C11 C 0 3.103 -2.603 2.621 9 M_17Z_00001 C10 C 0 3.773 -2.017 3.729 10 M_17Z_00001 O19 O 0 5.134 -2.221 3.950 11 M_17Z_00001 C9 C 0 3.150 -1.172 4.630 12 M_17Z_00001 C18 C 0 3.867 -0.550 5.865 13 M_17Z_00001 H1 H 0 1.316 -0.323 5.144 14 M_17Z_00001 H2 H 0 -0.690 -0.237 3.488 15 M_17Z_00001 H3 H 0 0.044 -2.587 1.246 16 M_17Z_00001 H4 H 0 1.364 -4.023 -0.413 17 M_17Z_00001 H5 H 0 3.463 -4.568 -0.086 18 M_17Z_00001 H6 H 0 4.593 -3.716 1.963 19 M_17Z_00001 H7 H 0 5.517 -3.141 3.597 20 M_17Z_00001 H8 H 0 4.305 0.420 5.585 21 M_17Z_00001 H9 H 0 3.139 -0.403 6.676 22 M_17Z_00001 H10 H 0 4.664 -1.227 6.206 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_17Z_00001 O19 C10 SING 1 M_17Z_00001 C14 C15 DOUB 2 M_17Z_00001 C14 C11 SING 3 M_17Z_00001 C15 C16 SING 4 M_17Z_00001 C10 C11 SING 5 M_17Z_00001 C10 C9 DOUB 6 M_17Z_00001 C11 C12 DOUB 7 M_17Z_00001 C16 C17 DOUB 8 M_17Z_00001 C18 C9 SING 9 M_17Z_00001 C9 C8 SING 10 M_17Z_00001 C12 C17 SING 11 M_17Z_00001 C12 C13 SING 12 M_17Z_00001 C8 C13 DOUB 13 M_17Z_00001 C13 O20 SING 14 M_17Z_00001 C8 H1 SING 15 M_17Z_00001 O20 H2 SING 16 M_17Z_00001 C17 H3 SING 17 M_17Z_00001 C16 H4 SING 18 M_17Z_00001 C15 H5 SING 19 M_17Z_00001 C14 H6 SING 20 M_17Z_00001 O19 H7 SING 21 M_17Z_00001 C18 H8 SING 22 M_17Z_00001 C18 H9 SING 23 M_17Z_00001 C18 H10 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_17Z_00001 SMILES 'Cc1cc(c2ccccc2c1O)O' M_17Z_00001 SMILES_CANONICAL 'Cc1cc(c2ccccc2c1O)O' M_17Z_00001 InChI 'InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3' M_17Z_00001 InChIKey ZJTLZYDQJHKRMQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_17Z_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_18F_00001 # _pdbx_chem_comp_model.id M_18F_00001 _pdbx_chem_comp_model.comp_id 18F # _pdbx_chem_comp_model_reference.model_id M_18F_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAXGEX01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_18F_00001 experiment_temperature 298.0 M_18F_00001 publication_doi 10.1107/S1600536809001238 M_18F_00001 r_factor 4.51 M_18F_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_18F_00001 CAR C 0 -1.015 2.309 3.563 1 M_18F_00001 CAS C 0 -1.221 3.654 3.805 2 M_18F_00001 CAT C 0 -0.208 4.429 4.299 3 M_18F_00001 CAU C 0 1.009 3.866 4.552 4 M_18F_00001 CAV C 0 1.223 2.518 4.306 5 M_18F_00001 CAQ C 0 0.216 1.722 3.816 6 M_18F_00001 CAP C 0 0.390 0.246 3.534 7 M_18F_00001 NAE N 0 1.608 -0.312 4.101 8 M_18F_00001 CAD C 0 1.713 -0.746 5.414 9 M_18F_00001 CAI C 0 0.808 -0.732 6.456 10 M_18F_00001 CAH C 0 1.217 -1.325 7.624 11 M_18F_00001 CAG C 0 2.477 -1.892 7.751 12 M_18F_00001 CAF C 0 3.374 -1.893 6.724 13 M_18F_00001 CAC C 0 2.987 -1.299 5.532 14 M_18F_00001 NAB N 0 3.653 -1.195 4.315 15 M_18F_00001 CAA C 0 2.802 -0.618 3.501 16 M_18F_00001 CAJ C 0 3.121 -0.360 2.090 17 M_18F_00001 CAK C 0 4.028 -1.199 1.456 18 M_18F_00001 CAL C 0 4.376 -1.015 0.139 19 M_18F_00001 CAM C 0 3.836 0.023 -0.573 20 M_18F_00001 CAN C 0 2.976 0.879 0.042 21 M_18F_00001 CAO C 0 2.611 0.701 1.354 22 M_18F_00001 H1 H 0 -1.710 1.791 3.227 23 M_18F_00001 H2 H 0 -2.053 4.033 3.632 24 M_18F_00001 H3 H 0 -0.349 5.334 4.459 25 M_18F_00001 H4 H 0 1.699 4.390 4.891 26 M_18F_00001 H5 H 0 2.060 2.147 4.474 27 M_18F_00001 H6 H 0 0.399 0.108 2.575 28 M_18F_00001 H7 H 0 -0.372 -0.235 3.895 29 M_18F_00001 H8 H 0 -0.032 -0.341 6.370 30 M_18F_00001 H9 H 0 0.635 -1.348 8.351 31 M_18F_00001 H10 H 0 2.718 -2.283 8.559 32 M_18F_00001 H11 H 0 4.215 -2.277 6.820 33 M_18F_00001 H12 H 0 4.409 -1.901 1.932 34 M_18F_00001 H13 H 0 4.978 -1.594 -0.269 35 M_18F_00001 H14 H 0 4.055 0.141 -1.470 36 M_18F_00001 H15 H 0 2.628 1.598 -0.435 37 M_18F_00001 H16 H 0 2.017 1.296 1.751 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_18F_00001 CAF CAG DOUB 1 M_18F_00001 CAF CAC SING 2 M_18F_00001 CAG CAH SING 3 M_18F_00001 NAB CAC SING 4 M_18F_00001 NAB CAA DOUB 5 M_18F_00001 CAC CAD DOUB 6 M_18F_00001 CAK CAL DOUB 7 M_18F_00001 CAK CAJ SING 8 M_18F_00001 CAL CAM SING 9 M_18F_00001 CAH CAI DOUB 10 M_18F_00001 CAA CAJ SING 11 M_18F_00001 CAA NAE SING 12 M_18F_00001 CAJ CAO DOUB 13 M_18F_00001 CAD CAI SING 14 M_18F_00001 CAD NAE SING 15 M_18F_00001 CAM CAN DOUB 16 M_18F_00001 NAE CAP SING 17 M_18F_00001 CAO CAN SING 18 M_18F_00001 CAP CAQ SING 19 M_18F_00001 CAV CAU DOUB 20 M_18F_00001 CAV CAQ SING 21 M_18F_00001 CAU CAT SING 22 M_18F_00001 CAQ CAR DOUB 23 M_18F_00001 CAT CAS DOUB 24 M_18F_00001 CAR CAS SING 25 M_18F_00001 CAR H1 SING 26 M_18F_00001 CAS H2 SING 27 M_18F_00001 CAT H3 SING 28 M_18F_00001 CAU H4 SING 29 M_18F_00001 CAV H5 SING 30 M_18F_00001 CAP H6 SING 31 M_18F_00001 CAP H7 SING 32 M_18F_00001 CAI H8 SING 33 M_18F_00001 CAH H9 SING 34 M_18F_00001 CAG H10 SING 35 M_18F_00001 CAF H11 SING 36 M_18F_00001 CAK H12 SING 37 M_18F_00001 CAL H13 SING 38 M_18F_00001 CAM H14 SING 39 M_18F_00001 CAN H15 SING 40 M_18F_00001 CAO H16 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_18F_00001 SMILES 'c1ccc(cc1)Cn2c3ccccc3nc2c4ccccc4' M_18F_00001 SMILES_CANONICAL 'c1ccc(cc1)Cn2c3ccccc3nc2c4ccccc4' M_18F_00001 InChI ;InChI=1S/C20H16N2/c1-3-9-16(10-4-1)15-22-19-14-8-7-13-18(19)21-20(22)17-11-5-2-6-12-17/h1-14H,15H2 ; M_18F_00001 InChIKey LCFXRSKBJWQHON-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_18F_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_18N_00001 # _pdbx_chem_comp_model.id M_18N_00001 _pdbx_chem_comp_model.comp_id 18N # _pdbx_chem_comp_model_reference.model_id M_18N_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WELGAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_18N_00001 experiment_temperature 92.0 M_18N_00001 publication_doi 10.1039/c2dt32483k M_18N_00001 r_factor 3.62 M_18N_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_18N_00001 CAO C 0 2.803 -1.417 -1.263 1 M_18N_00001 CAM C 0 3.086 -0.592 -2.375 2 M_18N_00001 CAG C 0 3.764 -1.097 -3.460 3 M_18N_00001 CAC C 0 4.161 -2.437 -3.476 4 M_18N_00001 CAE C 0 3.893 -3.259 -2.422 5 M_18N_00001 CAL C 0 3.206 -2.773 -1.284 6 M_18N_00001 CAF C 0 2.883 -3.595 -0.180 7 M_18N_00001 CAD C 0 2.205 -3.093 0.900 8 M_18N_00001 CAH C 0 1.818 -1.744 0.926 9 M_18N_00001 CAN C 0 2.101 -0.917 -0.138 10 M_18N_00001 CAK C 0 1.670 0.490 -0.122 11 M_18N_00001 OAB O 0 1.050 0.996 0.802 12 M_18N_00001 NAI N 0 1.983 1.245 -1.236 13 M_18N_00001 CAJ C 0 2.640 0.811 -2.370 14 M_18N_00001 OAA O 0 2.810 1.571 -3.310 15 M_18N_00001 HAG H 0 3.959 -0.545 -4.184 16 M_18N_00001 HAC H 0 4.616 -2.772 -4.215 17 M_18N_00001 HAE H 0 4.164 -4.148 -2.452 18 M_18N_00001 HAF H 0 3.136 -4.490 -0.186 19 M_18N_00001 HAD H 0 2.000 -3.648 1.617 20 M_18N_00001 HAH H 0 1.369 -1.406 1.667 21 M_18N_00001 HNAI H 0 1.764 2.078 -1.233 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_18N_00001 CAM CAO DOUB 1 M_18N_00001 CAO CAL SING 2 M_18N_00001 CAO CAN SING 3 M_18N_00001 CAG CAM SING 4 M_18N_00001 CAJ CAM SING 5 M_18N_00001 CAG CAC DOUB 6 M_18N_00001 CAG HAG SING 7 M_18N_00001 CAC CAE SING 8 M_18N_00001 CAC HAC SING 9 M_18N_00001 CAE CAL DOUB 10 M_18N_00001 CAE HAE SING 11 M_18N_00001 CAL CAF SING 12 M_18N_00001 CAF CAD DOUB 13 M_18N_00001 CAF HAF SING 14 M_18N_00001 CAH CAD SING 15 M_18N_00001 CAD HAD SING 16 M_18N_00001 CAN CAH DOUB 17 M_18N_00001 CAH HAH SING 18 M_18N_00001 CAK CAN SING 19 M_18N_00001 NAI CAK SING 20 M_18N_00001 CAK OAB DOUB 21 M_18N_00001 CAJ NAI SING 22 M_18N_00001 NAI HNAI SING 23 M_18N_00001 OAA CAJ DOUB 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_18N_00001 SMILES 'c1cc2cccc3c2c(c1)C(=O)NC3=O' M_18N_00001 SMILES_CANONICAL 'c1cc2cccc3c2c(c1)C(=O)NC3=O' M_18N_00001 InChI ;InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15) ; M_18N_00001 InChIKey XJHABGPPCLHLLV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_18N_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_198_00001 # _pdbx_chem_comp_model.id M_198_00001 _pdbx_chem_comp_model.comp_id 198 # _pdbx_chem_comp_model_reference.model_id M_198_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAYCES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_198_00001 experiment_temperature 296.0 M_198_00001 publication_doi 10.1107/S1600536805034501 M_198_00001 r_factor 4.0 M_198_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_198_00001 C16 C 0 5.145 0.207 7.931 1 M_198_00001 C17 C 0 6.376 -0.125 7.411 2 M_198_00001 C18 C 0 6.927 0.680 6.476 3 M_198_00001 F18 F 0 8.142 0.354 5.970 4 M_198_00001 C19 C 0 6.324 1.817 6.009 5 M_198_00001 C20 C 0 5.094 2.160 6.519 6 M_198_00001 C15 C 0 4.507 1.349 7.476 7 M_198_00001 S14 S 0 2.949 1.796 8.149 8 M_198_00001 O14 O 0 2.821 3.227 8.074 9 M_198_00001 O15 O 0 2.821 1.162 9.438 10 M_198_00001 C13 C 0 1.683 1.069 7.131 11 M_198_00001 C11 C 0 1.242 1.900 5.934 12 M_198_00001 O11 O 0 2.385 2.227 5.165 13 M_198_00001 C12 C 0 0.222 1.117 5.128 14 M_198_00001 C10 C 0 0.571 3.194 6.422 15 M_198_00001 O10 O 0 -0.306 3.157 7.262 16 M_198_00001 N9 N 0 1.017 4.326 5.822 17 M_198_00001 C1 C 0 0.654 5.643 6.130 18 M_198_00001 C2 C 0 1.576 6.644 5.837 19 M_198_00001 C6 C 0 -0.567 5.984 6.676 20 M_198_00001 C5 C 0 -0.838 7.304 6.993 21 M_198_00001 C4 C 0 0.094 8.295 6.751 22 M_198_00001 C8 C 0 -0.193 9.649 7.169 23 M_198_00001 N8 N 0 -0.422 10.704 7.518 24 M_198_00001 C3 C 0 1.301 7.957 6.144 25 M_198_00001 C7 C 0 2.307 9.012 5.825 26 M_198_00001 F7B F 0 1.804 9.962 5.038 27 M_198_00001 F7C F 0 2.736 9.657 6.896 28 M_198_00001 F7A F 0 3.364 8.532 5.206 29 M_198_00001 H16 H 0 4.737 -0.322 8.577 30 M_198_00001 H17 H 0 6.831 -0.885 7.693 31 M_198_00001 H19 H 0 6.739 2.339 5.361 32 M_198_00001 H20 H 0 4.651 2.923 6.225 33 M_198_00001 H131 H 0 2.016 0.221 6.800 34 M_198_00001 H132 H 0 0.904 0.915 7.688 35 M_198_00001 H11 H 0 2.210 2.035 4.295 36 M_198_00001 H121 H 0 0.581 0.255 4.902 37 M_198_00001 H122 H 0 -0.576 1.004 5.649 38 M_198_00001 H123 H 0 0.013 1.597 4.324 39 M_198_00001 HN9 H 0 1.705 4.237 5.352 40 M_198_00001 H2 H 0 2.384 6.423 5.432 41 M_198_00001 H6 H 0 -1.205 5.324 6.831 42 M_198_00001 H5 H 0 -1.656 7.529 7.373 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_198_00001 C16 C17 DOUB 1 M_198_00001 C16 C15 SING 2 M_198_00001 C16 H16 SING 3 M_198_00001 C17 C18 SING 4 M_198_00001 C17 H17 SING 5 M_198_00001 C18 F18 SING 6 M_198_00001 C18 C19 DOUB 7 M_198_00001 C19 C20 SING 8 M_198_00001 C19 H19 SING 9 M_198_00001 C20 C15 DOUB 10 M_198_00001 C20 H20 SING 11 M_198_00001 C15 S14 SING 12 M_198_00001 S14 O14 DOUB 13 M_198_00001 S14 O15 DOUB 14 M_198_00001 S14 C13 SING 15 M_198_00001 C13 C11 SING 16 M_198_00001 C13 H131 SING 17 M_198_00001 C13 H132 SING 18 M_198_00001 C11 O11 SING 19 M_198_00001 C11 C12 SING 20 M_198_00001 C11 C10 SING 21 M_198_00001 O11 H11 SING 22 M_198_00001 C12 H121 SING 23 M_198_00001 C12 H122 SING 24 M_198_00001 C12 H123 SING 25 M_198_00001 C10 O10 DOUB 26 M_198_00001 C10 N9 SING 27 M_198_00001 N9 C1 SING 28 M_198_00001 N9 HN9 SING 29 M_198_00001 C1 C2 DOUB 30 M_198_00001 C1 C6 SING 31 M_198_00001 C2 C3 SING 32 M_198_00001 C2 H2 SING 33 M_198_00001 C6 C5 DOUB 34 M_198_00001 C6 H6 SING 35 M_198_00001 C5 C4 SING 36 M_198_00001 C5 H5 SING 37 M_198_00001 C4 C8 SING 38 M_198_00001 C4 C3 DOUB 39 M_198_00001 C8 N8 TRIP 40 M_198_00001 C3 C7 SING 41 M_198_00001 C7 F7B SING 42 M_198_00001 C7 F7C SING 43 M_198_00001 C7 F7A SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_198_00001 SMILES 'CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O' M_198_00001 SMILES_CANONICAL 'C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O' M_198_00001 InChI ;InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 ; M_198_00001 InChIKey LKJPYSCBVHEWIU-KRWDZBQOSA-N # _pdbx_chem_comp_model_audit.model_id M_198_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1AL_00001 # _pdbx_chem_comp_model.id M_1AL_00001 _pdbx_chem_comp_model.comp_id 1AL # _pdbx_chem_comp_model_reference.model_id M_1AL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KALANT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1AL_00001 experiment_temperature 295.0 M_1AL_00001 publication_doi 10.1107/S0567740868004851 M_1AL_00001 r_factor 4.2 M_1AL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1AL_00001 C1 C 0 3.775 2.556 1.490 1 M_1AL_00001 O2 O 0 4.282 3.670 1.660 2 M_1AL_00001 N3 N 0 3.911 1.857 0.344 3 M_1AL_00001 N4 N 0 3.045 1.913 2.466 4 M_1AL_00001 C5 C 0 1.797 1.776 4.591 5 M_1AL_00001 O6 O -1 2.194 0.597 4.609 6 M_1AL_00001 O7 O 0 0.974 2.286 5.378 7 M_1AL_00001 C8 C 0 2.378 2.704 3.481 8 M_1AL_00001 C9 C 0 0.265 3.095 2.308 9 M_1AL_00001 O10 O 0 -0.029 1.885 2.336 10 M_1AL_00001 N11 N 0 -0.543 4.025 1.725 11 M_1AL_00001 N12 N 0 1.370 3.589 2.910 12 M_1AL_00001 HN31 H 0 3.128 1.059 0.126 13 M_1AL_00001 HN32 H 0 4.387 2.202 -0.271 14 M_1AL_00001 HN4 H 0 2.405 1.181 2.138 15 M_1AL_00001 H8 H 0 3.035 3.288 3.975 16 M_1AL_00001 H111 H 0 -0.250 4.822 1.496 17 M_1AL_00001 H112 H 0 -1.311 3.767 1.384 18 M_1AL_00001 H12 H 0 1.516 4.518 2.729 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1AL_00001 C1 O2 DOUB 1 M_1AL_00001 C1 N3 SING 2 M_1AL_00001 C1 N4 SING 3 M_1AL_00001 N3 HN31 SING 4 M_1AL_00001 N3 HN32 SING 5 M_1AL_00001 N4 C8 SING 6 M_1AL_00001 N4 HN4 SING 7 M_1AL_00001 C5 O6 SING 8 M_1AL_00001 C5 O7 DOUB 9 M_1AL_00001 C5 C8 SING 10 M_1AL_00001 C8 N12 SING 11 M_1AL_00001 C8 H8 SING 12 M_1AL_00001 C9 O10 DOUB 13 M_1AL_00001 C9 N11 SING 14 M_1AL_00001 C9 N12 SING 15 M_1AL_00001 N11 H111 SING 16 M_1AL_00001 N11 H112 SING 17 M_1AL_00001 N12 H12 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1AL_00001 SMILES 'C(C(=O)[O-])(NC(=O)N)NC(=O)N' M_1AL_00001 SMILES_CANONICAL 'C(C(=O)[O-])(NC(=O)N)NC(=O)N' M_1AL_00001 InChI ;InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1 ; M_1AL_00001 InChIKey NUCLJNSWZCHRKL-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_1AL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1AN_00001 # _pdbx_chem_comp_model.id M_1AN_00001 _pdbx_chem_comp_model.comp_id 1AN # _pdbx_chem_comp_model_reference.model_id M_1AN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZUZDON # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1AN_00001 experiment_temperature 295.0 M_1AN_00001 publication_doi 10.1007/BF00707782 M_1AN_00001 r_factor 6.9 M_1AN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1AN_00001 C4 C 0 3.200 -1.002 6.103 1 M_1AN_00001 C5 C 0 2.001 -1.711 6.386 2 M_1AN_00001 C3 C 0 3.245 -0.407 6.900 3 M_1AN_00001 C6 C 0 1.254 -1.817 7.465 4 M_1AN_00001 C2 C 0 2.823 -0.163 8.172 5 M_1AN_00001 C1 C 0 1.487 -0.864 8.609 6 M_1AN_00001 N N 0 1.169 -0.668 9.676 7 M_1AN_00001 F2 F 0 3.342 0.696 8.725 8 M_1AN_00001 HC4 H 0 3.537 -1.373 5.204 9 M_1AN_00001 HC5 H 0 1.597 -2.611 5.651 10 M_1AN_00001 HC3 H 0 4.307 0.202 6.763 11 M_1AN_00001 HC6 H 0 0.426 -2.275 7.656 12 M_1AN_00001 HN1 H 0 0.460 -1.469 9.780 13 M_1AN_00001 HN2 H 0 1.431 -0.216 10.224 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1AN_00001 C4 C5 DOUB 1 M_1AN_00001 C4 C3 SING 2 M_1AN_00001 C4 HC4 SING 3 M_1AN_00001 C5 C6 SING 4 M_1AN_00001 C5 HC5 SING 5 M_1AN_00001 C3 C2 DOUB 6 M_1AN_00001 C3 HC3 SING 7 M_1AN_00001 C6 C1 DOUB 8 M_1AN_00001 C6 HC6 SING 9 M_1AN_00001 C2 C1 SING 10 M_1AN_00001 C2 F2 SING 11 M_1AN_00001 C1 N SING 12 M_1AN_00001 N HN1 SING 13 M_1AN_00001 N HN2 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1AN_00001 SMILES 'c1ccc(c(c1)N)F' M_1AN_00001 SMILES_CANONICAL 'c1ccc(c(c1)N)F' M_1AN_00001 InChI 'InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2' M_1AN_00001 InChIKey FTZQXOJYPFINKJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1AN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1BN_00001 # _pdbx_chem_comp_model.id M_1BN_00001 _pdbx_chem_comp_model.comp_id 1BN # _pdbx_chem_comp_model_reference.model_id M_1BN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EYIRIN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1BN_00001 experiment_temperature 150.0 M_1BN_00001 publication_doi 10.1107/S0108270104013228 M_1BN_00001 r_factor 4.3 M_1BN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1BN_00001 C1 C 0 -1.184 0.457 1.254 1 M_1BN_00001 C2 C 0 -1.843 -0.729 1.207 2 M_1BN_00001 N1 N 0 -0.973 0.713 2.582 3 M_1BN_00001 C3 C 0 -1.513 -0.321 3.266 4 M_1BN_00001 N2 N 0 -2.053 -1.217 2.468 5 M_1BN_00001 C4 C 0 -0.301 1.881 3.165 6 M_1BN_00001 C5 C 0 1.104 2.060 2.631 7 M_1BN_00001 C6 C 0 2.043 1.038 2.741 8 M_1BN_00001 C7 C 0 1.484 3.273 2.069 9 M_1BN_00001 C8 C 0 3.344 1.224 2.287 10 M_1BN_00001 C9 C 0 2.791 3.463 1.624 11 M_1BN_00001 C10 C 0 3.719 2.443 1.737 12 M_1BN_00001 H1 H 0 -0.887 1.024 0.548 13 M_1BN_00001 H2 H 0 -2.137 -1.169 0.421 14 M_1BN_00001 H3 H 0 -1.494 -0.343 4.250 15 M_1BN_00001 H41 H 0 -0.825 2.688 2.915 16 M_1BN_00001 H42 H 0 -0.297 1.742 4.181 17 M_1BN_00001 H6 H 0 1.800 0.193 3.169 18 M_1BN_00001 H7 H 0 0.826 3.983 1.946 19 M_1BN_00001 H8 H 0 3.991 0.506 2.371 20 M_1BN_00001 H9 H 0 3.024 4.333 1.179 21 M_1BN_00001 H10 H 0 4.623 2.591 1.399 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1BN_00001 C1 C2 DOUB 1 M_1BN_00001 C1 N1 SING 2 M_1BN_00001 C1 H1 SING 3 M_1BN_00001 C2 N2 SING 4 M_1BN_00001 C2 H2 SING 5 M_1BN_00001 N1 C3 SING 6 M_1BN_00001 N1 C4 SING 7 M_1BN_00001 C3 N2 DOUB 8 M_1BN_00001 C3 H3 SING 9 M_1BN_00001 C4 C5 SING 10 M_1BN_00001 C4 H41 SING 11 M_1BN_00001 C4 H42 SING 12 M_1BN_00001 C5 C6 DOUB 13 M_1BN_00001 C5 C7 SING 14 M_1BN_00001 C6 C8 SING 15 M_1BN_00001 C6 H6 SING 16 M_1BN_00001 C7 C9 DOUB 17 M_1BN_00001 C7 H7 SING 18 M_1BN_00001 C8 C10 DOUB 19 M_1BN_00001 C8 H8 SING 20 M_1BN_00001 C9 C10 SING 21 M_1BN_00001 C9 H9 SING 22 M_1BN_00001 C10 H10 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1BN_00001 SMILES 'c1ccc(cc1)Cn2ccnc2' M_1BN_00001 SMILES_CANONICAL 'c1ccc(cc1)Cn2ccnc2' M_1BN_00001 InChI 'InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2' M_1BN_00001 InChIKey KKKDZZRICRFGSD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1BN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1BO_00001 # _pdbx_chem_comp_model.id M_1BO_00001 _pdbx_chem_comp_model.comp_id 1BO # _pdbx_chem_comp_model_reference.model_id M_1BO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IXAGIY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1BO_00001 experiment_temperature 293.0 M_1BO_00001 publication_doi 10.1016/j.jorganchem.2011.03.048 M_1BO_00001 r_factor 3.6 M_1BO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1BO_00001 C1 C 0 8.934 15.885 5.795 1 M_1BO_00001 C2 C 0 7.712 16.361 5.241 2 M_1BO_00001 C3 C 0 6.559 15.234 5.193 3 M_1BO_00001 C4 C 0 5.481 15.725 4.557 4 M_1BO_00001 OH O 0 4.400 14.722 4.606 5 M_1BO_00001 H11 H 0 8.785 15.593 6.696 6 M_1BO_00001 H12 H 0 9.258 15.151 5.269 7 M_1BO_00001 H13 H 0 9.582 16.591 5.793 8 M_1BO_00001 H21 H 0 7.878 16.681 4.342 9 M_1BO_00001 H22 H 0 7.398 17.112 5.769 10 M_1BO_00001 H31 H 0 6.319 14.974 6.095 11 M_1BO_00001 H32 H 0 6.888 14.451 4.726 12 M_1BO_00001 H41 H 0 5.705 15.926 3.636 13 M_1BO_00001 H42 H 0 5.188 16.547 4.987 14 M_1BO_00001 HO H 0 4.203 14.570 5.389 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1BO_00001 C1 C2 SING 1 M_1BO_00001 C1 H11 SING 2 M_1BO_00001 C1 H12 SING 3 M_1BO_00001 C1 H13 SING 4 M_1BO_00001 C2 C3 SING 5 M_1BO_00001 C2 H21 SING 6 M_1BO_00001 C2 H22 SING 7 M_1BO_00001 C3 C4 SING 8 M_1BO_00001 C3 H31 SING 9 M_1BO_00001 C3 H32 SING 10 M_1BO_00001 C4 OH SING 11 M_1BO_00001 C4 H41 SING 12 M_1BO_00001 C4 H42 SING 13 M_1BO_00001 OH HO SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1BO_00001 SMILES CCCCO M_1BO_00001 SMILES_CANONICAL CCCCO M_1BO_00001 InChI InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 M_1BO_00001 InChIKey LRHPLDYGYMQRHN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1BO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1CA_00001 # _pdbx_chem_comp_model.id M_1CA_00001 _pdbx_chem_comp_model.comp_id 1CA # _pdbx_chem_comp_model_reference.model_id M_1CA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HPENDO10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1CA_00001 experiment_temperature 295.0 M_1CA_00001 publication_doi 10.1107/S0567740873002049 M_1CA_00001 r_factor 4.2 M_1CA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1CA_00001 C1 C 0 -4.288 4.007 1.035 1 M_1CA_00001 C2 C 0 -3.192 4.680 1.835 2 M_1CA_00001 C3 C 0 -1.901 4.732 1.071 3 M_1CA_00001 C4 C 0 -2.009 4.878 -0.370 4 M_1CA_00001 C5 C 0 -3.180 4.833 -1.041 5 M_1CA_00001 C6 C 0 -3.217 5.115 -2.518 6 M_1CA_00001 C7 C 0 -3.930 4.002 -3.269 7 M_1CA_00001 C8 C 0 -5.341 3.805 -2.733 8 M_1CA_00001 C9 C 0 -5.308 3.515 -1.215 9 M_1CA_00001 C10 C 0 -4.511 4.562 -0.370 10 M_1CA_00001 C11 C 0 -6.718 3.274 -0.670 11 M_1CA_00001 C12 C 0 -7.511 2.213 -1.439 12 M_1CA_00001 C13 C 0 -7.532 2.503 -2.942 13 M_1CA_00001 C14 C 0 -6.074 2.658 -3.410 14 M_1CA_00001 C15 C 0 -6.162 2.613 -4.948 15 M_1CA_00001 C16 C 0 -7.313 1.651 -5.244 16 M_1CA_00001 C17 C 0 -7.988 1.345 -3.883 17 M_1CA_00001 C18 C 0 -8.371 3.755 -3.252 18 M_1CA_00001 C19 C 0 -5.267 5.892 -0.255 19 M_1CA_00001 C20 C 0 -9.486 1.157 -3.982 20 M_1CA_00001 C21 C 0 -10.231 0.617 -2.787 21 M_1CA_00001 O3 O 0 -0.815 4.752 1.630 22 M_1CA_00001 O20 O 0 -10.136 1.420 -4.961 23 M_1CA_00001 O21 O 0 -11.589 0.429 -3.042 24 M_1CA_00001 H11 H 0 -4.022 3.244 0.945 25 M_1CA_00001 H12 H 0 -5.134 3.904 1.550 26 M_1CA_00001 H21 H 0 -3.436 5.754 2.253 27 M_1CA_00001 H22 H 0 -2.959 4.228 2.533 28 M_1CA_00001 H4 H 0 -1.183 5.051 -0.904 29 M_1CA_00001 H61 H 0 -3.663 6.003 -2.581 30 M_1CA_00001 H62 H 0 -2.210 5.278 -2.915 31 M_1CA_00001 H71 H 0 -3.404 3.122 -3.217 32 M_1CA_00001 H72 H 0 -3.920 4.141 -4.266 33 M_1CA_00001 H8 H 0 -5.807 4.630 -2.888 34 M_1CA_00001 H9 H 0 -4.760 2.711 -1.109 35 M_1CA_00001 H111 H 0 -7.108 4.073 -0.744 36 M_1CA_00001 H112 H 0 -6.666 2.871 0.172 37 M_1CA_00001 H121 H 0 -8.503 2.230 -1.066 38 M_1CA_00001 H122 H 0 -7.142 1.427 -1.321 39 M_1CA_00001 H14 H 0 -5.631 1.883 -3.074 40 M_1CA_00001 H151 H 0 -6.373 3.505 -5.402 41 M_1CA_00001 H152 H 0 -5.312 2.255 -5.311 42 M_1CA_00001 H161 H 0 -6.821 0.761 -5.749 43 M_1CA_00001 H162 H 0 -8.016 2.120 -5.880 44 M_1CA_00001 H17 H 0 -7.610 0.474 -3.511 45 M_1CA_00001 H181 H 0 -9.340 3.523 -2.912 46 M_1CA_00001 H182 H 0 -8.059 4.623 -2.734 47 M_1CA_00001 H183 H 0 -8.284 3.975 -4.347 48 M_1CA_00001 H191 H 0 -5.472 6.299 -0.963 49 M_1CA_00001 H192 H 0 -4.712 6.460 0.151 50 M_1CA_00001 H193 H 0 -6.285 5.700 0.345 51 M_1CA_00001 H211 H 0 -10.130 1.432 -2.048 52 M_1CA_00001 H212 H 0 -9.783 -0.065 -2.544 53 M_1CA_00001 HO H 0 -11.683 0.699 -3.768 54 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1CA_00001 C1 C2 SING 1 M_1CA_00001 C1 C10 SING 2 M_1CA_00001 C1 H11 SING 3 M_1CA_00001 C1 H12 SING 4 M_1CA_00001 C2 C3 SING 5 M_1CA_00001 C2 H21 SING 6 M_1CA_00001 C2 H22 SING 7 M_1CA_00001 C3 C4 SING 8 M_1CA_00001 C3 O3 DOUB 9 M_1CA_00001 C4 C5 DOUB 10 M_1CA_00001 C4 H4 SING 11 M_1CA_00001 C5 C6 SING 12 M_1CA_00001 C5 C10 SING 13 M_1CA_00001 C6 C7 SING 14 M_1CA_00001 C6 H61 SING 15 M_1CA_00001 C6 H62 SING 16 M_1CA_00001 C7 C8 SING 17 M_1CA_00001 C7 H71 SING 18 M_1CA_00001 C7 H72 SING 19 M_1CA_00001 C8 C9 SING 20 M_1CA_00001 C8 C14 SING 21 M_1CA_00001 C8 H8 SING 22 M_1CA_00001 C9 C10 SING 23 M_1CA_00001 C9 C11 SING 24 M_1CA_00001 C9 H9 SING 25 M_1CA_00001 C10 C19 SING 26 M_1CA_00001 C11 C12 SING 27 M_1CA_00001 C11 H111 SING 28 M_1CA_00001 C11 H112 SING 29 M_1CA_00001 C12 C13 SING 30 M_1CA_00001 C12 H121 SING 31 M_1CA_00001 C12 H122 SING 32 M_1CA_00001 C13 C14 SING 33 M_1CA_00001 C13 C17 SING 34 M_1CA_00001 C13 C18 SING 35 M_1CA_00001 C14 C15 SING 36 M_1CA_00001 C14 H14 SING 37 M_1CA_00001 C15 C16 SING 38 M_1CA_00001 C15 H151 SING 39 M_1CA_00001 C15 H152 SING 40 M_1CA_00001 C16 C17 SING 41 M_1CA_00001 C16 H161 SING 42 M_1CA_00001 C16 H162 SING 43 M_1CA_00001 C17 C20 SING 44 M_1CA_00001 C17 H17 SING 45 M_1CA_00001 C18 H181 SING 46 M_1CA_00001 C18 H182 SING 47 M_1CA_00001 C18 H183 SING 48 M_1CA_00001 C19 H191 SING 49 M_1CA_00001 C19 H192 SING 50 M_1CA_00001 C19 H193 SING 51 M_1CA_00001 C20 C21 SING 52 M_1CA_00001 C20 O20 DOUB 53 M_1CA_00001 C21 O21 SING 54 M_1CA_00001 C21 H211 SING 55 M_1CA_00001 C21 H212 SING 56 M_1CA_00001 O21 HO SING 57 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1CA_00001 SMILES 'CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C' M_1CA_00001 SMILES_CANONICAL 'C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C' M_1CA_00001 InChI ;InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 ; M_1CA_00001 InChIKey ZESRJSPZRDMNHY-YFWFAHHUSA-N # _pdbx_chem_comp_model_audit.model_id M_1CA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1CB_00001 # _pdbx_chem_comp_model.id M_1CB_00001 _pdbx_chem_comp_model.comp_id 1CB # _pdbx_chem_comp_model_reference.model_id M_1CB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LERVIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1CB_00001 experiment_temperature 120.0 M_1CB_00001 publication_doi 10.1021/cg060258m M_1CB_00001 r_factor 3.16 M_1CB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1CB_00001 C2 C 0 9.524 3.401 3.129 1 M_1CB_00001 C1 C 0 9.066 3.693 1.694 2 M_1CB_00001 C4 C 0 9.563 5.122 1.471 3 M_1CB_00001 C5 C 0 9.390 5.827 2.827 4 M_1CB_00001 C3 C 0 9.238 4.706 3.878 5 M_1CB_00001 N2 N 0 7.591 3.641 1.522 6 M_1CB_00001 H21 H 0 10.495 3.205 3.101 7 M_1CB_00001 H22 H 0 9.033 2.640 3.522 8 M_1CB_00001 H1 H 0 9.459 3.053 1.076 9 M_1CB_00001 H41 H 0 10.484 5.097 1.224 10 M_1CB_00001 H42 H 0 9.129 5.568 0.707 11 M_1CB_00001 H51 H 0 10.175 6.387 3.006 12 M_1CB_00001 H52 H 0 8.608 6.424 2.798 13 M_1CB_00001 H31 H 0 8.289 4.676 4.239 14 M_1CB_00001 H32 H 0 9.794 4.806 4.651 15 M_1CB_00001 HN21 H 0 7.218 4.329 1.992 16 M_1CB_00001 HN22 H 0 7.287 2.940 1.895 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1CB_00001 C2 C1 SING 1 M_1CB_00001 C2 C3 SING 2 M_1CB_00001 C2 H21 SING 3 M_1CB_00001 C2 H22 SING 4 M_1CB_00001 C1 C4 SING 5 M_1CB_00001 C1 N2 SING 6 M_1CB_00001 C1 H1 SING 7 M_1CB_00001 C4 C5 SING 8 M_1CB_00001 C4 H41 SING 9 M_1CB_00001 C4 H42 SING 10 M_1CB_00001 C5 C3 SING 11 M_1CB_00001 C5 H51 SING 12 M_1CB_00001 C5 H52 SING 13 M_1CB_00001 C3 H31 SING 14 M_1CB_00001 C3 H32 SING 15 M_1CB_00001 N2 HN21 SING 16 M_1CB_00001 N2 HN22 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1CB_00001 SMILES 'C1CCC(C1)N' M_1CB_00001 SMILES_CANONICAL 'C1CCC(C1)N' M_1CB_00001 InChI InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2 M_1CB_00001 InChIKey NISGSNTVMOOSJQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1CB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1CS_00001 # _pdbx_chem_comp_model.id M_1CS_00001 _pdbx_chem_comp_model.comp_id 1CS # _pdbx_chem_comp_model_reference.model_id M_1CS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAHSUG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1CS_00001 experiment_temperature 295.0 M_1CS_00001 publication_doi None M_1CS_00001 r_factor 8.4 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1CS_00001 "C5'" C 0 4.501 14.352 -3.804 1 M_1CS_00001 "O4'" O 0 5.174 13.536 -3.008 2 M_1CS_00001 "C4'" C 0 4.694 13.208 -1.893 3 M_1CS_00001 "N5'" N 0 5.456 12.387 -1.183 4 M_1CS_00001 "C6'" C 0 5.127 11.948 -0.003 5 M_1CS_00001 "C7'" C 0 5.754 10.974 0.967 6 M_1CS_00001 "N1'" N 0 3.894 12.467 0.472 7 M_1CS_00001 "C2'" C 0 3.140 13.262 -0.308 8 M_1CS_00001 N10 N 0 1.898 13.657 0.144 9 M_1CS_00001 C9 C 0 1.321 13.460 1.383 10 M_1CS_00001 O9 O 0 0.167 13.758 1.581 11 M_1CS_00001 N8 N 0 2.138 12.970 2.366 12 M_1CS_00001 S7 S 0 1.634 12.623 3.879 13 M_1CS_00001 O7A O 0 1.225 13.843 4.510 14 M_1CS_00001 O7B O 0 2.708 11.867 4.439 15 M_1CS_00001 C2 C 0 0.222 11.595 3.698 16 M_1CS_00001 C3 C 0 -0.914 11.973 4.403 17 M_1CS_00001 C4 C 0 -2.016 11.129 4.337 18 M_1CS_00001 C5 C 0 -2.006 10.024 3.610 19 M_1CS_00001 C6 C 0 -0.941 9.653 2.915 20 M_1CS_00001 C1 C 0 0.214 10.428 2.942 21 M_1CS_00001 "N3'" N 0 3.481 13.717 -1.511 22 M_1CS_00001 CL11 CL 0 1.576 9.953 1.987 23 M_1CS_00001 "H5'1" H 0 4.338 15.311 -3.292 24 M_1CS_00001 "H5'2" H 0 3.530 13.900 -4.054 25 M_1CS_00001 "H5'3" H 0 5.075 14.521 -4.727 26 M_1CS_00001 "H7'1" H 0 5.057 10.145 1.156 27 M_1CS_00001 "H7'2" H 0 5.974 11.491 1.913 28 M_1CS_00001 "H7'3" H 0 6.687 10.579 0.539 29 M_1CS_00001 H10 H 0 1.133 14.024 -0.464 30 M_1CS_00001 HN8 H 0 2.722 12.749 2.111 31 M_1CS_00001 H3 H 0 -0.855 12.948 4.818 32 M_1CS_00001 H4 H 0 -2.362 11.503 4.686 33 M_1CS_00001 H5 H 0 -2.708 9.661 3.592 34 M_1CS_00001 H6 H 0 -0.751 9.038 2.354 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1CS_00001 "C5'" "O4'" SING 1 M_1CS_00001 "C5'" "H5'1" SING 2 M_1CS_00001 "C5'" "H5'2" SING 3 M_1CS_00001 "C5'" "H5'3" SING 4 M_1CS_00001 "O4'" "C4'" SING 5 M_1CS_00001 "C4'" "N5'" DOUB 6 M_1CS_00001 "C4'" "N3'" SING 7 M_1CS_00001 "N5'" "C6'" SING 8 M_1CS_00001 "C6'" "C7'" SING 9 M_1CS_00001 "C6'" "N1'" DOUB 10 M_1CS_00001 "C7'" "H7'1" SING 11 M_1CS_00001 "C7'" "H7'2" SING 12 M_1CS_00001 "C7'" "H7'3" SING 13 M_1CS_00001 "N1'" "C2'" SING 14 M_1CS_00001 "C2'" N10 SING 15 M_1CS_00001 "C2'" "N3'" DOUB 16 M_1CS_00001 N10 C9 SING 17 M_1CS_00001 N10 H10 SING 18 M_1CS_00001 C9 O9 DOUB 19 M_1CS_00001 C9 N8 SING 20 M_1CS_00001 N8 S7 SING 21 M_1CS_00001 N8 HN8 SING 22 M_1CS_00001 S7 O7A DOUB 23 M_1CS_00001 S7 O7B DOUB 24 M_1CS_00001 S7 C2 SING 25 M_1CS_00001 C2 C3 DOUB 26 M_1CS_00001 C2 C1 SING 27 M_1CS_00001 C3 C4 SING 28 M_1CS_00001 C3 H3 SING 29 M_1CS_00001 C4 C5 DOUB 30 M_1CS_00001 C4 H4 SING 31 M_1CS_00001 C5 C6 SING 32 M_1CS_00001 C5 H5 SING 33 M_1CS_00001 C6 C1 DOUB 34 M_1CS_00001 C6 H6 SING 35 M_1CS_00001 C1 CL11 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1CS_00001 SMILES 'Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl' M_1CS_00001 SMILES_CANONICAL 'Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl' M_1CS_00001 InChI ;InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19) ; M_1CS_00001 InChIKey VJYIFXVZLXQVHO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1CS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1DA_00001 # _pdbx_chem_comp_model.id M_1DA_00001 _pdbx_chem_comp_model.comp_id 1DA # _pdbx_chem_comp_model_reference.model_id M_1DA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DEHQOW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1DA_00001 experiment_temperature 295.0 M_1DA_00001 publication_doi '10.1016/S0040-4020(98)01131-4' M_1DA_00001 r_factor 3.87 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1DA_00001 "O5'" O 0 3.872 4.974 21.337 1 M_1DA_00001 "C5'" C 0 4.202 3.774 22.018 2 M_1DA_00001 "C4'" C 0 5.658 3.387 21.900 3 M_1DA_00001 "O4'" O 0 5.915 2.917 20.542 4 M_1DA_00001 "C3'" C 0 6.670 4.502 22.143 5 M_1DA_00001 "O3'" O 0 7.873 3.947 22.658 6 M_1DA_00001 "C2'" C 0 6.959 5.011 20.729 7 M_1DA_00001 "O2'" O 0 8.164 5.718 20.583 8 M_1DA_00001 "C1'" C 0 6.917 3.704 19.927 9 M_1DA_00001 N9 N 0 6.583 3.847 18.522 10 M_1DA_00001 C8 C 0 7.332 3.428 17.460 11 M_1DA_00001 N7 N 0 6.764 3.612 16.294 12 M_1DA_00001 C5 C 0 5.536 4.182 16.601 13 M_1DA_00001 C6 C 0 4.470 4.568 15.774 14 M_1DA_00001 N6 N 0 4.509 4.420 14.415 15 M_1DA_00001 C1 C 0 3.405 5.163 16.444 16 M_1DA_00001 C2 C 0 3.389 5.284 17.825 17 M_1DA_00001 N3 N 0 4.372 4.867 18.642 18 M_1DA_00001 C4 C 0 5.404 4.347 17.982 19 M_1DA_00001 "HO5'" H 0 4.065 4.900 20.544 20 M_1DA_00001 "H5'1" H 0 3.658 3.054 21.665 21 M_1DA_00001 "H5'2" H 0 3.981 3.877 22.957 22 M_1DA_00001 "H4'" H 0 5.839 2.655 22.526 23 M_1DA_00001 "H3'" H 0 6.311 5.206 22.722 24 M_1DA_00001 "HO3'" H 0 8.011 4.245 23.410 25 M_1DA_00001 "H2'" H 0 6.114 5.638 20.409 26 M_1DA_00001 "HO2'" H 0 8.777 5.285 20.916 27 M_1DA_00001 "H1'" H 0 7.781 3.248 20.009 28 M_1DA_00001 H8 H 0 8.173 3.045 17.556 29 M_1DA_00001 HN61 H 0 5.071 3.824 14.066 30 M_1DA_00001 HN62 H 0 3.686 4.460 13.998 31 M_1DA_00001 H1 H 0 2.685 5.489 15.952 32 M_1DA_00001 H2 H 0 2.644 5.681 18.214 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1DA_00001 "O5'" "C5'" SING 1 M_1DA_00001 "O5'" "HO5'" SING 2 M_1DA_00001 "C5'" "C4'" SING 3 M_1DA_00001 "C5'" "H5'1" SING 4 M_1DA_00001 "C5'" "H5'2" SING 5 M_1DA_00001 "C4'" "O4'" SING 6 M_1DA_00001 "C4'" "C3'" SING 7 M_1DA_00001 "C4'" "H4'" SING 8 M_1DA_00001 "O4'" "C1'" SING 9 M_1DA_00001 "C3'" "O3'" SING 10 M_1DA_00001 "C3'" "C2'" SING 11 M_1DA_00001 "C3'" "H3'" SING 12 M_1DA_00001 "O3'" "HO3'" SING 13 M_1DA_00001 "C2'" "O2'" SING 14 M_1DA_00001 "C2'" "C1'" SING 15 M_1DA_00001 "C2'" "H2'" SING 16 M_1DA_00001 "O2'" "HO2'" SING 17 M_1DA_00001 "C1'" N9 SING 18 M_1DA_00001 "C1'" "H1'" SING 19 M_1DA_00001 N9 C8 SING 20 M_1DA_00001 N9 C4 SING 21 M_1DA_00001 C8 N7 DOUB 22 M_1DA_00001 C8 H8 SING 23 M_1DA_00001 N7 C5 SING 24 M_1DA_00001 C5 C6 SING 25 M_1DA_00001 C5 C4 DOUB 26 M_1DA_00001 C6 N6 SING 27 M_1DA_00001 C6 C1 DOUB 28 M_1DA_00001 N6 HN61 SING 29 M_1DA_00001 N6 HN62 SING 30 M_1DA_00001 C1 C2 SING 31 M_1DA_00001 C1 H1 SING 32 M_1DA_00001 C2 N3 DOUB 33 M_1DA_00001 C2 H2 SING 34 M_1DA_00001 N3 C4 SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1DA_00001 SMILES 'c1cnc2c(c1N)ncn2C3C(C(C(O3)CO)O)O' M_1DA_00001 SMILES_CANONICAL 'c1cnc2c(c1N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O' M_1DA_00001 InChI ;InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 ; M_1DA_00001 InChIKey NVUDDRWKCUAERS-PNHWDRBUSA-N # _pdbx_chem_comp_model_audit.model_id M_1DA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1DV_00001 # _pdbx_chem_comp_model.id M_1DV_00001 _pdbx_chem_comp_model.comp_id 1DV # _pdbx_chem_comp_model_reference.model_id M_1DV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TUHNEQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1DV_00001 experiment_temperature 100.0 M_1DV_00001 publication_doi 10.1016/j.ica.2009.04.020 M_1DV_00001 r_factor 7.59 M_1DV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1DV_00001 FAB F 0 2.449 11.178 5.771 1 M_1DV_00001 CAJ C 0 1.427 10.351 5.770 2 M_1DV_00001 FAC F 0 1.073 10.258 7.041 3 M_1DV_00001 FAD F 0 0.456 11.004 5.100 4 M_1DV_00001 CAI C 0 1.708 9.037 5.186 5 M_1DV_00001 CAE C 0 2.264 7.927 5.830 6 M_1DV_00001 CAH C 0 2.382 6.980 4.838 7 M_1DV_00001 CAA C 0 2.879 5.583 4.884 8 M_1DV_00001 NAG N 0 1.921 7.544 3.725 9 M_1DV_00001 NAF N 0 1.498 8.801 3.895 10 M_1DV_00001 H1 H 0 2.506 7.843 6.745 11 M_1DV_00001 H2 H 0 2.163 4.972 4.608 12 M_1DV_00001 H3 H 0 3.157 5.366 5.798 13 M_1DV_00001 H4 H 0 3.642 5.487 4.278 14 M_1DV_00001 H5 H 0 1.897 7.129 2.949 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1DV_00001 CAA CAH SING 1 M_1DV_00001 CAE CAH DOUB 2 M_1DV_00001 CAE CAI SING 3 M_1DV_00001 CAH NAG SING 4 M_1DV_00001 FAD CAJ SING 5 M_1DV_00001 CAI CAJ SING 6 M_1DV_00001 CAI NAF DOUB 7 M_1DV_00001 CAJ FAB SING 8 M_1DV_00001 CAJ FAC SING 9 M_1DV_00001 NAG NAF SING 10 M_1DV_00001 CAE H1 SING 11 M_1DV_00001 CAA H2 SING 12 M_1DV_00001 CAA H3 SING 13 M_1DV_00001 CAA H4 SING 14 M_1DV_00001 NAG H5 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1DV_00001 SMILES 'Cc1cc(n[nH]1)C(F)(F)F' M_1DV_00001 SMILES_CANONICAL 'Cc1cc(n[nH]1)C(F)(F)F' M_1DV_00001 InChI 'InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)' M_1DV_00001 InChIKey DLCHCAYDSKIFIN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1DV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1DW_00001 # _pdbx_chem_comp_model.id M_1DW_00001 _pdbx_chem_comp_model.comp_id 1DW # _pdbx_chem_comp_model_reference.model_id M_1DW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CILJIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1DW_00001 experiment_temperature 295.0 M_1DW_00001 publication_doi 10.1107/S0108270199015267 M_1DW_00001 r_factor 2.27 M_1DW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1DW_00001 OAA O 0 -1.819 7.992 5.294 1 M_1DW_00001 CAD C 0 -1.104 7.520 4.453 2 M_1DW_00001 CAJ C 0 -0.646 8.246 3.267 3 M_1DW_00001 CAI C 0 0.048 7.665 2.214 4 M_1DW_00001 BR1 BR 0 0.538 5.828 2.276 5 M_1DW_00001 CAF C 0 0.415 8.401 1.115 6 M_1DW_00001 CAE C 0 0.098 9.736 1.041 7 M_1DW_00001 CAH C 0 -0.594 10.343 2.078 8 M_1DW_00001 OAB O 0 -0.885 11.670 1.961 9 M_1DW_00001 CAG C 0 -0.958 9.610 3.185 10 M_1DW_00001 H1 H 0 -0.825 6.639 4.561 11 M_1DW_00001 H2 H 0 0.879 7.995 0.418 12 M_1DW_00001 H3 H 0 0.347 10.233 0.295 13 M_1DW_00001 H4 H 0 -1.207 11.943 2.665 14 M_1DW_00001 H5 H 0 -1.414 10.023 3.884 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1DW_00001 CAD OAA DOUB 1 M_1DW_00001 CAD CAJ SING 2 M_1DW_00001 CAJ CAG DOUB 3 M_1DW_00001 CAJ CAI SING 4 M_1DW_00001 CAG CAH SING 5 M_1DW_00001 BR1 CAI SING 6 M_1DW_00001 CAI CAF DOUB 7 M_1DW_00001 CAH OAB SING 8 M_1DW_00001 CAH CAE DOUB 9 M_1DW_00001 CAF CAE SING 10 M_1DW_00001 CAD H1 SING 11 M_1DW_00001 CAF H2 SING 12 M_1DW_00001 CAE H3 SING 13 M_1DW_00001 OAB H4 SING 14 M_1DW_00001 CAG H5 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1DW_00001 SMILES 'c1cc(c(cc1O)C=O)Br' M_1DW_00001 SMILES_CANONICAL 'c1cc(c(cc1O)C=O)Br' M_1DW_00001 InChI 'InChI=1S/C7H5BrO2/c8-7-2-1-6(10)3-5(7)4-9/h1-4,10H' M_1DW_00001 InChIKey SCRQAWQJSSKCFN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1DW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1FL_00001 # _pdbx_chem_comp_model.id M_1FL_00001 _pdbx_chem_comp_model.comp_id 1FL # _pdbx_chem_comp_model_reference.model_id M_1FL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FAFWIS02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1FL_00001 experiment_temperature 298.0 M_1FL_00001 publication_doi 10.1021/cg025589n M_1FL_00001 r_factor 4.0 M_1FL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1FL_00001 FAT F 0 -5.162 3.947 3.582 1 M_1FL_00001 CAN C 0 -4.679 5.075 4.171 2 M_1FL_00001 CAM C 0 -5.608 6.040 4.538 3 M_1FL_00001 CAF C 0 -5.126 7.209 5.116 4 M_1FL_00001 FAE F 0 -6.017 8.165 5.484 5 M_1FL_00001 CAG C 0 -3.771 7.421 5.332 6 M_1FL_00001 CAH C 0 -2.876 6.423 4.950 7 M_1FL_00001 CAO C 0 -3.294 5.220 4.352 8 M_1FL_00001 CAP C 0 -2.318 4.189 3.937 9 M_1FL_00001 CAI C 0 -1.118 4.554 3.330 10 M_1FL_00001 CAJ C 0 -0.157 3.596 2.947 11 M_1FL_00001 CAC C 0 1.081 3.997 2.285 12 M_1FL_00001 OAD O 0 1.248 5.292 2.079 13 M_1FL_00001 OAB O 0 1.945 3.146 1.927 14 M_1FL_00001 CAQ C 0 -2.553 2.811 4.156 15 M_1FL_00001 CAR C 0 -1.627 1.849 3.791 16 M_1FL_00001 CAK C 0 -0.417 2.218 3.181 17 M_1FL_00001 OAL O 0 0.445 1.244 2.842 18 M_1FL_00001 HAM H 0 -6.669 5.885 4.366 19 M_1FL_00001 HAG H 0 -3.432 8.341 5.802 20 M_1FL_00001 HAH H 0 -1.814 6.567 5.136 21 M_1FL_00001 HAI H 0 -0.911 5.600 3.115 22 M_1FL_00001 HAD H 0 2.137 5.460 1.612 23 M_1FL_00001 HAQ H 0 -3.478 2.494 4.631 24 M_1FL_00001 HAR H 0 -1.810 0.793 3.973 25 M_1FL_00001 HAL H 0 1.224 1.699 2.418 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1FL_00001 FAT CAN SING 1 M_1FL_00001 CAN CAM DOUB 2 M_1FL_00001 CAN CAO SING 3 M_1FL_00001 CAM CAF SING 4 M_1FL_00001 CAM HAM SING 5 M_1FL_00001 CAF FAE SING 6 M_1FL_00001 CAF CAG DOUB 7 M_1FL_00001 CAG CAH SING 8 M_1FL_00001 CAG HAG SING 9 M_1FL_00001 CAH CAO DOUB 10 M_1FL_00001 CAH HAH SING 11 M_1FL_00001 CAO CAP SING 12 M_1FL_00001 CAP CAI DOUB 13 M_1FL_00001 CAP CAQ SING 14 M_1FL_00001 CAI CAJ SING 15 M_1FL_00001 CAI HAI SING 16 M_1FL_00001 CAJ CAC SING 17 M_1FL_00001 CAJ CAK DOUB 18 M_1FL_00001 CAC OAD SING 19 M_1FL_00001 CAC OAB DOUB 20 M_1FL_00001 OAD HAD SING 21 M_1FL_00001 CAQ CAR DOUB 22 M_1FL_00001 CAQ HAQ SING 23 M_1FL_00001 CAR CAK SING 24 M_1FL_00001 CAR HAR SING 25 M_1FL_00001 CAK OAL SING 26 M_1FL_00001 OAL HAL SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1FL_00001 SMILES 'c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O' M_1FL_00001 SMILES_CANONICAL 'c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O' M_1FL_00001 InChI ;InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) ; M_1FL_00001 InChIKey HUPFGZXOMWLGNK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1FL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1GB_00001 # _pdbx_chem_comp_model.id M_1GB_00001 _pdbx_chem_comp_model.comp_id 1GB # _pdbx_chem_comp_model_reference.model_id M_1GB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NIWPUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1GB_00001 experiment_temperature 105.0 M_1GB_00001 publication_doi 10.1107/S1600536808000640 M_1GB_00001 r_factor 4.53 M_1GB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1GB_00001 OB O 0 0.376 -0.033 5.902 1 M_1GB_00001 CB C 0 1.393 0.452 5.368 2 M_1GB_00001 CAB C 0 2.745 -0.041 5.831 3 M_1GB_00001 CBB C 0 2.970 0.339 7.313 4 M_1GB_00001 CGB C 0 3.043 1.831 7.556 5 M_1GB_00001 CD4 C 0 4.235 2.528 7.336 6 M_1GB_00001 CE4 C 0 4.303 3.910 7.530 7 M_1GB_00001 CZB C 0 3.188 4.612 7.966 8 M_1GB_00001 OHB O 0 3.312 5.958 8.131 9 M_1GB_00001 CE3 C 0 1.999 3.924 8.210 10 M_1GB_00001 CD3 C 0 1.939 2.552 7.991 11 M_1GB_00001 NB N 0 3.846 0.410 4.998 12 M_1GB_00001 CA C 0 3.804 1.410 4.110 13 M_1GB_00001 OA O 0 4.813 1.844 3.548 14 M_1GB_00001 NA N 0 1.331 1.393 4.425 15 M_1GB_00001 CAA C 0 2.461 2.033 3.767 16 M_1GB_00001 CBA C 0 2.533 3.543 4.084 17 M_1GB_00001 CGA C 0 1.275 4.282 3.751 18 M_1GB_00001 CD2 C 0 0.715 4.543 2.454 19 M_1GB_00001 CE2 C 0 1.119 4.267 1.140 20 M_1GB_00001 CZ3 C 0 0.277 4.622 0.095 21 M_1GB_00001 CH2 C 0 -0.944 5.266 0.330 22 M_1GB_00001 CZ2 C 0 -1.350 5.583 1.607 23 M_1GB_00001 CE1 C 0 -0.508 5.227 2.668 24 M_1GB_00001 NE1 N 0 -0.669 5.387 4.018 25 M_1GB_00001 CD1 C 0 0.397 4.810 4.658 26 M_1GB_00001 H1 H 0 2.728 -1.040 5.783 27 M_1GB_00001 H2 H 0 2.232 -0.037 7.856 28 M_1GB_00001 H3 H 0 3.813 -0.077 7.625 29 M_1GB_00001 H4 H 0 5.008 2.056 7.051 30 M_1GB_00001 H5 H 0 5.116 4.370 7.363 31 M_1GB_00001 H6 H 0 2.491 6.293 8.679 32 M_1GB_00001 H7 H 0 1.234 4.391 8.524 33 M_1GB_00001 H8 H 0 1.120 2.094 8.144 34 M_1GB_00001 H9 H 0 4.755 0.215 5.255 35 M_1GB_00001 H10 H 0 0.516 1.554 4.170 36 M_1GB_00001 H11 H 0 2.328 1.937 2.780 37 M_1GB_00001 H12 H 0 2.727 3.659 5.048 38 M_1GB_00001 H13 H 0 3.283 3.941 3.576 39 M_1GB_00001 H14 H 0 1.953 3.845 0.969 40 M_1GB_00001 H15 H 0 0.535 4.425 -0.798 41 M_1GB_00001 H16 H 0 -1.504 5.486 -0.406 42 M_1GB_00001 H17 H 0 -2.174 6.030 1.764 43 M_1GB_00001 H18 H 0 -1.267 5.832 4.328 44 M_1GB_00001 H19 H 0 0.511 4.782 5.601 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1GB_00001 CH2 CZ2 DOUB 1 M_1GB_00001 CH2 CZ3 SING 2 M_1GB_00001 CZ2 CE1 SING 3 M_1GB_00001 CZ3 CE2 DOUB 4 M_1GB_00001 CE1 NE1 SING 5 M_1GB_00001 CE1 CD2 DOUB 6 M_1GB_00001 NE1 CD1 SING 7 M_1GB_00001 OHB CZB SING 8 M_1GB_00001 CE2 CD2 SING 9 M_1GB_00001 CE4 CZB DOUB 10 M_1GB_00001 CE4 CD4 SING 11 M_1GB_00001 CZB CE3 SING 12 M_1GB_00001 CD2 CGA SING 13 M_1GB_00001 CE3 CD3 DOUB 14 M_1GB_00001 CD4 CGB DOUB 15 M_1GB_00001 CD3 CGB SING 16 M_1GB_00001 CGB CBB SING 17 M_1GB_00001 CBB CAB SING 18 M_1GB_00001 CD1 CGA DOUB 19 M_1GB_00001 CGA CBA SING 20 M_1GB_00001 CAB NB SING 21 M_1GB_00001 CAB CB SING 22 M_1GB_00001 CBA CAA SING 23 M_1GB_00001 OB CB DOUB 24 M_1GB_00001 NB CA SING 25 M_1GB_00001 CB NA SING 26 M_1GB_00001 CA CAA SING 27 M_1GB_00001 CA OA DOUB 28 M_1GB_00001 NA CAA SING 29 M_1GB_00001 CAB H1 SING 30 M_1GB_00001 CBB H2 SING 31 M_1GB_00001 CBB H3 SING 32 M_1GB_00001 CD4 H4 SING 33 M_1GB_00001 CE4 H5 SING 34 M_1GB_00001 OHB H6 SING 35 M_1GB_00001 CE3 H7 SING 36 M_1GB_00001 CD3 H8 SING 37 M_1GB_00001 NB H9 SING 38 M_1GB_00001 NA H10 SING 39 M_1GB_00001 CAA H11 SING 40 M_1GB_00001 CBA H12 SING 41 M_1GB_00001 CBA H13 SING 42 M_1GB_00001 CE2 H14 SING 43 M_1GB_00001 CZ3 H15 SING 44 M_1GB_00001 CH2 H16 SING 45 M_1GB_00001 CZ2 H17 SING 46 M_1GB_00001 NE1 H18 SING 47 M_1GB_00001 CD1 H19 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1GB_00001 SMILES 'c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)Cc4ccc(cc4)O' M_1GB_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C(=O)N3)Cc4ccc(cc4)O' M_1GB_00001 InChI ;InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1 ; M_1GB_00001 InChIKey ZJDMXAAEAVGGSK-ROUUACIJSA-N # _pdbx_chem_comp_model_audit.model_id M_1GB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1HC_00001 # _pdbx_chem_comp_model.id M_1HC_00001 _pdbx_chem_comp_model.comp_id 1HC # _pdbx_chem_comp_model_reference.model_id M_1HC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ARCLAM01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1HC_00001 experiment_temperature 113.0 M_1HC_00001 publication_doi 10.1107/S1600536807024816 M_1HC_00001 r_factor 4.15 M_1HC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1HC_00001 C3 C 0 -1.047 -0.782 7.378 1 M_1HC_00001 C2 C 0 -1.043 0.128 8.321 2 M_1HC_00001 C1 C 0 -1.946 1.301 8.284 3 M_1HC_00001 O O 0 -2.705 1.510 7.324 4 M_1HC_00001 N N 0 -1.890 2.111 9.334 5 M_1HC_00001 H1 H 0 -0.468 -1.508 7.429 6 M_1HC_00001 H2 H 0 -1.629 -0.701 6.657 7 M_1HC_00001 H3 H 0 -0.455 0.033 9.036 8 M_1HC_00001 H4 H 0 -2.424 2.828 9.382 9 M_1HC_00001 H5 H 0 -1.335 1.977 10.012 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1HC_00001 O C1 DOUB 1 M_1HC_00001 C2 C1 SING 2 M_1HC_00001 C2 C3 DOUB 3 M_1HC_00001 C1 N SING 4 M_1HC_00001 C3 H1 SING 5 M_1HC_00001 C3 H2 SING 6 M_1HC_00001 C2 H3 SING 7 M_1HC_00001 N H4 SING 8 M_1HC_00001 N H5 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1HC_00001 SMILES 'C=CC(=O)N' M_1HC_00001 SMILES_CANONICAL 'C=CC(=O)N' M_1HC_00001 InChI 'InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)' M_1HC_00001 InChIKey HRPVXLWXLXDGHG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1HC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1HN_00001 # _pdbx_chem_comp_model.id M_1HN_00001 _pdbx_chem_comp_model.comp_id 1HN # _pdbx_chem_comp_model_reference.model_id M_1HN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EXANUN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1HN_00001 experiment_temperature 100.0 M_1HN_00001 publication_doi 10.1021/cg200334m M_1HN_00001 r_factor 3.55 M_1HN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1HN_00001 C1 C 0 11.845 8.744 1.868 1 M_1HN_00001 O1 O 0 12.946 9.433 2.277 2 M_1HN_00001 C2 C 0 11.867 7.376 1.614 3 M_1HN_00001 O2 O 0 14.169 7.137 2.218 4 M_1HN_00001 C3 C 0 10.689 6.722 1.150 5 M_1HN_00001 O3 O 0 12.991 5.317 1.629 6 M_1HN_00001 C4 C 0 9.528 7.415 0.966 7 M_1HN_00001 C5 C 0 8.257 9.547 1.102 8 M_1HN_00001 C6 C 0 8.221 10.889 1.387 9 M_1HN_00001 C7 C 0 9.379 11.566 1.829 10 M_1HN_00001 C8 C 0 10.562 10.885 1.982 11 M_1HN_00001 C9 C 0 13.105 6.601 1.842 12 M_1HN_00001 C4A C 0 9.466 8.809 1.256 13 M_1HN_00001 C8A C 0 10.634 9.494 1.705 14 M_1HN_00001 HO1 H 0 13.618 8.866 2.257 15 M_1HN_00001 H3 H 0 10.711 5.810 0.969 16 M_1HN_00001 HO3 H 0 13.879 4.797 1.740 17 M_1HN_00001 H4 H 0 8.771 6.975 0.650 18 M_1HN_00001 H5 H 0 7.487 9.117 0.806 19 M_1HN_00001 H6 H 0 7.424 11.357 1.288 20 M_1HN_00001 H7 H 0 9.341 12.476 2.016 21 M_1HN_00001 H8 H 0 11.322 11.338 2.270 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1HN_00001 C8A C1 DOUB 1 M_1HN_00001 C1 C2 SING 2 M_1HN_00001 C1 O1 SING 3 M_1HN_00001 O1 HO1 SING 4 M_1HN_00001 C3 C2 DOUB 5 M_1HN_00001 C2 C9 SING 6 M_1HN_00001 C9 O2 DOUB 7 M_1HN_00001 C4 C3 SING 8 M_1HN_00001 C3 H3 SING 9 M_1HN_00001 C9 O3 SING 10 M_1HN_00001 O3 HO3 SING 11 M_1HN_00001 C4A C4 DOUB 12 M_1HN_00001 C4 H4 SING 13 M_1HN_00001 C6 C5 DOUB 14 M_1HN_00001 C5 C4A SING 15 M_1HN_00001 C5 H5 SING 16 M_1HN_00001 C6 C7 SING 17 M_1HN_00001 C6 H6 SING 18 M_1HN_00001 C7 C8 DOUB 19 M_1HN_00001 C7 H7 SING 20 M_1HN_00001 C8 C8A SING 21 M_1HN_00001 C8 H8 SING 22 M_1HN_00001 C4A C8A SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1HN_00001 SMILES 'c1ccc2c(c1)ccc(c2O)C(=O)O' M_1HN_00001 SMILES_CANONICAL 'c1ccc2c(c1)ccc(c2O)C(=O)O' M_1HN_00001 InChI 'InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)' M_1HN_00001 InChIKey SJJCQDRGABAVBB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1HN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1IT_00001 # _pdbx_chem_comp_model.id M_1IT_00001 _pdbx_chem_comp_model.comp_id 1IT # _pdbx_chem_comp_model_reference.model_id M_1IT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DBZFUR02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1IT_00001 experiment_temperature 169.0 M_1IT_00001 publication_doi 10.1107/S0108270184008751 M_1IT_00001 r_factor 3.9 M_1IT_00001 all_atoms_have_sites Y M_1IT_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1IT_00001 C13 C 0 4.248 6.487 1.613 1 M_1IT_00001 C1 C 0 4.672 5.494 2.501 2 M_1IT_00001 C12 C 0 4.460 7.813 1.960 3 M_1IT_00001 C11 C 0 5.083 8.157 3.165 4 M_1IT_00001 C10 C 0 5.507 7.188 4.065 5 M_1IT_00001 C9 C 0 5.279 5.876 3.702 6 M_1IT_00001 O8 O 0 5.649 4.774 4.453 7 M_1IT_00001 C7 C 0 5.279 3.673 3.702 8 M_1IT_00001 C2 C 0 4.672 4.055 2.501 9 M_1IT_00001 C6 C 0 5.507 2.361 4.065 10 M_1IT_00001 C5 C 0 5.083 1.392 3.165 11 M_1IT_00001 C4 C 0 4.460 1.736 1.960 12 M_1IT_00001 C3 C 0 4.248 3.062 1.613 13 M_1IT_00001 H13 H 0 3.833 6.255 0.768 14 M_1IT_00001 H12 H 0 4.171 8.525 1.368 15 M_1IT_00001 H11 H 0 5.186 9.073 3.395 16 M_1IT_00001 H10 H 0 5.960 7.418 4.908 17 M_1IT_00001 H6 H 0 5.960 2.131 4.908 18 M_1IT_00001 H3 H 0 3.833 3.294 0.768 19 M_1IT_00001 H5 H 0 5.186 0.475 3.395 20 M_1IT_00001 H4 H 0 4.171 1.024 1.368 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1IT_00001 C13 C1 SING 1 M_1IT_00001 C13 C12 DOUB 2 M_1IT_00001 C1 C9 DOUB 3 M_1IT_00001 C1 C2 SING 4 M_1IT_00001 C12 C11 SING 5 M_1IT_00001 C11 C10 DOUB 6 M_1IT_00001 C10 C9 SING 7 M_1IT_00001 C9 O8 SING 8 M_1IT_00001 O8 C7 SING 9 M_1IT_00001 C7 C2 SING 10 M_1IT_00001 C7 C6 DOUB 11 M_1IT_00001 C2 C3 DOUB 12 M_1IT_00001 C6 C5 SING 13 M_1IT_00001 C5 C4 DOUB 14 M_1IT_00001 C4 C3 SING 15 M_1IT_00001 C13 H13 SING 16 M_1IT_00001 C12 H12 SING 17 M_1IT_00001 C11 H11 SING 18 M_1IT_00001 C10 H10 SING 19 M_1IT_00001 C6 H6 SING 20 M_1IT_00001 C3 H3 SING 21 M_1IT_00001 C5 H5 SING 22 M_1IT_00001 C4 H4 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1IT_00001 SMILES 'c1ccc2c(c1)c3ccccc3o2' M_1IT_00001 SMILES_CANONICAL 'c1ccc2c(c1)c3ccccc3o2' M_1IT_00001 InChI 'InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H' M_1IT_00001 InChIKey TXCDCPKCNAJMEE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1IT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1K5_00001 # _pdbx_chem_comp_model.id M_1K5_00001 _pdbx_chem_comp_model.comp_id 1K5 # _pdbx_chem_comp_model_reference.model_id M_1K5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TIQFEE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1K5_00001 experiment_temperature 295.0 M_1K5_00001 publication_doi 10.1107/S0108270196012802 M_1K5_00001 r_factor 3.9 M_1K5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1K5_00001 C10 C 0 3.579 1.789 1.086 1 M_1K5_00001 C13 C 0 3.354 -0.237 3.027 2 M_1K5_00001 C01 C 0 2.843 3.856 -1.899 3 M_1K5_00001 C02 C 0 2.049 3.833 -3.014 4 M_1K5_00001 C03 C 0 1.216 2.737 -3.272 5 M_1K5_00001 C04 C 0 1.220 1.682 -2.420 6 M_1K5_00001 C05 C 0 2.032 1.663 -1.273 7 M_1K5_00001 C06 C 0 2.871 2.768 -1.005 8 M_1K5_00001 N07 N 0 3.684 2.776 0.120 9 M_1K5_00001 C08 C 0 1.991 0.541 -0.360 10 M_1K5_00001 C09 C 0 2.740 0.671 0.869 11 M_1K5_00001 C11 C 0 4.297 1.861 2.303 12 M_1K5_00001 C12 C 0 2.651 -0.324 1.856 13 M_1K5_00001 C14 C 0 4.171 0.859 3.244 14 M_1K5_00001 O15 O 0 1.320 -0.487 -0.586 15 M_1K5_00001 C16 C 0 4.531 3.939 0.359 16 M_1K5_00001 O17 O 0 4.553 6.069 1.305 17 M_1K5_00001 O18 O 0 2.631 4.948 1.432 18 M_1K5_00001 C19 C 0 3.773 5.030 1.088 19 M_1K5_00001 H1 H 0 3.265 -0.865 3.647 20 M_1K5_00001 H2 H 0 3.339 4.618 -1.788 21 M_1K5_00001 H3 H 0 2.052 4.637 -3.553 22 M_1K5_00001 H4 H 0 0.528 2.731 -3.906 23 M_1K5_00001 H5 H 0 0.566 0.876 -2.488 24 M_1K5_00001 H6 H 0 4.869 2.549 2.435 25 M_1K5_00001 H7 H 0 2.155 -1.073 1.618 26 M_1K5_00001 H8 H 0 4.673 1.030 4.074 27 M_1K5_00001 H9 H 0 4.867 4.315 -0.406 28 M_1K5_00001 H10 H 0 5.292 3.651 0.887 29 M_1K5_00001 H11 H 0 4.080 6.700 1.819 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1K5_00001 C14 C13 DOUB 1 M_1K5_00001 C14 C11 SING 2 M_1K5_00001 C13 C12 SING 3 M_1K5_00001 C11 C10 DOUB 4 M_1K5_00001 O18 C19 DOUB 5 M_1K5_00001 C19 O17 SING 6 M_1K5_00001 C19 C16 SING 7 M_1K5_00001 C12 C09 DOUB 8 M_1K5_00001 C10 C09 SING 9 M_1K5_00001 C10 N07 SING 10 M_1K5_00001 C16 N07 SING 11 M_1K5_00001 C09 C08 SING 12 M_1K5_00001 N07 C06 SING 13 M_1K5_00001 C08 O15 DOUB 14 M_1K5_00001 C08 C05 SING 15 M_1K5_00001 C06 C05 DOUB 16 M_1K5_00001 C06 C01 SING 17 M_1K5_00001 C05 C04 SING 18 M_1K5_00001 C01 C02 DOUB 19 M_1K5_00001 C04 C03 DOUB 20 M_1K5_00001 C02 C03 SING 21 M_1K5_00001 C13 H1 SING 22 M_1K5_00001 C01 H2 SING 23 M_1K5_00001 C02 H3 SING 24 M_1K5_00001 C03 H4 SING 25 M_1K5_00001 C04 H5 SING 26 M_1K5_00001 C11 H6 SING 27 M_1K5_00001 C12 H7 SING 28 M_1K5_00001 C14 H8 SING 29 M_1K5_00001 C16 H9 SING 30 M_1K5_00001 C16 H10 SING 31 M_1K5_00001 O17 H11 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1K5_00001 SMILES 'c1ccc2c(c1)c(=O)c3ccccc3n2CC(=O)O' M_1K5_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(=O)c3ccccc3n2CC(=O)O' M_1K5_00001 InChI ;InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18) ; M_1K5_00001 InChIKey UOMKBIIXHQIERR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1K5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1KX_00001 # _pdbx_chem_comp_model.id M_1KX_00001 _pdbx_chem_comp_model.comp_id 1KX # _pdbx_chem_comp_model_reference.model_id M_1KX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MUBPAB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1KX_00001 experiment_temperature 173.0 M_1KX_00001 publication_doi 10.1107/S1600536809027743 M_1KX_00001 r_factor 3.6 M_1KX_00001 all_atoms_have_sites Y M_1KX_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1KX_00001 C C 0 4.939 5.082 6.708 1 M_1KX_00001 N N 0 6.908 4.155 7.946 2 M_1KX_00001 O O 0 13.976 6.858 10.786 3 M_1KX_00001 C01 C 0 9.300 3.797 10.654 4 M_1KX_00001 N01 N 0 8.555 3.838 11.773 5 M_1KX_00001 C02 C 0 8.865 3.900 9.345 6 M_1KX_00001 N02 N 0 9.931 3.796 8.454 7 M_1KX_00001 C03 C 0 10.966 3.630 9.241 8 M_1KX_00001 N03 N 0 10.659 3.616 10.580 9 M_1KX_00001 C04 C 0 11.561 3.475 11.745 10 M_1KX_00001 N04 N 0 6.678 4.054 10.251 11 M_1KX_00001 C05 C 0 12.718 2.555 11.447 12 M_1KX_00001 N05 N 0 6.398 4.029 12.535 13 M_1KX_00001 C06 C 0 13.877 3.200 11.512 14 M_1KX_00001 C07 C 0 13.736 4.661 11.795 15 M_1KX_00001 C08 C 0 14.120 5.465 10.557 16 M_1KX_00001 C09 C 0 12.233 4.807 12.163 17 M_1KX_00001 C10 C 0 7.471 4.040 9.163 18 M_1KX_00001 C11 C 0 7.257 3.966 11.490 19 M_1KX_00001 C12 C 0 5.486 4.169 7.755 20 M_1KX_00001 C13 C 0 4.738 5.404 8.171 21 M_1KX_00001 H H 0 5.582 5.637 6.198 22 M_1KX_00001 HA H 0 4.154 4.773 6.191 23 M_1KX_00001 HN H 0 7.432 4.225 7.242 24 M_1KX_00001 H03 H 0 11.852 3.528 8.914 25 M_1KX_00001 H04 H 0 11.044 3.112 12.518 26 M_1KX_00001 H05 H 0 12.628 1.632 11.239 27 M_1KX_00001 HN05 H 0 5.534 4.113 12.389 28 M_1KX_00001 HN0A H 0 6.704 3.986 13.358 29 M_1KX_00001 H06 H 0 14.717 2.773 11.390 30 M_1KX_00001 H07 H 0 14.311 4.923 12.570 31 M_1KX_00001 H09 H 0 12.126 4.960 13.135 32 M_1KX_00001 H09A H 0 11.828 5.568 11.676 33 M_1KX_00001 H12 H 0 5.011 3.297 7.878 34 M_1KX_00001 H13 H 0 5.258 6.152 8.555 35 M_1KX_00001 H13A H 0 3.829 5.289 8.548 36 M_1KX_00001 H16 H 0 14.608 7.270 10.417 37 M_1KX_00001 H08 H 0 15.059 5.267 10.315 38 M_1KX_00001 H18 H 0 13.546 5.195 9.797 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1KX_00001 C H SING 1 M_1KX_00001 C HA SING 2 M_1KX_00001 N HN SING 3 M_1KX_00001 C01 C02 SING 4 M_1KX_00001 N01 C01 DOUB 5 M_1KX_00001 N01 C11 SING 6 M_1KX_00001 C02 C10 DOUB 7 M_1KX_00001 C02 N02 SING 8 M_1KX_00001 C03 N02 DOUB 9 M_1KX_00001 C03 H03 SING 10 M_1KX_00001 N03 C01 SING 11 M_1KX_00001 N03 C03 SING 12 M_1KX_00001 C04 N03 SING 13 M_1KX_00001 C04 C09 SING 14 M_1KX_00001 C04 H04 SING 15 M_1KX_00001 N04 C10 SING 16 M_1KX_00001 C05 C04 SING 17 M_1KX_00001 C05 C06 DOUB 18 M_1KX_00001 C05 H05 SING 19 M_1KX_00001 N05 C11 SING 20 M_1KX_00001 N05 HN05 SING 21 M_1KX_00001 N05 HN0A SING 22 M_1KX_00001 C06 C07 SING 23 M_1KX_00001 C06 H06 SING 24 M_1KX_00001 C07 C08 SING 25 M_1KX_00001 C07 H07 SING 26 M_1KX_00001 O C08 SING 27 M_1KX_00001 C09 C07 SING 28 M_1KX_00001 C09 H09 SING 29 M_1KX_00001 C09 H09A SING 30 M_1KX_00001 C10 N SING 31 M_1KX_00001 C11 N04 DOUB 32 M_1KX_00001 C12 C SING 33 M_1KX_00001 C12 N SING 34 M_1KX_00001 C12 C13 SING 35 M_1KX_00001 C12 H12 SING 36 M_1KX_00001 C13 C SING 37 M_1KX_00001 C13 H13 SING 38 M_1KX_00001 C13 H13A SING 39 M_1KX_00001 O H16 SING 40 M_1KX_00001 C08 H08 SING 41 M_1KX_00001 C08 H18 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1KX_00001 SMILES 'c1nc2c(nc(nc2n1C3CC(C=C3)CO)N)NC4CC4' M_1KX_00001 SMILES_CANONICAL 'c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4' M_1KX_00001 InChI ;InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 ; M_1KX_00001 InChIKey MCGSCOLBFJQGHM-SCZZXKLOSA-N # _pdbx_chem_comp_model_audit.model_id M_1KX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1LD_00001 # _pdbx_chem_comp_model.id M_1LD_00001 _pdbx_chem_comp_model.comp_id 1LD # _pdbx_chem_comp_model_reference.model_id M_1LD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SIJYAN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1LD_00001 experiment_temperature 298.0 M_1LD_00001 publication_doi 10.1021/mp400070a M_1LD_00001 r_factor 2.62 M_1LD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1LD_00001 N1 N 0 8.582 3.377 8.583 1 M_1LD_00001 C6 C 0 9.165 4.260 9.436 2 M_1LD_00001 C2 C 0 9.265 2.383 7.970 3 M_1LD_00001 O2 O 0 8.705 1.589 7.205 4 M_1LD_00001 N3 N 0 10.607 2.281 8.218 5 M_1LD_00001 C4 C 0 11.242 3.125 9.054 6 M_1LD_00001 N4 N 0 12.525 2.983 9.267 7 M_1LD_00001 C5 C 0 10.481 4.156 9.658 8 M_1LD_00001 F F 0 11.130 5.011 10.465 9 M_1LD_00001 H1 H 0 7.739 3.453 8.425 10 M_1LD_00001 H2 H 0 8.625 4.918 9.884 11 M_1LD_00001 H3 H 0 12.943 2.379 8.818 12 M_1LD_00001 H4 H 0 12.973 3.434 9.775 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1LD_00001 F C5 SING 1 M_1LD_00001 N4 C4 SING 2 M_1LD_00001 C5 C4 SING 3 M_1LD_00001 C5 C6 DOUB 4 M_1LD_00001 C4 N3 DOUB 5 M_1LD_00001 C6 N1 SING 6 M_1LD_00001 N3 C2 SING 7 M_1LD_00001 N1 C2 SING 8 M_1LD_00001 C2 O2 DOUB 9 M_1LD_00001 N1 H1 SING 10 M_1LD_00001 C6 H2 SING 11 M_1LD_00001 N4 H3 SING 12 M_1LD_00001 N4 H4 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1LD_00001 SMILES 'c1c(c(nc(=O)[nH]1)N)F' M_1LD_00001 SMILES_CANONICAL 'c1c(c(nc(=O)[nH]1)N)F' M_1LD_00001 InChI 'InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)' M_1LD_00001 InChIKey XRECTZIEBJDKEO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1LD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1M1_00001 # _pdbx_chem_comp_model.id M_1M1_00001 _pdbx_chem_comp_model.comp_id 1M1 # _pdbx_chem_comp_model_reference.model_id M_1M1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FASFUB01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1M1_00001 experiment_temperature 293.0 M_1M1_00001 publication_doi 10.1080/00958972.2012.667807 M_1M1_00001 r_factor 5.39 M_1M1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1M1_00001 CAS C 0 5.930 2.929 -1.761 1 M_1M1_00001 CAT C 0 4.738 2.447 -2.268 2 M_1M1_00001 CAU C 0 4.368 2.819 -3.542 3 M_1M1_00001 CAV C 0 5.184 3.649 -4.243 4 M_1M1_00001 NAW N 0 6.350 4.133 -3.774 5 M_1M1_00001 CAR C 0 6.702 3.761 -2.545 6 M_1M1_00001 CAQ C 0 8.062 4.272 -2.085 7 M_1M1_00001 NAE N 0 8.050 4.600 -0.665 8 M_1M1_00001 CAD C 0 7.299 5.606 -0.063 9 M_1M1_00001 CAI C 0 6.501 6.618 -0.582 10 M_1M1_00001 CAH C 0 5.863 7.434 0.330 11 M_1M1_00001 CAG C 0 6.011 7.245 1.711 12 M_1M1_00001 CAF C 0 6.800 6.233 2.217 13 M_1M1_00001 CAC C 0 7.452 5.396 1.315 14 M_1M1_00001 NAB N 0 8.271 4.285 1.546 15 M_1M1_00001 CAA C 0 8.578 3.832 0.344 16 M_1M1_00001 CAJ C 0 9.326 2.635 -0.002 17 M_1M1_00001 CAK C 0 9.799 1.732 0.952 18 M_1M1_00001 CAL C 0 10.470 0.594 0.563 19 M_1M1_00001 CAM C 0 10.654 0.332 -0.790 20 M_1M1_00001 CAN C 0 10.195 1.206 -1.746 21 M_1M1_00001 CAO C 0 9.530 2.383 -1.380 22 M_1M1_00001 NAP N 0 9.128 3.311 -2.327 23 M_1M1_00001 H1 H 0 6.206 2.697 -0.904 24 M_1M1_00001 H2 H 0 4.198 1.884 -1.762 25 M_1M1_00001 H3 H 0 3.575 2.507 -3.916 26 M_1M1_00001 H4 H 0 4.921 3.898 -5.099 27 M_1M1_00001 H5 H 0 8.267 5.089 -2.585 28 M_1M1_00001 H6 H 0 6.402 6.740 -1.498 29 M_1M1_00001 H7 H 0 5.323 8.125 0.023 30 M_1M1_00001 H8 H 0 5.569 7.814 2.299 31 M_1M1_00001 H9 H 0 6.893 6.113 3.135 32 M_1M1_00001 H10 H 0 9.660 1.900 1.856 33 M_1M1_00001 H11 H 0 10.799 0.004 1.202 34 M_1M1_00001 H12 H 0 11.092 -0.446 -1.052 35 M_1M1_00001 H13 H 0 10.329 1.015 -2.646 36 M_1M1_00001 H14 H 0 9.170 3.054 -3.148 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1M1_00001 CAU CAT DOUB 1 M_1M1_00001 CAU CAV SING 2 M_1M1_00001 CAT CAS SING 3 M_1M1_00001 CAS CAR DOUB 4 M_1M1_00001 CAV NAW DOUB 5 M_1M1_00001 CAR NAW SING 6 M_1M1_00001 CAR CAQ SING 7 M_1M1_00001 CAQ NAP SING 8 M_1M1_00001 CAQ NAE SING 9 M_1M1_00001 NAP CAO SING 10 M_1M1_00001 CAI CAH DOUB 11 M_1M1_00001 CAI CAD SING 12 M_1M1_00001 CAH CAG SING 13 M_1M1_00001 NAE CAD SING 14 M_1M1_00001 NAE CAA SING 15 M_1M1_00001 CAD CAC DOUB 16 M_1M1_00001 CAO CAN DOUB 17 M_1M1_00001 CAO CAJ SING 18 M_1M1_00001 CAN CAM SING 19 M_1M1_00001 CAG CAF DOUB 20 M_1M1_00001 CAA CAJ SING 21 M_1M1_00001 CAA NAB DOUB 22 M_1M1_00001 CAJ CAK DOUB 23 M_1M1_00001 CAC CAF SING 24 M_1M1_00001 CAC NAB SING 25 M_1M1_00001 CAM CAL DOUB 26 M_1M1_00001 CAK CAL SING 27 M_1M1_00001 CAS H1 SING 28 M_1M1_00001 CAT H2 SING 29 M_1M1_00001 CAU H3 SING 30 M_1M1_00001 CAV H4 SING 31 M_1M1_00001 CAQ H5 SING 32 M_1M1_00001 CAI H6 SING 33 M_1M1_00001 CAH H7 SING 34 M_1M1_00001 CAG H8 SING 35 M_1M1_00001 CAF H9 SING 36 M_1M1_00001 CAK H10 SING 37 M_1M1_00001 CAL H11 SING 38 M_1M1_00001 CAM H12 SING 39 M_1M1_00001 CAN H13 SING 40 M_1M1_00001 NAP H14 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1M1_00001 SMILES 'c1ccc2c(c1)-c3nc4ccccc4n3C(N2)c5ccccn5' M_1M1_00001 SMILES_CANONICAL 'c1ccc2c(c1)-c3nc4ccccc4n3[C@@H](N2)c5ccccn5' M_1M1_00001 InChI ;InChI=1S/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/t19-/m1/s1 ; M_1M1_00001 InChIKey ZMZZAQWHHFSQPH-LJQANCHMSA-N # _pdbx_chem_comp_model_audit.model_id M_1M1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1MC_00001 # _pdbx_chem_comp_model.id M_1MC_00001 _pdbx_chem_comp_model.comp_id 1MC # _pdbx_chem_comp_model_reference.model_id M_1MC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RADKOX01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1MC_00001 experiment_temperature 163.0 M_1MC_00001 publication_doi 10.1107/S1600536805000693 M_1MC_00001 r_factor 2.04 M_1MC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1MC_00001 N3 N 0 2.669 0.403 3.121 1 M_1MC_00001 C4 C 0 3.275 0.373 4.318 2 M_1MC_00001 N1 N 0 4.369 1.854 2.347 3 M_1MC_00001 CN1 C 0 4.895 2.684 1.259 4 M_1MC_00001 C2 C 0 3.220 1.120 2.107 5 M_1MC_00001 O2 O 0 2.738 1.129 0.960 6 M_1MC_00001 N4 N 0 2.725 -0.369 5.279 7 M_1MC_00001 C5 C 0 4.465 1.098 4.579 8 M_1MC_00001 C6 C 0 4.967 1.841 3.544 9 M_1MC_00001 H11 H 0 4.286 3.402 1.080 10 M_1MC_00001 H12 H 0 5.749 3.043 1.513 11 M_1MC_00001 H13 H 0 4.998 2.147 0.468 12 M_1MC_00001 HN41 H 0 3.091 -0.407 6.055 13 M_1MC_00001 HN42 H 0 2.003 -0.810 5.121 14 M_1MC_00001 H5 H 0 4.883 1.069 5.409 15 M_1MC_00001 H6 H 0 5.738 2.345 3.675 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1MC_00001 N3 C4 DOUB 1 M_1MC_00001 N3 C2 SING 2 M_1MC_00001 C4 N4 SING 3 M_1MC_00001 C4 C5 SING 4 M_1MC_00001 N1 CN1 SING 5 M_1MC_00001 N1 C2 SING 6 M_1MC_00001 N1 C6 SING 7 M_1MC_00001 CN1 H11 SING 8 M_1MC_00001 CN1 H12 SING 9 M_1MC_00001 CN1 H13 SING 10 M_1MC_00001 C2 O2 DOUB 11 M_1MC_00001 N4 HN41 SING 12 M_1MC_00001 N4 HN42 SING 13 M_1MC_00001 C5 C6 DOUB 14 M_1MC_00001 C5 H5 SING 15 M_1MC_00001 C6 H6 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1MC_00001 SMILES 'Cn1ccc(nc1=O)N' M_1MC_00001 SMILES_CANONICAL 'Cn1ccc(nc1=O)N' M_1MC_00001 InChI 'InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)' M_1MC_00001 InChIKey HWPZZUQOWRWFDB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1MC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1MR_00001 # _pdbx_chem_comp_model.id M_1MR_00001 _pdbx_chem_comp_model.comp_id 1MR # _pdbx_chem_comp_model_reference.model_id M_1MR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GUNPOU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1MR_00001 experiment_temperature 203.0 M_1MR_00001 publication_doi '10.1002/1521-3765(20010716)7:14<3134::AID-CHEM3134>3.0.CO;2-3' M_1MR_00001 r_factor 4.57 M_1MR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1MR_00001 CAA C 0 -6.293 0.862 17.092 1 M_1MR_00001 NAG N 0 -5.787 0.842 15.760 2 M_1MR_00001 CAH C 0 -6.598 1.178 14.671 3 M_1MR_00001 CAE C 0 -6.218 0.840 13.378 4 M_1MR_00001 CAC C 0 -6.994 1.166 12.292 5 M_1MR_00001 CAB C 0 -8.171 1.870 12.467 6 M_1MR_00001 CAD C 0 -8.529 2.222 13.748 7 M_1MR_00001 CAF C 0 -7.747 1.873 14.849 8 M_1MR_00001 HAA1 H 0 -7.137 0.456 17.124 9 M_1MR_00001 HAA2 H 0 -6.389 1.792 17.373 10 M_1MR_00001 HAA3 H 0 -5.689 0.444 17.682 11 M_1MR_00001 HNAG H 0 -5.227 0.084 15.531 12 M_1MR_00001 HAE H 0 -5.395 0.399 13.256 13 M_1MR_00001 HAC H 0 -6.725 0.920 11.416 14 M_1MR_00001 HAB H 0 -8.726 2.102 11.730 15 M_1MR_00001 HAD H 0 -9.329 2.751 13.890 16 M_1MR_00001 HAF H 0 -8.023 2.135 15.730 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1MR_00001 CAA NAG SING 1 M_1MR_00001 CAA HAA1 SING 2 M_1MR_00001 CAA HAA2 SING 3 M_1MR_00001 CAA HAA3 SING 4 M_1MR_00001 NAG CAH SING 5 M_1MR_00001 NAG HNAG SING 6 M_1MR_00001 CAH CAE DOUB 7 M_1MR_00001 CAH CAF SING 8 M_1MR_00001 CAE CAC SING 9 M_1MR_00001 CAE HAE SING 10 M_1MR_00001 CAC CAB DOUB 11 M_1MR_00001 CAC HAC SING 12 M_1MR_00001 CAB CAD SING 13 M_1MR_00001 CAB HAB SING 14 M_1MR_00001 CAD CAF DOUB 15 M_1MR_00001 CAD HAD SING 16 M_1MR_00001 CAF HAF SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1MR_00001 SMILES CNc1ccccc1 M_1MR_00001 SMILES_CANONICAL CNc1ccccc1 M_1MR_00001 InChI InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 M_1MR_00001 InChIKey AFBPFSWMIHJQDM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1MR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1MZ_00001 # _pdbx_chem_comp_model.id M_1MZ_00001 _pdbx_chem_comp_model.comp_id 1MZ # _pdbx_chem_comp_model_reference.model_id M_1MZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZIDJUT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1MZ_00001 experiment_temperature 296.0 M_1MZ_00001 publication_doi 10.1039/C3CE40994E M_1MZ_00001 r_factor 2.23 M_1MZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1MZ_00001 N1 N 0 6.683 14.669 5.094 1 M_1MZ_00001 C2 C 0 5.604 15.221 4.523 2 M_1MZ_00001 N3 N 1 4.674 15.417 5.454 3 M_1MZ_00001 C4 C 0 5.166 14.981 6.673 4 M_1MZ_00001 C5 C 0 6.421 14.510 6.454 5 M_1MZ_00001 CM1 C 0 7.927 14.287 4.406 6 M_1MZ_00001 H2 H 0 5.519 15.433 3.622 7 M_1MZ_00001 HN3 H 0 3.895 15.758 5.320 8 M_1MZ_00001 H4 H 0 4.720 15.007 7.489 9 M_1MZ_00001 H5 H 0 6.997 14.148 7.089 10 M_1MZ_00001 HM11 H 0 7.891 13.356 4.172 11 M_1MZ_00001 HM12 H 0 8.675 14.442 4.988 12 M_1MZ_00001 HM13 H 0 8.028 14.814 3.609 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1MZ_00001 N1 C2 SING 1 M_1MZ_00001 N1 C5 SING 2 M_1MZ_00001 N1 CM1 SING 3 M_1MZ_00001 C2 N3 DOUB 4 M_1MZ_00001 C2 H2 SING 5 M_1MZ_00001 N3 C4 SING 6 M_1MZ_00001 N3 HN3 SING 7 M_1MZ_00001 C4 C5 DOUB 8 M_1MZ_00001 C4 H4 SING 9 M_1MZ_00001 C5 H5 SING 10 M_1MZ_00001 CM1 HM11 SING 11 M_1MZ_00001 CM1 HM12 SING 12 M_1MZ_00001 CM1 HM13 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1MZ_00001 SMILES 'Cn1cc[nH+]c1' M_1MZ_00001 SMILES_CANONICAL 'Cn1cc[nH+]c1' M_1MZ_00001 InChI InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1 M_1MZ_00001 InChIKey MCTWTZJPVLRJOU-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_1MZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1N1_00001 # _pdbx_chem_comp_model.id M_1N1_00001 _pdbx_chem_comp_model.comp_id 1N1 # _pdbx_chem_comp_model_reference.model_id M_1N1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RAVPUB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1N1_00001 experiment_temperature 95.0 M_1N1_00001 publication_doi 10.1021/cg300152p M_1N1_00001 r_factor 8.46 M_1N1_00001 all_atoms_have_sites Y M_1N1_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1N1_00001 C1 C 0 10.293 3.900 7.614 1 M_1N1_00001 C2 C 0 9.151 3.297 7.195 2 M_1N1_00001 C3 C 0 8.667 2.998 5.833 3 M_1N1_00001 N6 N 0 7.696 1.110 17.955 4 M_1N1_00001 C7 C 0 8.751 2.792 0.774 5 M_1N1_00001 C8 C 0 7.728 3.385 1.471 6 M_1N1_00001 C9 C 0 7.864 3.707 2.819 7 M_1N1_00001 C10 C 0 6.707 4.466 3.470 8 M_1N1_00001 C11 C 0 8.673 2.425 11.700 9 M_1N1_00001 C12 C 0 8.796 2.342 13.084 10 M_1N1_00001 C13 C 0 7.832 1.602 13.756 11 M_1N1_00001 C14 C 0 6.768 1.201 11.775 12 M_1N1_00001 C15 C 0 5.583 0.626 11.035 13 M_1N1_00001 C16 C 0 6.683 0.794 15.759 14 M_1N1_00001 C19 C 0 8.683 2.217 15.995 15 M_1N1_00001 C20 C 0 7.944 0.531 19.271 16 M_1N1_00001 C21 C 0 6.655 0.486 20.070 17 M_1N1_00001 N N 0 9.592 3.096 10.947 18 M_1N1_00001 C C 0 9.569 3.223 9.584 19 M_1N1_00001 N1 N 0 10.542 3.864 8.962 20 M_1N1_00001 S S 0 8.297 2.620 8.557 21 M_1N1_00001 N2 N 0 9.256 3.704 4.841 22 M_1N1_00001 C4 C 0 9.068 3.392 3.463 23 M_1N1_00001 C5 C 0 10.111 2.793 2.755 24 M_1N1_00001 C6 C 0 9.953 2.507 1.402 25 M_1N1_00001 CL CL 0 11.607 2.495 3.581 26 M_1N1_00001 O O 0 7.808 2.133 5.626 27 M_1N1_00001 N3 N 0 6.796 1.022 13.080 28 M_1N1_00001 N4 N 0 7.654 1.867 11.030 29 M_1N1_00001 N5 N 0 7.854 1.387 15.105 30 M_1N1_00001 C17 C 0 7.041 0.156 17.063 31 M_1N1_00001 C18 C 0 8.946 1.533 17.310 32 M_1N1_00001 O1 O 0 6.111 1.694 20.225 33 M_1N1_00001 H1 H 0 10.886 4.326 7.008 34 M_1N1_00001 H7 H 0 8.634 2.575 -0.143 35 M_1N1_00001 H8 H 0 6.911 3.580 1.026 36 M_1N1_00001 H101 H 0 5.907 3.900 3.470 37 M_1N1_00001 H102 H 0 6.530 5.285 2.964 38 M_1N1_00001 H103 H 0 6.946 4.695 4.392 39 M_1N1_00001 H12 H 0 9.506 2.771 13.546 40 M_1N1_00001 H151 H 0 4.886 1.310 10.951 41 M_1N1_00001 H152 H 0 5.229 -0.142 11.532 42 M_1N1_00001 H153 H 0 5.864 0.336 10.143 43 M_1N1_00001 H161 H 0 6.004 1.497 15.913 44 M_1N1_00001 H162 H 0 6.285 0.112 15.159 45 M_1N1_00001 H191 H 0 8.225 3.078 16.160 46 M_1N1_00001 H192 H 0 9.547 2.411 15.550 47 M_1N1_00001 H201 H 0 8.304 -0.386 19.169 48 M_1N1_00001 H202 H 0 8.616 1.075 19.754 49 M_1N1_00001 H211 H 0 6.009 -0.103 19.607 50 M_1N1_00001 H212 H 0 6.839 0.095 20.959 51 M_1N1_00001 HN H 0 10.259 3.481 11.374 52 M_1N1_00001 HN2 H 0 9.774 4.382 5.053 53 M_1N1_00001 H6 H 0 10.667 2.119 0.909 54 M_1N1_00001 H171 H 0 6.222 -0.190 17.496 55 M_1N1_00001 H172 H 0 7.648 -0.609 16.899 56 M_1N1_00001 H181 H 0 9.431 2.152 17.910 57 M_1N1_00001 H182 H 0 9.521 0.741 17.159 58 M_1N1_00001 HO1 H 0 6.014 1.832 19.419 59 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1N1_00001 C1 C2 DOUB 1 M_1N1_00001 C1 N1 SING 2 M_1N1_00001 C1 H1 SING 3 M_1N1_00001 C2 C3 SING 4 M_1N1_00001 C2 S SING 5 M_1N1_00001 C3 N2 SING 6 M_1N1_00001 C3 O DOUB 7 M_1N1_00001 N6 C20 SING 8 M_1N1_00001 N6 C17 SING 9 M_1N1_00001 N6 C18 SING 10 M_1N1_00001 C7 C8 DOUB 11 M_1N1_00001 C7 C6 SING 12 M_1N1_00001 C7 H7 SING 13 M_1N1_00001 C8 C9 SING 14 M_1N1_00001 C8 H8 SING 15 M_1N1_00001 C9 C10 SING 16 M_1N1_00001 C9 C4 DOUB 17 M_1N1_00001 C10 H101 SING 18 M_1N1_00001 C10 H102 SING 19 M_1N1_00001 C10 H103 SING 20 M_1N1_00001 C11 C12 SING 21 M_1N1_00001 C11 N SING 22 M_1N1_00001 C11 N4 DOUB 23 M_1N1_00001 C12 C13 DOUB 24 M_1N1_00001 C12 H12 SING 25 M_1N1_00001 C13 N3 SING 26 M_1N1_00001 C13 N5 SING 27 M_1N1_00001 C14 C15 SING 28 M_1N1_00001 C14 N3 DOUB 29 M_1N1_00001 C14 N4 SING 30 M_1N1_00001 C15 H151 SING 31 M_1N1_00001 C15 H152 SING 32 M_1N1_00001 C15 H153 SING 33 M_1N1_00001 C16 N5 SING 34 M_1N1_00001 C16 C17 SING 35 M_1N1_00001 C16 H161 SING 36 M_1N1_00001 C16 H162 SING 37 M_1N1_00001 C19 N5 SING 38 M_1N1_00001 C19 C18 SING 39 M_1N1_00001 C19 H191 SING 40 M_1N1_00001 C19 H192 SING 41 M_1N1_00001 C20 C21 SING 42 M_1N1_00001 C20 H201 SING 43 M_1N1_00001 C20 H202 SING 44 M_1N1_00001 C21 O1 SING 45 M_1N1_00001 C21 H211 SING 46 M_1N1_00001 C21 H212 SING 47 M_1N1_00001 N C SING 48 M_1N1_00001 N HN SING 49 M_1N1_00001 C N1 DOUB 50 M_1N1_00001 C S SING 51 M_1N1_00001 N2 C4 SING 52 M_1N1_00001 N2 HN2 SING 53 M_1N1_00001 C4 C5 SING 54 M_1N1_00001 C5 C6 DOUB 55 M_1N1_00001 C5 CL SING 56 M_1N1_00001 C6 H6 SING 57 M_1N1_00001 C17 H171 SING 58 M_1N1_00001 C17 H172 SING 59 M_1N1_00001 C18 H181 SING 60 M_1N1_00001 C18 H182 SING 61 M_1N1_00001 O1 HO1 SING 62 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1N1_00001 SMILES 'Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl' M_1N1_00001 SMILES_CANONICAL 'Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl' M_1N1_00001 InChI ;InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) ; M_1N1_00001 InChIKey ZBNZXTGUTAYRHI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1N1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1NP_00001 # _pdbx_chem_comp_model.id M_1NP_00001 _pdbx_chem_comp_model.comp_id 1NP # _pdbx_chem_comp_model_reference.model_id M_1NP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NAPHOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1NP_00001 experiment_temperature 293.0 M_1NP_00001 publication_doi 10.1107/S1600536804009225 M_1NP_00001 r_factor 3.74 M_1NP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1NP_00001 O1 O 0 4.408 1.083 3.232 1 M_1NP_00001 C1 C 0 3.165 0.984 2.649 2 M_1NP_00001 C8A C 0 2.277 0.066 3.276 3 M_1NP_00001 C8 C 0 2.612 -0.695 4.432 4 M_1NP_00001 C7 C 0 1.718 -1.554 4.991 5 M_1NP_00001 C2 C 0 2.816 1.696 1.550 6 M_1NP_00001 C3 C 0 1.538 1.535 1.004 7 M_1NP_00001 C4 C 0 0.657 0.684 1.562 8 M_1NP_00001 C4A C 0 0.994 -0.078 2.711 9 M_1NP_00001 C5 C 0 0.099 -0.985 3.341 10 M_1NP_00001 C6 C 0 0.448 -1.693 4.430 11 M_1NP_00001 HO1 H 0 4.777 1.768 2.975 12 M_1NP_00001 H8 H 0 3.457 -0.604 4.810 13 M_1NP_00001 H7 H 0 1.952 -2.046 5.745 14 M_1NP_00001 H2 H 0 3.421 2.287 1.161 15 M_1NP_00001 H3 H 0 1.295 2.020 0.248 16 M_1NP_00001 H4 H 0 -0.190 0.595 1.189 17 M_1NP_00001 H5 H 0 -0.755 -1.093 2.988 18 M_1NP_00001 H6 H 0 -0.163 -2.280 4.813 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1NP_00001 O1 C1 SING 1 M_1NP_00001 C1 C8A DOUB 2 M_1NP_00001 C1 C2 SING 3 M_1NP_00001 C8A C8 SING 4 M_1NP_00001 C8A C4A SING 5 M_1NP_00001 C8 C7 DOUB 6 M_1NP_00001 C7 C6 SING 7 M_1NP_00001 C2 C3 DOUB 8 M_1NP_00001 C3 C4 SING 9 M_1NP_00001 C4 C4A DOUB 10 M_1NP_00001 C4A C5 SING 11 M_1NP_00001 C5 C6 DOUB 12 M_1NP_00001 O1 HO1 SING 13 M_1NP_00001 C8 H8 SING 14 M_1NP_00001 C7 H7 SING 15 M_1NP_00001 C2 H2 SING 16 M_1NP_00001 C3 H3 SING 17 M_1NP_00001 C4 H4 SING 18 M_1NP_00001 C5 H5 SING 19 M_1NP_00001 C6 H6 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1NP_00001 SMILES 'c1ccc2c(c1)cccc2O' M_1NP_00001 SMILES_CANONICAL 'c1ccc2c(c1)cccc2O' M_1NP_00001 InChI 'InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H' M_1NP_00001 InChIKey KJCVRFUGPWSIIH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1NP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1OH_00001 # _pdbx_chem_comp_model.id M_1OH_00001 _pdbx_chem_comp_model.comp_id 1OH # _pdbx_chem_comp_model_reference.model_id M_1OH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WAJJOG01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1OH_00001 experiment_temperature 150.0 M_1OH_00001 publication_doi 10.1107/S1600536804010621 M_1OH_00001 r_factor 4.93 M_1OH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1OH_00001 O2 O 0 10.245 0.936 0.112 1 M_1OH_00001 C13 C 0 10.126 2.294 -0.127 2 M_1OH_00001 C14 C 0 9.781 2.788 -1.367 3 M_1OH_00001 C15 C 0 9.638 4.157 -1.552 4 M_1OH_00001 C12 C 0 10.363 3.170 0.920 5 M_1OH_00001 C11 C 0 10.209 4.530 0.721 6 M_1OH_00001 C4 C 0 9.837 5.059 -0.517 7 M_1OH_00001 C2 C 0 9.573 6.565 -0.656 8 M_1OH_00001 C5 C 0 8.212 6.851 0.001 9 M_1OH_00001 C3 C 0 9.495 7.009 -2.133 10 M_1OH_00001 C1 C 0 10.711 7.360 -0.005 11 M_1OH_00001 C6 C 0 12.024 7.101 -0.393 12 M_1OH_00001 C7 C 0 13.078 7.842 0.107 13 M_1OH_00001 C8 C 0 12.843 8.861 1.017 14 M_1OH_00001 C9 C 0 11.558 9.113 1.437 15 M_1OH_00001 C10 C 0 10.497 8.370 0.927 16 M_1OH_00001 H2 H 0 10.085 0.518 -0.586 17 M_1OH_00001 H14 H 0 9.642 2.198 -2.086 18 M_1OH_00001 H15 H 0 9.399 4.482 -2.402 19 M_1OH_00001 H12 H 0 10.625 2.842 1.760 20 M_1OH_00001 H11 H 0 10.360 5.115 1.442 21 M_1OH_00001 H51 H 0 7.973 7.783 -0.137 22 M_1OH_00001 H52 H 0 7.535 6.283 -0.398 23 M_1OH_00001 H53 H 0 8.266 6.669 0.952 24 M_1OH_00001 H31 H 0 8.748 6.564 -2.565 25 M_1OH_00001 H32 H 0 10.321 6.771 -2.586 26 M_1OH_00001 H33 H 0 9.368 7.971 -2.176 27 M_1OH_00001 H6 H 0 12.197 6.409 -1.006 28 M_1OH_00001 H7 H 0 13.957 7.654 -0.170 29 M_1OH_00001 H8 H 0 13.558 9.377 1.344 30 M_1OH_00001 H9 H 0 11.396 9.788 2.070 31 M_1OH_00001 H10 H 0 9.624 8.553 1.217 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1OH_00001 C8 C9 DOUB 1 M_1OH_00001 C8 C7 SING 2 M_1OH_00001 C9 C10 SING 3 M_1OH_00001 C7 C6 DOUB 4 M_1OH_00001 C10 C1 DOUB 5 M_1OH_00001 C6 C1 SING 6 M_1OH_00001 C1 C2 SING 7 M_1OH_00001 C11 C12 DOUB 8 M_1OH_00001 C11 C4 SING 9 M_1OH_00001 C2 C4 SING 10 M_1OH_00001 C2 C3 SING 11 M_1OH_00001 C2 C5 SING 12 M_1OH_00001 C12 C13 SING 13 M_1OH_00001 C4 C15 DOUB 14 M_1OH_00001 C13 O2 SING 15 M_1OH_00001 C13 C14 DOUB 16 M_1OH_00001 C15 C14 SING 17 M_1OH_00001 O2 H2 SING 18 M_1OH_00001 C14 H14 SING 19 M_1OH_00001 C15 H15 SING 20 M_1OH_00001 C12 H12 SING 21 M_1OH_00001 C11 H11 SING 22 M_1OH_00001 C5 H51 SING 23 M_1OH_00001 C5 H52 SING 24 M_1OH_00001 C5 H53 SING 25 M_1OH_00001 C3 H31 SING 26 M_1OH_00001 C3 H32 SING 27 M_1OH_00001 C3 H33 SING 28 M_1OH_00001 C6 H6 SING 29 M_1OH_00001 C7 H7 SING 30 M_1OH_00001 C8 H8 SING 31 M_1OH_00001 C9 H9 SING 32 M_1OH_00001 C10 H10 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1OH_00001 SMILES 'CC(C)(c1ccccc1)c2ccc(cc2)O' M_1OH_00001 SMILES_CANONICAL 'CC(C)(c1ccccc1)c2ccc(cc2)O' M_1OH_00001 InChI 'InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3' M_1OH_00001 InChIKey QBDSZLJBMIMQRS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1OH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1ON_00001 # _pdbx_chem_comp_model.id M_1ON_00001 _pdbx_chem_comp_model.comp_id 1ON # _pdbx_chem_comp_model_reference.model_id M_1ON_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QQQGMJ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1ON_00001 experiment_temperature 120.0 M_1ON_00001 publication_doi 10.1016/j.molstruc.2004.05.007 M_1ON_00001 r_factor 4.37 M_1ON_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1ON_00001 O10 O 0 5.659 8.746 -0.273 1 M_1ON_00001 C7 C 0 5.958 9.821 0.214 2 M_1ON_00001 C8 C 0 5.081 11.067 0.239 3 M_1ON_00001 C9 C 0 5.836 12.107 1.085 4 M_1ON_00001 C6 C 0 7.230 10.159 0.887 5 M_1ON_00001 C1 C 0 8.358 9.356 1.038 6 M_1ON_00001 C2 C 0 9.445 9.872 1.726 7 M_1ON_00001 C5 C 0 7.170 11.456 1.391 8 M_1ON_00001 C4 C 0 8.262 11.975 2.084 9 M_1ON_00001 C3 C 0 9.389 11.169 2.249 10 M_1ON_00001 H1 H 0 4.957 11.368 -0.707 11 M_1ON_00001 H2 H 0 5.352 12.289 1.933 12 M_1ON_00001 H3 H 0 8.377 8.462 0.651 13 M_1ON_00001 H4 H 0 10.252 9.346 1.850 14 M_1ON_00001 H5 H 0 8.227 12.878 2.466 15 M_1ON_00001 H6 H 0 10.151 11.500 2.757 16 M_1ON_00001 H7 H 0 4.209 10.820 0.589 17 M_1ON_00001 H8 H 0 5.969 12.961 0.596 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1ON_00001 C1 C2 DOUB 1 M_1ON_00001 C1 C6 SING 2 M_1ON_00001 C2 C3 SING 3 M_1ON_00001 O10 C7 DOUB 4 M_1ON_00001 C6 C7 SING 5 M_1ON_00001 C6 C5 DOUB 6 M_1ON_00001 C3 C4 DOUB 7 M_1ON_00001 C7 C8 SING 8 M_1ON_00001 C5 C4 SING 9 M_1ON_00001 C5 C9 SING 10 M_1ON_00001 C8 C9 SING 11 M_1ON_00001 C8 H1 SING 12 M_1ON_00001 C9 H2 SING 13 M_1ON_00001 C1 H3 SING 14 M_1ON_00001 C2 H4 SING 15 M_1ON_00001 C4 H5 SING 16 M_1ON_00001 C3 H6 SING 17 M_1ON_00001 C8 H7 SING 18 M_1ON_00001 C9 H8 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1ON_00001 SMILES 'c1ccc2c(c1)CCC2=O' M_1ON_00001 SMILES_CANONICAL 'c1ccc2c(c1)CCC2=O' M_1ON_00001 InChI 'InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2' M_1ON_00001 InChIKey QNXSIUBBGPHDDE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1ON_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1PC_00001 # _pdbx_chem_comp_model.id M_1PC_00001 _pdbx_chem_comp_model.comp_id 1PC # _pdbx_chem_comp_model_reference.model_id M_1PC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIKTOJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1PC_00001 experiment_temperature 295.0 M_1PC_00001 publication_doi 10.1107/S0108270188007206 M_1PC_00001 r_factor 4.6 M_1PC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1PC_00001 CP C 0 3.378 -1.919 5.543 1 M_1PC_00001 CA C 0 2.921 1.069 1.693 2 M_1PC_00001 CB C 0 3.900 1.990 2.021 3 M_1PC_00001 CC C 0 5.051 2.152 1.260 4 M_1PC_00001 CD C 0 5.227 1.403 0.129 5 M_1PC_00001 CE C 0 4.268 0.505 -0.232 6 M_1PC_00001 CF C 0 3.128 0.331 0.538 7 M_1PC_00001 CG C 0 1.717 0.829 2.595 8 M_1PC_00001 CH C 0 0.526 0.233 1.830 9 M_1PC_00001 CI C 0 -0.707 0.040 2.684 10 M_1PC_00001 CJ C 0 -1.154 1.348 3.306 11 M_1PC_00001 CK C 0 -0.015 2.004 4.053 12 M_1PC_00001 CL C 0 1.213 2.159 3.176 13 M_1PC_00001 NM N 0 2.059 -0.108 3.702 14 M_1PC_00001 CN C 0 2.543 -1.406 3.260 15 M_1PC_00001 CO C 0 2.524 -2.388 4.406 16 M_1PC_00001 CQ C 0 2.986 -0.522 5.919 17 M_1PC_00001 CR C 0 2.978 0.398 4.712 18 M_1PC_00001 HP1 H 0 3.408 -2.560 6.455 19 M_1PC_00001 HP2 H 0 4.326 -1.825 5.253 20 M_1PC_00001 HB H 0 3.827 2.560 2.810 21 M_1PC_00001 HC H 0 5.831 2.847 1.589 22 M_1PC_00001 HD H 0 6.105 1.550 -0.496 23 M_1PC_00001 HE H 0 4.468 -0.000 -0.973 24 M_1PC_00001 HF H 0 2.414 -0.321 0.189 25 M_1PC_00001 HH1 H 0 0.256 0.895 1.132 26 M_1PC_00001 HH2 H 0 0.801 -0.620 1.370 27 M_1PC_00001 HI1 H 0 -1.446 -0.344 2.145 28 M_1PC_00001 HI2 H 0 -0.553 -0.643 3.446 29 M_1PC_00001 HJ1 H 0 -1.494 2.043 2.532 30 M_1PC_00001 HJ2 H 0 -1.954 1.182 4.022 31 M_1PC_00001 HK1 H 0 0.257 1.355 4.896 32 M_1PC_00001 HK2 H 0 -0.331 2.801 4.449 33 M_1PC_00001 HL1 H 0 1.939 2.698 3.744 34 M_1PC_00001 HL2 H 0 1.033 2.709 2.443 35 M_1PC_00001 HN1 H 0 1.932 -1.745 2.522 36 M_1PC_00001 HN2 H 0 3.516 -1.240 2.781 37 M_1PC_00001 HO1 H 0 1.475 -2.537 4.797 38 M_1PC_00001 HO2 H 0 2.934 -3.226 4.131 39 M_1PC_00001 HQ1 H 0 3.662 -0.103 6.574 40 M_1PC_00001 HQ2 H 0 2.118 -0.333 6.366 41 M_1PC_00001 HR1 H 0 3.932 0.425 4.280 42 M_1PC_00001 HR2 H 0 2.753 1.320 4.886 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1PC_00001 CP CO SING 1 M_1PC_00001 CP CQ SING 2 M_1PC_00001 CP HP1 SING 3 M_1PC_00001 CP HP2 SING 4 M_1PC_00001 CA CB DOUB 5 M_1PC_00001 CA CF SING 6 M_1PC_00001 CA CG SING 7 M_1PC_00001 CB CC SING 8 M_1PC_00001 CB HB SING 9 M_1PC_00001 CC CD DOUB 10 M_1PC_00001 CC HC SING 11 M_1PC_00001 CD CE SING 12 M_1PC_00001 CD HD SING 13 M_1PC_00001 CE CF DOUB 14 M_1PC_00001 CE HE SING 15 M_1PC_00001 CF HF SING 16 M_1PC_00001 CG CH SING 17 M_1PC_00001 CG CL SING 18 M_1PC_00001 CG NM SING 19 M_1PC_00001 CH CI SING 20 M_1PC_00001 CH HH1 SING 21 M_1PC_00001 CH HH2 SING 22 M_1PC_00001 CI CJ SING 23 M_1PC_00001 CI HI1 SING 24 M_1PC_00001 CI HI2 SING 25 M_1PC_00001 CJ CK SING 26 M_1PC_00001 CJ HJ1 SING 27 M_1PC_00001 CJ HJ2 SING 28 M_1PC_00001 CK CL SING 29 M_1PC_00001 CK HK1 SING 30 M_1PC_00001 CK HK2 SING 31 M_1PC_00001 CL HL1 SING 32 M_1PC_00001 CL HL2 SING 33 M_1PC_00001 NM CN SING 34 M_1PC_00001 NM CR SING 35 M_1PC_00001 CN CO SING 36 M_1PC_00001 CN HN1 SING 37 M_1PC_00001 CN HN2 SING 38 M_1PC_00001 CO HO1 SING 39 M_1PC_00001 CO HO2 SING 40 M_1PC_00001 CQ CR SING 41 M_1PC_00001 CQ HQ1 SING 42 M_1PC_00001 CQ HQ2 SING 43 M_1PC_00001 CR HR1 SING 44 M_1PC_00001 CR HR2 SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1PC_00001 SMILES 'c1ccc(cc1)C2(CCCCC2)N3CCCCC3' M_1PC_00001 SMILES_CANONICAL 'c1ccc(cc1)C2(CCCCC2)N3CCCCC3' M_1PC_00001 InChI ;InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 ; M_1PC_00001 InChIKey JTJMJGYZQZDUJJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1PC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1PE_00001 # _pdbx_chem_comp_model.id M_1PE_00001 _pdbx_chem_comp_model.comp_id 1PE # _pdbx_chem_comp_model_reference.model_id M_1PE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EZIQUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1PE_00001 experiment_temperature 100.0 M_1PE_00001 publication_doi 10.1021/ja038694+ M_1PE_00001 r_factor 10.93 M_1PE_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1PE_00001 OH2 O 0 21.660 15.837 33.837 1 M_1PE_00001 C12 C 0 21.994 14.539 34.456 2 M_1PE_00001 C22 C 0 20.810 13.968 35.181 3 M_1PE_00001 OH3 O 0 20.750 12.611 35.660 4 M_1PE_00001 C13 C 0 18.285 12.250 35.639 5 M_1PE_00001 C23 C 0 19.545 12.285 36.395 6 M_1PE_00001 OH4 O 0 17.074 12.188 36.440 7 M_1PE_00001 C14 C 0 15.669 11.061 34.809 8 M_1PE_00001 C24 C 0 15.927 12.370 35.524 9 M_1PE_00001 OH5 O 0 16.633 10.804 33.817 10 M_1PE_00001 C15 C 0 15.035 9.996 32.377 11 M_1PE_00001 C25 C 0 16.290 9.619 33.031 12 M_1PE_00001 OH6 O 0 14.498 8.908 31.571 13 M_1PE_00001 C16 C 0 12.238 9.747 31.234 14 M_1PE_00001 C26 C 0 13.098 8.682 31.813 15 M_1PE_00001 OH7 O 0 11.325 8.636 30.121 16 M_1PE_00001 HO2 H 0 22.423 16.179 33.385 17 M_1PE_00001 H121 H 0 22.818 14.683 35.170 18 M_1PE_00001 H122 H 0 22.309 13.836 33.671 19 M_1PE_00001 H221 H 0 19.955 14.084 34.499 20 M_1PE_00001 H222 H 0 20.663 14.605 36.065 21 M_1PE_00001 H131 H 0 18.236 13.158 35.021 22 M_1PE_00001 H132 H 0 18.306 11.364 34.988 23 M_1PE_00001 H231 H 0 19.432 13.033 37.193 24 M_1PE_00001 H232 H 0 19.690 11.291 36.842 25 M_1PE_00001 H141 H 0 14.676 11.103 34.337 26 M_1PE_00001 H142 H 0 15.690 10.244 35.545 27 M_1PE_00001 H241 H 0 15.035 12.661 36.099 28 M_1PE_00001 H242 H 0 16.160 13.155 34.788 29 M_1PE_00001 H151 H 0 14.298 10.265 33.148 30 M_1PE_00001 H152 H 0 15.218 10.864 31.726 31 M_1PE_00001 H251 H 0 16.147 8.743 33.682 32 M_1PE_00001 H252 H 0 17.071 9.400 32.288 33 M_1PE_00001 H161 H 0 12.812 10.515 30.695 34 M_1PE_00001 H162 H 0 11.592 10.230 31.982 35 M_1PE_00001 H261 H 0 12.815 7.718 31.365 36 M_1PE_00001 H262 H 0 12.930 8.646 32.899 37 M_1PE_00001 HO7 H 0 10.686 9.136 29.627 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1PE_00001 OH2 C12 SING 1 M_1PE_00001 OH2 HO2 SING 2 M_1PE_00001 C12 C22 SING 3 M_1PE_00001 C12 H121 SING 4 M_1PE_00001 C12 H122 SING 5 M_1PE_00001 C22 OH3 SING 6 M_1PE_00001 C22 H221 SING 7 M_1PE_00001 C22 H222 SING 8 M_1PE_00001 OH3 C23 SING 9 M_1PE_00001 C13 C23 SING 10 M_1PE_00001 C13 OH4 SING 11 M_1PE_00001 C13 H131 SING 12 M_1PE_00001 C13 H132 SING 13 M_1PE_00001 C23 H231 SING 14 M_1PE_00001 C23 H232 SING 15 M_1PE_00001 OH4 C24 SING 16 M_1PE_00001 C14 C24 SING 17 M_1PE_00001 C14 OH5 SING 18 M_1PE_00001 C14 H141 SING 19 M_1PE_00001 C14 H142 SING 20 M_1PE_00001 C24 H241 SING 21 M_1PE_00001 C24 H242 SING 22 M_1PE_00001 OH5 C25 SING 23 M_1PE_00001 C15 C25 SING 24 M_1PE_00001 C15 OH6 SING 25 M_1PE_00001 C15 H151 SING 26 M_1PE_00001 C15 H152 SING 27 M_1PE_00001 C25 H251 SING 28 M_1PE_00001 C25 H252 SING 29 M_1PE_00001 OH6 C26 SING 30 M_1PE_00001 C16 C26 SING 31 M_1PE_00001 C16 OH7 SING 32 M_1PE_00001 C16 H161 SING 33 M_1PE_00001 C16 H162 SING 34 M_1PE_00001 C26 H261 SING 35 M_1PE_00001 C26 H262 SING 36 M_1PE_00001 OH7 HO7 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1PE_00001 SMILES 'C(COCCOCCOCCOCCO)O' M_1PE_00001 SMILES_CANONICAL 'C(COCCOCCOCCOCCO)O' M_1PE_00001 InChI InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2 M_1PE_00001 InChIKey JLFNLZLINWHATN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1PE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1PS_00001 # _pdbx_chem_comp_model.id M_1PS_00001 _pdbx_chem_comp_model.comp_id 1PS # _pdbx_chem_comp_model_reference.model_id M_1PS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SETTER # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1PS_00001 experiment_temperature 103.0 M_1PS_00001 publication_doi 10.1107/S0108270106054692 M_1PS_00001 r_factor 3.0 M_1PS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1PS_00001 N1 N 1 2.161 6.304 7.864 1 M_1PS_00001 C1 C 0 3.220 5.602 8.312 2 M_1PS_00001 C2 C 0 3.252 5.143 9.614 3 M_1PS_00001 C3 C 0 1.101 6.549 8.661 4 M_1PS_00001 C4 C 0 1.087 6.094 9.960 5 M_1PS_00001 C5 C 0 2.181 5.397 10.449 6 M_1PS_00001 C6 C 0 2.146 6.839 6.473 7 M_1PS_00001 C7 C 0 1.094 6.147 5.618 8 M_1PS_00001 C8 C 0 0.998 6.893 4.293 9 M_1PS_00001 S1 S 0 -0.232 6.238 3.188 10 M_1PS_00001 O1 O -1 0.226 4.904 2.805 11 M_1PS_00001 O2 O 0 -0.261 7.167 2.064 12 M_1PS_00001 O3 O 0 -1.484 6.203 3.931 13 M_1PS_00001 H1 H 0 3.905 5.452 7.689 14 M_1PS_00001 H2 H 0 3.984 4.657 9.923 15 M_1PS_00001 H3 H 0 0.410 7.064 8.292 16 M_1PS_00001 H4 H 0 0.331 6.277 10.493 17 M_1PS_00001 H5 H 0 2.184 5.073 11.352 18 M_1PS_00001 H61 H 0 1.944 7.814 6.536 19 M_1PS_00001 H62 H 0 2.988 6.700 6.141 20 M_1PS_00001 H71 H 0 1.327 5.229 5.505 21 M_1PS_00001 H72 H 0 0.275 6.180 6.047 22 M_1PS_00001 H81 H 0 0.746 7.814 4.446 23 M_1PS_00001 H82 H 0 1.820 6.871 3.813 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1PS_00001 N1 C1 SING 1 M_1PS_00001 N1 C3 DOUB 2 M_1PS_00001 N1 C6 SING 3 M_1PS_00001 C1 C2 DOUB 4 M_1PS_00001 C1 H1 SING 5 M_1PS_00001 C2 C5 SING 6 M_1PS_00001 C2 H2 SING 7 M_1PS_00001 C3 C4 SING 8 M_1PS_00001 C3 H3 SING 9 M_1PS_00001 C4 C5 DOUB 10 M_1PS_00001 C4 H4 SING 11 M_1PS_00001 C5 H5 SING 12 M_1PS_00001 C6 C7 SING 13 M_1PS_00001 C6 H61 SING 14 M_1PS_00001 C6 H62 SING 15 M_1PS_00001 C7 C8 SING 16 M_1PS_00001 C7 H71 SING 17 M_1PS_00001 C7 H72 SING 18 M_1PS_00001 C8 S1 SING 19 M_1PS_00001 C8 H81 SING 20 M_1PS_00001 C8 H82 SING 21 M_1PS_00001 S1 O1 SING 22 M_1PS_00001 S1 O2 DOUB 23 M_1PS_00001 S1 O3 DOUB 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1PS_00001 SMILES 'c1cc[n+](cc1)CCCS(=O)(=O)[O-]' M_1PS_00001 SMILES_CANONICAL 'c1cc[n+](cc1)CCCS(=O)(=O)[O-]' M_1PS_00001 InChI 'InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2' M_1PS_00001 InChIKey REEBJQTUIJTGAL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1PS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1Q8_00001 # _pdbx_chem_comp_model.id M_1Q8_00001 _pdbx_chem_comp_model.comp_id 1Q8 # _pdbx_chem_comp_model_reference.model_id M_1Q8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JOWVAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1Q8_00001 experiment_temperature 295.0 M_1Q8_00001 publication_doi None M_1Q8_00001 r_factor 4.4 M_1Q8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1Q8_00001 O6 O 0 4.527 2.386 10.035 1 M_1Q8_00001 C2 C 0 5.528 1.683 10.147 2 M_1Q8_00001 N5 N 0 6.304 1.464 9.093 3 M_1Q8_00001 C9 C 0 6.052 2.071 7.814 4 M_1Q8_00001 O11 O 0 6.523 3.386 7.734 5 M_1Q8_00001 C1 C 0 5.905 1.092 11.459 6 M_1Q8_00001 C4 C 0 5.037 1.237 12.527 7 M_1Q8_00001 C8 C 0 5.380 0.778 13.778 8 M_1Q8_00001 C10 C 0 6.568 0.136 13.984 9 M_1Q8_00001 C7 C 0 7.432 -0.024 12.930 10 M_1Q8_00001 C3 C 0 7.116 0.440 11.673 11 M_1Q8_00001 H1 H 0 6.921 0.939 9.122 12 M_1Q8_00001 H2 H 0 6.580 1.584 7.123 13 M_1Q8_00001 H3 H 0 5.113 2.049 7.647 14 M_1Q8_00001 H4 H 0 6.067 3.796 8.268 15 M_1Q8_00001 H5 H 0 4.269 1.708 12.383 16 M_1Q8_00001 H6 H 0 4.781 0.862 14.518 17 M_1Q8_00001 H7 H 0 6.831 -0.147 14.867 18 M_1Q8_00001 H8 H 0 8.227 -0.427 13.082 19 M_1Q8_00001 H9 H 0 7.755 0.334 10.947 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1Q8_00001 C7 C10 DOUB 1 M_1Q8_00001 C7 C3 SING 2 M_1Q8_00001 C10 C8 SING 3 M_1Q8_00001 C3 C1 DOUB 4 M_1Q8_00001 C8 C4 DOUB 5 M_1Q8_00001 C1 C4 SING 6 M_1Q8_00001 C1 C2 SING 7 M_1Q8_00001 O6 C2 DOUB 8 M_1Q8_00001 C2 N5 SING 9 M_1Q8_00001 N5 C9 SING 10 M_1Q8_00001 C9 O11 SING 11 M_1Q8_00001 N5 H1 SING 12 M_1Q8_00001 C9 H2 SING 13 M_1Q8_00001 C9 H3 SING 14 M_1Q8_00001 O11 H4 SING 15 M_1Q8_00001 C4 H5 SING 16 M_1Q8_00001 C8 H6 SING 17 M_1Q8_00001 C10 H7 SING 18 M_1Q8_00001 C7 H8 SING 19 M_1Q8_00001 C3 H9 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1Q8_00001 SMILES 'c1ccc(cc1)C(=O)NCO' M_1Q8_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)NCO' M_1Q8_00001 InChI 'InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)' M_1Q8_00001 InChIKey UOUBPDZUBVJZOQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1Q8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1QW_00001 # _pdbx_chem_comp_model.id M_1QW_00001 _pdbx_chem_comp_model.comp_id 1QW # _pdbx_chem_comp_model_reference.model_id M_1QW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZOQK01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1QW_00001 experiment_temperature 295.0 M_1QW_00001 publication_doi None M_1QW_00001 r_factor 7.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1QW_00001 CH1 C 0 -3.630 7.587 -4.062 1 M_1QW_00001 CH2 C 0 -2.864 8.338 -3.096 2 M_1QW_00001 CH3 C 0 -1.721 9.118 -3.964 3 M_1QW_00001 OH1 O 0 -2.674 6.673 -4.584 4 M_1QW_00001 OH2 O 0 -3.660 9.437 -2.435 5 M_1QW_00001 OH3 O 0 -2.357 9.839 -5.023 6 M_1QW_00001 C1 C 0 -2.900 5.685 -5.629 7 M_1QW_00001 O1 O 0 -3.920 5.819 -5.873 8 M_1QW_00001 C2 C 0 -1.755 4.808 -6.020 9 M_1QW_00001 C3 C 0 -2.265 3.864 -7.031 10 M_1QW_00001 C4 C 0 -1.211 2.831 -7.345 11 M_1QW_00001 C5 C 0 -1.632 1.694 -8.251 12 M_1QW_00001 C6 C 0 -0.544 0.706 -8.442 13 M_1QW_00001 C7 C 0 -0.968 -0.379 -9.571 14 M_1QW_00001 C8 C 0 0.160 -1.501 -9.830 15 M_1QW_00001 C9 C 0 -0.461 -2.764 -10.299 16 M_1QW_00001 C10 C 0 0.660 -3.641 -10.868 17 M_1QW_00001 C11 C 0 0.350 -5.031 -11.435 18 M_1QW_00001 C12 C 0 1.545 -5.982 -11.418 19 M_1QW_00001 H1 H 0 -4.017 8.174 -4.880 20 M_1QW_00001 H2 H 0 -4.442 6.985 -3.618 21 M_1QW_00001 H3 H 0 -2.423 7.654 -2.381 22 M_1QW_00001 H4 H 0 -1.171 9.809 -3.324 23 M_1QW_00001 H5 H 0 -1.010 8.397 -4.399 24 M_1QW_00001 H6 H 0 -3.109 9.897 -1.812 25 M_1QW_00001 H7 H 0 -1.699 10.296 -5.534 26 M_1QW_00001 H8 H 0 -1.576 4.236 -5.229 27 M_1QW_00001 H9 H 0 -0.752 5.350 -6.358 28 M_1QW_00001 H10 H 0 -2.932 3.344 -6.653 29 M_1QW_00001 H11 H 0 -2.425 4.607 -8.042 30 M_1QW_00001 H12 H 0 -0.922 2.378 -6.614 31 M_1QW_00001 H13 H 0 -2.494 1.263 -7.870 32 M_1QW_00001 H14 H 0 -0.389 0.297 -7.635 33 M_1QW_00001 H15 H 0 -1.876 -0.892 -9.054 34 M_1QW_00001 H16 H 0 0.863 -1.138 -10.595 35 M_1QW_00001 H17 H 0 0.704 -1.691 -8.893 36 M_1QW_00001 H18 H 0 -1.206 -2.550 -11.080 37 M_1QW_00001 H19 H 0 -0.950 -3.278 -9.457 38 M_1QW_00001 H20 H 0 1.126 -3.066 -11.682 39 M_1QW_00001 H21 H 0 -0.458 -5.477 -10.837 40 M_1QW_00001 H22 H 0 1.247 -6.954 -11.837 41 M_1QW_00001 H23 H 0 2.360 -5.557 -12.021 42 M_1QW_00001 H24 H 0 1.889 -6.120 -10.382 43 M_1QW_00001 H25 H 0 0.529 1.338 -8.705 44 M_1QW_00001 H26 H 0 -0.927 0.371 -10.708 45 M_1QW_00001 H27 H 0 1.388 -3.787 -10.057 46 M_1QW_00001 H28 H 0 0.014 -4.914 -12.476 47 M_1QW_00001 H29 H 0 -0.503 3.418 -7.821 48 M_1QW_00001 H30 H 0 -1.751 2.155 -9.230 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1QW_00001 OH2 CH2 SING 1 M_1QW_00001 CH2 CH1 SING 2 M_1QW_00001 CH2 CH3 SING 3 M_1QW_00001 OH3 CH3 SING 4 M_1QW_00001 CH1 OH1 SING 5 M_1QW_00001 OH1 C1 SING 6 M_1QW_00001 O1 C1 DOUB 7 M_1QW_00001 C1 C2 SING 8 M_1QW_00001 C2 C3 SING 9 M_1QW_00001 C3 C4 SING 10 M_1QW_00001 C4 C5 SING 11 M_1QW_00001 C5 C6 SING 12 M_1QW_00001 C6 C7 SING 13 M_1QW_00001 C7 C8 SING 14 M_1QW_00001 C8 C9 SING 15 M_1QW_00001 C9 C10 SING 16 M_1QW_00001 C10 C11 SING 17 M_1QW_00001 C11 C12 SING 18 M_1QW_00001 CH1 H1 SING 19 M_1QW_00001 CH1 H2 SING 20 M_1QW_00001 CH2 H3 SING 21 M_1QW_00001 CH3 H4 SING 22 M_1QW_00001 CH3 H5 SING 23 M_1QW_00001 OH2 H6 SING 24 M_1QW_00001 OH3 H7 SING 25 M_1QW_00001 C2 H8 SING 26 M_1QW_00001 C2 H9 SING 27 M_1QW_00001 C3 H10 SING 28 M_1QW_00001 C3 H11 SING 29 M_1QW_00001 C4 H12 SING 30 M_1QW_00001 C5 H13 SING 31 M_1QW_00001 C6 H14 SING 32 M_1QW_00001 C7 H15 SING 33 M_1QW_00001 C8 H16 SING 34 M_1QW_00001 C8 H17 SING 35 M_1QW_00001 C9 H18 SING 36 M_1QW_00001 C9 H19 SING 37 M_1QW_00001 C10 H20 SING 38 M_1QW_00001 C11 H21 SING 39 M_1QW_00001 C12 H22 SING 40 M_1QW_00001 C12 H23 SING 41 M_1QW_00001 C12 H24 SING 42 M_1QW_00001 C6 H25 SING 43 M_1QW_00001 C7 H26 SING 44 M_1QW_00001 C10 H27 SING 45 M_1QW_00001 C11 H28 SING 46 M_1QW_00001 C4 H29 SING 47 M_1QW_00001 C5 H30 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1QW_00001 SMILES 'CCCCCCCCCCCC(=O)OCC(CO)O' M_1QW_00001 SMILES_CANONICAL 'CCCCCCCCCCCC(=O)OC[C@@H](CO)O' M_1QW_00001 InChI ;InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1 ; M_1QW_00001 InChIKey ARIWANIATODDMH-CQSZACIVSA-N # _pdbx_chem_comp_model_audit.model_id M_1QW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1SA_00001 # _pdbx_chem_comp_model.id M_1SA_00001 _pdbx_chem_comp_model.comp_id 1SA # _pdbx_chem_comp_model_reference.model_id M_1SA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WACJIT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1SA_00001 experiment_temperature 295.0 M_1SA_00001 publication_doi 10.1107/S0108270192007467 M_1SA_00001 r_factor 3.2 M_1SA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1SA_00001 S1 S 0 -2.480 0.251 5.747 1 M_1SA_00001 O1 O 0 -2.497 -0.597 4.600 2 M_1SA_00001 O2 O 0 -2.068 -0.249 7.023 3 M_1SA_00001 N1 N 0 -3.899 0.904 5.894 4 M_1SA_00001 N2 N 0 -1.199 2.073 4.246 5 M_1SA_00001 N3 N 0 -0.218 3.035 4.208 6 M_1SA_00001 S2 S 0 -0.199 2.095 6.600 7 M_1SA_00001 C1 C 0 -1.300 1.520 5.399 8 M_1SA_00001 C2 C 0 0.406 3.152 5.362 9 M_1SA_00001 N4 N 0 1.435 3.977 5.558 10 M_1SA_00001 HN11 H 0 -4.290 0.980 5.188 11 M_1SA_00001 HN12 H 0 -4.035 1.338 6.624 12 M_1SA_00001 HN41 H 0 1.712 4.446 4.922 13 M_1SA_00001 HN42 H 0 1.817 3.972 6.275 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1SA_00001 S1 O1 DOUB 1 M_1SA_00001 S1 O2 DOUB 2 M_1SA_00001 S1 N1 SING 3 M_1SA_00001 S1 C1 SING 4 M_1SA_00001 N1 HN11 SING 5 M_1SA_00001 N1 HN12 SING 6 M_1SA_00001 N2 N3 SING 7 M_1SA_00001 N2 C1 DOUB 8 M_1SA_00001 N3 C2 DOUB 9 M_1SA_00001 S2 C1 SING 10 M_1SA_00001 S2 C2 SING 11 M_1SA_00001 C2 N4 SING 12 M_1SA_00001 N4 HN41 SING 13 M_1SA_00001 N4 HN42 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1SA_00001 SMILES 'c1(nnc(s1)S(=O)(=O)N)N' M_1SA_00001 SMILES_CANONICAL 'c1(nnc(s1)S(=O)(=O)N)N' M_1SA_00001 InChI 'InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)' M_1SA_00001 InChIKey VGMVBPQOACUDRU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1SA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1V1_00001 # _pdbx_chem_comp_model.id M_1V1_00001 _pdbx_chem_comp_model.comp_id 1V1 # _pdbx_chem_comp_model_reference.model_id M_1V1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OCERIZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1V1_00001 experiment_temperature 293.0 M_1V1_00001 publication_doi 10.1107/S1600536811043832 M_1V1_00001 r_factor 4.92 M_1V1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1V1_00001 CAB C 0 11.530 5.816 5.097 1 M_1V1_00001 CAD C 0 12.656 6.380 5.796 2 M_1V1_00001 OAH O 0 12.654 6.617 7.002 3 M_1V1_00001 CAE C 0 13.811 6.655 4.941 4 M_1V1_00001 CAO C 0 14.991 7.227 5.428 5 M_1V1_00001 CAQ C 0 16.053 7.452 4.607 6 M_1V1_00001 CAR C 0 15.967 7.124 3.260 7 M_1V1_00001 CAP C 0 14.827 6.563 2.749 8 M_1V1_00001 CAF C 0 13.761 6.331 3.594 9 M_1V1_00001 OAC O 0 12.650 5.761 3.021 10 M_1V1_00001 CAA C 0 11.558 5.527 3.795 11 M_1V1_00001 CAG C 0 10.451 4.952 3.014 12 M_1V1_00001 CAI C 0 9.335 4.421 3.655 13 M_1V1_00001 CAM C 0 8.286 3.910 2.924 14 M_1V1_00001 CAK C 0 8.344 3.930 1.553 15 M_1V1_00001 CL1 CL 0 7.015 3.312 0.628 16 M_1V1_00001 CAL C 0 9.439 4.436 0.897 17 M_1V1_00001 CAJ C 0 10.489 4.937 1.627 18 M_1V1_00001 H1 H 0 10.750 5.646 5.575 19 M_1V1_00001 H2 H 0 15.050 7.458 6.326 20 M_1V1_00001 H3 H 0 16.835 7.824 4.946 21 M_1V1_00001 H4 H 0 16.691 7.287 2.700 22 M_1V1_00001 H5 H 0 14.773 6.343 1.847 23 M_1V1_00001 H6 H 0 9.299 4.411 4.583 24 M_1V1_00001 H7 H 0 7.543 3.554 3.358 25 M_1V1_00001 H8 H 0 9.470 4.438 -0.032 26 M_1V1_00001 H9 H 0 11.236 5.272 1.186 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1V1_00001 CL1 CAK SING 1 M_1V1_00001 CAK CAM DOUB 2 M_1V1_00001 CAK CAL SING 3 M_1V1_00001 CAM CAI SING 4 M_1V1_00001 CAL CAJ DOUB 5 M_1V1_00001 CAI CAG DOUB 6 M_1V1_00001 CAJ CAG SING 7 M_1V1_00001 CAG CAA SING 8 M_1V1_00001 CAA OAC SING 9 M_1V1_00001 CAA CAB DOUB 10 M_1V1_00001 OAC CAF SING 11 M_1V1_00001 CAB CAD SING 12 M_1V1_00001 CAF CAP DOUB 13 M_1V1_00001 CAF CAE SING 14 M_1V1_00001 CAP CAR SING 15 M_1V1_00001 CAD CAE SING 16 M_1V1_00001 CAD OAH DOUB 17 M_1V1_00001 CAE CAO DOUB 18 M_1V1_00001 CAR CAQ DOUB 19 M_1V1_00001 CAO CAQ SING 20 M_1V1_00001 CAB H1 SING 21 M_1V1_00001 CAO H2 SING 22 M_1V1_00001 CAQ H3 SING 23 M_1V1_00001 CAR H4 SING 24 M_1V1_00001 CAP H5 SING 25 M_1V1_00001 CAI H6 SING 26 M_1V1_00001 CAM H7 SING 27 M_1V1_00001 CAL H8 SING 28 M_1V1_00001 CAJ H9 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1V1_00001 SMILES 'c1ccc2c(c1)c(=O)cc(o2)c3ccc(cc3)Cl' M_1V1_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(=O)cc(o2)c3ccc(cc3)Cl' M_1V1_00001 InChI 'InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H' M_1V1_00001 InChIKey BUEVXCMRYKDSMY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1V1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1WE_00001 # _pdbx_chem_comp_model.id M_1WE_00001 _pdbx_chem_comp_model.comp_id 1WE # _pdbx_chem_comp_model_reference.model_id M_1WE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FANJAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1WE_00001 experiment_temperature 123.0 M_1WE_00001 publication_doi 10.1021/ol048921s M_1WE_00001 r_factor 7.37 M_1WE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1WE_00001 N N 0 6.952 3.994 11.132 1 M_1WE_00001 CA C 0 8.379 4.089 11.509 2 M_1WE_00001 C C 0 8.781 3.375 12.616 3 M_1WE_00001 CB C 0 9.342 3.868 10.327 4 M_1WE_00001 CG C 0 9.173 4.805 9.195 5 M_1WE_00001 CD1 C 0 8.383 4.518 8.111 6 M_1WE_00001 CD2 C 0 9.821 6.129 9.147 7 M_1WE_00001 CE1 C 0 8.227 5.418 7.077 8 M_1WE_00001 CE2 C 0 9.612 6.981 8.068 9 M_1WE_00001 CZ C 0 8.842 6.612 7.087 10 M_1WE_00001 H1 H 0 6.716 4.687 10.485 11 M_1WE_00001 H2 H 0 6.804 3.250 10.708 12 M_1WE_00001 H4 H 0 8.509 5.047 11.766 13 M_1WE_00001 H5 H 0 8.190 3.582 13.370 14 M_1WE_00001 H6 H 0 8.735 2.416 12.419 15 M_1WE_00001 H7 H 0 9.702 3.618 12.847 16 M_1WE_00001 H8 H 0 9.220 2.945 9.992 17 M_1WE_00001 H9 H 0 10.271 3.944 10.660 18 M_1WE_00001 H10 H 0 7.933 3.682 8.073 19 M_1WE_00001 H11 H 0 10.387 6.403 9.858 20 M_1WE_00001 H12 H 0 7.673 5.188 6.340 21 M_1WE_00001 H13 H 0 10.031 7.833 8.047 22 M_1WE_00001 H14 H 0 8.710 7.204 6.357 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1WE_00001 C CA SING 1 M_1WE_00001 CA N SING 2 M_1WE_00001 CA CB SING 3 M_1WE_00001 CD1 CE1 DOUB 4 M_1WE_00001 CD1 CG SING 5 M_1WE_00001 CE1 CZ SING 6 M_1WE_00001 CB CG SING 7 M_1WE_00001 CG CD2 DOUB 8 M_1WE_00001 CZ CE2 DOUB 9 M_1WE_00001 CD2 CE2 SING 10 M_1WE_00001 N H1 SING 11 M_1WE_00001 N H2 SING 12 M_1WE_00001 CA H4 SING 13 M_1WE_00001 C H5 SING 14 M_1WE_00001 C H6 SING 15 M_1WE_00001 C H7 SING 16 M_1WE_00001 CB H8 SING 17 M_1WE_00001 CB H9 SING 18 M_1WE_00001 CD1 H10 SING 19 M_1WE_00001 CD2 H11 SING 20 M_1WE_00001 CE1 H12 SING 21 M_1WE_00001 CE2 H13 SING 22 M_1WE_00001 CZ H14 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1WE_00001 SMILES 'CC(Cc1ccccc1)N' M_1WE_00001 SMILES_CANONICAL 'C[C@@H](Cc1ccccc1)N' M_1WE_00001 InChI 'InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1' M_1WE_00001 InChIKey KWTSXDURSIMDCE-QMMMGPOBSA-N # _pdbx_chem_comp_model_audit.model_id M_1WE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1WG_00001 # _pdbx_chem_comp_model.id M_1WG_00001 _pdbx_chem_comp_model.comp_id 1WG # _pdbx_chem_comp_model_reference.model_id M_1WG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QOGMII # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1WG_00001 experiment_temperature 110.0 M_1WG_00001 publication_doi 10.1107/S0108270101003353 M_1WG_00001 r_factor 3.1 M_1WG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1WG_00001 O01 O 0 7.139 -2.105 5.065 1 M_1WG_00001 C02 C 0 6.486 -1.136 5.475 2 M_1WG_00001 C03 C 0 6.042 -0.102 4.483 3 M_1WG_00001 O04 O 0 6.430 -0.378 3.242 4 M_1WG_00001 C05 C 0 5.314 0.971 4.873 5 M_1WG_00001 C06 C 0 4.962 1.136 6.262 6 M_1WG_00001 O07 O 0 4.308 2.105 6.672 7 M_1WG_00001 C08 C 0 5.406 0.102 7.255 8 M_1WG_00001 O09 O 0 5.017 0.378 8.495 9 M_1WG_00001 C10 C 0 6.133 -0.971 6.864 10 M_1WG_00001 H1 H 0 6.192 0.243 2.729 11 M_1WG_00001 H2 H 0 5.037 1.615 4.233 12 M_1WG_00001 H3 H 0 5.256 -0.243 9.009 13 M_1WG_00001 H4 H 0 6.411 -1.615 7.505 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1WG_00001 O01 C02 DOUB 1 M_1WG_00001 O04 C03 SING 2 M_1WG_00001 C02 C03 SING 3 M_1WG_00001 C02 C10 SING 4 M_1WG_00001 C03 C05 DOUB 5 M_1WG_00001 C10 C08 DOUB 6 M_1WG_00001 C05 C06 SING 7 M_1WG_00001 C08 C06 SING 8 M_1WG_00001 C08 O09 SING 9 M_1WG_00001 C06 O07 DOUB 10 M_1WG_00001 O04 H1 SING 11 M_1WG_00001 C05 H2 SING 12 M_1WG_00001 O09 H3 SING 13 M_1WG_00001 C10 H4 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1WG_00001 SMILES 'C1=C(C(=O)C=C(C1=O)O)O' M_1WG_00001 SMILES_CANONICAL 'C1=C(C(=O)C=C(C1=O)O)O' M_1WG_00001 InChI 'InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H' M_1WG_00001 InChIKey QFSYADJLNBHAKO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1WG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1Y6_00001 # _pdbx_chem_comp_model.id M_1Y6_00001 _pdbx_chem_comp_model.comp_id 1Y6 # _pdbx_chem_comp_model_reference.model_id M_1Y6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PFBZAD15 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1Y6_00001 experiment_temperature 100.0 M_1Y6_00001 publication_doi 10.1021/jp2039866 M_1Y6_00001 r_factor 2.5 M_1Y6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1Y6_00001 CBH C 0 -0.926 4.253 25.145 1 M_1Y6_00001 OAF O 0 -1.538 3.194 24.968 2 M_1Y6_00001 CBJ C 0 -0.572 5.142 24.022 3 M_1Y6_00001 CAP C 0 -0.009 6.397 24.269 4 M_1Y6_00001 CAN C 0 0.308 7.241 23.210 5 M_1Y6_00001 CBI C 0 0.056 6.791 21.924 6 M_1Y6_00001 FAM F 0 0.371 7.606 20.890 7 M_1Y6_00001 CAO C 0 -0.499 5.553 21.641 8 M_1Y6_00001 CAQ C 0 -0.819 4.723 22.710 9 M_1Y6_00001 H26 H 0 0.184 6.728 25.275 10 M_1Y6_00001 H27 H 0 0.742 8.207 23.402 11 M_1Y6_00001 H28 H 0 -0.652 5.288 20.609 12 M_1Y6_00001 H29 H 0 -1.235 3.750 22.510 13 M_1Y6_00001 OXT O 0 -0.550 4.669 26.329 14 M_1Y6_00001 HXT H 0 -0.779 4.003 26.992 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1Y6_00001 OAF CBH DOUB 1 M_1Y6_00001 CBH CBJ SING 2 M_1Y6_00001 CBJ CAP DOUB 3 M_1Y6_00001 CBJ CAQ SING 4 M_1Y6_00001 CAP CAN SING 5 M_1Y6_00001 CAQ CAO DOUB 6 M_1Y6_00001 CAN CBI DOUB 7 M_1Y6_00001 CAO CBI SING 8 M_1Y6_00001 CBI FAM SING 9 M_1Y6_00001 CAP H26 SING 10 M_1Y6_00001 CAN H27 SING 11 M_1Y6_00001 CAO H28 SING 12 M_1Y6_00001 CAQ H29 SING 13 M_1Y6_00001 CBH OXT SING 14 M_1Y6_00001 OXT HXT SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1Y6_00001 SMILES 'c1cc(ccc1C(=O)O)F' M_1Y6_00001 SMILES_CANONICAL 'c1cc(ccc1C(=O)O)F' M_1Y6_00001 InChI 'InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)' M_1Y6_00001 InChIKey BBYDXOIZLAWGSL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1Y6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1YE_00001 # _pdbx_chem_comp_model.id M_1YE_00001 _pdbx_chem_comp_model.comp_id 1YE # _pdbx_chem_comp_model_reference.model_id M_1YE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUTMOV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1YE_00001 experiment_temperature 163.0 M_1YE_00001 publication_doi 10.1107/S1600536810028394 M_1YE_00001 r_factor 4.01 M_1YE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1YE_00001 OAD O 0 3.317 3.429 4.278 1 M_1YE_00001 CAQ C 0 3.189 4.285 5.152 2 M_1YE_00001 CAS C 0 3.051 5.716 4.849 3 M_1YE_00001 CAJ C 0 3.075 6.181 3.534 4 M_1YE_00001 CAH C 0 2.952 7.522 3.272 5 M_1YE_00001 CAN C 0 2.795 8.456 4.306 6 M_1YE_00001 CAA C 0 2.675 9.920 3.975 7 M_1YE_00001 CAO C 0 2.765 8.024 5.630 8 M_1YE_00001 CAB C 0 2.608 8.978 6.783 9 M_1YE_00001 CAT C 0 2.896 6.648 5.871 10 M_1YE_00001 OAL O 0 2.870 6.279 7.195 11 M_1YE_00001 CAU C 0 2.994 4.956 7.527 12 M_1YE_00001 CAR C 0 3.160 3.954 6.582 13 M_1YE_00001 CAI C 0 3.291 2.629 7.024 14 M_1YE_00001 CAF C 0 3.243 2.340 8.362 15 M_1YE_00001 CAG C 0 3.073 3.366 9.292 16 M_1YE_00001 CAP C 0 2.950 4.686 8.901 17 M_1YE_00001 CAK C 0 2.764 5.812 9.879 18 M_1YE_00001 CAM C 0 3.898 6.802 9.879 19 M_1YE_00001 OAE O 0 3.557 7.992 10.311 20 M_1YE_00001 OAC O 0 5.035 6.519 9.532 21 M_1YE_00001 H1 H 0 3.177 5.567 2.816 22 M_1YE_00001 H2 H 0 2.974 7.824 2.372 23 M_1YE_00001 H3 H 0 3.427 10.407 4.373 24 M_1YE_00001 H4 H 0 2.687 10.037 3.003 25 M_1YE_00001 H5 H 0 1.833 10.268 4.336 26 M_1YE_00001 H6 H 0 3.350 9.617 6.782 27 M_1YE_00001 H7 H 0 1.760 9.461 6.694 28 M_1YE_00001 H8 H 0 2.611 8.476 7.625 29 M_1YE_00001 H9 H 0 3.415 1.929 6.392 30 M_1YE_00001 H10 H 0 3.326 1.441 8.658 31 M_1YE_00001 H11 H 0 3.042 3.152 10.217 32 M_1YE_00001 H12 H 0 2.670 5.434 10.789 33 M_1YE_00001 H13 H 0 1.924 6.288 9.662 34 M_1YE_00001 H14 H 0 4.349 8.598 10.258 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1YE_00001 CAG CAF DOUB 1 M_1YE_00001 CAG CAP SING 2 M_1YE_00001 CAK CAM SING 3 M_1YE_00001 CAK CAP SING 4 M_1YE_00001 CAF CAI SING 5 M_1YE_00001 CAM OAC DOUB 6 M_1YE_00001 CAM OAE SING 7 M_1YE_00001 CAP CAU DOUB 8 M_1YE_00001 CAI CAR DOUB 9 M_1YE_00001 CAU CAR SING 10 M_1YE_00001 CAU OAL SING 11 M_1YE_00001 CAR CAQ SING 12 M_1YE_00001 OAL CAT SING 13 M_1YE_00001 CAQ OAD DOUB 14 M_1YE_00001 CAQ CAS SING 15 M_1YE_00001 CAT CAS DOUB 16 M_1YE_00001 CAT CAO SING 17 M_1YE_00001 CAB CAO SING 18 M_1YE_00001 CAS CAJ SING 19 M_1YE_00001 CAO CAN DOUB 20 M_1YE_00001 CAJ CAH DOUB 21 M_1YE_00001 CAN CAH SING 22 M_1YE_00001 CAN CAA SING 23 M_1YE_00001 CAJ H1 SING 24 M_1YE_00001 CAH H2 SING 25 M_1YE_00001 CAA H3 SING 26 M_1YE_00001 CAA H4 SING 27 M_1YE_00001 CAA H5 SING 28 M_1YE_00001 CAB H6 SING 29 M_1YE_00001 CAB H7 SING 30 M_1YE_00001 CAB H8 SING 31 M_1YE_00001 CAI H9 SING 32 M_1YE_00001 CAF H10 SING 33 M_1YE_00001 CAG H11 SING 34 M_1YE_00001 CAK H12 SING 35 M_1YE_00001 CAK H13 SING 36 M_1YE_00001 OAE H14 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1YE_00001 SMILES 'Cc1ccc2c(=O)c3cccc(c3oc2c1C)CC(=O)O' M_1YE_00001 SMILES_CANONICAL 'Cc1ccc2c(=O)c3cccc(c3oc2c1C)CC(=O)O' M_1YE_00001 InChI ;InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) ; M_1YE_00001 InChIKey XGOYIMQSIKSOBS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1YE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1YK_00001 # _pdbx_chem_comp_model.id M_1YK_00001 _pdbx_chem_comp_model.comp_id 1YK # _pdbx_chem_comp_model_reference.model_id M_1YK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BERRIZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1YK_00001 experiment_temperature 295.0 M_1YK_00001 publication_doi None M_1YK_00001 r_factor 7.4 M_1YK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1YK_00001 C26 C 0 13.202 6.582 24.190 1 M_1YK_00001 C14 C 0 12.516 5.577 25.122 2 M_1YK_00001 C15 C 0 13.410 4.272 25.236 3 M_1YK_00001 C16 C 0 14.569 4.579 26.167 4 M_1YK_00001 C17 C 0 14.022 4.901 27.572 5 M_1YK_00001 C18 C 0 13.135 6.253 27.526 6 M_1YK_00001 C13 C 0 12.007 6.034 26.509 7 M_1YK_00001 C12 C 0 11.099 7.268 26.258 8 M_1YK_00001 C11 C 0 10.101 6.987 25.170 9 M_1YK_00001 C10 C 0 10.219 5.932 24.264 10 M_1YK_00001 C9 C 0 9.301 5.691 23.208 11 M_1YK_00001 C8 C 0 8.290 6.528 23.048 12 M_1YK_00001 O6 O 0 8.117 7.583 23.952 13 M_1YK_00001 C7 C 0 8.908 7.895 25.091 14 M_1YK_00001 O7 O 0 8.662 8.771 25.787 15 M_1YK_00001 C1 C 0 7.215 6.458 22.036 16 M_1YK_00001 C6 C 0 6.475 7.587 21.785 17 M_1YK_00001 C5 C 0 5.450 7.554 20.813 18 M_1YK_00001 C4 C 0 5.167 6.302 20.155 19 M_1YK_00001 C3 C 0 5.985 5.195 20.466 20 M_1YK_00001 C2 C 0 7.048 5.292 21.357 21 M_1YK_00001 O3 O 0 5.670 4.051 19.758 22 M_1YK_00001 C27 C 0 6.372 2.833 20.021 23 M_1YK_00001 O4 O 0 4.216 6.262 19.234 24 M_1YK_00001 C28 C 0 2.937 5.801 19.732 25 M_1YK_00001 O5 O 0 4.597 8.556 20.474 26 M_1YK_00001 C29 C 0 4.739 9.801 21.122 27 M_1YK_00001 O8 O 0 11.290 5.114 24.306 28 M_1YK_00001 O9 O 0 11.089 4.981 26.957 29 M_1YK_00001 C19 C 0 12.558 6.366 28.985 30 M_1YK_00001 O1 O 0 11.363 6.494 29.177 31 M_1YK_00001 C20 C 0 13.660 6.343 29.990 32 M_1YK_00001 C21 C 0 14.826 5.767 29.840 33 M_1YK_00001 C22 C 0 15.270 5.084 28.605 34 M_1YK_00001 C24 C 0 15.630 3.628 29.164 35 M_1YK_00001 C23 C 0 16.510 5.709 27.937 36 M_1YK_00001 C25 C 0 13.945 7.502 27.276 37 M_1YK_00001 O2 O 0 13.171 3.863 28.083 38 M_1YK_00001 H1 H 0 12.709 7.386 23.795 39 M_1YK_00001 H2 H 0 13.490 6.126 23.390 40 M_1YK_00001 H3 H 0 13.959 6.962 24.580 41 M_1YK_00001 H4 H 0 12.926 3.494 25.289 42 M_1YK_00001 H5 H 0 13.733 3.818 24.428 43 M_1YK_00001 H6 H 0 15.035 5.303 25.820 44 M_1YK_00001 H7 H 0 15.183 3.818 26.200 45 M_1YK_00001 H8 H 0 10.730 7.511 27.010 46 M_1YK_00001 H9 H 0 11.719 8.098 26.099 47 M_1YK_00001 H10 H 0 9.497 4.866 22.656 48 M_1YK_00001 H11 H 0 7.014 8.172 21.618 49 M_1YK_00001 H12 H 0 7.483 4.442 21.643 50 M_1YK_00001 H13 H 0 6.242 2.558 20.859 51 M_1YK_00001 H14 H 0 5.981 2.046 19.517 52 M_1YK_00001 H15 H 0 7.275 2.770 19.973 53 M_1YK_00001 H16 H 0 2.170 5.939 19.137 54 M_1YK_00001 H17 H 0 2.674 6.089 20.580 55 M_1YK_00001 H18 H 0 2.917 4.779 19.846 56 M_1YK_00001 H19 H 0 4.349 10.481 20.757 57 M_1YK_00001 H20 H 0 4.549 9.707 21.947 58 M_1YK_00001 H21 H 0 5.738 10.044 21.087 59 M_1YK_00001 H22 H 0 11.051 4.878 27.871 60 M_1YK_00001 H23 H 0 13.499 6.501 30.681 61 M_1YK_00001 H24 H 0 15.261 5.328 30.478 62 M_1YK_00001 H25 H 0 16.476 3.818 30.022 63 M_1YK_00001 H26 H 0 15.930 3.082 28.200 64 M_1YK_00001 H27 H 0 14.853 3.157 28.250 65 M_1YK_00001 H28 H 0 16.346 6.588 27.668 66 M_1YK_00001 H29 H 0 17.284 5.714 28.529 67 M_1YK_00001 H30 H 0 16.841 5.303 27.213 68 M_1YK_00001 H31 H 0 13.577 8.085 27.288 69 M_1YK_00001 H32 H 0 14.714 7.611 28.073 70 M_1YK_00001 H33 H 0 14.402 7.411 26.377 71 M_1YK_00001 H34 H 0 13.412 3.519 28.731 72 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1YK_00001 C27 O3 SING 1 M_1YK_00001 O3 C3 SING 2 M_1YK_00001 C28 O4 SING 3 M_1YK_00001 C3 C2 DOUB 4 M_1YK_00001 C3 C4 SING 5 M_1YK_00001 O4 C4 SING 6 M_1YK_00001 C2 C1 SING 7 M_1YK_00001 O7 C7 DOUB 8 M_1YK_00001 C4 C5 DOUB 9 M_1YK_00001 O6 C7 SING 10 M_1YK_00001 O6 C8 SING 11 M_1YK_00001 C7 C11 SING 12 M_1YK_00001 C1 C8 SING 13 M_1YK_00001 C1 C6 DOUB 14 M_1YK_00001 C5 C6 SING 15 M_1YK_00001 C5 O5 SING 16 M_1YK_00001 C8 C9 DOUB 17 M_1YK_00001 O5 C29 SING 18 M_1YK_00001 C11 C12 SING 19 M_1YK_00001 C11 C10 DOUB 20 M_1YK_00001 C12 C13 SING 21 M_1YK_00001 C9 C10 SING 22 M_1YK_00001 O1 C19 DOUB 23 M_1YK_00001 C10 O8 SING 24 M_1YK_00001 C25 C18 SING 25 M_1YK_00001 C19 C18 SING 26 M_1YK_00001 C19 C20 SING 27 M_1YK_00001 C13 O9 SING 28 M_1YK_00001 C13 C18 SING 29 M_1YK_00001 C13 C14 SING 30 M_1YK_00001 C26 C14 SING 31 M_1YK_00001 C18 C17 SING 32 M_1YK_00001 C20 C21 DOUB 33 M_1YK_00001 O8 C14 SING 34 M_1YK_00001 C14 C15 SING 35 M_1YK_00001 C21 C22 SING 36 M_1YK_00001 C17 O2 SING 37 M_1YK_00001 C17 C22 SING 38 M_1YK_00001 C17 C16 SING 39 M_1YK_00001 C15 C16 SING 40 M_1YK_00001 C22 C23 SING 41 M_1YK_00001 C22 C24 SING 42 M_1YK_00001 C26 H1 SING 43 M_1YK_00001 C26 H2 SING 44 M_1YK_00001 C26 H3 SING 45 M_1YK_00001 C15 H4 SING 46 M_1YK_00001 C15 H5 SING 47 M_1YK_00001 C16 H6 SING 48 M_1YK_00001 C16 H7 SING 49 M_1YK_00001 C12 H8 SING 50 M_1YK_00001 C12 H9 SING 51 M_1YK_00001 C9 H10 SING 52 M_1YK_00001 C6 H11 SING 53 M_1YK_00001 C2 H12 SING 54 M_1YK_00001 C27 H13 SING 55 M_1YK_00001 C27 H14 SING 56 M_1YK_00001 C27 H15 SING 57 M_1YK_00001 C28 H16 SING 58 M_1YK_00001 C28 H17 SING 59 M_1YK_00001 C28 H18 SING 60 M_1YK_00001 C29 H19 SING 61 M_1YK_00001 C29 H20 SING 62 M_1YK_00001 C29 H21 SING 63 M_1YK_00001 O9 H22 SING 64 M_1YK_00001 C20 H23 SING 65 M_1YK_00001 C21 H24 SING 66 M_1YK_00001 C24 H25 SING 67 M_1YK_00001 C24 H26 SING 68 M_1YK_00001 C24 H27 SING 69 M_1YK_00001 C23 H28 SING 70 M_1YK_00001 C23 H29 SING 71 M_1YK_00001 C23 H30 SING 72 M_1YK_00001 C25 H31 SING 73 M_1YK_00001 C25 H32 SING 74 M_1YK_00001 C25 H33 SING 75 M_1YK_00001 O2 H34 SING 76 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1YK_00001 SMILES 'CC1(C=CC(=O)C2(C1(CCC3(C2(Cc4c(cc(oc4=O)c5cc(c(c(c5)OC)OC)OC)O3)O)C)O)C)C' M_1YK_00001 SMILES_CANONICAL ;C[C@@]12CC[C@@]3([C@@]([C@]1(Cc4c(cc(oc4=O)c5cc(c(c(c5)OC)OC)OC)O2)O)(C(=O)C=CC3(C)C)C)O ; M_1YK_00001 InChI ;InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1 ; M_1YK_00001 InChIKey PBXNNDFKPQPJBB-VJLHXPKFSA-N # _pdbx_chem_comp_model_audit.model_id M_1YK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1YN_00001 # _pdbx_chem_comp_model.id M_1YN_00001 _pdbx_chem_comp_model.comp_id 1YN # _pdbx_chem_comp_model_reference.model_id M_1YN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code REWTUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1YN_00001 experiment_temperature 273.0 M_1YN_00001 publication_doi 10.1021/cg3015282 M_1YN_00001 r_factor 5.79 M_1YN_00001 all_atoms_have_sites Y M_1YN_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1YN_00001 C12 C 0 5.914 2.961 3.648 1 M_1YN_00001 C11 C 0 6.621 4.019 4.167 2 M_1YN_00001 C01 C 0 11.917 1.783 3.141 3 M_1YN_00001 C02 C 0 12.273 2.636 4.123 4 M_1YN_00001 C03 C 0 11.256 2.680 5.191 5 M_1YN_00001 C04 C 0 11.812 3.445 6.487 6 M_1YN_00001 N05 N 0 10.068 3.378 4.729 7 M_1YN_00001 C06 C 0 8.782 2.896 4.727 8 M_1YN_00001 O07 O 0 8.356 1.823 5.148 9 M_1YN_00001 N08 N 0 8.048 3.952 4.214 10 M_1YN_00001 C09 C 0 8.954 4.985 3.991 11 M_1YN_00001 N10 N 0 10.169 4.656 4.233 12 M_1YN_00001 C13 C 0 4.528 3.020 3.598 13 M_1YN_00001 C14 C 0 3.849 4.136 4.074 14 M_1YN_00001 C15 C 0 4.600 5.189 4.602 15 M_1YN_00001 C16 C 0 5.975 5.144 4.651 16 M_1YN_00001 N17 N 0 2.441 4.241 4.068 17 M_1YN_00001 C18 C 0 1.708 2.989 3.968 18 M_1YN_00001 C19 C 0 0.238 3.232 4.205 19 M_1YN_00001 N20 N 0 -0.308 4.169 3.228 20 M_1YN_00001 C21 C 0 0.465 5.403 3.165 21 M_1YN_00001 C22 C 0 1.952 5.149 3.016 22 M_1YN_00001 C23 C 0 -1.718 4.323 3.243 23 M_1YN_00001 C24 C 0 -2.552 3.337 3.783 24 M_1YN_00001 C25 C 0 -3.922 3.449 3.774 25 M_1YN_00001 C26 C 0 -4.527 4.568 3.220 26 M_1YN_00001 C27 C 0 -3.736 5.544 2.674 27 M_1YN_00001 C28 C 0 -2.355 5.425 2.682 28 M_1YN_00001 O29 O 0 -5.910 4.584 3.287 29 M_1YN_00001 C30 C 0 -6.547 5.798 2.928 30 M_1YN_00001 C31 C 0 -8.037 5.618 3.091 31 M_1YN_00001 C32 C 0 -8.787 6.847 2.636 32 M_1YN_00001 O33 O 0 -8.971 6.589 1.236 33 M_1YN_00001 C34 C 0 -9.268 5.210 1.161 34 M_1YN_00001 O35 O 0 -8.531 4.585 2.203 35 M_1YN_00001 C36 C 0 -8.809 4.615 -0.168 36 M_1YN_00001 N37 N 0 -7.370 4.629 -0.341 37 M_1YN_00001 C38 C 0 -6.517 3.657 -0.030 38 M_1YN_00001 N39 N 0 -5.286 4.033 -0.265 39 M_1YN_00001 C40 C 0 -5.446 5.279 -0.736 40 M_1YN_00001 N41 N 0 -6.701 5.701 -0.798 41 M_1YN_00001 C42 C 0 -10.769 4.927 1.330 42 M_1YN_00001 C43 C 0 -11.750 5.552 0.566 43 M_1YN_00001 C44 C 0 -13.092 5.166 0.683 44 M_1YN_00001 C45 C 0 -13.441 4.202 1.584 45 M_1YN_00001 C46 C 0 -12.509 3.607 2.382 46 M_1YN_00001 C47 C 0 -11.184 3.970 2.233 47 M_1YN_00001 CL8 CL 0 -15.113 3.757 1.721 48 M_1YN_00001 CL9 CL 0 -11.385 6.799 -0.583 49 M_1YN_00001 H1 H 0 6.362 2.210 3.333 50 M_1YN_00001 H2 H 0 12.601 1.766 2.467 51 M_1YN_00001 H3 H 0 11.090 2.070 2.752 52 M_1YN_00001 H4 H 0 11.809 0.901 3.508 53 M_1YN_00001 H5 H 0 12.387 3.524 3.750 54 M_1YN_00001 H6 H 0 13.122 2.357 4.499 55 M_1YN_00001 H7 H 0 11.011 1.765 5.440 56 M_1YN_00001 H8 H 0 12.035 4.348 6.255 57 M_1YN_00001 H9 H 0 11.136 3.447 7.170 58 M_1YN_00001 H10 H 0 12.596 2.993 6.813 59 M_1YN_00001 H11 H 0 8.701 5.829 3.693 60 M_1YN_00001 H12 H 0 4.048 2.307 3.241 61 M_1YN_00001 H13 H 0 4.159 5.940 4.929 62 M_1YN_00001 H14 H 0 6.459 5.856 5.004 63 M_1YN_00001 H15 H 0 2.044 2.360 4.625 64 M_1YN_00001 H16 H 0 1.837 2.604 3.086 65 M_1YN_00001 H17 H 0 -0.241 2.391 4.146 66 M_1YN_00001 H18 H 0 0.111 3.588 5.097 67 M_1YN_00001 H19 H 0 0.158 5.933 2.414 68 M_1YN_00001 H20 H 0 0.311 5.916 3.974 69 M_1YN_00001 H21 H 0 2.431 5.992 3.069 70 M_1YN_00001 H22 H 0 2.126 4.758 2.145 71 M_1YN_00001 H23 H 0 -2.165 2.580 4.161 72 M_1YN_00001 H24 H 0 -4.447 2.773 4.142 73 M_1YN_00001 H25 H 0 -4.131 6.296 2.294 74 M_1YN_00001 H26 H 0 -1.840 6.100 2.303 75 M_1YN_00001 H27 H 0 -6.338 6.023 2.007 76 M_1YN_00001 H28 H 0 -6.233 6.518 3.497 77 M_1YN_00001 H29 H 0 -8.259 5.405 4.023 78 M_1YN_00001 H30 H 0 -9.637 6.931 3.095 79 M_1YN_00001 H31 H 0 -8.266 7.652 2.780 80 M_1YN_00001 H32 H 0 -9.124 3.699 -0.228 81 M_1YN_00001 H33 H 0 -9.217 5.115 -0.892 82 M_1YN_00001 H34 H 0 -6.760 2.826 0.309 83 M_1YN_00001 H35 H 0 -4.727 5.808 -1.000 84 M_1YN_00001 H36 H 0 -13.739 5.564 0.149 85 M_1YN_00001 H37 H 0 -12.759 2.970 3.010 86 M_1YN_00001 H38 H 0 -10.546 3.553 2.765 87 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1YN_00001 CL8 C45 SING 1 M_1YN_00001 C45 C44 DOUB 2 M_1YN_00001 C45 C46 SING 3 M_1YN_00001 C44 C43 SING 4 M_1YN_00001 C46 C47 DOUB 5 M_1YN_00001 C43 CL9 SING 6 M_1YN_00001 C43 C42 DOUB 7 M_1YN_00001 C47 C42 SING 8 M_1YN_00001 C42 C34 SING 9 M_1YN_00001 O33 C32 SING 10 M_1YN_00001 O33 C34 SING 11 M_1YN_00001 C32 C31 SING 12 M_1YN_00001 C34 O35 SING 13 M_1YN_00001 C34 C36 SING 14 M_1YN_00001 C31 O35 SING 15 M_1YN_00001 C31 C30 SING 16 M_1YN_00001 C36 N37 SING 17 M_1YN_00001 O29 C30 SING 18 M_1YN_00001 O29 C26 SING 19 M_1YN_00001 N37 N41 SING 20 M_1YN_00001 N37 C38 SING 21 M_1YN_00001 N41 C40 DOUB 22 M_1YN_00001 C25 C26 DOUB 23 M_1YN_00001 C25 C24 SING 24 M_1YN_00001 C26 C27 SING 25 M_1YN_00001 C40 N39 SING 26 M_1YN_00001 C01 C02 SING 27 M_1YN_00001 C38 N39 DOUB 28 M_1YN_00001 C24 C23 DOUB 29 M_1YN_00001 C27 C28 DOUB 30 M_1YN_00001 C23 C28 SING 31 M_1YN_00001 C23 N20 SING 32 M_1YN_00001 C02 C03 SING 33 M_1YN_00001 N20 C19 SING 34 M_1YN_00001 N20 C21 SING 35 M_1YN_00001 C18 C19 SING 36 M_1YN_00001 C18 N17 SING 37 M_1YN_00001 C12 C13 DOUB 38 M_1YN_00001 C12 C11 SING 39 M_1YN_00001 C13 C14 SING 40 M_1YN_00001 C22 C21 SING 41 M_1YN_00001 C22 N17 SING 42 M_1YN_00001 N10 C09 DOUB 43 M_1YN_00001 N10 N05 SING 44 M_1YN_00001 C09 N08 SING 45 M_1YN_00001 C03 N05 SING 46 M_1YN_00001 C03 C04 SING 47 M_1YN_00001 N05 C06 SING 48 M_1YN_00001 C11 N08 SING 49 M_1YN_00001 C11 C16 DOUB 50 M_1YN_00001 O07 C06 DOUB 51 M_1YN_00001 C14 N17 SING 52 M_1YN_00001 C14 C15 DOUB 53 M_1YN_00001 N08 C06 SING 54 M_1YN_00001 C16 C15 SING 55 M_1YN_00001 C12 H1 SING 56 M_1YN_00001 C01 H2 SING 57 M_1YN_00001 C01 H3 SING 58 M_1YN_00001 C01 H4 SING 59 M_1YN_00001 C02 H5 SING 60 M_1YN_00001 C02 H6 SING 61 M_1YN_00001 C03 H7 SING 62 M_1YN_00001 C04 H8 SING 63 M_1YN_00001 C04 H9 SING 64 M_1YN_00001 C04 H10 SING 65 M_1YN_00001 C09 H11 SING 66 M_1YN_00001 C13 H12 SING 67 M_1YN_00001 C15 H13 SING 68 M_1YN_00001 C16 H14 SING 69 M_1YN_00001 C18 H15 SING 70 M_1YN_00001 C18 H16 SING 71 M_1YN_00001 C19 H17 SING 72 M_1YN_00001 C19 H18 SING 73 M_1YN_00001 C21 H19 SING 74 M_1YN_00001 C21 H20 SING 75 M_1YN_00001 C22 H21 SING 76 M_1YN_00001 C22 H22 SING 77 M_1YN_00001 C24 H23 SING 78 M_1YN_00001 C25 H24 SING 79 M_1YN_00001 C27 H25 SING 80 M_1YN_00001 C28 H26 SING 81 M_1YN_00001 C30 H27 SING 82 M_1YN_00001 C30 H28 SING 83 M_1YN_00001 C31 H29 SING 84 M_1YN_00001 C32 H30 SING 85 M_1YN_00001 C32 H31 SING 86 M_1YN_00001 C36 H32 SING 87 M_1YN_00001 C36 H33 SING 88 M_1YN_00001 C38 H34 SING 89 M_1YN_00001 C40 H35 SING 90 M_1YN_00001 C44 H36 SING 91 M_1YN_00001 C46 H37 SING 92 M_1YN_00001 C47 H38 SING 93 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1YN_00001 SMILES ;CCC(C)n1c(=O)n(cn1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5COC(O5)(Cn6cncn6)c7ccc(cc7Cl)Cl ; M_1YN_00001 SMILES_CANONICAL ;CC[C@@H](C)n1c(=O)n(cn1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl ; M_1YN_00001 InChI ;InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m1/s1 ; M_1YN_00001 InChIKey VHVPQPYKVGDNFY-DFMJLFEVSA-N # _pdbx_chem_comp_model_audit.model_id M_1YN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1ZT_00001 # _pdbx_chem_comp_model.id M_1ZT_00001 _pdbx_chem_comp_model.comp_id 1ZT # _pdbx_chem_comp_model_reference.model_id M_1ZT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NALCYS02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1ZT_00001 experiment_temperature 16.0 M_1ZT_00001 publication_doi 10.1107/S0567740881006638 M_1ZT_00001 r_factor 2.4 M_1ZT_00001 all_atoms_have_sites Y M_1ZT_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1ZT_00001 C C 0 2.643 1.024 2.799 1 M_1ZT_00001 O O 0 1.847 1.012 3.760 2 M_1ZT_00001 CH3 C 0 3.688 2.086 2.649 3 M_1ZT_00001 N N 0 2.618 0.051 1.883 4 M_1ZT_00001 CA C 0 1.673 -1.047 1.992 5 M_1ZT_00001 C1 C 0 2.054 -2.224 1.105 6 M_1ZT_00001 O1 O 0 1.378 -3.232 1.109 7 M_1ZT_00001 CB C 0 0.235 -0.618 1.683 8 M_1ZT_00001 SG S 0 0.000 0.000 0.000 9 M_1ZT_00001 OXT O 0 3.139 -2.051 0.383 10 M_1ZT_00001 H1 H 0 3.247 3.059 2.852 11 M_1ZT_00001 H2 H 0 4.155 2.090 1.670 12 M_1ZT_00001 H3 H 0 4.455 1.928 3.408 13 M_1ZT_00001 H H 0 3.248 0.090 1.094 14 M_1ZT_00001 HA H 0 1.684 -1.416 3.028 15 M_1ZT_00001 HB2 H 0 -0.420 -1.486 1.785 16 M_1ZT_00001 HB3 H 0 -0.067 0.148 2.394 17 M_1ZT_00001 HG H 0 0.637 1.165 0.167 18 M_1ZT_00001 HXT H 0 3.346 -2.907 -0.163 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1ZT_00001 C O DOUB 1 M_1ZT_00001 C CH3 SING 2 M_1ZT_00001 CH3 H1 SING 3 M_1ZT_00001 CH3 H2 SING 4 M_1ZT_00001 CH3 H3 SING 5 M_1ZT_00001 N CA SING 6 M_1ZT_00001 N H SING 7 M_1ZT_00001 CA C1 SING 8 M_1ZT_00001 CA CB SING 9 M_1ZT_00001 CA HA SING 10 M_1ZT_00001 C1 O1 DOUB 11 M_1ZT_00001 C1 OXT SING 12 M_1ZT_00001 CB SG SING 13 M_1ZT_00001 CB HB2 SING 14 M_1ZT_00001 CB HB3 SING 15 M_1ZT_00001 SG HG SING 16 M_1ZT_00001 OXT HXT SING 17 M_1ZT_00001 C N SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1ZT_00001 SMILES 'CC(=O)NC(CS)C(=O)O' M_1ZT_00001 SMILES_CANONICAL 'CC(=O)N[C@@H](CS)C(=O)O' M_1ZT_00001 InChI 'InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1' M_1ZT_00001 InChIKey PWKSKIMOESPYIA-BYPYZUCNSA-N # _pdbx_chem_comp_model_audit.model_id M_1ZT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_211_00001 # _pdbx_chem_comp_model.id M_211_00001 _pdbx_chem_comp_model.comp_id 211 # _pdbx_chem_comp_model_reference.model_id M_211_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ETOBAA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_211_00001 experiment_temperature 295.0 M_211_00001 publication_doi 10.1107/S0567740874002226 M_211_00001 r_factor 3.1 M_211_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_211_00001 O1 O 0 4.657 2.298 2.850 1 M_211_00001 O2 O 0 0.471 2.971 1.235 2 M_211_00001 C1 C 0 3.740 4.484 2.488 3 M_211_00001 C2 C 0 4.908 3.675 2.954 4 M_211_00001 O3 O 0 3.668 1.953 -0.737 5 M_211_00001 C3 C 0 1.963 4.797 0.920 6 M_211_00001 C4 C 0 0.726 4.318 1.587 7 M_211_00001 C5 C 0 4.150 4.146 0.110 8 M_211_00001 C6 C 0 3.842 3.295 -1.093 9 M_211_00001 N1 N 0 3.160 4.020 1.186 10 M_211_00001 HO1 H 0 5.353 1.783 3.234 11 M_211_00001 HO2 H 0 -0.406 2.787 1.332 12 M_211_00001 H11 H 0 4.047 5.502 2.217 13 M_211_00001 H12 H 0 2.751 4.388 3.274 14 M_211_00001 H21 H 0 5.002 3.950 3.796 15 M_211_00001 H22 H 0 5.752 3.879 2.497 16 M_211_00001 HO3 H 0 4.086 1.370 -1.396 17 M_211_00001 H31 H 0 2.193 5.740 1.145 18 M_211_00001 H32 H 0 1.772 4.535 -0.365 19 M_211_00001 H41 H 0 0.896 4.445 2.537 20 M_211_00001 H42 H 0 -0.109 4.861 1.262 21 M_211_00001 H51 H 0 5.206 4.030 0.611 22 M_211_00001 H52 H 0 4.327 4.998 -0.121 23 M_211_00001 H61 H 0 3.113 3.626 -1.604 24 M_211_00001 H62 H 0 4.618 3.352 -1.749 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_211_00001 O1 C2 SING 1 M_211_00001 O1 HO1 SING 2 M_211_00001 O2 C4 SING 3 M_211_00001 O2 HO2 SING 4 M_211_00001 C1 C2 SING 5 M_211_00001 C1 N1 SING 6 M_211_00001 C1 H11 SING 7 M_211_00001 C1 H12 SING 8 M_211_00001 C2 H21 SING 9 M_211_00001 C2 H22 SING 10 M_211_00001 O3 C6 SING 11 M_211_00001 O3 HO3 SING 12 M_211_00001 C3 C4 SING 13 M_211_00001 C3 N1 SING 14 M_211_00001 C3 H31 SING 15 M_211_00001 C3 H32 SING 16 M_211_00001 C4 H41 SING 17 M_211_00001 C4 H42 SING 18 M_211_00001 C5 C6 SING 19 M_211_00001 C5 N1 SING 20 M_211_00001 C5 H51 SING 21 M_211_00001 C5 H52 SING 22 M_211_00001 C6 H61 SING 23 M_211_00001 C6 H62 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_211_00001 SMILES 'C(CO)N(CCO)CCO' M_211_00001 SMILES_CANONICAL 'C(CO)N(CCO)CCO' M_211_00001 InChI 'InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2' M_211_00001 InChIKey GSEJCLTVZPLZKY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_211_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_21D_00001 # _pdbx_chem_comp_model.id M_21D_00001 _pdbx_chem_comp_model.comp_id 21D # _pdbx_chem_comp_model_reference.model_id M_21D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TAQJAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_21D_00001 experiment_temperature 150.0 M_21D_00001 publication_doi None M_21D_00001 r_factor 5.68 M_21D_00001 all_atoms_have_sites Y M_21D_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_21D_00001 OAE O 0 0.390 13.852 3.832 1 M_21D_00001 SAQ S 0 -0.569 12.922 3.320 2 M_21D_00001 OAA O 0 -0.111 11.550 3.292 3 M_21D_00001 OAB O 0 -1.862 13.061 3.998 4 M_21D_00001 CAM C 0 -0.883 13.448 1.640 5 M_21D_00001 CAI C 0 -2.113 13.951 1.340 6 M_21D_00001 CAH C 0 -2.392 14.444 0.072 7 M_21D_00001 CAL C 0 -1.448 14.431 -0.904 8 M_21D_00001 CAP C 0 -0.148 13.916 -0.653 9 M_21D_00001 CAO C 0 0.148 13.401 0.653 10 M_21D_00001 CAK C 0 1.448 12.886 0.904 11 M_21D_00001 CAG C 0 2.392 12.873 -0.072 12 M_21D_00001 CAJ C 0 2.113 13.366 -1.340 13 M_21D_00001 CAN C 0 0.883 13.869 -1.640 14 M_21D_00001 SAR S 0 0.569 14.395 -3.320 15 M_21D_00001 OAF O 0 1.862 14.257 -3.998 16 M_21D_00001 OAD O 0 -0.390 13.465 -3.832 17 M_21D_00001 OAC O 0 0.111 15.767 -3.292 18 M_21D_00001 H1 H 0 -2.788 13.965 2.008 19 M_21D_00001 H2 H 0 -3.254 14.795 -0.115 20 M_21D_00001 H3 H 0 -1.659 14.770 -1.766 21 M_21D_00001 H4 H 0 1.659 12.547 1.766 22 M_21D_00001 H5 H 0 3.254 12.522 0.115 23 M_21D_00001 H6 H 0 2.788 13.352 -2.008 24 M_21D_00001 H7 H 0 0.937 14.041 3.858 25 M_21D_00001 H8 H 0 -0.937 13.276 -3.858 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_21D_00001 OAC SAR DOUB 1 M_21D_00001 OAF SAR DOUB 2 M_21D_00001 SAR OAD SING 3 M_21D_00001 SAR CAN SING 4 M_21D_00001 CAL CAH DOUB 5 M_21D_00001 CAL CAP SING 6 M_21D_00001 CAH CAI SING 7 M_21D_00001 CAN CAP DOUB 8 M_21D_00001 CAN CAJ SING 9 M_21D_00001 CAP CAO SING 10 M_21D_00001 CAI CAM DOUB 11 M_21D_00001 CAJ CAG DOUB 12 M_21D_00001 CAO CAM SING 13 M_21D_00001 CAO CAK DOUB 14 M_21D_00001 CAM SAQ SING 15 M_21D_00001 CAG CAK SING 16 M_21D_00001 SAQ OAB DOUB 17 M_21D_00001 SAQ OAA DOUB 18 M_21D_00001 SAQ OAE SING 19 M_21D_00001 CAI H1 SING 20 M_21D_00001 CAH H2 SING 21 M_21D_00001 CAL H3 SING 22 M_21D_00001 CAK H4 SING 23 M_21D_00001 CAG H5 SING 24 M_21D_00001 CAJ H6 SING 25 M_21D_00001 OAE H7 SING 26 M_21D_00001 OAD H8 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_21D_00001 SMILES 'c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O' M_21D_00001 SMILES_CANONICAL 'c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O' M_21D_00001 InChI ;InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16) ; M_21D_00001 InChIKey XTEGVFVZDVNBPF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_21D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_225_00001 # _pdbx_chem_comp_model.id M_225_00001 _pdbx_chem_comp_model.comp_id 225 # _pdbx_chem_comp_model_reference.model_id M_225_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FEFLAF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_225_00001 experiment_temperature 150.0 M_225_00001 publication_doi 10.1107/S0108270112043405 M_225_00001 r_factor 5.28 M_225_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_225_00001 C15 C 0 6.369 3.261 13.337 1 M_225_00001 C14 C 0 5.080 3.763 12.808 2 M_225_00001 O2 O 0 5.015 3.396 11.410 3 M_225_00001 C13 C 0 3.797 3.325 10.866 4 M_225_00001 O1 O 0 2.796 3.633 11.485 5 M_225_00001 C2 C 0 3.869 2.830 9.490 6 M_225_00001 C1 C 0 2.755 2.473 8.826 7 M_225_00001 C12 C 0 1.342 2.685 9.291 8 M_225_00001 N1 N 0 2.858 1.817 7.617 9 M_225_00001 C5 C 0 4.045 1.281 7.158 10 M_225_00001 C18 C 0 3.838 0.304 6.032 11 M_225_00001 C4 C 0 5.209 1.635 7.734 12 M_225_00001 C16 C 0 6.502 1.062 7.334 13 M_225_00001 O3 O 0 6.715 0.293 6.405 14 M_225_00001 O4 O 0 7.490 1.510 8.109 15 M_225_00001 C17 C 0 8.850 1.122 7.780 16 M_225_00001 C3 C 0 5.230 2.696 8.831 17 M_225_00001 C6 C 0 5.674 4.049 8.262 18 M_225_00001 C7 C 0 4.870 4.668 7.305 19 M_225_00001 C8 C 0 5.226 5.870 6.717 20 M_225_00001 C9 C 0 6.401 6.491 7.070 21 M_225_00001 C10 C 0 7.196 5.915 8.023 22 M_225_00001 CL1 CL 0 8.676 6.726 8.464 23 M_225_00001 C11 C 0 6.843 4.706 8.631 24 M_225_00001 CL2 CL 0 7.898 4.071 9.858 25 M_225_00001 H151 H 0 6.418 3.439 14.300 26 M_225_00001 H152 H 0 7.108 3.716 12.882 27 M_225_00001 H153 H 0 6.433 2.296 13.180 28 M_225_00001 H141 H 0 4.324 3.356 13.303 29 M_225_00001 H142 H 0 5.027 4.746 12.908 30 M_225_00001 H121 H 0 0.720 2.352 8.611 31 M_225_00001 H122 H 0 1.197 2.201 10.130 32 M_225_00001 H123 H 0 1.184 3.642 9.434 33 M_225_00001 H181 H 0 4.687 -0.139 5.824 34 M_225_00001 H182 H 0 3.518 0.783 5.239 35 M_225_00001 H183 H 0 3.176 -0.366 6.299 36 M_225_00001 H171 H 0 9.477 1.748 8.196 37 M_225_00001 H172 H 0 8.968 1.139 6.807 38 M_225_00001 H173 H 0 9.021 0.216 8.114 39 M_225_00001 H7 H 0 4.054 4.254 7.049 40 M_225_00001 H8 H 0 4.656 6.267 6.069 41 M_225_00001 H9 H 0 6.658 7.309 6.658 42 M_225_00001 H18 H 0 2.107 1.646 7.208 43 M_225_00001 H19 H 0 5.891 2.415 9.527 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_225_00001 C15 C14 SING 1 M_225_00001 C15 H151 SING 2 M_225_00001 C15 H152 SING 3 M_225_00001 C15 H153 SING 4 M_225_00001 C14 O2 SING 5 M_225_00001 C14 H141 SING 6 M_225_00001 C14 H142 SING 7 M_225_00001 O2 C13 SING 8 M_225_00001 C13 O1 DOUB 9 M_225_00001 C13 C2 SING 10 M_225_00001 C2 C1 DOUB 11 M_225_00001 C2 C3 SING 12 M_225_00001 C1 C12 SING 13 M_225_00001 C1 N1 SING 14 M_225_00001 C12 H121 SING 15 M_225_00001 C12 H122 SING 16 M_225_00001 C12 H123 SING 17 M_225_00001 N1 C5 SING 18 M_225_00001 C5 C4 DOUB 19 M_225_00001 C5 C18 SING 20 M_225_00001 C18 H181 SING 21 M_225_00001 C18 H182 SING 22 M_225_00001 C18 H183 SING 23 M_225_00001 C4 C3 SING 24 M_225_00001 C4 C16 SING 25 M_225_00001 C16 O4 SING 26 M_225_00001 C16 O3 DOUB 27 M_225_00001 O4 C17 SING 28 M_225_00001 C17 H171 SING 29 M_225_00001 C17 H172 SING 30 M_225_00001 C17 H173 SING 31 M_225_00001 C3 C6 SING 32 M_225_00001 C6 C7 DOUB 33 M_225_00001 C6 C11 SING 34 M_225_00001 C7 C8 SING 35 M_225_00001 C7 H7 SING 36 M_225_00001 C8 C9 DOUB 37 M_225_00001 C8 H8 SING 38 M_225_00001 C9 C10 SING 39 M_225_00001 C9 H9 SING 40 M_225_00001 C10 CL1 SING 41 M_225_00001 C10 C11 DOUB 42 M_225_00001 C11 CL2 SING 43 M_225_00001 N1 H18 SING 44 M_225_00001 C3 H19 SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_225_00001 SMILES 'CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C' M_225_00001 SMILES_CANONICAL 'CCOC(=O)C1=C(NC(=C([C@H]1c2cccc(c2Cl)Cl)C(=O)OC)C)C' M_225_00001 InChI ;InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m1/s1 ; M_225_00001 InChIKey RZTAMFZIAATZDJ-OAHLLOKOSA-N # _pdbx_chem_comp_model_audit.model_id M_225_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_23A_00001 # _pdbx_chem_comp_model.id M_23A_00001 _pdbx_chem_comp_model.comp_id 23A # _pdbx_chem_comp_model_reference.model_id M_23A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RAPLAW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_23A_00001 experiment_temperature 295.0 M_23A_00001 publication_doi 10.1107/S1600536805019719 M_23A_00001 r_factor 3.6 M_23A_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_23A_00001 C7 C 0 4.700 2.428 12.135 1 M_23A_00001 O8 O 0 5.806 2.210 12.599 2 M_23A_00001 C1 C 0 4.306 2.094 10.776 3 M_23A_00001 C6 C 0 5.216 1.499 9.893 4 M_23A_00001 C5 C 0 4.860 1.257 8.586 5 M_23A_00001 C2 C 0 3.030 2.437 10.325 6 M_23A_00001 O2 O 0 2.155 3.016 11.172 7 M_23A_00001 C3 C 0 2.678 2.188 8.992 8 M_23A_00001 C4 C 0 3.584 1.599 8.140 9 M_23A_00001 O3 O 0 1.413 2.566 8.630 10 M_23A_00001 H7 H 0 4.026 2.841 12.670 11 M_23A_00001 H6 H 0 6.076 1.255 10.201 12 M_23A_00001 H5 H 0 5.490 0.859 7.990 13 M_23A_00001 HO2 H 0 1.450 3.225 10.769 14 M_23A_00001 H4 H 0 3.313 1.436 7.240 15 M_23A_00001 HO3 H 0 1.426 2.845 7.822 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_23A_00001 C7 O8 DOUB 1 M_23A_00001 C7 C1 SING 2 M_23A_00001 C7 H7 SING 3 M_23A_00001 C1 C6 DOUB 4 M_23A_00001 C1 C2 SING 5 M_23A_00001 C6 C5 SING 6 M_23A_00001 C6 H6 SING 7 M_23A_00001 C5 C4 DOUB 8 M_23A_00001 C5 H5 SING 9 M_23A_00001 C2 O2 SING 10 M_23A_00001 C2 C3 DOUB 11 M_23A_00001 O2 HO2 SING 12 M_23A_00001 C3 C4 SING 13 M_23A_00001 C3 O3 SING 14 M_23A_00001 C4 H4 SING 15 M_23A_00001 O3 HO3 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_23A_00001 SMILES 'c1cc(c(c(c1)O)O)C=O' M_23A_00001 SMILES_CANONICAL 'c1cc(c(c(c1)O)O)C=O' M_23A_00001 InChI 'InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H' M_23A_00001 InChIKey IXWOUPGDGMCKGT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_23A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_245_00001 # _pdbx_chem_comp_model.id M_245_00001 _pdbx_chem_comp_model.comp_id 245 # _pdbx_chem_comp_model_reference.model_id M_245_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEPWUZ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_245_00001 experiment_temperature 293.0 M_245_00001 publication_doi 10.1021/cg049581k M_245_00001 r_factor 3.61 M_245_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_245_00001 CL7 CL 0 5.054 0.763 12.018 1 M_245_00001 C1 C 0 5.266 0.215 6.550 2 M_245_00001 O1 O 0 5.438 -0.720 7.293 3 M_245_00001 N2 N 0 4.647 1.384 6.939 4 M_245_00001 C3 C 0 4.369 1.761 8.243 5 M_245_00001 C4 C 0 3.632 2.928 8.447 6 M_245_00001 C5 C 0 3.395 3.348 9.726 7 M_245_00001 N6 N 0 3.837 2.722 10.826 8 M_245_00001 C7 C 0 4.503 1.608 10.594 9 M_245_00001 C8 C 0 4.807 1.070 9.364 10 M_245_00001 N9 N 0 5.634 0.230 5.238 11 M_245_00001 C10 C 0 6.160 -0.846 4.489 12 M_245_00001 C11 C 0 6.113 -0.734 3.102 13 M_245_00001 C12 C 0 6.584 -1.766 2.314 14 M_245_00001 C13 C 0 7.107 -2.903 2.880 15 M_245_00001 C14 C 0 7.170 -3.000 4.249 16 M_245_00001 C15 C 0 6.703 -1.982 5.060 17 M_245_00001 HN2 H 0 4.435 1.911 6.329 18 M_245_00001 H4 H 0 3.307 3.412 7.723 19 M_245_00001 H5 H 0 2.893 4.122 9.840 20 M_245_00001 H8 H 0 5.287 0.277 9.286 21 M_245_00001 HN9 H 0 5.466 0.928 4.832 22 M_245_00001 H11 H 0 5.766 0.032 2.707 23 M_245_00001 H12 H 0 6.545 -1.691 1.387 24 M_245_00001 H13 H 0 7.415 -3.598 2.344 25 M_245_00001 H14 H 0 7.534 -3.763 4.637 26 M_245_00001 H15 H 0 6.753 -2.062 5.985 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_245_00001 CL7 C7 SING 1 M_245_00001 C12 C11 DOUB 2 M_245_00001 C12 C13 SING 3 M_245_00001 C7 C8 DOUB 4 M_245_00001 C7 N6 SING 5 M_245_00001 C11 C10 SING 6 M_245_00001 C13 C14 DOUB 7 M_245_00001 O1 C1 DOUB 8 M_245_00001 C8 C3 SING 9 M_245_00001 N6 C5 DOUB 10 M_245_00001 C1 N9 SING 11 M_245_00001 C1 N2 SING 12 M_245_00001 C10 N9 SING 13 M_245_00001 C10 C15 DOUB 14 M_245_00001 C3 N2 SING 15 M_245_00001 C3 C4 DOUB 16 M_245_00001 C5 C4 SING 17 M_245_00001 C14 C15 SING 18 M_245_00001 N2 HN2 SING 19 M_245_00001 C4 H4 SING 20 M_245_00001 C5 H5 SING 21 M_245_00001 C8 H8 SING 22 M_245_00001 N9 HN9 SING 23 M_245_00001 C11 H11 SING 24 M_245_00001 C12 H12 SING 25 M_245_00001 C13 H13 SING 26 M_245_00001 C14 H14 SING 27 M_245_00001 C15 H15 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_245_00001 SMILES 'c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl' M_245_00001 SMILES_CANONICAL 'c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl' M_245_00001 InChI ;InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) ; M_245_00001 InChIKey GPXLRLUVLMHHIK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_245_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_25F_00001 # _pdbx_chem_comp_model.id M_25F_00001 _pdbx_chem_comp_model.comp_id 25F # _pdbx_chem_comp_model_reference.model_id M_25F_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BPHQAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_25F_00001 experiment_temperature 295.0 M_25F_00001 publication_doi None M_25F_00001 r_factor 7.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_25F_00001 C C 0 3.216 2.513 -3.018 1 M_25F_00001 N N 0 6.758 2.055 0.502 2 M_25F_00001 O O 0 5.740 4.704 3.410 3 M_25F_00001 BR BR 0 2.102 2.348 -4.533 4 M_25F_00001 C1 C 0 4.247 1.575 -2.823 5 M_25F_00001 N1 N 0 5.297 3.634 1.464 6 M_25F_00001 C2 C 0 5.021 1.681 -1.666 7 M_25F_00001 C3 C 0 4.814 2.711 -0.757 8 M_25F_00001 C4 C 0 3.799 3.634 -0.985 9 M_25F_00001 C5 C 0 2.990 3.508 -2.112 10 M_25F_00001 C6 C 0 5.693 2.777 0.440 11 M_25F_00001 C7 C 0 7.499 2.108 1.759 12 M_25F_00001 C8 C 0 7.558 3.528 2.323 13 M_25F_00001 C9 C 0 8.349 3.608 3.614 14 M_25F_00001 C10 C 0 9.769 3.035 3.422 15 M_25F_00001 C11 C 0 9.701 1.625 2.875 16 M_25F_00001 C12 C 0 8.919 1.553 1.566 17 M_25F_00001 C13 C 0 6.128 4.014 2.485 18 M_25F_00001 H1 H 0 4.435 0.797 -3.548 19 M_25F_00001 HN1 H 0 4.362 3.990 1.453 20 M_25F_00001 H2 H 0 5.792 0.949 -1.475 21 M_25F_00001 H4 H 0 3.637 4.445 -0.290 22 M_25F_00001 H5 H 0 2.179 4.203 -2.270 23 M_25F_00001 H9 H 0 7.971 4.011 4.542 24 M_25F_00001 H10 H 0 10.682 3.565 3.647 25 M_25F_00001 H11 H 0 10.153 0.769 3.355 26 M_25F_00001 H12 H 0 9.309 1.167 0.636 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_25F_00001 C BR SING 1 M_25F_00001 C C1 DOUB 2 M_25F_00001 C C5 SING 3 M_25F_00001 N C6 DOUB 4 M_25F_00001 N C7 SING 5 M_25F_00001 O C13 DOUB 6 M_25F_00001 C1 C2 SING 7 M_25F_00001 N1 C6 SING 8 M_25F_00001 N1 C13 SING 9 M_25F_00001 C2 C3 DOUB 10 M_25F_00001 C3 C4 SING 11 M_25F_00001 C3 C6 SING 12 M_25F_00001 C4 C5 DOUB 13 M_25F_00001 C7 C8 DOUB 14 M_25F_00001 C7 C12 SING 15 M_25F_00001 C8 C9 SING 16 M_25F_00001 C8 C13 SING 17 M_25F_00001 C9 C10 DOUB 18 M_25F_00001 C10 C11 SING 19 M_25F_00001 C11 C12 DOUB 20 M_25F_00001 C1 H1 SING 21 M_25F_00001 N1 HN1 SING 22 M_25F_00001 C2 H2 SING 23 M_25F_00001 C4 H4 SING 24 M_25F_00001 C5 H5 SING 25 M_25F_00001 C9 H9 SING 26 M_25F_00001 C10 H10 SING 27 M_25F_00001 C11 H11 SING 28 M_25F_00001 C12 H12 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_25F_00001 SMILES 'c1ccc2c(c1)c(=O)[nH]c(n2)c3ccc(cc3)Br' M_25F_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(=O)[nH]c(n2)c3ccc(cc3)Br' M_25F_00001 InChI ;InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18) ; M_25F_00001 InChIKey NRCCYFAMXZIJSC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_25F_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_25R_00001 # _pdbx_chem_comp_model.id M_25R_00001 _pdbx_chem_comp_model.comp_id 25R # _pdbx_chem_comp_model_reference.model_id M_25R_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WIZFEQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_25R_00001 experiment_temperature 183.0 M_25R_00001 publication_doi 10.1039/b001843k M_25R_00001 r_factor 3.22 M_25R_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_25R_00001 N1 N 0 3.349 0.673 4.476 1 M_25R_00001 C2 C 0 3.566 0.896 5.781 2 M_25R_00001 C3 C 0 4.577 0.217 6.437 3 M_25R_00001 N4 N 0 5.376 -0.673 5.846 4 M_25R_00001 C5 C 0 5.159 -0.896 4.541 5 M_25R_00001 C6 C 0 4.148 -0.217 3.885 6 M_25R_00001 C7 C 0 2.694 1.888 6.485 7 M_25R_00001 C8 C 0 6.031 -1.888 3.836 8 M_25R_00001 H3 H 0 4.712 0.396 7.370 9 M_25R_00001 H6 H 0 4.013 -0.396 2.952 10 M_25R_00001 H7 H 0 2.956 1.941 7.429 11 M_25R_00001 H7A H 0 1.758 1.603 6.422 12 M_25R_00001 H7B H 0 2.797 2.768 6.067 13 M_25R_00001 H8 H 0 5.769 -1.941 2.893 14 M_25R_00001 H8A H 0 6.967 -1.603 3.900 15 M_25R_00001 H8B H 0 5.928 -2.768 4.255 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_25R_00001 N1 C2 DOUB 1 M_25R_00001 N1 C6 SING 2 M_25R_00001 C2 C3 SING 3 M_25R_00001 C2 C7 SING 4 M_25R_00001 C3 N4 DOUB 5 M_25R_00001 N4 C5 SING 6 M_25R_00001 C5 C6 DOUB 7 M_25R_00001 C5 C8 SING 8 M_25R_00001 C3 H3 SING 9 M_25R_00001 C6 H6 SING 10 M_25R_00001 C7 H7 SING 11 M_25R_00001 C7 H7A SING 12 M_25R_00001 C7 H7B SING 13 M_25R_00001 C8 H8 SING 14 M_25R_00001 C8 H8A SING 15 M_25R_00001 C8 H8B SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_25R_00001 SMILES 'Cc1cnc(cn1)C' M_25R_00001 SMILES_CANONICAL 'Cc1cnc(cn1)C' M_25R_00001 InChI 'InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3' M_25R_00001 InChIKey LCZUOKDVTBMCMX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_25R_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_25T_00001 # _pdbx_chem_comp_model.id M_25T_00001 _pdbx_chem_comp_model.comp_id 25T # _pdbx_chem_comp_model_reference.model_id M_25T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XUVPOU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_25T_00001 experiment_temperature 120.0 M_25T_00001 publication_doi None M_25T_00001 r_factor 3.54 M_25T_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_25T_00001 S1 S 0 7.954 4.822 16.860 1 M_25T_00001 C2 C 0 8.454 3.587 17.958 2 M_25T_00001 N3 N 1 9.759 3.346 17.848 3 M_25T_00001 C4 C 0 10.395 4.151 16.911 4 M_25T_00001 C5 C 0 9.605 5.013 16.276 5 M_25T_00001 N N 0 7.657 2.940 18.780 6 M_25T_00001 CM C 0 9.957 6.020 15.243 7 M_25T_00001 HN3 H 0 10.178 2.736 18.324 8 M_25T_00001 H4 H 0 11.327 4.090 16.736 9 M_25T_00001 HN1 H 0 6.801 3.140 18.812 10 M_25T_00001 HN2 H 0 7.981 2.307 19.299 11 M_25T_00001 HM1 H 0 9.512 5.794 14.401 12 M_25T_00001 HM2 H 0 9.667 6.908 15.538 13 M_25T_00001 HM3 H 0 10.928 6.023 15.109 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_25T_00001 S1 C2 SING 1 M_25T_00001 S1 C5 SING 2 M_25T_00001 C2 N3 DOUB 3 M_25T_00001 C2 N SING 4 M_25T_00001 N3 C4 SING 5 M_25T_00001 N3 HN3 SING 6 M_25T_00001 C4 C5 DOUB 7 M_25T_00001 C4 H4 SING 8 M_25T_00001 C5 CM SING 9 M_25T_00001 N HN1 SING 10 M_25T_00001 N HN2 SING 11 M_25T_00001 CM HM1 SING 12 M_25T_00001 CM HM2 SING 13 M_25T_00001 CM HM3 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_25T_00001 SMILES 'Cc1c[nH+]c(s1)N' M_25T_00001 SMILES_CANONICAL 'Cc1c[nH+]c(s1)N' M_25T_00001 InChI 'InChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)/p+1' M_25T_00001 InChIKey GUABFMPMKJGSBQ-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_25T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_26D_00001 # _pdbx_chem_comp_model.id M_26D_00001 _pdbx_chem_comp_model.comp_id 26D # _pdbx_chem_comp_model_reference.model_id M_26D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEJQEC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_26D_00001 experiment_temperature 90.0 M_26D_00001 publication_doi 10.1002/chem.201101492 M_26D_00001 r_factor 3.34 M_26D_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_26D_00001 N1 N 0 11.850 5.401 8.274 1 M_26D_00001 C3 C 0 11.306 4.145 8.577 2 M_26D_00001 N3 N 0 11.691 3.130 7.785 3 M_26D_00001 C5 C 0 10.489 3.981 9.686 4 M_26D_00001 C6 C 0 10.064 2.693 9.984 5 M_26D_00001 C4 C 0 10.464 1.624 9.212 6 M_26D_00001 C2 C 0 11.288 1.883 8.109 7 M_26D_00001 N2 N 0 11.676 0.875 7.275 8 M_26D_00001 HN11 H 0 12.151 5.448 7.466 9 M_26D_00001 HN12 H 0 11.288 6.064 8.428 10 M_26D_00001 H5 H 0 10.245 4.740 10.213 11 M_26D_00001 H6 H 0 9.487 2.566 10.738 12 M_26D_00001 H4 H 0 10.196 0.742 9.372 13 M_26D_00001 HN21 H 0 11.610 0.084 7.582 14 M_26D_00001 HN22 H 0 12.322 1.032 6.775 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_26D_00001 N1 C3 SING 1 M_26D_00001 N1 HN11 SING 2 M_26D_00001 N1 HN12 SING 3 M_26D_00001 C3 N3 SING 4 M_26D_00001 C3 C5 DOUB 5 M_26D_00001 N3 C2 DOUB 6 M_26D_00001 C5 C6 SING 7 M_26D_00001 C5 H5 SING 8 M_26D_00001 C6 C4 DOUB 9 M_26D_00001 C6 H6 SING 10 M_26D_00001 C4 C2 SING 11 M_26D_00001 C4 H4 SING 12 M_26D_00001 C2 N2 SING 13 M_26D_00001 N2 HN21 SING 14 M_26D_00001 N2 HN22 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_26D_00001 SMILES 'c1cc(nc(c1)N)N' M_26D_00001 SMILES_CANONICAL 'c1cc(nc(c1)N)N' M_26D_00001 InChI 'InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)' M_26D_00001 InChIKey VHNQIURBCCNWDN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_26D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_27J_00001 # _pdbx_chem_comp_model.id M_27J_00001 _pdbx_chem_comp_model.comp_id 27J # _pdbx_chem_comp_model_reference.model_id M_27J_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SECCEK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_27J_00001 experiment_temperature 296.0 M_27J_00001 publication_doi 10.1107/S1600536812041141 M_27J_00001 r_factor 5.86 M_27J_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_27J_00001 CAO C 0 0.246 6.644 8.398 1 M_27J_00001 CAK C 0 0.561 7.898 9.235 2 M_27J_00001 CAM C 0 -0.622 8.490 9.955 3 M_27J_00001 CAV C 0 -0.334 9.776 10.708 4 M_27J_00001 CAA C 0 -1.457 10.191 11.617 5 M_27J_00001 OAP O 0 -0.119 10.807 9.667 6 M_27J_00001 CAQ C 0 0.524 11.925 10.033 7 M_27J_00001 OAB O 0 0.920 12.077 11.185 8 M_27J_00001 CAU C 0 0.776 12.924 8.958 9 M_27J_00001 CAS C 0 1.811 13.867 9.224 10 M_27J_00001 OAD O 0 2.543 13.865 10.370 11 M_27J_00001 CAF C 0 2.137 14.856 8.296 12 M_27J_00001 CAR C 0 1.435 14.925 7.105 13 M_27J_00001 OAC O 0 1.665 15.894 6.163 14 M_27J_00001 CAG C 0 0.415 14.018 6.837 15 M_27J_00001 CAT C 0 0.074 13.009 7.727 16 M_27J_00001 CAL C 0 -1.041 12.057 7.285 17 M_27J_00001 CAI C 0 -0.499 10.868 6.501 18 M_27J_00001 CAH C 0 -1.588 9.847 6.148 19 M_27J_00001 CAJ C 0 -1.083 8.643 5.369 20 M_27J_00001 CAN C 0 -0.072 7.778 6.110 21 M_27J_00001 CAW C 0 -0.676 6.895 7.207 22 M_27J_00001 OAE O 0 -1.109 5.626 6.631 23 M_27J_00001 H1 H 0 1.079 6.270 8.072 24 M_27J_00001 H2 H 0 -0.167 5.981 8.975 25 M_27J_00001 H3 H 0 1.239 7.670 9.889 26 M_27J_00001 H4 H 0 0.936 8.575 8.649 27 M_27J_00001 H5 H 0 -0.961 7.834 10.583 28 M_27J_00001 H6 H 0 -1.323 8.664 9.307 29 M_27J_00001 H7 H 0 0.487 9.668 11.234 30 M_27J_00001 H8 H 0 -2.253 10.332 11.097 31 M_27J_00001 H9 H 0 -1.617 9.501 12.264 32 M_27J_00001 H10 H 0 -1.220 11.005 12.067 33 M_27J_00001 H11 H 0 2.228 13.319 10.895 34 M_27J_00001 H12 H 0 2.819 15.462 8.476 35 M_27J_00001 H13 H 0 2.406 16.216 6.326 36 M_27J_00001 H14 H 0 -0.053 14.089 6.037 37 M_27J_00001 H15 H 0 -1.514 11.735 8.068 38 M_27J_00001 H16 H 0 -1.674 12.542 6.732 39 M_27J_00001 H17 H 0 -0.089 11.189 5.681 40 M_27J_00001 H18 H 0 0.188 10.428 7.026 41 M_27J_00001 H19 H 0 -2.274 10.290 5.626 42 M_27J_00001 H20 H 0 -2.000 9.536 6.970 43 M_27J_00001 H21 H 0 -0.676 8.957 4.545 44 M_27J_00001 H22 H 0 -1.843 8.090 5.127 45 M_27J_00001 H23 H 0 0.379 7.209 5.467 46 M_27J_00001 H24 H 0 0.597 8.355 6.509 47 M_27J_00001 H25 H 0 -1.475 7.352 7.544 48 M_27J_00001 H26 H 0 -0.488 5.147 6.399 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_27J_00001 OAE CAW SING 1 M_27J_00001 CAO CAW SING 2 M_27J_00001 CAO CAK SING 3 M_27J_00001 CAW CAN SING 4 M_27J_00001 CAK CAM SING 5 M_27J_00001 CAN CAJ SING 6 M_27J_00001 CAM CAV SING 7 M_27J_00001 CAV CAA SING 8 M_27J_00001 CAV OAP SING 9 M_27J_00001 CAJ CAH SING 10 M_27J_00001 OAP CAQ SING 11 M_27J_00001 CAH CAI SING 12 M_27J_00001 OAB CAQ DOUB 13 M_27J_00001 CAQ CAU SING 14 M_27J_00001 CAI CAL SING 15 M_27J_00001 CAL CAT SING 16 M_27J_00001 CAU CAT DOUB 17 M_27J_00001 CAU CAS SING 18 M_27J_00001 OAD CAS SING 19 M_27J_00001 CAT CAG SING 20 M_27J_00001 CAS CAF DOUB 21 M_27J_00001 CAG CAR DOUB 22 M_27J_00001 CAF CAR SING 23 M_27J_00001 CAR OAC SING 24 M_27J_00001 CAO H1 SING 25 M_27J_00001 CAO H2 SING 26 M_27J_00001 CAK H3 SING 27 M_27J_00001 CAK H4 SING 28 M_27J_00001 CAM H5 SING 29 M_27J_00001 CAM H6 SING 30 M_27J_00001 CAV H7 SING 31 M_27J_00001 CAA H8 SING 32 M_27J_00001 CAA H9 SING 33 M_27J_00001 CAA H10 SING 34 M_27J_00001 OAD H11 SING 35 M_27J_00001 CAF H12 SING 36 M_27J_00001 OAC H13 SING 37 M_27J_00001 CAG H14 SING 38 M_27J_00001 CAL H15 SING 39 M_27J_00001 CAL H16 SING 40 M_27J_00001 CAI H17 SING 41 M_27J_00001 CAI H18 SING 42 M_27J_00001 CAH H19 SING 43 M_27J_00001 CAH H20 SING 44 M_27J_00001 CAJ H21 SING 45 M_27J_00001 CAJ H22 SING 46 M_27J_00001 CAN H23 SING 47 M_27J_00001 CAN H24 SING 48 M_27J_00001 CAW H25 SING 49 M_27J_00001 OAE H26 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_27J_00001 SMILES 'CC1CCCC(CCCCCc2cc(cc(c2C(=O)O1)O)O)O' M_27J_00001 SMILES_CANONICAL 'C[C@H]1CCC[C@@H](CCCCCc2cc(cc(c2C(=O)O1)O)O)O' M_27J_00001 InChI ;InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 ; M_27J_00001 InChIKey DWTTZBARDOXEAM-GXTWGEPZSA-N # _pdbx_chem_comp_model_audit.model_id M_27J_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_27K_00001 # _pdbx_chem_comp_model.id M_27K_00001 _pdbx_chem_comp_model.comp_id 27K # _pdbx_chem_comp_model_reference.model_id M_27K_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UDOMIL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_27K_00001 experiment_temperature 293.0 M_27K_00001 publication_doi None M_27K_00001 r_factor 9.66 M_27K_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_27K_00001 CAA C 0 8.213 7.883 12.953 1 M_27K_00001 CAH C 0 6.505 8.288 12.783 2 M_27K_00001 CAI C 0 6.529 8.525 11.537 3 M_27K_00001 CAJ C 0 4.818 8.923 11.342 4 M_27K_00001 OAK O 0 4.205 7.635 11.141 5 M_27K_00001 CAL C 0 2.917 7.642 10.834 6 M_27K_00001 OAB O 0 2.288 8.662 10.710 7 M_27K_00001 CAN C 0 2.357 6.302 10.642 8 M_27K_00001 CAF C 0 3.088 5.162 10.853 9 M_27K_00001 CAD C 0 2.547 3.925 10.706 10 M_27K_00001 CAM C 0 1.225 3.804 10.337 11 M_27K_00001 OAC O 0 0.613 2.604 10.167 12 M_27K_00001 CAE C 0 0.475 4.933 10.102 13 M_27K_00001 CAG C 0 1.028 6.157 10.250 14 M_27K_00001 H1 H 0 8.511 7.413 12.169 15 M_27K_00001 H2 H 0 8.336 7.325 13.724 16 M_27K_00001 H3 H 0 8.725 8.689 13.055 17 M_27K_00001 H4 H 0 6.258 9.068 13.303 18 M_27K_00001 H5 H 0 5.924 7.543 13.006 19 M_27K_00001 H6 H 0 6.786 7.746 11.019 20 M_27K_00001 H7 H 0 7.108 9.273 11.316 21 M_27K_00001 H8 H 0 4.678 9.500 10.575 22 M_27K_00001 H9 H 0 4.467 9.357 12.135 23 M_27K_00001 H10 H 0 3.981 5.237 11.104 24 M_27K_00001 H11 H 0 3.063 3.167 10.853 25 M_27K_00001 H12 H 0 1.204 1.971 10.370 26 M_27K_00001 H13 H 0 -0.414 4.854 9.842 27 M_27K_00001 H14 H 0 0.513 6.915 10.088 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_27K_00001 CAA CAH SING 1 M_27K_00001 CAH CAI SING 2 M_27K_00001 CAI CAJ SING 3 M_27K_00001 CAJ OAK SING 4 M_27K_00001 OAK CAL SING 5 M_27K_00001 OAB CAL DOUB 6 M_27K_00001 CAL CAN SING 7 M_27K_00001 CAN CAF DOUB 8 M_27K_00001 CAN CAG SING 9 M_27K_00001 CAF CAD SING 10 M_27K_00001 CAG CAE DOUB 11 M_27K_00001 CAD CAM DOUB 12 M_27K_00001 CAM CAE SING 13 M_27K_00001 CAM OAC SING 14 M_27K_00001 CAA H1 SING 15 M_27K_00001 CAA H2 SING 16 M_27K_00001 CAA H3 SING 17 M_27K_00001 CAH H4 SING 18 M_27K_00001 CAH H5 SING 19 M_27K_00001 CAI H6 SING 20 M_27K_00001 CAI H7 SING 21 M_27K_00001 CAJ H8 SING 22 M_27K_00001 CAJ H9 SING 23 M_27K_00001 CAF H10 SING 24 M_27K_00001 CAD H11 SING 25 M_27K_00001 OAC H12 SING 26 M_27K_00001 CAE H13 SING 27 M_27K_00001 CAG H14 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_27K_00001 SMILES 'CCCCOC(=O)c1ccc(cc1)O' M_27K_00001 SMILES_CANONICAL 'CCCCOC(=O)c1ccc(cc1)O' M_27K_00001 InChI 'InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3' M_27K_00001 InChIKey QFOHBWFCKVYLES-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_27K_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_27L_00001 # _pdbx_chem_comp_model.id M_27L_00001 _pdbx_chem_comp_model.comp_id 27L # _pdbx_chem_comp_model_reference.model_id M_27L_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SIPSEQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_27L_00001 experiment_temperature 296.0 M_27L_00001 publication_doi 10.1246/cl.2007.1272 M_27L_00001 r_factor 7.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_27L_00001 CAA C 0 6.035 7.120 0.247 1 M_27L_00001 CAN C 0 5.541 7.077 1.699 2 M_27L_00001 CAB C 0 6.698 7.562 2.557 3 M_27L_00001 CAC C 0 5.243 5.658 2.071 4 M_27L_00001 CAK C 0 4.356 8.049 1.944 5 M_27L_00001 CAO C 0 2.918 7.817 1.432 6 M_27L_00001 CAD C 0 2.866 7.652 -0.082 7 M_27L_00001 CAE C 0 2.153 9.117 1.760 8 M_27L_00001 CAM C 0 2.211 6.667 2.157 9 M_27L_00001 CAI C 0 1.691 5.554 1.502 10 M_27L_00001 CAG C 0 1.019 4.561 2.198 11 M_27L_00001 CAL C 0 0.837 4.638 3.553 12 M_27L_00001 OAF O 0 0.163 3.628 4.210 13 M_27L_00001 CAH C 0 1.343 5.745 4.228 14 M_27L_00001 CAJ C 0 2.025 6.717 3.540 15 M_27L_00001 H1 H 0 6.796 6.556 0.172 16 M_27L_00001 H2 H 0 5.364 6.827 -0.360 17 M_27L_00001 H3 H 0 6.280 8.014 0.040 18 M_27L_00001 H4 H 0 6.926 8.447 2.296 19 M_27L_00001 H5 H 0 7.446 6.991 2.424 20 M_27L_00001 H6 H 0 6.453 7.556 3.474 21 M_27L_00001 H7 H 0 6.037 5.140 2.016 22 M_27L_00001 H8 H 0 4.595 5.309 1.471 23 M_27L_00001 H9 H 0 4.904 5.623 2.959 24 M_27L_00001 H10 H 0 4.628 8.884 1.580 25 M_27L_00001 H11 H 0 4.287 8.124 2.889 26 M_27L_00001 H12 H 0 3.351 6.876 -0.340 27 M_27L_00001 H13 H 0 1.957 7.556 -0.339 28 M_27L_00001 H14 H 0 3.237 8.414 -0.512 29 M_27L_00001 H15 H 0 2.137 9.268 2.698 30 M_27L_00001 H16 H 0 1.264 9.014 1.441 31 M_27L_00001 H17 H 0 2.559 9.859 1.327 32 M_27L_00001 H18 H 0 1.810 5.478 0.562 33 M_27L_00001 H19 H 0 0.669 3.814 1.730 34 M_27L_00001 H20 H 0 0.120 3.827 5.138 35 M_27L_00001 H21 H 0 1.206 5.823 5.166 36 M_27L_00001 H22 H 0 2.375 7.458 4.020 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_27L_00001 CAC CAN SING 1 M_27L_00001 CAD CAO SING 2 M_27L_00001 CAA CAN SING 3 M_27L_00001 CAN CAK SING 4 M_27L_00001 CAN CAB SING 5 M_27L_00001 CAK CAO SING 6 M_27L_00001 CAO CAE SING 7 M_27L_00001 CAO CAM SING 8 M_27L_00001 CAM CAJ DOUB 9 M_27L_00001 CAM CAI SING 10 M_27L_00001 CAJ CAH SING 11 M_27L_00001 CAI CAG DOUB 12 M_27L_00001 CAH CAL DOUB 13 M_27L_00001 CAG CAL SING 14 M_27L_00001 CAL OAF SING 15 M_27L_00001 CAA H1 SING 16 M_27L_00001 CAA H2 SING 17 M_27L_00001 CAA H3 SING 18 M_27L_00001 CAB H4 SING 19 M_27L_00001 CAB H5 SING 20 M_27L_00001 CAB H6 SING 21 M_27L_00001 CAC H7 SING 22 M_27L_00001 CAC H8 SING 23 M_27L_00001 CAC H9 SING 24 M_27L_00001 CAK H10 SING 25 M_27L_00001 CAK H11 SING 26 M_27L_00001 CAD H12 SING 27 M_27L_00001 CAD H13 SING 28 M_27L_00001 CAD H14 SING 29 M_27L_00001 CAE H15 SING 30 M_27L_00001 CAE H16 SING 31 M_27L_00001 CAE H17 SING 32 M_27L_00001 CAI H18 SING 33 M_27L_00001 CAG H19 SING 34 M_27L_00001 OAF H20 SING 35 M_27L_00001 CAH H21 SING 36 M_27L_00001 CAJ H22 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_27L_00001 SMILES 'CC(C)(C)CC(C)(C)c1ccc(cc1)O' M_27L_00001 SMILES_CANONICAL 'CC(C)(C)CC(C)(C)c1ccc(cc1)O' M_27L_00001 InChI 'InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3' M_27L_00001 InChIKey ISAVYTVYFVQUDY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_27L_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_27M_00001 # _pdbx_chem_comp_model.id M_27M_00001 _pdbx_chem_comp_model.comp_id 27M # _pdbx_chem_comp_model_reference.model_id M_27M_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BADVIL10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_27M_00001 experiment_temperature 295.0 M_27M_00001 publication_doi 10.1107/S0567740882003367 M_27M_00001 r_factor 3.4 M_27M_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_27M_00001 OAD O 0 2.489 1.639 6.490 1 M_27M_00001 CAO C 0 1.275 1.561 5.872 2 M_27M_00001 CAJ C 0 0.200 2.122 6.531 3 M_27M_00001 CAM C 0 -1.061 2.015 5.987 4 M_27M_00001 OAB O 0 -2.093 2.589 6.674 5 M_27M_00001 CAF C 0 -1.269 1.316 4.809 6 M_27M_00001 CAH C 0 -0.183 0.824 4.127 7 M_27M_00001 CAQ C 0 1.118 0.958 4.605 8 M_27M_00001 CAL C 0 2.279 0.418 3.893 9 M_27M_00001 OAA O 0 3.274 0.047 4.569 10 M_27M_00001 CAR C 0 2.309 0.288 2.441 11 M_27M_00001 CAI C 0 1.467 1.020 1.585 12 M_27M_00001 CAG C 0 1.509 0.892 0.228 13 M_27M_00001 CAN C 0 2.416 0.007 -0.334 14 M_27M_00001 OAC O 0 2.429 -0.129 -1.688 15 M_27M_00001 CAK C 0 3.284 -0.701 0.464 16 M_27M_00001 CAP C 0 3.254 -0.557 1.830 17 M_27M_00001 OAE O 0 4.154 -1.287 2.538 18 M_27M_00001 H1 H 0 3.064 1.027 5.986 19 M_27M_00001 H2 H 0 0.328 2.620 7.397 20 M_27M_00001 H3 H 0 -2.872 2.495 6.207 21 M_27M_00001 H4 H 0 -2.153 1.184 4.492 22 M_27M_00001 H5 H 0 -0.328 0.339 3.339 23 M_27M_00001 H6 H 0 0.885 1.670 1.946 24 M_27M_00001 H7 H 0 0.945 1.403 -0.323 25 M_27M_00001 H8 H 0 3.124 -0.696 -1.854 26 M_27M_00001 H9 H 0 3.897 -1.297 0.083 27 M_27M_00001 H10 H 0 4.101 -0.944 3.404 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_27M_00001 OAB CAM SING 1 M_27M_00001 CAJ CAM DOUB 2 M_27M_00001 CAJ CAO SING 3 M_27M_00001 CAM CAF SING 4 M_27M_00001 OAD CAO SING 5 M_27M_00001 CAO CAQ DOUB 6 M_27M_00001 CAF CAH DOUB 7 M_27M_00001 CAQ CAH SING 8 M_27M_00001 CAQ CAL SING 9 M_27M_00001 OAA CAL DOUB 10 M_27M_00001 CAL CAR SING 11 M_27M_00001 CAR CAI DOUB 12 M_27M_00001 CAR CAP SING 13 M_27M_00001 OAE CAP SING 14 M_27M_00001 CAI CAG SING 15 M_27M_00001 CAP CAK DOUB 16 M_27M_00001 CAG CAN DOUB 17 M_27M_00001 CAK CAN SING 18 M_27M_00001 CAN OAC SING 19 M_27M_00001 OAD H1 SING 20 M_27M_00001 CAJ H2 SING 21 M_27M_00001 OAB H3 SING 22 M_27M_00001 CAF H4 SING 23 M_27M_00001 CAH H5 SING 24 M_27M_00001 CAI H6 SING 25 M_27M_00001 CAG H7 SING 26 M_27M_00001 OAC H8 SING 27 M_27M_00001 CAK H9 SING 28 M_27M_00001 OAE H10 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_27M_00001 SMILES 'c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O' M_27M_00001 SMILES_CANONICAL 'c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O' M_27M_00001 InChI ;InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H ; M_27M_00001 InChIKey WXNRYSGJLQFHBR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_27M_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_27O_00001 # _pdbx_chem_comp_model.id M_27O_00001 _pdbx_chem_comp_model.comp_id 27O # _pdbx_chem_comp_model_reference.model_id M_27O_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIMJEM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_27O_00001 experiment_temperature 295.0 M_27O_00001 publication_doi 10.1107/S0567740882008899 M_27O_00001 r_factor 7.9 M_27O_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_27O_00001 C4 C 0 7.104 1.155 2.869 1 M_27O_00001 C5 C 0 5.935 1.336 2.102 2 M_27O_00001 C6 C 0 5.328 2.561 1.973 3 M_27O_00001 C7 C 0 4.106 2.768 1.102 4 M_27O_00001 C8 C 0 3.347 1.476 0.775 5 M_27O_00001 C10 C 0 2.381 2.563 -1.296 6 M_27O_00001 C13 C 0 5.908 3.672 2.685 7 M_27O_00001 C15 C 0 5.846 6.010 3.353 8 M_27O_00001 C17 C 0 7.604 4.601 4.200 9 M_27O_00001 O1 O 0 9.993 -0.194 4.333 10 M_27O_00001 C2 C 0 9.807 0.878 3.790 11 M_27O_00001 O O 0 10.369 1.224 2.661 12 M_27O_00001 C1 C 0 8.930 1.949 4.403 13 M_27O_00001 C C 0 8.523 1.573 5.832 14 M_27O_00001 C3 C 0 7.694 2.193 3.536 15 M_27O_00001 C18 C 0 7.087 3.486 3.473 16 M_27O_00001 C16 C 0 6.996 5.826 4.125 17 M_27O_00001 C14 C 0 5.314 4.967 2.646 18 M_27O_00001 C12 C 0 4.442 3.501 -0.202 19 M_27O_00001 C11 C 0 3.176 3.831 -0.991 20 M_27O_00001 C9 C 0 2.072 1.786 -0.018 21 M_27O_00001 H1 H 0 7.544 0.170 2.934 22 M_27O_00001 H2 H 0 5.504 0.483 1.598 23 M_27O_00001 H3 H 0 3.454 3.383 1.704 24 M_27O_00001 H4 H 0 3.982 0.830 0.186 25 M_27O_00001 H5 H 0 2.956 1.935 -1.960 26 M_27O_00001 H6 H 0 1.452 2.835 -1.776 27 M_27O_00001 H7 H 0 5.374 6.982 3.310 28 M_27O_00001 H8 H 0 8.483 4.476 4.815 29 M_27O_00001 H9 H 0 10.997 0.595 2.204 30 M_27O_00001 H10 H 0 9.501 2.865 4.449 31 M_27O_00001 H11 H 0 7.932 0.671 5.813 32 M_27O_00001 H12 H 0 9.400 1.417 6.444 33 M_27O_00001 H13 H 0 7.935 2.379 6.246 34 M_27O_00001 H14 H 0 7.412 6.661 4.670 35 M_27O_00001 H15 H 0 4.428 5.127 2.048 36 M_27O_00001 H16 H 0 5.080 2.872 -0.805 37 M_27O_00001 H17 H 0 4.961 4.418 0.033 38 M_27O_00001 H18 H 0 3.453 4.308 -1.919 39 M_27O_00001 H19 H 0 2.628 4.619 -0.409 40 M_27O_00001 H20 H 0 1.411 2.376 0.599 41 M_27O_00001 H21 H 0 3.080 0.978 1.695 42 M_27O_00001 H22 H 0 1.587 0.857 -0.280 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_27O_00001 C15 C16 DOUB 1 M_27O_00001 C15 C14 SING 2 M_27O_00001 C16 C17 SING 3 M_27O_00001 C14 C13 DOUB 4 M_27O_00001 C17 C18 DOUB 5 M_27O_00001 C13 C18 SING 6 M_27O_00001 C13 C6 SING 7 M_27O_00001 C18 C3 SING 8 M_27O_00001 C7 C8 SING 9 M_27O_00001 C7 C6 SING 10 M_27O_00001 C7 C12 SING 11 M_27O_00001 O1 C2 DOUB 12 M_27O_00001 C10 C11 SING 13 M_27O_00001 C10 C9 SING 14 M_27O_00001 C8 C9 SING 15 M_27O_00001 C11 C12 SING 16 M_27O_00001 C6 C5 DOUB 17 M_27O_00001 C2 O SING 18 M_27O_00001 C2 C1 SING 19 M_27O_00001 C3 C1 SING 20 M_27O_00001 C3 C4 DOUB 21 M_27O_00001 C1 C SING 22 M_27O_00001 C5 C4 SING 23 M_27O_00001 C4 H1 SING 24 M_27O_00001 C5 H2 SING 25 M_27O_00001 C7 H3 SING 26 M_27O_00001 C8 H4 SING 27 M_27O_00001 C10 H5 SING 28 M_27O_00001 C10 H6 SING 29 M_27O_00001 C15 H7 SING 30 M_27O_00001 C17 H8 SING 31 M_27O_00001 O H9 SING 32 M_27O_00001 C1 H10 SING 33 M_27O_00001 C H11 SING 34 M_27O_00001 C H12 SING 35 M_27O_00001 C H13 SING 36 M_27O_00001 C16 H14 SING 37 M_27O_00001 C14 H15 SING 38 M_27O_00001 C12 H16 SING 39 M_27O_00001 C12 H17 SING 40 M_27O_00001 C11 H18 SING 41 M_27O_00001 C11 H19 SING 42 M_27O_00001 C9 H20 SING 43 M_27O_00001 C8 H21 SING 44 M_27O_00001 C9 H22 SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_27O_00001 SMILES 'CC(c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O' M_27O_00001 SMILES_CANONICAL 'C[C@H](c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O' M_27O_00001 InChI ;InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1 ; M_27O_00001 InChIKey VZUGVMQFWFVFBX-CYBMUJFWSA-N # _pdbx_chem_comp_model_audit.model_id M_27O_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_28E_00001 # _pdbx_chem_comp_model.id M_28E_00001 _pdbx_chem_comp_model.comp_id 28E # _pdbx_chem_comp_model_reference.model_id M_28E_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code COWHUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_28E_00001 experiment_temperature 295.0 M_28E_00001 publication_doi 10.1039/p29840001611 M_28E_00001 r_factor 4.1 M_28E_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_28E_00001 OAB O 0 3.410 11.020 13.158 1 M_28E_00001 CAT C 0 2.513 10.012 12.911 2 M_28E_00001 CAK C 0 1.242 10.398 12.516 3 M_28E_00001 CAY C 0 0.311 9.415 12.220 4 M_28E_00001 OAG O 0 -0.973 9.720 11.867 5 M_28E_00001 CBD C 0 0.611 8.045 12.311 6 M_28E_00001 CAP C 0 -0.405 7.003 11.956 7 M_28E_00001 CAN C 0 2.851 8.674 13.058 8 M_28E_00001 CBC C 0 1.894 7.717 12.753 9 M_28E_00001 OAR O 0 2.308 6.400 12.876 10 M_28E_00001 CBF C 0 1.277 5.388 12.844 11 M_28E_00001 CBE C 0 0.282 5.669 11.718 12 M_28E_00001 OAQ O 0 0.914 5.605 10.437 13 M_28E_00001 CBA C 0 1.953 4.050 12.709 14 M_28E_00001 CAO C 0 1.313 2.924 13.224 15 M_28E_00001 CAV C 0 1.845 1.665 13.045 16 M_28E_00001 OAD O 0 1.278 0.510 13.533 17 M_28E_00001 CAU C 0 3.039 1.516 12.347 18 M_28E_00001 OAC O 0 3.602 0.283 12.131 19 M_28E_00001 CAI C 0 3.687 2.629 11.847 20 M_28E_00001 CAJ C 0 3.149 3.894 12.019 21 M_28E_00001 H1 H 0 4.132 10.646 13.449 22 M_28E_00001 H2 H 0 1.093 11.364 12.579 23 M_28E_00001 H3 H 0 -0.986 10.460 11.695 24 M_28E_00001 H4 H 0 -0.798 7.284 11.281 25 M_28E_00001 H5 H 0 -1.073 6.858 12.750 26 M_28E_00001 H6 H 0 3.716 8.413 13.378 27 M_28E_00001 H7 H 0 0.818 5.396 13.706 28 M_28E_00001 H8 H 0 0.382 4.904 11.709 29 M_28E_00001 H9 H 0 1.469 6.154 10.226 30 M_28E_00001 H10 H 0 0.429 3.004 13.763 31 M_28E_00001 H11 H 0 0.523 0.758 14.205 32 M_28E_00001 H12 H 0 3.260 -0.199 12.693 33 M_28E_00001 H13 H 0 4.474 2.539 11.495 34 M_28E_00001 H14 H 0 3.535 4.705 11.738 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_28E_00001 OAG CAY SING 1 M_28E_00001 CAY CAK DOUB 2 M_28E_00001 CAY CBD SING 3 M_28E_00001 CAK CAT SING 4 M_28E_00001 CAP CBD SING 5 M_28E_00001 CAP CBE SING 6 M_28E_00001 CBD CBC DOUB 7 M_28E_00001 CAT OAB SING 8 M_28E_00001 CAT CAN DOUB 9 M_28E_00001 OAQ CBE SING 10 M_28E_00001 CBE CBF SING 11 M_28E_00001 CBC CAN SING 12 M_28E_00001 CBC OAR SING 13 M_28E_00001 CBF OAR SING 14 M_28E_00001 CBF CBA SING 15 M_28E_00001 CBA CAJ DOUB 16 M_28E_00001 CBA CAO SING 17 M_28E_00001 CAJ CAI SING 18 M_28E_00001 CAO CAV DOUB 19 M_28E_00001 CAI CAU DOUB 20 M_28E_00001 CAV CAU SING 21 M_28E_00001 CAV OAD SING 22 M_28E_00001 CAU OAC SING 23 M_28E_00001 OAB H1 SING 24 M_28E_00001 CAK H2 SING 25 M_28E_00001 OAG H3 SING 26 M_28E_00001 CAP H4 SING 27 M_28E_00001 CAP H5 SING 28 M_28E_00001 CAN H6 SING 29 M_28E_00001 CBF H7 SING 30 M_28E_00001 CBE H8 SING 31 M_28E_00001 OAQ H9 SING 32 M_28E_00001 CAO H10 SING 33 M_28E_00001 OAD H11 SING 34 M_28E_00001 OAC H12 SING 35 M_28E_00001 CAI H13 SING 36 M_28E_00001 CAJ H14 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_28E_00001 SMILES 'c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O' M_28E_00001 SMILES_CANONICAL 'c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O' M_28E_00001 InChI ;InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 ; M_28E_00001 InChIKey PFTAWBLQPZVEMU-UKRRQHHQSA-N # _pdbx_chem_comp_model_audit.model_id M_28E_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_297_00001 # _pdbx_chem_comp_model.id M_297_00001 _pdbx_chem_comp_model.comp_id 297 # _pdbx_chem_comp_model_reference.model_id M_297_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UJONUD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_297_00001 experiment_temperature 290.0 M_297_00001 publication_doi None M_297_00001 r_factor 3.58 M_297_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_297_00001 N1 N 0 3.214 3.411 8.810 1 M_297_00001 C2 C 0 3.814 3.332 10.145 2 M_297_00001 C3 C 0 3.265 2.245 11.049 3 M_297_00001 C4 C 0 3.880 2.214 12.440 4 M_297_00001 C5 C 0 3.310 1.130 13.339 5 M_297_00001 C6 C 0 3.891 1.104 14.743 6 M_297_00001 C7 C 0 3.309 0.016 15.629 7 M_297_00001 C8 C 0 3.880 -0.016 17.035 8 M_297_00001 C9 C 0 3.298 -1.104 17.921 9 M_297_00001 C10 C 0 3.878 -1.130 19.325 10 M_297_00001 C11 C 0 3.309 -2.214 20.224 11 M_297_00001 C12 C 0 3.924 -2.245 21.615 12 M_297_00001 C13 C 0 3.375 -3.332 22.519 13 M_297_00001 N14 N 0 3.975 -3.411 23.854 14 M_297_00001 HN1 H 0 2.351 3.557 8.904 15 M_297_00001 HN1A H 0 3.343 2.546 8.388 16 M_297_00001 H2 H 0 4.768 3.193 10.044 17 M_297_00001 H2A H 0 3.691 4.188 10.586 18 M_297_00001 H3 H 0 2.307 2.367 11.135 19 M_297_00001 H3A H 0 3.413 1.384 10.626 20 M_297_00001 H4 H 0 4.837 2.080 12.357 21 M_297_00001 H4A H 0 3.740 3.076 12.863 22 M_297_00001 H5 H 0 3.468 0.269 12.922 23 M_297_00001 H5A H 0 2.351 1.253 13.402 24 M_297_00001 H6 H 0 3.734 1.965 15.163 25 M_297_00001 H6A H 0 4.850 0.977 14.682 26 M_297_00001 H7 H 0 2.349 0.142 15.685 27 M_297_00001 H7A H 0 3.467 -0.844 15.208 28 M_297_00001 H8 H 0 3.722 0.844 17.456 29 M_297_00001 H8A H 0 4.840 -0.142 16.979 30 M_297_00001 H9 H 0 2.339 -0.977 17.982 31 M_297_00001 H9A H 0 3.455 -1.965 17.501 32 M_297_00001 H10 H 0 4.838 -1.253 19.262 33 M_297_00001 H10A H 0 3.720 -0.269 19.742 34 M_297_00001 H11 H 0 3.449 -3.076 19.801 35 M_297_00001 H11A H 0 2.351 -2.080 20.307 36 M_297_00001 H12 H 0 3.776 -1.384 22.038 37 M_297_00001 H12A H 0 4.882 -2.367 21.529 38 M_297_00001 H13 H 0 3.498 -4.188 22.078 39 M_297_00001 H13A H 0 2.420 -3.193 22.620 40 M_297_00001 HN14 H 0 3.846 -2.546 24.276 41 M_297_00001 HN1B H 0 4.838 -3.557 23.760 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_297_00001 N1 C2 SING 1 M_297_00001 C2 C3 SING 2 M_297_00001 C3 C4 SING 3 M_297_00001 C4 C5 SING 4 M_297_00001 C5 C6 SING 5 M_297_00001 C6 C7 SING 6 M_297_00001 C7 C8 SING 7 M_297_00001 C8 C9 SING 8 M_297_00001 C9 C10 SING 9 M_297_00001 C10 C11 SING 10 M_297_00001 C11 C12 SING 11 M_297_00001 C12 C13 SING 12 M_297_00001 C13 N14 SING 13 M_297_00001 N1 HN1 SING 14 M_297_00001 N1 HN1A SING 15 M_297_00001 C2 H2 SING 16 M_297_00001 C2 H2A SING 17 M_297_00001 C3 H3 SING 18 M_297_00001 C3 H3A SING 19 M_297_00001 C4 H4 SING 20 M_297_00001 C4 H4A SING 21 M_297_00001 C5 H5 SING 22 M_297_00001 C5 H5A SING 23 M_297_00001 C6 H6 SING 24 M_297_00001 C6 H6A SING 25 M_297_00001 C7 H7 SING 26 M_297_00001 C7 H7A SING 27 M_297_00001 C8 H8 SING 28 M_297_00001 C8 H8A SING 29 M_297_00001 C9 H9 SING 30 M_297_00001 C9 H9A SING 31 M_297_00001 C10 H10 SING 32 M_297_00001 C10 H10A SING 33 M_297_00001 C11 H11 SING 34 M_297_00001 C11 H11A SING 35 M_297_00001 C12 H12 SING 36 M_297_00001 C12 H12A SING 37 M_297_00001 C13 H13 SING 38 M_297_00001 C13 H13A SING 39 M_297_00001 N14 HN14 SING 40 M_297_00001 N14 HN1B SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_297_00001 SMILES 'C(CCCCCCN)CCCCCN' M_297_00001 SMILES_CANONICAL 'C(CCCCCCN)CCCCCN' M_297_00001 InChI InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2 M_297_00001 InChIKey QFTYSVGGYOXFRQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_297_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_29N_00001 # _pdbx_chem_comp_model.id M_29N_00001 _pdbx_chem_comp_model.comp_id 29N # _pdbx_chem_comp_model_reference.model_id M_29N_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NUHZOF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_29N_00001 experiment_temperature 295.0 M_29N_00001 publication_doi None M_29N_00001 r_factor 4.2 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_29N_00001 N1 N 0 -1.275 7.491 0.573 1 M_29N_00001 C2 C 0 -0.196 8.359 0.128 2 M_29N_00001 N3 N 0 1.084 7.823 0.573 3 M_29N_00001 C4 C 0 1.295 6.454 0.128 4 M_29N_00001 N5 N 0 0.191 5.614 0.573 5 M_29N_00001 C6 C 0 -1.100 6.115 0.128 6 M_29N_00001 C7 C 0 -2.063 7.766 1.656 7 M_29N_00001 C8 C 0 -2.184 9.205 2.093 8 M_29N_00001 O9 O 0 -2.687 6.876 2.212 9 M_29N_00001 C10 C 0 0.348 4.795 1.656 10 M_29N_00001 C11 C 0 -0.839 3.970 2.093 11 M_29N_00001 O12 O 0 1.430 4.700 2.212 12 M_29N_00001 C13 C 0 1.715 8.368 1.656 13 M_29N_00001 C14 C 0 3.023 7.753 2.093 14 M_29N_00001 O15 O 0 1.257 9.353 2.212 15 M_29N_00001 C16 C 0 -3.287 9.429 3.075 16 M_29N_00001 C19 C 0 -0.481 2.903 3.075 17 M_29N_00001 C25 C 0 3.768 8.596 3.075 18 M_29N_00001 H1 H 0 -0.337 9.364 0.552 19 M_29N_00001 H2 H 0 -0.204 8.419 -0.970 20 M_29N_00001 H3 H 0 1.352 6.432 -0.970 21 M_29N_00001 H4 H 0 2.237 6.074 0.552 22 M_29N_00001 H5 H 0 -1.899 5.490 0.552 23 M_29N_00001 H6 H 0 -1.147 6.078 -0.970 24 M_29N_00001 H7 H 0 -2.375 9.826 1.205 25 M_29N_00001 H8 H 0 -1.235 9.511 2.557 26 M_29N_00001 H9 H 0 -1.578 4.639 2.557 27 M_29N_00001 H10 H 0 -1.280 3.495 1.205 28 M_29N_00001 H11 H 0 3.655 7.608 1.205 29 M_29N_00001 H12 H 0 2.813 6.778 2.557 30 M_29N_00001 H13 H 0 -3.322 10.493 3.351 31 M_29N_00001 H14 H 0 -4.246 9.137 2.622 32 M_29N_00001 H15 H 0 -3.106 8.822 3.974 33 M_29N_00001 H16 H 0 -1.385 2.341 3.351 34 M_29N_00001 H17 H 0 0.252 2.219 2.622 35 M_29N_00001 H18 H 0 -0.046 3.363 3.974 36 M_29N_00001 H19 H 0 3.152 8.743 3.974 37 M_29N_00001 H20 H 0 3.994 9.573 2.622 38 M_29N_00001 H21 H 0 4.707 8.095 3.351 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_29N_00001 C25 C14 SING 1 M_29N_00001 O15 C13 DOUB 2 M_29N_00001 C14 C13 SING 3 M_29N_00001 C13 N3 SING 4 M_29N_00001 C16 C8 SING 5 M_29N_00001 C8 C7 SING 6 M_29N_00001 N3 C2 SING 7 M_29N_00001 N3 C4 SING 8 M_29N_00001 C2 N1 SING 9 M_29N_00001 C7 N1 SING 10 M_29N_00001 C7 O9 DOUB 11 M_29N_00001 N1 C6 SING 12 M_29N_00001 C4 N5 SING 13 M_29N_00001 C19 C11 SING 14 M_29N_00001 N5 C6 SING 15 M_29N_00001 N5 C10 SING 16 M_29N_00001 C11 C10 SING 17 M_29N_00001 C10 O12 DOUB 18 M_29N_00001 C2 H1 SING 19 M_29N_00001 C2 H2 SING 20 M_29N_00001 C4 H3 SING 21 M_29N_00001 C4 H4 SING 22 M_29N_00001 C6 H5 SING 23 M_29N_00001 C6 H6 SING 24 M_29N_00001 C8 H7 SING 25 M_29N_00001 C8 H8 SING 26 M_29N_00001 C11 H9 SING 27 M_29N_00001 C11 H10 SING 28 M_29N_00001 C14 H11 SING 29 M_29N_00001 C14 H12 SING 30 M_29N_00001 C16 H13 SING 31 M_29N_00001 C16 H14 SING 32 M_29N_00001 C16 H15 SING 33 M_29N_00001 C19 H16 SING 34 M_29N_00001 C19 H17 SING 35 M_29N_00001 C19 H18 SING 36 M_29N_00001 C25 H19 SING 37 M_29N_00001 C25 H20 SING 38 M_29N_00001 C25 H21 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_29N_00001 SMILES 'CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC' M_29N_00001 SMILES_CANONICAL 'CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC' M_29N_00001 InChI ;InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3 ; M_29N_00001 InChIKey AEPJNZPJFYDQLM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_29N_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2A7_00001 # _pdbx_chem_comp_model.id M_2A7_00001 _pdbx_chem_comp_model.comp_id 2A7 # _pdbx_chem_comp_model_reference.model_id M_2A7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ABELEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2A7_00001 experiment_temperature 173.0 M_2A7_00001 publication_doi 10.1021/ja001239i M_2A7_00001 r_factor 3.25 M_2A7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2A7_00001 C7 C 0 3.838 5.405 3.256 1 M_2A7_00001 O3 O 0 3.911 4.952 1.905 2 M_2A7_00001 C6 C 0 3.488 3.666 1.650 3 M_2A7_00001 C5 C 0 3.548 3.281 0.315 4 M_2A7_00001 C3 C 0 3.181 1.991 -0.027 5 M_2A7_00001 O1 O 0 3.256 1.621 -1.336 6 M_2A7_00001 C1 C 0 2.749 1.098 0.948 7 M_2A7_00001 C2 C 0 2.660 1.518 2.264 8 M_2A7_00001 C4 C 0 3.042 2.804 2.641 9 M_2A7_00001 O8 O 0 2.193 0.696 3.245 10 M_2A7_00001 H71C H 0 4.164 6.328 3.310 11 M_2A7_00001 H72C H 0 4.392 4.829 3.824 12 M_2A7_00001 H73C H 0 2.907 5.370 3.563 13 M_2A7_00001 H5 H 0 3.836 3.894 -0.352 14 M_2A7_00001 H4 H 0 2.999 3.082 3.548 15 M_2A7_00001 H1 H 0 2.936 0.850 -1.428 16 M_2A7_00001 HA H 0 2.516 0.208 0.712 17 M_2A7_00001 H8 H 0 1.926 -0.024 2.903 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2A7_00001 C7 O3 SING 1 M_2A7_00001 O3 C6 SING 2 M_2A7_00001 C6 C5 SING 3 M_2A7_00001 C6 C4 DOUB 4 M_2A7_00001 C5 C3 DOUB 5 M_2A7_00001 C3 O1 SING 6 M_2A7_00001 C3 C1 SING 7 M_2A7_00001 C1 C2 DOUB 8 M_2A7_00001 C2 C4 SING 9 M_2A7_00001 C2 O8 SING 10 M_2A7_00001 C7 H71C SING 11 M_2A7_00001 C7 H72C SING 12 M_2A7_00001 C7 H73C SING 13 M_2A7_00001 C5 H5 SING 14 M_2A7_00001 C4 H4 SING 15 M_2A7_00001 O1 H1 SING 16 M_2A7_00001 C1 HA SING 17 M_2A7_00001 O8 H8 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2A7_00001 SMILES 'COc1cc(cc(c1)O)O' M_2A7_00001 SMILES_CANONICAL 'COc1cc(cc(c1)O)O' M_2A7_00001 InChI 'InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3' M_2A7_00001 InChIKey HDVRLUFGYQYLFJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2A7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2AC_00001 # _pdbx_chem_comp_model.id M_2AC_00001 _pdbx_chem_comp_model.comp_id 2AC # _pdbx_chem_comp_model_reference.model_id M_2AC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GEBVAK01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2AC_00001 experiment_temperature 120.0 M_2AC_00001 publication_doi 10.1021/ja042738c M_2AC_00001 r_factor 3.9 M_2AC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2AC_00001 N N 0 -1.428 3.225 12.837 1 M_2AC_00001 O O 0 0.525 2.029 11.415 2 M_2AC_00001 C1 C 0 -0.626 2.238 13.456 3 M_2AC_00001 C2 C 0 0.352 1.583 12.693 4 M_2AC_00001 C3 C 0 1.073 0.537 13.255 5 M_2AC_00001 C4 C 0 0.834 0.138 14.568 6 M_2AC_00001 C5 C 0 -0.119 0.789 15.352 7 M_2AC_00001 C6 C 0 -0.845 1.834 14.771 8 M_2AC_00001 C8 C 0 -0.361 0.398 16.788 9 M_2AC_00001 HN1 H 0 -1.876 3.700 13.460 10 M_2AC_00001 HN2 H 0 -0.991 3.760 12.308 11 M_2AC_00001 HO H 0 1.066 1.464 10.969 12 M_2AC_00001 H3 H 0 1.704 0.064 12.712 13 M_2AC_00001 H4 H 0 1.360 -0.617 14.917 14 M_2AC_00001 H6 H 0 -1.531 2.300 15.289 15 M_2AC_00001 H81 H 0 0.383 0.640 17.368 16 M_2AC_00001 H82 H 0 -1.103 0.940 17.188 17 M_2AC_00001 H83 H 0 -0.586 -0.532 16.907 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2AC_00001 N C1 SING 1 M_2AC_00001 N HN1 SING 2 M_2AC_00001 N HN2 SING 3 M_2AC_00001 O C2 SING 4 M_2AC_00001 O HO SING 5 M_2AC_00001 C1 C2 DOUB 6 M_2AC_00001 C1 C6 SING 7 M_2AC_00001 C2 C3 SING 8 M_2AC_00001 C3 C4 DOUB 9 M_2AC_00001 C3 H3 SING 10 M_2AC_00001 C4 C5 SING 11 M_2AC_00001 C4 H4 SING 12 M_2AC_00001 C5 C6 DOUB 13 M_2AC_00001 C5 C8 SING 14 M_2AC_00001 C6 H6 SING 15 M_2AC_00001 C8 H81 SING 16 M_2AC_00001 C8 H82 SING 17 M_2AC_00001 C8 H83 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2AC_00001 SMILES 'Cc1ccc(c(c1)N)O' M_2AC_00001 SMILES_CANONICAL 'Cc1ccc(c(c1)N)O' M_2AC_00001 InChI 'InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3' M_2AC_00001 InChIKey ZMXYNJXDULEQCK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2AC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2AE_00001 # _pdbx_chem_comp_model.id M_2AE_00001 _pdbx_chem_comp_model.comp_id 2AE # _pdbx_chem_comp_model_reference.model_id M_2AE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DATFAH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2AE_00001 experiment_temperature 293.0 M_2AE_00001 publication_doi 10.1021/cg201140g M_2AE_00001 r_factor 5.13 M_2AE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2AE_00001 C1 C 0 1.888 1.800 4.219 1 M_2AE_00001 C6 C 0 1.190 1.862 5.444 2 M_2AE_00001 C5 C 0 -0.209 1.916 5.414 3 M_2AE_00001 C4 C 0 -0.898 1.897 4.236 4 M_2AE_00001 C3 C 0 -0.229 1.830 3.037 5 M_2AE_00001 C2 C 0 1.135 1.791 3.035 6 M_2AE_00001 C C 0 3.373 1.747 4.181 7 M_2AE_00001 O1 O 0 4.031 1.739 5.230 8 M_2AE_00001 N N 0 4.002 1.705 3.017 9 M_2AE_00001 N2 N 0 1.811 1.865 6.661 10 M_2AE_00001 H2 H 0 1.582 1.758 2.220 11 M_2AE_00001 H3 H 0 -0.701 1.812 2.235 12 M_2AE_00001 H4 H 0 -1.828 1.928 4.247 13 M_2AE_00001 H5 H 0 -0.679 1.966 6.215 14 M_2AE_00001 H21N H 0 2.667 1.777 6.661 15 M_2AE_00001 H22N H 0 1.346 1.915 7.381 16 M_2AE_00001 HN1 H 0 3.588 1.702 2.262 17 M_2AE_00001 HN2 H 0 4.860 1.699 2.953 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2AE_00001 C1 C2 DOUB 1 M_2AE_00001 C1 C6 SING 2 M_2AE_00001 C1 C SING 3 M_2AE_00001 C2 C3 SING 4 M_2AE_00001 C3 C4 DOUB 5 M_2AE_00001 C4 C5 SING 6 M_2AE_00001 C5 C6 DOUB 7 M_2AE_00001 C6 N2 SING 8 M_2AE_00001 C O1 DOUB 9 M_2AE_00001 C N SING 10 M_2AE_00001 C2 H2 SING 11 M_2AE_00001 C3 H3 SING 12 M_2AE_00001 C4 H4 SING 13 M_2AE_00001 C5 H5 SING 14 M_2AE_00001 N2 H21N SING 15 M_2AE_00001 N2 H22N SING 16 M_2AE_00001 N HN1 SING 17 M_2AE_00001 N HN2 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2AE_00001 SMILES 'c1ccc(c(c1)C(=O)N)N' M_2AE_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)N)N' M_2AE_00001 InChI 'InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)' M_2AE_00001 InChIKey PXBFMLJZNCDSMP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2AE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2AF_00001 # _pdbx_chem_comp_model.id M_2AF_00001 _pdbx_chem_comp_model.comp_id 2AF # _pdbx_chem_comp_model_reference.model_id M_2AF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMPHOM02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2AF_00001 experiment_temperature 295.0 M_2AF_00001 publication_doi 10.1007/BF01210386 M_2AF_00001 r_factor 2.3 M_2AF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2AF_00001 N N 0 1.556 5.843 7.195 1 M_2AF_00001 O O 0 0.075 7.736 6.022 2 M_2AF_00001 C1 C 0 2.159 6.668 6.214 3 M_2AF_00001 C2 C 0 1.363 7.618 5.569 4 M_2AF_00001 C3 C 0 1.884 8.369 4.539 5 M_2AF_00001 C4 C 0 3.188 8.187 4.131 6 M_2AF_00001 C5 C 0 3.984 7.256 4.764 7 M_2AF_00001 C6 C 0 3.466 6.497 5.802 8 M_2AF_00001 HN1 H 0 0.948 6.337 7.758 9 M_2AF_00001 HN2 H 0 2.192 5.387 7.671 10 M_2AF_00001 HO H 0 -0.435 8.374 5.410 11 M_2AF_00001 H3 H 0 1.264 9.005 4.067 12 M_2AF_00001 H4 H 0 3.535 8.707 3.384 13 M_2AF_00001 H5 H 0 4.878 7.120 4.468 14 M_2AF_00001 H6 H 0 4.010 5.814 6.305 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2AF_00001 N C1 SING 1 M_2AF_00001 N HN1 SING 2 M_2AF_00001 N HN2 SING 3 M_2AF_00001 O C2 SING 4 M_2AF_00001 O HO SING 5 M_2AF_00001 C1 C2 DOUB 6 M_2AF_00001 C1 C6 SING 7 M_2AF_00001 C2 C3 SING 8 M_2AF_00001 C3 C4 DOUB 9 M_2AF_00001 C3 H3 SING 10 M_2AF_00001 C4 C5 SING 11 M_2AF_00001 C4 H4 SING 12 M_2AF_00001 C5 C6 DOUB 13 M_2AF_00001 C5 H5 SING 14 M_2AF_00001 C6 H6 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2AF_00001 SMILES 'c1ccc(c(c1)N)O' M_2AF_00001 SMILES_CANONICAL 'c1ccc(c(c1)N)O' M_2AF_00001 InChI 'InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2' M_2AF_00001 InChIKey CDAWCLOXVUBKRW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2AF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2AP_00001 # _pdbx_chem_comp_model.id M_2AP_00001 _pdbx_chem_comp_model.comp_id 2AP # _pdbx_chem_comp_model_reference.model_id M_2AP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WABHIS01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2AP_00001 experiment_temperature 100.0 M_2AP_00001 publication_doi None M_2AP_00001 r_factor 1.55 M_2AP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2AP_00001 N1 N 1 0.850 5.459 6.173 1 M_2AP_00001 C2 C 0 0.183 4.290 6.023 2 M_2AP_00001 C3 C 0 -0.676 3.887 7.071 3 M_2AP_00001 C4 C 0 -0.790 4.665 8.189 4 M_2AP_00001 C5 C 0 -0.055 5.864 8.316 5 M_2AP_00001 C6 C 0 0.752 6.236 7.289 6 M_2AP_00001 N N 0 0.377 3.567 4.923 7 M_2AP_00001 HN1 H 0 1.372 5.731 5.518 8 M_2AP_00001 H3 H 0 -1.172 3.081 6.999 9 M_2AP_00001 H4 H 0 -1.371 4.396 8.891 10 M_2AP_00001 H5 H 0 -0.123 6.396 9.100 11 M_2AP_00001 H6 H 0 1.252 7.042 7.348 12 M_2AP_00001 HN1A H 0 -0.052 2.806 4.816 13 M_2AP_00001 HN2 H 0 0.933 3.850 4.303 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2AP_00001 N1 C2 SING 1 M_2AP_00001 N1 C6 DOUB 2 M_2AP_00001 N1 HN1 SING 3 M_2AP_00001 C2 C3 DOUB 4 M_2AP_00001 C2 N SING 5 M_2AP_00001 C3 C4 SING 6 M_2AP_00001 C3 H3 SING 7 M_2AP_00001 C4 C5 DOUB 8 M_2AP_00001 C4 H4 SING 9 M_2AP_00001 C5 C6 SING 10 M_2AP_00001 C5 H5 SING 11 M_2AP_00001 C6 H6 SING 12 M_2AP_00001 N HN1A SING 13 M_2AP_00001 N HN2 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2AP_00001 SMILES 'c1cc[nH+]c(c1)N' M_2AP_00001 SMILES_CANONICAL 'c1cc[nH+]c(c1)N' M_2AP_00001 InChI 'InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)/p+1' M_2AP_00001 InChIKey ICSNLGPSRYBMBD-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_2AP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2BM_00001 # _pdbx_chem_comp_model.id M_2BM_00001 _pdbx_chem_comp_model.comp_id 2BM # _pdbx_chem_comp_model_reference.model_id M_2BM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FOFSEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2BM_00001 experiment_temperature 223.0 M_2BM_00001 publication_doi 10.1016/j.jorganchem.2004.09.037 M_2BM_00001 r_factor 3.36 M_2BM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2BM_00001 C C 0 7.138 -0.393 6.928 1 M_2BM_00001 BR1 BR 0 7.083 0.852 5.456 2 M_2BM_00001 BR2 BR 0 7.123 0.458 8.592 3 M_2BM_00001 H1 H 0 6.368 -0.994 6.870 4 M_2BM_00001 H2 H 0 7.948 -0.938 6.856 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2BM_00001 C BR1 SING 1 M_2BM_00001 C BR2 SING 2 M_2BM_00001 C H1 SING 3 M_2BM_00001 C H2 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2BM_00001 SMILES 'C(Br)Br' M_2BM_00001 SMILES_CANONICAL 'C(Br)Br' M_2BM_00001 InChI InChI=1S/CH2Br2/c2-1-3/h1H2 M_2BM_00001 InChIKey FJBFPHVGVWTDIP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2BM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2BP_00001 # _pdbx_chem_comp_model.id M_2BP_00001 _pdbx_chem_comp_model.comp_id 2BP # _pdbx_chem_comp_model_reference.model_id M_2BP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MIMWAH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2BP_00001 experiment_temperature 150.0 M_2BP_00001 publication_doi None M_2BP_00001 r_factor 5.21 M_2BP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2BP_00001 N9 N 0 1.515 2.833 6.232 1 M_2BP_00001 C8 C 0 1.493 1.648 5.554 2 M_2BP_00001 N7 N 0 0.950 1.721 4.359 3 M_2BP_00001 C5 C 0 0.592 3.062 4.236 4 M_2BP_00001 C6 C 0 -0.027 3.809 3.250 5 M_2BP_00001 N1 N 0 -0.230 5.115 3.426 6 M_2BP_00001 C2 C 0 0.173 5.687 4.599 7 M_2BP_00001 N2 N 0 -0.024 7.025 4.711 8 M_2BP_00001 N3 N 0 0.769 5.060 5.630 9 M_2BP_00001 C4 C 0 0.951 3.763 5.402 10 M_2BP_00001 H8 H 0 1.840 0.840 5.913 11 M_2BP_00001 H6 H 0 -0.307 3.392 2.445 12 M_2BP_00001 HN2 H 0 -0.652 7.421 4.193 13 M_2BP_00001 HN2A H 0 0.048 7.381 5.545 14 M_2BP_00001 HN9 H 0 1.837 2.973 7.048 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2BP_00001 C8 N9 SING 1 M_2BP_00001 N9 C4 SING 2 M_2BP_00001 C8 N7 DOUB 3 M_2BP_00001 C8 H8 SING 4 M_2BP_00001 N7 C5 SING 5 M_2BP_00001 C5 C4 DOUB 6 M_2BP_00001 C5 C6 SING 7 M_2BP_00001 C6 N1 DOUB 8 M_2BP_00001 C6 H6 SING 9 M_2BP_00001 N1 C2 SING 10 M_2BP_00001 N3 C2 DOUB 11 M_2BP_00001 C2 N2 SING 12 M_2BP_00001 N2 HN2 SING 13 M_2BP_00001 N2 HN2A SING 14 M_2BP_00001 C4 N3 SING 15 M_2BP_00001 N9 HN9 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2BP_00001 SMILES 'c1c2c([nH]cn2)nc(n1)N' M_2BP_00001 SMILES_CANONICAL 'c1c2c([nH]cn2)nc(n1)N' M_2BP_00001 InChI 'InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)' M_2BP_00001 InChIKey MWBWWFOAEOYUST-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2BP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2C9_00001 # _pdbx_chem_comp_model.id M_2C9_00001 _pdbx_chem_comp_model.comp_id 2C9 # _pdbx_chem_comp_model_reference.model_id M_2C9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EDUXOS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2C9_00001 experiment_temperature 291.0 M_2C9_00001 publication_doi 10.1107/S1600536812046120 M_2C9_00001 r_factor 4.49 M_2C9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2C9_00001 CAA C 0 1.218 2.576 2.591 1 M_2C9_00001 CAG C 0 2.240 3.423 1.894 2 M_2C9_00001 CAE C 0 1.867 4.289 0.873 3 M_2C9_00001 CAD C 0 2.783 5.086 0.232 4 M_2C9_00001 CAF C 0 4.106 5.023 0.598 5 M_2C9_00001 CAH C 0 4.525 4.168 1.608 6 M_2C9_00001 NAB N 0 5.860 4.127 2.034 7 M_2C9_00001 CAI C 0 3.578 3.367 2.273 8 M_2C9_00001 NAC N 0 4.046 2.483 3.266 9 M_2C9_00001 H1 H 0 1.194 2.894 3.546 10 M_2C9_00001 H2 H 0 1.472 1.628 2.501 11 M_2C9_00001 H3 H 0 0.340 2.701 2.160 12 M_2C9_00001 H4 H 0 0.973 4.330 0.619 13 M_2C9_00001 H5 H 0 2.510 5.663 -0.444 14 M_2C9_00001 H6 H 0 4.728 5.560 0.163 15 M_2C9_00001 H7 H 0 6.457 4.599 1.541 16 M_2C9_00001 H8 H 0 6.163 3.318 2.245 17 M_2C9_00001 H9 H 0 4.739 2.701 3.701 18 M_2C9_00001 H10 H 0 3.421 1.983 3.670 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2C9_00001 CAF CAD DOUB 1 M_2C9_00001 CAF CAH SING 2 M_2C9_00001 CAD CAE SING 3 M_2C9_00001 NAB CAH SING 4 M_2C9_00001 CAH CAI DOUB 5 M_2C9_00001 CAE CAG DOUB 6 M_2C9_00001 CAI CAG SING 7 M_2C9_00001 CAI NAC SING 8 M_2C9_00001 CAG CAA SING 9 M_2C9_00001 CAA H1 SING 10 M_2C9_00001 CAA H2 SING 11 M_2C9_00001 CAA H3 SING 12 M_2C9_00001 CAE H4 SING 13 M_2C9_00001 CAD H5 SING 14 M_2C9_00001 CAF H6 SING 15 M_2C9_00001 NAB H7 SING 16 M_2C9_00001 NAB H8 SING 17 M_2C9_00001 NAC H9 SING 18 M_2C9_00001 NAC H10 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2C9_00001 SMILES 'Cc1cccc(c1N)N' M_2C9_00001 SMILES_CANONICAL 'Cc1cccc(c1N)N' M_2C9_00001 InChI 'InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3' M_2C9_00001 InChIKey AXNUJYHFQHQZBE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2C9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2CH_00001 # _pdbx_chem_comp_model.id M_2CH_00001 _pdbx_chem_comp_model.comp_id 2CH # _pdbx_chem_comp_model_reference.model_id M_2CH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WANMUU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2CH_00001 experiment_temperature 100.0 M_2CH_00001 publication_doi 10.1021/cg049647b M_2CH_00001 r_factor 2.74 M_2CH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2CH_00001 C1 C 0 0.583 2.346 3.189 1 M_2CH_00001 C2 C 0 1.487 2.721 4.177 2 M_2CH_00001 C3 C 0 2.066 3.987 4.154 3 M_2CH_00001 C4 C 0 1.737 4.884 3.150 4 M_2CH_00001 C5 C 0 0.832 4.520 2.159 5 M_2CH_00001 C6 C 0 0.264 3.258 2.187 6 M_2CH_00001 O O 0 -0.015 1.113 3.189 7 M_2CH_00001 CL8 CL 0 -0.873 2.804 0.957 8 M_2CH_00001 H2 H 0 1.709 2.112 4.871 9 M_2CH_00001 H3 H 0 2.687 4.237 4.828 10 M_2CH_00001 H4 H 0 2.131 5.748 3.138 11 M_2CH_00001 H5 H 0 0.604 5.133 1.469 12 M_2CH_00001 H H 0 0.303 0.589 3.762 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2CH_00001 C1 C2 DOUB 1 M_2CH_00001 C1 C6 SING 2 M_2CH_00001 C1 O SING 3 M_2CH_00001 C2 C3 SING 4 M_2CH_00001 C2 H2 SING 5 M_2CH_00001 C3 C4 DOUB 6 M_2CH_00001 C3 H3 SING 7 M_2CH_00001 C4 C5 SING 8 M_2CH_00001 C4 H4 SING 9 M_2CH_00001 C5 C6 DOUB 10 M_2CH_00001 C5 H5 SING 11 M_2CH_00001 C6 CL8 SING 12 M_2CH_00001 O H SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2CH_00001 SMILES 'c1ccc(c(c1)O)Cl' M_2CH_00001 SMILES_CANONICAL 'c1ccc(c(c1)O)Cl' M_2CH_00001 InChI 'InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H' M_2CH_00001 InChIKey ISPYQTSUDJAMAB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2CH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2DI_00001 # _pdbx_chem_comp_model.id M_2DI_00001 _pdbx_chem_comp_model.comp_id 2DI # _pdbx_chem_comp_model_reference.model_id M_2DI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CUYDOQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2DI_00001 experiment_temperature 100.0 M_2DI_00001 publication_doi 10.1021/cg9015959 M_2DI_00001 r_factor 5.83 M_2DI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2DI_00001 N9 N 0 2.343 6.786 3.463 1 M_2DI_00001 C4 C 0 2.500 7.766 2.492 2 M_2DI_00001 N3 N 0 2.119 9.071 2.610 3 M_2DI_00001 C2 C 0 2.399 9.720 1.494 4 M_2DI_00001 N1 N 0 2.982 9.199 0.394 5 M_2DI_00001 C6 C 0 3.378 7.866 0.264 6 M_2DI_00001 O6 O 0 3.894 7.483 -0.789 7 M_2DI_00001 C5 C 0 3.100 7.136 1.445 8 M_2DI_00001 N7 N 0 3.322 5.812 1.696 9 M_2DI_00001 C8 C 0 2.869 5.635 2.927 10 M_2DI_00001 "C5'" C 0 4.598 5.660 6.589 11 M_2DI_00001 "O5'" O 0 4.959 5.127 5.355 12 M_2DI_00001 "C4'" C 0 3.152 6.157 6.631 13 M_2DI_00001 "O4'" O 0 2.967 7.263 5.707 14 M_2DI_00001 "C1'" C 0 1.864 7.032 4.857 15 M_2DI_00001 "C2'" C 0 1.099 5.839 5.450 16 M_2DI_00001 "C3'" C 0 2.159 5.087 6.223 17 M_2DI_00001 H2 H 0 2.173 10.623 1.462 18 M_2DI_00001 HN1 H 0 3.293 9.881 -0.289 19 M_2DI_00001 H8 H 0 2.903 4.823 3.379 20 M_2DI_00001 "H5'1" H 0 4.718 4.983 7.272 21 M_2DI_00001 "H5'2" H 0 5.191 6.399 6.797 22 M_2DI_00001 "H5'" H 0 5.467 5.921 4.680 23 M_2DI_00001 "H4'" H 0 2.942 6.459 7.539 24 M_2DI_00001 "H1'" H 0 1.283 7.821 4.862 25 M_2DI_00001 "H2'1" H 0 0.720 5.285 4.750 26 M_2DI_00001 "H2'2" H 0 0.387 6.139 6.037 27 M_2DI_00001 "H3'1" H 0 2.583 4.416 5.666 28 M_2DI_00001 "H3'2" H 0 1.777 4.654 7.002 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2DI_00001 N9 C4 SING 1 M_2DI_00001 N9 C8 SING 2 M_2DI_00001 N9 "C1'" SING 3 M_2DI_00001 C4 N3 SING 4 M_2DI_00001 C4 C5 DOUB 5 M_2DI_00001 N3 C2 DOUB 6 M_2DI_00001 C2 N1 SING 7 M_2DI_00001 C2 H2 SING 8 M_2DI_00001 N1 C6 SING 9 M_2DI_00001 N1 HN1 SING 10 M_2DI_00001 C6 O6 DOUB 11 M_2DI_00001 C6 C5 SING 12 M_2DI_00001 C5 N7 SING 13 M_2DI_00001 N7 C8 DOUB 14 M_2DI_00001 C8 H8 SING 15 M_2DI_00001 "C5'" "O5'" SING 16 M_2DI_00001 "C5'" "C4'" SING 17 M_2DI_00001 "C5'" "H5'1" SING 18 M_2DI_00001 "C5'" "H5'2" SING 19 M_2DI_00001 "O5'" "H5'" SING 20 M_2DI_00001 "C4'" "O4'" SING 21 M_2DI_00001 "C4'" "C3'" SING 22 M_2DI_00001 "C4'" "H4'" SING 23 M_2DI_00001 "O4'" "C1'" SING 24 M_2DI_00001 "C1'" "C2'" SING 25 M_2DI_00001 "C1'" "H1'" SING 26 M_2DI_00001 "C2'" "C3'" SING 27 M_2DI_00001 "C2'" "H2'1" SING 28 M_2DI_00001 "C2'" "H2'2" SING 29 M_2DI_00001 "C3'" "H3'1" SING 30 M_2DI_00001 "C3'" "H3'2" SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2DI_00001 SMILES 'c1[nH]c(=O)c2c(n1)n(cn2)C3CCC(O3)CO' M_2DI_00001 SMILES_CANONICAL 'c1[nH]c(=O)c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO' M_2DI_00001 InChI ;InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 ; M_2DI_00001 InChIKey BXZVVICBKDXVGW-NKWVEPMBSA-N # _pdbx_chem_comp_model_audit.model_id M_2DI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2EC_00001 # _pdbx_chem_comp_model.id M_2EC_00001 _pdbx_chem_comp_model.comp_id 2EC # _pdbx_chem_comp_model_reference.model_id M_2EC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ATEXOM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2EC_00001 experiment_temperature 293.0 M_2EC_00001 publication_doi 10.1039/b314353h M_2EC_00001 r_factor 4.32 M_2EC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2EC_00001 N6 N 0 7.583 9.339 3.114 1 M_2EC_00001 C6 C 0 7.150 10.052 2.078 2 M_2EC_00001 C5 C 0 5.795 10.175 1.748 3 M_2EC_00001 N7 N 0 4.654 9.685 2.340 4 M_2EC_00001 C4 C 0 5.481 10.939 0.649 5 M_2EC_00001 N9 N 0 4.120 10.924 0.557 6 M_2EC_00001 C8 C 0 3.680 10.169 1.597 7 M_2EC_00001 C9M C 0 3.283 11.582 -0.463 8 M_2EC_00001 N3 N 0 6.337 11.573 -0.161 9 M_2EC_00001 C50 C 0 2.974 12.979 -0.095 10 M_2EC_00001 C2 C 0 7.581 11.374 0.258 11 M_2EC_00001 N1 N 0 8.047 10.668 1.294 12 M_2EC_00001 H61N H 0 8.426 9.275 3.272 13 M_2EC_00001 H62N H 0 7.018 8.941 3.626 14 M_2EC_00001 H8 H 0 2.781 10.009 1.775 15 M_2EC_00001 H9M1 H 0 3.746 11.566 -1.314 16 M_2EC_00001 H9M2 H 0 2.453 11.089 -0.563 17 M_2EC_00001 H501 H 0 2.430 13.377 -0.778 18 M_2EC_00001 H502 H 0 3.793 13.472 -0.011 19 M_2EC_00001 H503 H 0 2.503 12.994 0.740 20 M_2EC_00001 H2 H 0 8.237 11.794 -0.251 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2EC_00001 N6 C6 SING 1 M_2EC_00001 C6 C5 SING 2 M_2EC_00001 C6 N1 DOUB 3 M_2EC_00001 C5 N7 SING 4 M_2EC_00001 C5 C4 DOUB 5 M_2EC_00001 N7 C8 DOUB 6 M_2EC_00001 C4 N9 SING 7 M_2EC_00001 C4 N3 SING 8 M_2EC_00001 N9 C8 SING 9 M_2EC_00001 N9 C9M SING 10 M_2EC_00001 C9M C50 SING 11 M_2EC_00001 N3 C2 DOUB 12 M_2EC_00001 C2 N1 SING 13 M_2EC_00001 N6 H61N SING 14 M_2EC_00001 N6 H62N SING 15 M_2EC_00001 C8 H8 SING 16 M_2EC_00001 C9M H9M1 SING 17 M_2EC_00001 C9M H9M2 SING 18 M_2EC_00001 C50 H501 SING 19 M_2EC_00001 C50 H502 SING 20 M_2EC_00001 C50 H503 SING 21 M_2EC_00001 C2 H2 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2EC_00001 SMILES CCn1cnc2c1ncnc2N M_2EC_00001 SMILES_CANONICAL CCn1cnc2c1ncnc2N M_2EC_00001 InChI 'InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)' M_2EC_00001 InChIKey MUIPLRMGAXZWSQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2EC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2EH_00001 # _pdbx_chem_comp_model.id M_2EH_00001 _pdbx_chem_comp_model.comp_id 2EH # _pdbx_chem_comp_model_reference.model_id M_2EH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NEKYOS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2EH_00001 experiment_temperature 188.0 M_2EH_00001 publication_doi 10.1039/b604148e M_2EH_00001 r_factor 5.38 M_2EH_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2EH_00001 C7 C 0 30.679 8.224 5.521 1 M_2EH_00001 C8 C 0 28.833 7.709 3.919 2 M_2EH_00001 C9 C 0 27.811 9.120 4.138 3 M_2EH_00001 C12 C 0 31.545 8.445 1.952 4 M_2EH_00001 C7A C 0 30.357 7.854 4.091 5 M_2EH_00001 O7C O 0 30.431 7.103 6.448 6 M_2EH_00001 CBA C 0 31.583 8.627 3.558 7 M_2EH_00001 CCA C 0 32.905 8.330 1.365 8 M_2EH_00001 CCB C 0 33.955 9.511 1.429 9 M_2EH_00001 H7 H 0 30.127 8.999 5.790 10 M_2EH_00001 H7A H 0 31.629 8.493 5.582 11 M_2EH_00001 H8 H 0 28.526 7.015 4.556 12 M_2EH_00001 H8A H 0 28.668 7.358 3.009 13 M_2EH_00001 H9 H 0 28.110 9.832 3.536 14 M_2EH_00001 H9A H 0 26.883 8.887 3.938 15 M_2EH_00001 H9B H 0 27.878 9.429 5.067 16 M_2EH_00001 H12 H 0 31.025 7.630 1.730 17 M_2EH_00001 H12A H 0 31.080 9.220 1.547 18 M_2EH_00001 H7AA H 0 30.669 6.903 4.042 19 M_2EH_00001 HO7C H 0 30.643 7.371 7.334 20 M_2EH_00001 HBA H 0 31.526 9.587 3.803 21 M_2EH_00001 HBAA H 0 32.421 8.254 3.932 22 M_2EH_00001 HCA H 0 32.786 8.106 0.409 23 M_2EH_00001 HCAA H 0 33.334 7.545 1.790 24 M_2EH_00001 HCB H 0 34.091 9.778 2.363 25 M_2EH_00001 HCBA H 0 34.806 9.211 1.046 26 M_2EH_00001 HCBB H 0 33.619 10.274 0.918 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2EH_00001 C7 C7A SING 1 M_2EH_00001 C7 O7C SING 2 M_2EH_00001 C8 C9 SING 3 M_2EH_00001 C8 C7A SING 4 M_2EH_00001 C12 CBA SING 5 M_2EH_00001 C12 CCA SING 6 M_2EH_00001 C7A CBA SING 7 M_2EH_00001 CCA CCB SING 8 M_2EH_00001 C7 H7 SING 9 M_2EH_00001 C7 H7A SING 10 M_2EH_00001 C8 H8 SING 11 M_2EH_00001 C8 H8A SING 12 M_2EH_00001 C9 H9 SING 13 M_2EH_00001 C9 H9A SING 14 M_2EH_00001 C9 H9B SING 15 M_2EH_00001 C12 H12 SING 16 M_2EH_00001 C12 H12A SING 17 M_2EH_00001 C7A H7AA SING 18 M_2EH_00001 O7C HO7C SING 19 M_2EH_00001 CBA HBA SING 20 M_2EH_00001 CBA HBAA SING 21 M_2EH_00001 CCA HCA SING 22 M_2EH_00001 CCA HCAA SING 23 M_2EH_00001 CCB HCB SING 24 M_2EH_00001 CCB HCBA SING 25 M_2EH_00001 CCB HCBB SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2EH_00001 SMILES 'CCCCC(CC)CO' M_2EH_00001 SMILES_CANONICAL 'CCCC[C@H](CC)CO' M_2EH_00001 InChI 'InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1' M_2EH_00001 InChIKey YIWUKEYIRIRTPP-QMMMGPOBSA-N # _pdbx_chem_comp_model_audit.model_id M_2EH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2F2_00001 # _pdbx_chem_comp_model.id M_2F2_00001 _pdbx_chem_comp_model.comp_id 2F2 # _pdbx_chem_comp_model_reference.model_id M_2F2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ABEWEK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2F2_00001 experiment_temperature 133.0 M_2F2_00001 publication_doi 10.1039/b405684a M_2F2_00001 r_factor 2.57 M_2F2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2F2_00001 C1 C 0 4.590 1.296 2.234 1 M_2F2_00001 O O 0 3.479 1.365 1.343 2 M_2F2_00001 C C 0 2.784 2.599 1.452 3 M_2F2_00001 H1 H 0 4.990 0.375 2.131 4 M_2F2_00001 H2 H 0 4.302 1.425 3.107 5 M_2F2_00001 H3 H 0 5.196 1.981 2.034 6 M_2F2_00001 H4 H 0 2.457 2.728 2.332 7 M_2F2_00001 H5 H 0 3.397 3.345 1.237 8 M_2F2_00001 H6 H 0 1.999 2.573 0.812 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2F2_00001 C O SING 1 M_2F2_00001 C1 O SING 2 M_2F2_00001 C1 H1 SING 3 M_2F2_00001 C1 H2 SING 4 M_2F2_00001 C1 H3 SING 5 M_2F2_00001 C H4 SING 6 M_2F2_00001 C H5 SING 7 M_2F2_00001 C H6 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2F2_00001 SMILES COC M_2F2_00001 SMILES_CANONICAL COC M_2F2_00001 InChI InChI=1S/C2H6O/c1-3-2/h1-2H3 M_2F2_00001 InChIKey LCGLNKUTAGEVQW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2F2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2FT_00001 # _pdbx_chem_comp_model.id M_2FT_00001 _pdbx_chem_comp_model.comp_id 2FT # _pdbx_chem_comp_model_reference.model_id M_2FT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MATSEG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2FT_00001 experiment_temperature 293.0 M_2FT_00001 publication_doi 10.1073/pnas.0502337102 M_2FT_00001 r_factor 4.39 M_2FT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2FT_00001 O01 O 0 -0.314 5.317 8.112 1 M_2FT_00001 C02 C 0 -0.842 5.239 6.912 2 M_2FT_00001 O03 O 0 -1.843 5.861 6.588 3 M_2FT_00001 C04 C 0 -0.088 4.351 5.978 4 M_2FT_00001 C05 C 0 -0.902 3.936 4.767 5 M_2FT_00001 C06 C 0 -0.061 3.282 3.708 6 M_2FT_00001 F07 F 0 0.595 2.194 4.212 7 M_2FT_00001 F08 F 0 0.924 4.130 3.292 8 M_2FT_00001 C09 C 0 -0.879 2.871 2.483 9 M_2FT_00001 O10 O 0 -0.956 3.590 1.521 10 M_2FT_00001 O11 O 0 -1.499 1.747 2.668 11 M_2FT_00001 HO01 H 0 -0.751 5.970 8.686 12 M_2FT_00001 H04 H 0 0.264 3.668 6.383 13 M_2FT_00001 H04A H 0 0.752 4.974 5.743 14 M_2FT_00001 H05 H 0 -1.679 3.255 4.999 15 M_2FT_00001 H05A H 0 -1.293 4.801 4.484 16 M_2FT_00001 HO11 H 0 -2.137 1.491 1.692 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2FT_00001 O01 C02 SING 1 M_2FT_00001 C02 O03 DOUB 2 M_2FT_00001 C02 C04 SING 3 M_2FT_00001 C04 C05 SING 4 M_2FT_00001 C05 C06 SING 5 M_2FT_00001 C06 F07 SING 6 M_2FT_00001 C06 F08 SING 7 M_2FT_00001 C06 C09 SING 8 M_2FT_00001 C09 O10 DOUB 9 M_2FT_00001 C09 O11 SING 10 M_2FT_00001 O01 HO01 SING 11 M_2FT_00001 C04 H04 SING 12 M_2FT_00001 C04 H04A SING 13 M_2FT_00001 C05 H05 SING 14 M_2FT_00001 C05 H05A SING 15 M_2FT_00001 O11 HO11 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2FT_00001 SMILES 'C(CC(C(=O)O)(F)F)C(=O)O' M_2FT_00001 SMILES_CANONICAL 'C(CC(C(=O)O)(F)F)C(=O)O' M_2FT_00001 InChI 'InChI=1S/C5H6F2O4/c6-5(7,4(10)11)2-1-3(8)9/h1-2H2,(H,8,9)(H,10,11)' M_2FT_00001 InChIKey PIVAHSCRTJPWJU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2FT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2G3_00001 # _pdbx_chem_comp_model.id M_2G3_00001 _pdbx_chem_comp_model.comp_id 2G3 # _pdbx_chem_comp_model_reference.model_id M_2G3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIJXAN10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2G3_00001 experiment_temperature 295.0 M_2G3_00001 publication_doi '10.1016/0008-6215(91)80002-5' M_2G3_00001 r_factor 7.86 M_2G3_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2G3_00001 N24 N 0 -2.349 0.221 6.290 1 M_2G3_00001 C25 C 0 -2.056 0.786 4.695 2 M_2G3_00001 C26 C 0 -1.241 0.098 3.371 3 M_2G3_00001 C27 C 0 -1.183 0.761 1.956 4 M_2G3_00001 C28 C 0 -0.201 1.154 0.873 5 M_2G3_00001 C30 C 0 -2.054 -0.049 0.963 6 M_2G3_00001 C29 C 0 -2.129 1.867 2.483 7 M_2G3_00001 H12 H 0 -2.870 0.908 6.797 8 M_2G3_00001 H13 H 0 -1.532 1.740 4.852 9 M_2G3_00001 H14 H 0 -3.065 0.982 4.303 10 M_2G3_00001 H15 H 0 -0.196 -0.022 3.690 11 M_2G3_00001 H16 H 0 -1.695 -0.893 3.220 12 M_2G3_00001 H17 H 0 -0.743 1.618 0.036 13 M_2G3_00001 H18 H 0 0.527 1.872 1.280 14 M_2G3_00001 H19 H 0 0.329 0.259 0.516 15 M_2G3_00001 H20 H 0 -3.096 -0.063 1.317 16 M_2G3_00001 H21 H 0 -1.674 -1.080 0.899 17 M_2G3_00001 H22 H 0 -2.011 0.420 -0.031 18 M_2G3_00001 H23 H 0 -2.333 2.590 1.679 19 M_2G3_00001 H24 H 0 -3.074 1.412 2.815 20 M_2G3_00001 H25 H 0 -1.654 2.384 3.329 21 M_2G3_00001 H2 H 0 -2.870 -0.631 6.251 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2G3_00001 C29 C27 SING 1 M_2G3_00001 C26 C27 SING 2 M_2G3_00001 C26 C25 SING 3 M_2G3_00001 C27 C30 SING 4 M_2G3_00001 C27 C28 SING 5 M_2G3_00001 N24 C25 SING 6 M_2G3_00001 N24 H12 SING 7 M_2G3_00001 C25 H13 SING 8 M_2G3_00001 C25 H14 SING 9 M_2G3_00001 C26 H15 SING 10 M_2G3_00001 C26 H16 SING 11 M_2G3_00001 C28 H17 SING 12 M_2G3_00001 C28 H18 SING 13 M_2G3_00001 C28 H19 SING 14 M_2G3_00001 C30 H20 SING 15 M_2G3_00001 C30 H21 SING 16 M_2G3_00001 C30 H22 SING 17 M_2G3_00001 C29 H23 SING 18 M_2G3_00001 C29 H24 SING 19 M_2G3_00001 C29 H25 SING 20 M_2G3_00001 N24 H2 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2G3_00001 SMILES 'CC(C)(C)CCN' M_2G3_00001 SMILES_CANONICAL 'CC(C)(C)CCN' M_2G3_00001 InChI 'InChI=1S/C6H15N/c1-6(2,3)4-5-7/h4-5,7H2,1-3H3' M_2G3_00001 InChIKey GPWHFPWZAPOYNO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2G3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2H3_00001 # _pdbx_chem_comp_model.id M_2H3_00001 _pdbx_chem_comp_model.comp_id 2H3 # _pdbx_chem_comp_model_reference.model_id M_2H3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EFURIH04 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2H3_00001 experiment_temperature 180.0 M_2H3_00001 publication_doi None M_2H3_00001 r_factor 3.35 M_2H3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2H3_00001 O3 O 0 -2.451 3.615 5.109 1 M_2H3_00001 C3 C 0 -2.024 4.976 5.020 2 M_2H3_00001 C4 C 0 -3.175 5.827 4.505 3 M_2H3_00001 O4 O 0 -4.245 5.793 5.457 4 M_2H3_00001 C5 C 0 -2.739 7.276 4.318 5 M_2H3_00001 O5 O 0 -3.827 8.004 3.738 6 M_2H3_00001 C6 C 0 -1.515 7.348 3.414 7 M_2H3_00001 O6 O 0 -1.088 8.709 3.325 8 M_2H3_00001 C1 C 0 -0.363 6.497 3.930 9 M_2H3_00001 O1 O 0 0.706 6.532 2.978 10 M_2H3_00001 C2 C 0 -0.799 5.049 4.117 11 M_2H3_00001 O2 O 0 0.289 4.320 4.697 12 M_2H3_00001 H1 H 0 -2.628 3.473 5.919 13 M_2H3_00001 H2 H 0 -1.771 5.295 5.934 14 M_2H3_00001 H3 H 0 -3.495 5.461 3.631 15 M_2H3_00001 H4 H 0 -4.854 5.302 5.174 16 M_2H3_00001 H5 H 0 -2.516 7.670 5.209 17 M_2H3_00001 H6 H 0 -3.786 8.802 4.000 18 M_2H3_00001 H7 H 0 -1.768 7.030 2.501 19 M_2H3_00001 H8 H 0 -0.910 8.851 2.516 20 M_2H3_00001 H9 H 0 -0.044 6.864 4.804 21 M_2H3_00001 H10 H 0 1.316 7.022 3.261 22 M_2H3_00001 H11 H 0 -1.023 4.654 3.226 23 M_2H3_00001 H12 H 0 0.247 3.522 4.435 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2H3_00001 O4 C4 SING 1 M_2H3_00001 O5 C5 SING 2 M_2H3_00001 C5 C4 SING 3 M_2H3_00001 C5 C6 SING 4 M_2H3_00001 C4 C3 SING 5 M_2H3_00001 C3 O3 SING 6 M_2H3_00001 C3 C2 SING 7 M_2H3_00001 O6 C6 SING 8 M_2H3_00001 C6 C1 SING 9 M_2H3_00001 O2 C2 SING 10 M_2H3_00001 C1 C2 SING 11 M_2H3_00001 C1 O1 SING 12 M_2H3_00001 O3 H1 SING 13 M_2H3_00001 C3 H2 SING 14 M_2H3_00001 C4 H3 SING 15 M_2H3_00001 O4 H4 SING 16 M_2H3_00001 C5 H5 SING 17 M_2H3_00001 O5 H6 SING 18 M_2H3_00001 C6 H7 SING 19 M_2H3_00001 O6 H8 SING 20 M_2H3_00001 C1 H9 SING 21 M_2H3_00001 O1 H10 SING 22 M_2H3_00001 C2 H11 SING 23 M_2H3_00001 O2 H12 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2H3_00001 SMILES 'C1(C(C(C(C(C1O)O)O)O)O)O' M_2H3_00001 SMILES_CANONICAL 'C1(C(C(C(C(C1O)O)O)O)O)O' M_2H3_00001 InChI 'InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-' M_2H3_00001 InChIKey CDAISMWEOUEBRE-CDRYSYESSA-N # _pdbx_chem_comp_model_audit.model_id M_2H3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2HA_00001 # _pdbx_chem_comp_model.id M_2HA_00001 _pdbx_chem_comp_model.comp_id 2HA # _pdbx_chem_comp_model_reference.model_id M_2HA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NADQOZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2HA_00001 experiment_temperature 100.0 M_2HA_00001 publication_doi 10.1016/j.carres.2004.05.020 M_2HA_00001 r_factor 4.18 M_2HA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2HA_00001 O1 O 0 1.701 1.758 3.086 1 M_2HA_00001 O2 O 0 -0.308 2.695 1.653 2 M_2HA_00001 O3 O 0 -1.077 5.222 1.395 3 M_2HA_00001 C1 C 0 1.605 3.160 3.016 4 M_2HA_00001 C2 C 0 0.414 3.533 2.168 5 M_2HA_00001 C3 C 0 0.180 5.015 1.999 6 M_2HA_00001 H1 H 0 2.310 1.527 3.667 7 M_2HA_00001 H3 H 0 -1.142 6.015 1.252 8 M_2HA_00001 H1C1 H 0 1.457 3.564 3.866 9 M_2HA_00001 H1C2 H 0 2.414 3.554 2.614 10 M_2HA_00001 H3C1 H 0 0.240 5.425 2.887 11 M_2HA_00001 H3C2 H 0 0.944 5.355 1.444 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2HA_00001 O1 C1 SING 1 M_2HA_00001 O1 H1 SING 2 M_2HA_00001 O2 C2 DOUB 3 M_2HA_00001 O3 C3 SING 4 M_2HA_00001 O3 H3 SING 5 M_2HA_00001 C1 C2 SING 6 M_2HA_00001 C1 H1C1 SING 7 M_2HA_00001 C1 H1C2 SING 8 M_2HA_00001 C2 C3 SING 9 M_2HA_00001 C3 H3C1 SING 10 M_2HA_00001 C3 H3C2 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2HA_00001 SMILES 'C(C(=O)CO)O' M_2HA_00001 SMILES_CANONICAL 'C(C(=O)CO)O' M_2HA_00001 InChI 'InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2' M_2HA_00001 InChIKey RXKJFZQQPQGTFL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2HA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2HP_00001 # _pdbx_chem_comp_model.id M_2HP_00001 _pdbx_chem_comp_model.comp_id 2HP # _pdbx_chem_comp_model_reference.model_id M_2HP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SUFNUC01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2HP_00001 experiment_temperature 122.0 M_2HP_00001 publication_doi 10.1023/A:1022411930085 M_2HP_00001 r_factor 1.5 M_2HP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2HP_00001 P P 0 19.927 5.304 4.225 1 M_2HP_00001 O1 O 0 21.055 5.013 5.172 2 M_2HP_00001 O2 O -1 19.640 6.799 4.117 3 M_2HP_00001 O3 O 0 20.325 4.748 2.811 4 M_2HP_00001 O4 O 0 18.614 4.551 4.578 5 M_2HP_00001 HO3 H 0 19.588 4.250 2.409 6 M_2HP_00001 HO4 H 0 18.562 4.119 5.448 7 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2HP_00001 P O1 DOUB 1 M_2HP_00001 P O2 SING 2 M_2HP_00001 P O3 SING 3 M_2HP_00001 P O4 SING 4 M_2HP_00001 O3 HO3 SING 5 M_2HP_00001 O4 HO4 SING 6 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2HP_00001 SMILES 'OP(=O)(O)[O-]' M_2HP_00001 SMILES_CANONICAL 'OP(=O)(O)[O-]' M_2HP_00001 InChI 'InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1' M_2HP_00001 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_2HP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2HQ_00001 # _pdbx_chem_comp_model.id M_2HQ_00001 _pdbx_chem_comp_model.comp_id 2HQ # _pdbx_chem_comp_model_reference.model_id M_2HQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CEDSUB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2HQ_00001 experiment_temperature 293.0 M_2HQ_00001 publication_doi 10.1107/S1600536810042522 M_2HQ_00001 r_factor 3.74 M_2HQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2HQ_00001 OAL O 0 10.449 3.858 5.443 1 M_2HQ_00001 CAI C 0 10.459 2.900 4.698 2 M_2HQ_00001 CAE C 0 9.564 2.574 3.577 3 M_2HQ_00001 CAF C 0 8.469 3.214 3.032 4 M_2HQ_00001 CAA C 0 7.859 2.622 1.944 5 M_2HQ_00001 CLA CL 0 6.525 3.429 1.154 6 M_2HQ_00001 CAB C 0 8.293 1.404 1.438 7 M_2HQ_00001 CAC C 0 9.382 0.756 1.985 8 M_2HQ_00001 CAD C 0 10.001 1.346 3.055 9 M_2HQ_00001 NAH N 0 11.127 0.894 3.777 10 M_2HQ_00001 CAJ C 0 11.451 1.749 4.768 11 M_2HQ_00001 OAK O 0 12.344 1.603 5.601 12 M_2HQ_00001 H1 H 0 8.153 4.015 3.384 13 M_2HQ_00001 H2 H 0 7.844 1.020 0.719 14 M_2HQ_00001 H3 H 0 9.685 -0.053 1.640 15 M_2HQ_00001 H4 H 0 11.552 0.166 3.607 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2HQ_00001 CAC CAB DOUB 1 M_2HQ_00001 CAC CAD SING 2 M_2HQ_00001 CAB CAA SING 3 M_2HQ_00001 CAD NAH SING 4 M_2HQ_00001 CAD CAE DOUB 5 M_2HQ_00001 CAA CLA SING 6 M_2HQ_00001 CAA CAF DOUB 7 M_2HQ_00001 NAH CAJ SING 8 M_2HQ_00001 CAE CAF SING 9 M_2HQ_00001 CAE CAI SING 10 M_2HQ_00001 CAJ OAK DOUB 11 M_2HQ_00001 CAJ CAI SING 12 M_2HQ_00001 CAI OAL DOUB 13 M_2HQ_00001 CAF H1 SING 14 M_2HQ_00001 CAB H2 SING 15 M_2HQ_00001 CAC H3 SING 16 M_2HQ_00001 NAH H4 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2HQ_00001 SMILES 'c1cc2c(cc1Cl)C(=O)C(=O)N2' M_2HQ_00001 SMILES_CANONICAL 'c1cc2c(cc1Cl)C(=O)C(=O)N2' M_2HQ_00001 InChI 'InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)' M_2HQ_00001 InChIKey XHDJYQWGFIBCEP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2HQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2KN_00001 # _pdbx_chem_comp_model.id M_2KN_00001 _pdbx_chem_comp_model.comp_id 2KN # _pdbx_chem_comp_model_reference.model_id M_2KN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CUNWUE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2KN_00001 experiment_temperature 293.0 M_2KN_00001 publication_doi 10.1021/cg801054e M_2KN_00001 r_factor 4.57 M_2KN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2KN_00001 C11 C 0 1.556 3.513 5.213 1 M_2KN_00001 C10 C 0 1.790 4.274 6.446 2 M_2KN_00001 N9 N 0 0.561 4.725 7.085 3 M_2KN_00001 C7 C 0 0.123 5.978 7.011 4 M_2KN_00001 O8 O 0 0.760 6.860 6.433 5 M_2KN_00001 C4 C 0 -1.214 6.294 7.608 6 M_2KN_00001 C5 C 0 -1.746 7.551 7.337 7 M_2KN_00001 C3 C 0 -1.967 5.415 8.385 8 M_2KN_00001 C2 C 0 -3.222 5.764 8.858 9 M_2KN_00001 C17 C 0 -3.965 4.763 9.689 10 M_2KN_00001 O18 O 0 -3.584 3.596 9.737 11 M_2KN_00001 N19 N 0 -5.032 5.185 10.344 12 M_2KN_00001 C20 C 0 -5.861 4.361 11.198 13 M_2KN_00001 C21 C 0 -5.572 4.612 12.622 14 M_2KN_00001 C1 C 0 -3.750 7.009 8.520 15 M_2KN_00001 C6 C 0 -3.011 7.899 7.768 16 M_2KN_00001 C12 C 0 -3.544 9.250 7.391 17 M_2KN_00001 O13 O 0 -2.846 10.252 7.490 18 M_2KN_00001 N14 N 0 -4.793 9.285 6.944 19 M_2KN_00001 C15 C 0 -5.453 10.523 6.556 20 M_2KN_00001 C16 C 0 -5.196 10.927 5.136 21 M_2KN_00001 H1 H 0 2.398 3.248 4.836 22 M_2KN_00001 H2 H 0 1.082 4.061 4.584 23 M_2KN_00001 H3 H 0 1.035 2.731 5.412 24 M_2KN_00001 H4 H 0 2.339 5.046 6.240 25 M_2KN_00001 H5 H 0 2.283 3.718 7.069 26 M_2KN_00001 H6 H 0 0.098 4.155 7.531 27 M_2KN_00001 H7 H 0 -1.241 8.167 6.857 28 M_2KN_00001 H8 H 0 -1.619 4.576 8.589 29 M_2KN_00001 H9 H 0 -5.251 6.011 10.255 30 M_2KN_00001 H10 H 0 -6.795 4.551 11.021 31 M_2KN_00001 H11 H 0 -5.702 3.426 10.997 32 M_2KN_00001 H12 H 0 -6.133 4.056 13.164 33 M_2KN_00001 H13 H 0 -5.742 5.535 12.824 34 M_2KN_00001 H14 H 0 -4.650 4.410 12.801 35 M_2KN_00001 H15 H 0 -4.605 7.240 8.803 36 M_2KN_00001 H16 H 0 -5.229 8.548 6.881 37 M_2KN_00001 H17 H 0 -5.152 11.235 7.142 38 M_2KN_00001 H18 H 0 -6.409 10.420 6.683 39 M_2KN_00001 H19 H 0 -4.254 11.056 5.006 40 M_2KN_00001 H20 H 0 -5.510 10.238 4.546 41 M_2KN_00001 H21 H 0 -5.661 11.746 4.948 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2KN_00001 C4 C3 DOUB 1 M_2KN_00001 C4 C5 SING 2 M_2KN_00001 C4 C7 SING 3 M_2KN_00001 C6 C1 SING 4 M_2KN_00001 C6 C5 DOUB 5 M_2KN_00001 C6 C12 SING 6 M_2KN_00001 C2 C1 DOUB 7 M_2KN_00001 C2 C3 SING 8 M_2KN_00001 C2 C17 SING 9 M_2KN_00001 C17 O18 DOUB 10 M_2KN_00001 C17 N19 SING 11 M_2KN_00001 C12 O13 DOUB 12 M_2KN_00001 C12 N14 SING 13 M_2KN_00001 C7 O8 DOUB 14 M_2KN_00001 C7 N9 SING 15 M_2KN_00001 N19 C20 SING 16 M_2KN_00001 N14 C15 SING 17 M_2KN_00001 N9 C10 SING 18 M_2KN_00001 C20 C21 SING 19 M_2KN_00001 C15 C16 SING 20 M_2KN_00001 C10 C11 SING 21 M_2KN_00001 C11 H1 SING 22 M_2KN_00001 C11 H2 SING 23 M_2KN_00001 C11 H3 SING 24 M_2KN_00001 C10 H4 SING 25 M_2KN_00001 C10 H5 SING 26 M_2KN_00001 N9 H6 SING 27 M_2KN_00001 C5 H7 SING 28 M_2KN_00001 C3 H8 SING 29 M_2KN_00001 N19 H9 SING 30 M_2KN_00001 C20 H10 SING 31 M_2KN_00001 C20 H11 SING 32 M_2KN_00001 C21 H12 SING 33 M_2KN_00001 C21 H13 SING 34 M_2KN_00001 C21 H14 SING 35 M_2KN_00001 C1 H15 SING 36 M_2KN_00001 N14 H16 SING 37 M_2KN_00001 C15 H17 SING 38 M_2KN_00001 C15 H18 SING 39 M_2KN_00001 C16 H19 SING 40 M_2KN_00001 C16 H20 SING 41 M_2KN_00001 C16 H21 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2KN_00001 SMILES 'CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC' M_2KN_00001 SMILES_CANONICAL 'CCNC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC' M_2KN_00001 InChI ;InChI=1S/C15H21N3O3/c1-4-16-13(19)10-7-11(14(20)17-5-2)9-12(8-10)15(21)18-6-3/h7-9H,4-6H2,1-3H3,(H,16,19)(H,17,20)(H,18,21) ; M_2KN_00001 InChIKey OHEQFYRYAKNXEC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2KN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2MB_00001 # _pdbx_chem_comp_model.id M_2MB_00001 _pdbx_chem_comp_model.comp_id 2MB # _pdbx_chem_comp_model_reference.model_id M_2MB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MOXBUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2MB_00001 experiment_temperature 150.0 M_2MB_00001 publication_doi 10.1021/om8008876 M_2MB_00001 r_factor 4.29 M_2MB_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2MB_00001 C4 C 0 -2.135 22.240 6.180 1 M_2MB_00001 C3 C 0 -1.709 22.570 7.259 2 M_2MB_00001 C2 C 0 -2.738 22.529 8.383 3 M_2MB_00001 C1 C 0 -2.827 22.853 9.932 4 M_2MB_00001 "C2'" C 0 -3.938 22.070 8.126 5 M_2MB_00001 H4C1 H 0 -1.329 22.299 5.433 6 M_2MB_00001 H4C2 H 0 -2.508 21.206 6.234 7 M_2MB_00001 H4C3 H 0 -2.956 22.911 5.888 8 M_2MB_00001 H3 H 0 -0.684 22.871 7.415 9 M_2MB_00001 H1C1 H 0 -3.845 22.643 10.293 10 M_2MB_00001 H1C2 H 0 -2.107 22.227 10.480 11 M_2MB_00001 H1C3 H 0 -2.592 23.915 10.099 12 M_2MB_00001 "H2'1" H 0 -4.685 22.843 8.360 13 M_2MB_00001 "H2'2" H 0 -4.129 21.178 8.741 14 M_2MB_00001 "H2'3" H 0 -4.009 21.803 7.061 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2MB_00001 C4 C3 SING 1 M_2MB_00001 C4 H4C1 SING 2 M_2MB_00001 C4 H4C2 SING 3 M_2MB_00001 C4 H4C3 SING 4 M_2MB_00001 C3 C2 DOUB 5 M_2MB_00001 C3 H3 SING 6 M_2MB_00001 C2 C1 SING 7 M_2MB_00001 C2 "C2'" SING 8 M_2MB_00001 C1 H1C1 SING 9 M_2MB_00001 C1 H1C2 SING 10 M_2MB_00001 C1 H1C3 SING 11 M_2MB_00001 "C2'" "H2'1" SING 12 M_2MB_00001 "C2'" "H2'2" SING 13 M_2MB_00001 "C2'" "H2'3" SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2MB_00001 SMILES 'CC=C(C)C' M_2MB_00001 SMILES_CANONICAL 'CC=C(C)C' M_2MB_00001 InChI 'InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3' M_2MB_00001 InChIKey BKOOMYPCSUNDGP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2MB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2ME_00001 # _pdbx_chem_comp_model.id M_2ME_00001 _pdbx_chem_comp_model.comp_id 2ME # _pdbx_chem_comp_model_reference.model_id M_2ME_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OYOBIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2ME_00001 experiment_temperature 100.0 M_2ME_00001 publication_doi 10.1021/ja203842s M_2ME_00001 r_factor 8.39 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2ME_00001 "CA'" C 0 -0.718 5.774 5.746 1 M_2ME_00001 "CB'" C 0 -0.349 4.366 6.185 2 M_2ME_00001 "OC'" O 0 0.878 3.660 5.985 3 M_2ME_00001 "CD'" C 0 0.583 2.361 6.505 4 M_2ME_00001 "HA'1" H 0 -0.650 5.845 4.650 5 M_2ME_00001 "HA'2" H 0 -0.024 6.494 6.204 6 M_2ME_00001 "HA'3" H 0 -1.746 6.000 6.065 7 M_2ME_00001 "HB'1" H 0 -0.488 4.373 7.276 8 M_2ME_00001 "HB'2" H 0 -1.114 3.724 5.722 9 M_2ME_00001 "HD'1" H 0 1.468 1.715 6.405 10 M_2ME_00001 "HD'2" H 0 0.309 2.445 7.567 11 M_2ME_00001 "HD'3" H 0 -0.256 1.923 5.944 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2ME_00001 "CA'" "CB'" SING 1 M_2ME_00001 "CA'" "HA'1" SING 2 M_2ME_00001 "CA'" "HA'2" SING 3 M_2ME_00001 "CA'" "HA'3" SING 4 M_2ME_00001 "CB'" "OC'" SING 5 M_2ME_00001 "CB'" "HB'1" SING 6 M_2ME_00001 "CB'" "HB'2" SING 7 M_2ME_00001 "OC'" "CD'" SING 8 M_2ME_00001 "CD'" "HD'1" SING 9 M_2ME_00001 "CD'" "HD'2" SING 10 M_2ME_00001 "CD'" "HD'3" SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2ME_00001 SMILES CCOC M_2ME_00001 SMILES_CANONICAL CCOC M_2ME_00001 InChI InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3 M_2ME_00001 InChIKey XOBKSJJDNFUZPF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2ME_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2MI_00001 # _pdbx_chem_comp_model.id M_2MI_00001 _pdbx_chem_comp_model.comp_id 2MI # _pdbx_chem_comp_model_reference.model_id M_2MI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WEZXUW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2MI_00001 experiment_temperature 173.0 M_2MI_00001 publication_doi None M_2MI_00001 r_factor 6.05 M_2MI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2MI_00001 CAJ C 0 1.546 7.459 13.448 1 M_2MI_00001 CAG C 0 1.447 5.997 13.672 2 M_2MI_00001 CAC C 0 0.899 5.300 14.711 3 M_2MI_00001 CAA C 0 1.077 3.908 14.455 4 M_2MI_00001 CAD C 0 0.731 2.734 15.124 5 M_2MI_00001 CAH C 0 1.068 1.517 14.576 6 M_2MI_00001 CAI C 0 1.745 1.448 13.342 7 M_2MI_00001 CAF C 0 2.089 2.587 12.649 8 M_2MI_00001 CAB C 0 1.753 3.818 13.207 9 M_2MI_00001 NAE N 0 1.961 5.098 12.757 10 M_2MI_00001 HAJ1 H 0 0.997 7.929 14.110 11 M_2MI_00001 HAJ2 H 0 1.227 7.674 12.547 12 M_2MI_00001 HAJ3 H 0 2.480 7.741 13.539 13 M_2MI_00001 HAC H 0 0.473 5.678 15.472 14 M_2MI_00001 HAD H 0 0.267 2.775 15.952 15 M_2MI_00001 HAH H 0 0.841 0.716 15.034 16 M_2MI_00001 HAI H 0 1.970 0.599 12.982 17 M_2MI_00001 HAF H 0 2.541 2.534 11.816 18 M_2MI_00001 HAE H 0 2.345 5.392 12.020 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2MI_00001 CAJ CAG SING 1 M_2MI_00001 CAJ HAJ1 SING 2 M_2MI_00001 CAJ HAJ2 SING 3 M_2MI_00001 CAJ HAJ3 SING 4 M_2MI_00001 CAG CAC DOUB 5 M_2MI_00001 CAG NAE SING 6 M_2MI_00001 CAC CAA SING 7 M_2MI_00001 CAC HAC SING 8 M_2MI_00001 CAA CAD SING 9 M_2MI_00001 CAA CAB DOUB 10 M_2MI_00001 CAD CAH DOUB 11 M_2MI_00001 CAD HAD SING 12 M_2MI_00001 CAH CAI SING 13 M_2MI_00001 CAH HAH SING 14 M_2MI_00001 CAI CAF DOUB 15 M_2MI_00001 CAI HAI SING 16 M_2MI_00001 CAF CAB SING 17 M_2MI_00001 CAF HAF SING 18 M_2MI_00001 CAB NAE SING 19 M_2MI_00001 NAE HAE SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2MI_00001 SMILES 'Cc1cc2ccccc2[nH]1' M_2MI_00001 SMILES_CANONICAL 'Cc1cc2ccccc2[nH]1' M_2MI_00001 InChI 'InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3' M_2MI_00001 InChIKey BHNHHSOHWZKFOX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2MI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2MP_00001 # _pdbx_chem_comp_model.id M_2MP_00001 _pdbx_chem_comp_model.comp_id 2MP # _pdbx_chem_comp_model_reference.model_id M_2MP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DPHNOL10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2MP_00001 experiment_temperature 143.0 M_2MP_00001 publication_doi 10.1107/S0567740873006904 M_2MP_00001 r_factor 11.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2MP_00001 O1 O 0 4.040 -3.909 3.566 1 M_2MP_00001 C1 C 0 3.517 -5.204 3.500 2 M_2MP_00001 C2 C 0 4.310 -6.322 3.759 3 M_2MP_00001 C3 C 0 3.723 -7.600 3.668 4 M_2MP_00001 C4 C 0 2.374 -7.772 3.320 5 M_2MP_00001 C5 C 0 1.593 -6.638 3.074 6 M_2MP_00001 C6 C 0 2.185 -5.370 3.157 7 M_2MP_00001 C7 C 0 1.758 -9.146 3.239 8 M_2MP_00001 C8 C 0 0.123 -6.774 2.740 9 M_2MP_00001 HO1 H 0 4.831 -4.083 3.936 10 M_2MP_00001 H2 H 0 5.308 -6.234 3.983 11 M_2MP_00001 H3 H 0 4.277 -8.436 3.738 12 M_2MP_00001 H6 H 0 1.662 -4.632 2.879 13 M_2MP_00001 H71 H 0 1.111 -8.878 2.391 14 M_2MP_00001 H72 H 0 1.035 -9.262 3.870 15 M_2MP_00001 H73 H 0 1.887 -10.163 2.935 16 M_2MP_00001 H81 H 0 -0.095 -7.225 1.888 17 M_2MP_00001 H82 H 0 -0.350 -7.262 3.417 18 M_2MP_00001 H83 H 0 -0.437 -5.884 2.586 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2MP_00001 O1 C1 SING 1 M_2MP_00001 O1 HO1 SING 2 M_2MP_00001 C1 C2 DOUB 3 M_2MP_00001 C1 C6 SING 4 M_2MP_00001 C2 C3 SING 5 M_2MP_00001 C2 H2 SING 6 M_2MP_00001 C3 C4 DOUB 7 M_2MP_00001 C3 H3 SING 8 M_2MP_00001 C4 C5 SING 9 M_2MP_00001 C4 C7 SING 10 M_2MP_00001 C5 C6 DOUB 11 M_2MP_00001 C5 C8 SING 12 M_2MP_00001 C6 H6 SING 13 M_2MP_00001 C7 H71 SING 14 M_2MP_00001 C7 H72 SING 15 M_2MP_00001 C7 H73 SING 16 M_2MP_00001 C8 H81 SING 17 M_2MP_00001 C8 H82 SING 18 M_2MP_00001 C8 H83 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2MP_00001 SMILES 'Cc1ccc(cc1C)O' M_2MP_00001 SMILES_CANONICAL 'Cc1ccc(cc1C)O' M_2MP_00001 InChI 'InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3' M_2MP_00001 InChIKey YCOXTKKNXUZSKD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2MP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2MY_00001 # _pdbx_chem_comp_model.id M_2MY_00001 _pdbx_chem_comp_model.comp_id 2MY # _pdbx_chem_comp_model_reference.model_id M_2MY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DARCEG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2MY_00001 experiment_temperature 173.0 M_2MY_00001 publication_doi 10.1021/ic202092u M_2MY_00001 r_factor 3.75 M_2MY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2MY_00001 C8 C 0 8.851 8.178 0.426 1 M_2MY_00001 C6 C 0 10.024 8.777 1.141 2 M_2MY_00001 C5 C 0 9.870 9.764 2.110 3 M_2MY_00001 C4 C 0 10.959 10.300 2.750 4 M_2MY_00001 C3 C 0 12.228 9.847 2.453 5 M_2MY_00001 C2 C 0 12.431 8.855 1.503 6 M_2MY_00001 C7 C 0 13.804 8.304 1.206 7 M_2MY_00001 C1 C 0 11.313 8.343 0.857 8 M_2MY_00001 O1 O 0 11.421 7.332 -0.074 9 M_2MY_00001 H8 H 0 8.023 8.583 0.759 10 M_2MY_00001 H8A H 0 8.830 7.210 0.587 11 M_2MY_00001 H8B H 0 8.934 8.346 -0.536 12 M_2MY_00001 H5 H 0 9.000 10.069 2.332 13 M_2MY_00001 H4 H 0 10.839 10.985 3.397 14 M_2MY_00001 H3 H 0 12.975 10.219 2.906 15 M_2MY_00001 H7 H 0 13.797 7.330 1.319 16 M_2MY_00001 H7A H 0 14.456 8.699 1.822 17 M_2MY_00001 H7B H 0 14.052 8.523 0.283 18 M_2MY_00001 HO1 H 0 12.208 7.304 -0.366 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2MY_00001 C8 C6 SING 1 M_2MY_00001 C6 C5 DOUB 2 M_2MY_00001 C6 C1 SING 3 M_2MY_00001 C5 C4 SING 4 M_2MY_00001 C4 C3 DOUB 5 M_2MY_00001 C3 C2 SING 6 M_2MY_00001 C2 C7 SING 7 M_2MY_00001 C2 C1 DOUB 8 M_2MY_00001 C1 O1 SING 9 M_2MY_00001 C8 H8 SING 10 M_2MY_00001 C8 H8A SING 11 M_2MY_00001 C8 H8B SING 12 M_2MY_00001 C5 H5 SING 13 M_2MY_00001 C4 H4 SING 14 M_2MY_00001 C3 H3 SING 15 M_2MY_00001 C7 H7 SING 16 M_2MY_00001 C7 H7A SING 17 M_2MY_00001 C7 H7B SING 18 M_2MY_00001 O1 HO1 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2MY_00001 SMILES 'Cc1cccc(c1O)C' M_2MY_00001 SMILES_CANONICAL 'Cc1cccc(c1O)C' M_2MY_00001 InChI 'InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3' M_2MY_00001 InChIKey NXXYKOUNUYWIHA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2MY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2MZ_00001 # _pdbx_chem_comp_model.id M_2MZ_00001 _pdbx_chem_comp_model.comp_id 2MZ # _pdbx_chem_comp_model_reference.model_id M_2MZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LIPROR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2MZ_00001 experiment_temperature 295.0 M_2MZ_00001 publication_doi 10.1023/A:1006934730161 M_2MZ_00001 r_factor 2.46 M_2MZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2MZ_00001 N1 N 0 -10.145 9.306 6.300 1 M_2MZ_00001 C2 C 0 -9.993 7.975 6.162 2 M_2MZ_00001 N3 N 0 -8.939 7.587 6.886 3 M_2MZ_00001 C4 C 0 -8.437 8.713 7.480 4 M_2MZ_00001 C5 C 0 -9.166 9.784 7.133 5 M_2MZ_00001 C6 C 0 -10.838 7.122 5.297 6 M_2MZ_00001 HN1 H 0 -10.758 9.780 5.928 7 M_2MZ_00001 H4 H 0 -7.696 8.732 8.043 8 M_2MZ_00001 H5 H 0 -9.035 10.664 7.402 9 M_2MZ_00001 H61 H 0 -10.477 7.111 4.409 10 M_2MZ_00001 H62 H 0 -10.854 6.228 5.647 11 M_2MZ_00001 H63 H 0 -11.730 7.474 5.274 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2MZ_00001 N1 C2 SING 1 M_2MZ_00001 N1 C5 SING 2 M_2MZ_00001 N1 HN1 SING 3 M_2MZ_00001 C2 N3 DOUB 4 M_2MZ_00001 C2 C6 SING 5 M_2MZ_00001 N3 C4 SING 6 M_2MZ_00001 C4 C5 DOUB 7 M_2MZ_00001 C4 H4 SING 8 M_2MZ_00001 C5 H5 SING 9 M_2MZ_00001 C6 H61 SING 10 M_2MZ_00001 C6 H62 SING 11 M_2MZ_00001 C6 H63 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2MZ_00001 SMILES 'Cc1[nH]ccn1' M_2MZ_00001 SMILES_CANONICAL 'Cc1[nH]ccn1' M_2MZ_00001 InChI 'InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)' M_2MZ_00001 InChIKey LXBGSDVWAMZHDD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2MZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2NX_00001 # _pdbx_chem_comp_model.id M_2NX_00001 _pdbx_chem_comp_model.comp_id 2NX # _pdbx_chem_comp_model_reference.model_id M_2NX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIBTIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2NX_00001 experiment_temperature 295.0 M_2NX_00001 publication_doi None M_2NX_00001 r_factor 5.8 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2NX_00001 CAA C 0 6.334 -0.674 -2.637 1 M_2NX_00001 OAK O 0 6.867 0.426 -1.822 2 M_2NX_00001 PAO P 0 6.072 0.864 -0.558 3 M_2NX_00001 OAL O 0 7.098 1.846 0.038 4 M_2NX_00001 CAB C 0 6.767 2.573 1.261 5 M_2NX_00001 OAD O 0 5.616 -0.211 0.319 6 M_2NX_00001 NAJ N 0 4.727 1.722 -1.044 7 M_2NX_00001 CAM C 0 4.755 2.850 -1.861 8 M_2NX_00001 OAC O 0 5.821 3.277 -2.272 9 M_2NX_00001 CAN C 0 3.461 3.464 -2.203 10 M_2NX_00001 CAH C 0 2.270 3.238 -1.526 11 M_2NX_00001 CAF C 0 1.094 3.847 -1.923 12 M_2NX_00001 CAE C 0 1.103 4.716 -3.008 13 M_2NX_00001 CAG C 0 2.276 4.959 -3.697 14 M_2NX_00001 CAI C 0 3.444 4.343 -3.291 15 M_2NX_00001 H1 H 0 5.337 -0.402 -3.013 16 M_2NX_00001 H2 H 0 6.259 -1.583 -2.022 17 M_2NX_00001 H3 H 0 7.007 -0.861 -3.487 18 M_2NX_00001 H4 H 0 7.609 3.223 1.541 19 M_2NX_00001 H5 H 0 5.870 3.187 1.091 20 M_2NX_00001 H6 H 0 6.572 1.856 2.072 21 M_2NX_00001 H7 H 0 3.834 1.403 -0.725 22 M_2NX_00001 H8 H 0 2.262 2.574 -0.674 23 M_2NX_00001 H9 H 0 0.173 3.649 -1.393 24 M_2NX_00001 H10 H 0 0.189 5.202 -3.315 25 M_2NX_00001 H11 H 0 2.280 5.627 -4.546 26 M_2NX_00001 H12 H 0 4.362 4.544 -3.824 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2NX_00001 CAA OAK SING 1 M_2NX_00001 OAK PAO SING 2 M_2NX_00001 OAD PAO DOUB 3 M_2NX_00001 PAO NAJ SING 4 M_2NX_00001 PAO OAL SING 5 M_2NX_00001 NAJ CAM SING 6 M_2NX_00001 OAL CAB SING 7 M_2NX_00001 CAI CAG DOUB 8 M_2NX_00001 CAI CAN SING 9 M_2NX_00001 CAM OAC DOUB 10 M_2NX_00001 CAM CAN SING 11 M_2NX_00001 CAG CAE SING 12 M_2NX_00001 CAN CAH DOUB 13 M_2NX_00001 CAE CAF DOUB 14 M_2NX_00001 CAH CAF SING 15 M_2NX_00001 CAA H1 SING 16 M_2NX_00001 CAA H2 SING 17 M_2NX_00001 CAA H3 SING 18 M_2NX_00001 CAB H4 SING 19 M_2NX_00001 CAB H5 SING 20 M_2NX_00001 CAB H6 SING 21 M_2NX_00001 NAJ H7 SING 22 M_2NX_00001 CAH H8 SING 23 M_2NX_00001 CAF H9 SING 24 M_2NX_00001 CAE H10 SING 25 M_2NX_00001 CAG H11 SING 26 M_2NX_00001 CAI H12 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2NX_00001 SMILES 'COP(=O)(NC(=O)c1ccccc1)OC' M_2NX_00001 SMILES_CANONICAL 'COP(=O)(NC(=O)c1ccccc1)OC' M_2NX_00001 InChI ;InChI=1S/C9H12NO4P/c1-13-15(12,14-2)10-9(11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,11,12) ; M_2NX_00001 InChIKey IJZVLPFIUWFOFA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2NX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2OB_00001 # _pdbx_chem_comp_model.id M_2OB_00001 _pdbx_chem_comp_model.comp_id 2OB # _pdbx_chem_comp_model_reference.model_id M_2OB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CHOOLA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2OB_00001 experiment_temperature 123.0 M_2OB_00001 publication_doi None M_2OB_00001 r_factor 8.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2OB_00001 O2 O 0 12.680 0.638 12.914 1 M_2OB_00001 C48 C 0 12.489 1.478 13.748 2 M_2OB_00001 O1 O 0 11.331 2.005 14.022 3 M_2OB_00001 C3 C 0 10.185 1.646 13.174 4 M_2OB_00001 C2 C 0 8.952 1.623 14.037 5 M_2OB_00001 C4 C 0 10.086 2.678 12.049 6 M_2OB_00001 C5 C 0 8.836 2.496 11.237 7 M_2OB_00001 C10 C 0 7.564 2.372 11.975 8 M_2OB_00001 C9 C 0 6.439 1.830 11.017 9 M_2OB_00001 C11 C 0 4.995 1.852 11.675 10 M_2OB_00001 C12 C 0 3.903 1.396 10.684 11 M_2OB_00001 C13 C 0 3.908 2.213 9.390 12 M_2OB_00001 C18 C 0 3.551 3.639 9.659 13 M_2OB_00001 C17 C 0 3.055 1.665 8.232 14 M_2OB_00001 C20 C 0 1.553 1.963 8.206 15 M_2OB_00001 C22 C 0 0.862 1.338 6.927 16 M_2OB_00001 C23 C 0 -0.456 1.946 6.498 17 M_2OB_00001 C24 C 0 -1.073 1.308 5.303 18 M_2OB_00001 C25 C 0 -2.200 2.071 4.645 19 M_2OB_00001 C27 C 0 -3.289 2.523 5.575 20 M_2OB_00001 C26 C 0 -2.760 1.253 3.487 21 M_2OB_00001 C21 C 0 0.828 1.581 9.459 22 M_2OB_00001 C16 C 0 3.794 2.209 6.960 23 M_2OB_00001 C15 C 0 5.189 2.669 7.346 24 M_2OB_00001 C14 C 0 5.315 2.042 8.809 25 M_2OB_00001 C8 C 0 6.446 2.565 9.679 26 M_2OB_00001 C7 C 0 7.786 2.320 8.961 27 M_2OB_00001 C6 C 0 8.951 2.472 9.927 28 M_2OB_00001 C19 C 0 7.195 3.746 12.512 29 M_2OB_00001 C1 C 0 7.728 1.357 13.117 30 M_2OB_00001 C47 C 0 13.629 2.096 14.524 31 M_2OB_00001 C46 C 0 14.773 1.177 14.834 32 M_2OB_00001 C45 C 0 15.889 1.881 15.562 33 M_2OB_00001 C44 C 0 17.034 0.982 15.998 34 M_2OB_00001 C43 C 0 18.162 1.696 16.698 35 M_2OB_00001 C42 C 0 19.283 0.816 17.246 36 M_2OB_00001 C41 C 0 20.411 1.641 17.907 37 M_2OB_00001 C40 C 0 21.357 0.709 18.536 38 M_2OB_00001 C39 C 0 22.707 0.694 18.336 39 M_2OB_00001 C38 C 0 23.559 1.516 17.541 40 M_2OB_00001 C37 C 0 24.674 2.209 18.281 41 M_2OB_00001 C36 C 0 25.832 1.340 18.816 42 M_2OB_00001 C35 C 0 26.855 2.145 19.601 43 M_2OB_00001 C34 C 0 28.060 1.274 20.059 44 M_2OB_00001 C33 C 0 29.140 2.063 20.784 45 M_2OB_00001 C32 C 0 30.344 1.252 21.182 46 M_2OB_00001 C31 C 0 31.433 2.146 21.733 47 M_2OB_00001 H3 H 0 10.526 0.629 12.828 48 M_2OB_00001 H21 H 0 8.803 2.604 14.477 49 M_2OB_00001 H22 H 0 9.326 1.167 14.843 50 M_2OB_00001 H41 H 0 10.003 3.592 12.461 51 M_2OB_00001 H42 H 0 11.042 2.694 11.545 52 M_2OB_00001 H9 H 0 6.660 0.898 10.812 53 M_2OB_00001 H111 H 0 4.937 1.257 12.461 54 M_2OB_00001 H112 H 0 4.770 2.784 11.911 55 M_2OB_00001 H121 H 0 4.160 0.359 10.445 56 M_2OB_00001 H122 H 0 2.859 1.527 11.178 57 M_2OB_00001 H181 H 0 4.236 3.833 10.497 58 M_2OB_00001 H182 H 0 2.648 3.682 10.079 59 M_2OB_00001 H183 H 0 3.565 4.400 9.163 60 M_2OB_00001 H17 H 0 2.875 0.629 8.246 61 M_2OB_00001 H20 H 0 1.159 2.963 8.429 62 M_2OB_00001 H221 H 0 0.716 0.359 7.513 63 M_2OB_00001 H222 H 0 1.494 1.167 6.414 64 M_2OB_00001 H231 H 0 -0.359 2.963 6.414 65 M_2OB_00001 H232 H 0 -1.152 1.886 7.330 66 M_2OB_00001 H241 H 0 -1.514 0.449 5.864 67 M_2OB_00001 H242 H 0 -0.256 1.257 4.581 68 M_2OB_00001 H25 H 0 -1.892 3.053 4.215 69 M_2OB_00001 H271 H 0 -4.043 3.143 5.131 70 M_2OB_00001 H272 H 0 -2.830 2.874 6.414 71 M_2OB_00001 H273 H 0 -3.724 1.796 6.047 72 M_2OB_00001 H261 H 0 -1.771 1.054 3.048 73 M_2OB_00001 H262 H 0 -3.062 0.359 3.482 74 M_2OB_00001 H263 H 0 -2.981 1.976 2.932 75 M_2OB_00001 H211 H 0 1.769 1.580 10.028 76 M_2OB_00001 H212 H 0 0.533 2.425 9.896 77 M_2OB_00001 H213 H 0 0.752 0.718 9.529 78 M_2OB_00001 H161 H 0 3.239 2.963 6.597 79 M_2OB_00001 H162 H 0 3.951 1.616 6.231 80 M_2OB_00001 H151 H 0 5.164 3.682 7.513 81 M_2OB_00001 H152 H 0 5.971 2.425 6.780 82 M_2OB_00001 H14 H 0 5.498 1.078 8.613 83 M_2OB_00001 H8 H 0 6.326 3.592 9.712 84 M_2OB_00001 H71 H 0 7.846 1.437 8.613 85 M_2OB_00001 H72 H 0 7.926 3.053 8.063 86 M_2OB_00001 H6 H 0 9.895 2.335 9.529 87 M_2OB_00001 H191 H 0 6.477 3.502 13.194 88 M_2OB_00001 H192 H 0 6.732 4.221 11.728 89 M_2OB_00001 H193 H 0 7.699 4.310 13.011 90 M_2OB_00001 H11 H 0 6.768 1.437 13.744 91 M_2OB_00001 H12 H 0 7.931 0.269 12.828 92 M_2OB_00001 H471 H 0 13.323 2.514 15.393 93 M_2OB_00001 H472 H 0 13.963 2.874 14.110 94 M_2OB_00001 H461 H 0 15.061 0.808 13.927 95 M_2OB_00001 H462 H 0 14.435 0.449 15.393 96 M_2OB_00001 H451 H 0 15.496 2.335 16.309 97 M_2OB_00001 H452 H 0 16.260 2.604 15.027 98 M_2OB_00001 H441 H 0 17.386 0.449 15.210 99 M_2OB_00001 H442 H 0 16.637 0.269 16.676 100 M_2OB_00001 H431 H 0 17.807 2.245 17.409 101 M_2OB_00001 H432 H 0 18.570 2.425 16.126 102 M_2OB_00001 H421 H 0 18.962 0.180 17.959 103 M_2OB_00001 H422 H 0 19.711 0.269 16.493 104 M_2OB_00001 H411 H 0 20.881 2.155 17.226 105 M_2OB_00001 H412 H 0 20.008 2.245 18.692 106 M_2OB_00001 H40 H 0 21.040 0.090 19.241 107 M_2OB_00001 H39 H 0 23.235 0.090 18.875 108 M_2OB_00001 H381 H 0 23.941 0.988 16.859 109 M_2OB_00001 H382 H 0 22.967 2.155 17.042 110 M_2OB_00001 H371 H 0 25.002 2.963 17.775 111 M_2OB_00001 H372 H 0 24.238 2.784 19.058 112 M_2OB_00001 H361 H 0 26.267 0.898 18.142 113 M_2OB_00001 H362 H 0 25.488 0.629 19.241 114 M_2OB_00001 H351 H 0 27.204 2.874 19.058 115 M_2OB_00001 H352 H 0 26.440 2.514 20.341 116 M_2OB_00001 H341 H 0 28.454 0.808 19.241 117 M_2OB_00001 H342 H 0 27.705 0.539 20.707 118 M_2OB_00001 H331 H 0 29.391 2.874 20.158 119 M_2OB_00001 H332 H 0 28.765 2.514 21.624 120 M_2OB_00001 H321 H 0 30.641 0.718 20.341 121 M_2OB_00001 H322 H 0 30.015 0.539 21.807 122 M_2OB_00001 H311 H 0 32.067 2.225 20.838 123 M_2OB_00001 H312 H 0 31.004 3.053 21.807 124 M_2OB_00001 H313 H 0 32.174 1.976 22.540 125 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2OB_00001 O2 C48 DOUB 1 M_2OB_00001 C48 C47 SING 2 M_2OB_00001 C48 O1 SING 3 M_2OB_00001 O1 C3 SING 4 M_2OB_00001 C3 C4 SING 5 M_2OB_00001 C3 C2 SING 6 M_2OB_00001 C3 H3 SING 7 M_2OB_00001 C2 C1 SING 8 M_2OB_00001 C2 H21 SING 9 M_2OB_00001 C2 H22 SING 10 M_2OB_00001 C4 C5 SING 11 M_2OB_00001 C4 H41 SING 12 M_2OB_00001 C4 H42 SING 13 M_2OB_00001 C5 C6 DOUB 14 M_2OB_00001 C5 C10 SING 15 M_2OB_00001 C10 C1 SING 16 M_2OB_00001 C10 C19 SING 17 M_2OB_00001 C10 C9 SING 18 M_2OB_00001 C9 C8 SING 19 M_2OB_00001 C9 C11 SING 20 M_2OB_00001 C9 H9 SING 21 M_2OB_00001 C11 C12 SING 22 M_2OB_00001 C11 H111 SING 23 M_2OB_00001 C11 H112 SING 24 M_2OB_00001 C12 C13 SING 25 M_2OB_00001 C12 H121 SING 26 M_2OB_00001 C12 H122 SING 27 M_2OB_00001 C13 C14 SING 28 M_2OB_00001 C13 C18 SING 29 M_2OB_00001 C13 C17 SING 30 M_2OB_00001 C18 H181 SING 31 M_2OB_00001 C18 H182 SING 32 M_2OB_00001 C18 H183 SING 33 M_2OB_00001 C17 C16 SING 34 M_2OB_00001 C17 C20 SING 35 M_2OB_00001 C17 H17 SING 36 M_2OB_00001 C20 C21 SING 37 M_2OB_00001 C20 C22 SING 38 M_2OB_00001 C20 H20 SING 39 M_2OB_00001 C22 C23 SING 40 M_2OB_00001 C22 H221 SING 41 M_2OB_00001 C22 H222 SING 42 M_2OB_00001 C23 C24 SING 43 M_2OB_00001 C23 H231 SING 44 M_2OB_00001 C23 H232 SING 45 M_2OB_00001 C24 C25 SING 46 M_2OB_00001 C24 H241 SING 47 M_2OB_00001 C24 H242 SING 48 M_2OB_00001 C25 C27 SING 49 M_2OB_00001 C25 C26 SING 50 M_2OB_00001 C25 H25 SING 51 M_2OB_00001 C27 H271 SING 52 M_2OB_00001 C27 H272 SING 53 M_2OB_00001 C27 H273 SING 54 M_2OB_00001 C26 H261 SING 55 M_2OB_00001 C26 H262 SING 56 M_2OB_00001 C26 H263 SING 57 M_2OB_00001 C21 H211 SING 58 M_2OB_00001 C21 H212 SING 59 M_2OB_00001 C21 H213 SING 60 M_2OB_00001 C16 C15 SING 61 M_2OB_00001 C16 H161 SING 62 M_2OB_00001 C16 H162 SING 63 M_2OB_00001 C15 C14 SING 64 M_2OB_00001 C15 H151 SING 65 M_2OB_00001 C15 H152 SING 66 M_2OB_00001 C14 C8 SING 67 M_2OB_00001 C14 H14 SING 68 M_2OB_00001 C8 C7 SING 69 M_2OB_00001 C8 H8 SING 70 M_2OB_00001 C7 C6 SING 71 M_2OB_00001 C7 H71 SING 72 M_2OB_00001 C7 H72 SING 73 M_2OB_00001 C6 H6 SING 74 M_2OB_00001 C19 H191 SING 75 M_2OB_00001 C19 H192 SING 76 M_2OB_00001 C19 H193 SING 77 M_2OB_00001 C1 H11 SING 78 M_2OB_00001 C1 H12 SING 79 M_2OB_00001 C47 C46 SING 80 M_2OB_00001 C47 H471 SING 81 M_2OB_00001 C47 H472 SING 82 M_2OB_00001 C46 C45 SING 83 M_2OB_00001 C46 H461 SING 84 M_2OB_00001 C46 H462 SING 85 M_2OB_00001 C45 C44 SING 86 M_2OB_00001 C45 H451 SING 87 M_2OB_00001 C45 H452 SING 88 M_2OB_00001 C44 C43 SING 89 M_2OB_00001 C44 H441 SING 90 M_2OB_00001 C44 H442 SING 91 M_2OB_00001 C43 C42 SING 92 M_2OB_00001 C43 H431 SING 93 M_2OB_00001 C43 H432 SING 94 M_2OB_00001 C42 C41 SING 95 M_2OB_00001 C42 H421 SING 96 M_2OB_00001 C42 H422 SING 97 M_2OB_00001 C41 C40 SING 98 M_2OB_00001 C41 H411 SING 99 M_2OB_00001 C41 H412 SING 100 M_2OB_00001 C40 C39 DOUB 101 M_2OB_00001 C40 H40 SING 102 M_2OB_00001 C39 C38 SING 103 M_2OB_00001 C39 H39 SING 104 M_2OB_00001 C38 C37 SING 105 M_2OB_00001 C38 H381 SING 106 M_2OB_00001 C38 H382 SING 107 M_2OB_00001 C37 C36 SING 108 M_2OB_00001 C37 H371 SING 109 M_2OB_00001 C37 H372 SING 110 M_2OB_00001 C36 C35 SING 111 M_2OB_00001 C36 H361 SING 112 M_2OB_00001 C36 H362 SING 113 M_2OB_00001 C35 C34 SING 114 M_2OB_00001 C35 H351 SING 115 M_2OB_00001 C35 H352 SING 116 M_2OB_00001 C34 C33 SING 117 M_2OB_00001 C34 H341 SING 118 M_2OB_00001 C34 H342 SING 119 M_2OB_00001 C33 C32 SING 120 M_2OB_00001 C33 H331 SING 121 M_2OB_00001 C33 H332 SING 122 M_2OB_00001 C32 C31 SING 123 M_2OB_00001 C32 H321 SING 124 M_2OB_00001 C32 H322 SING 125 M_2OB_00001 C31 H311 SING 126 M_2OB_00001 C31 H312 SING 127 M_2OB_00001 C31 H313 SING 128 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2OB_00001 SMILES 'CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C' M_2OB_00001 SMILES_CANONICAL ;CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C ; M_2OB_00001 InChI ;InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 ; M_2OB_00001 InChIKey RJECHNNFRHZQKU-RMUVNZEASA-N # _pdbx_chem_comp_model_audit.model_id M_2OB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2OH_00001 # _pdbx_chem_comp_model.id M_2OH_00001 _pdbx_chem_comp_model.comp_id 2OH # _pdbx_chem_comp_model_reference.model_id M_2OH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CEGYOC03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2OH_00001 experiment_temperature 115.0 M_2OH_00001 publication_doi 10.1007/s10870-007-9207-8 M_2OH_00001 r_factor 3.82 M_2OH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2OH_00001 O2 O 0 -4.398 0.994 -0.111 1 M_2OH_00001 C13 C 0 -3.362 1.428 0.705 2 M_2OH_00001 C12 C 0 -3.401 2.634 1.372 3 M_2OH_00001 C11 C 0 -2.291 3.043 2.115 4 M_2OH_00001 C14 C 0 -2.250 0.608 0.808 5 M_2OH_00001 C15 C 0 -1.152 1.035 1.535 6 M_2OH_00001 C4 C 0 -1.138 2.272 2.186 7 M_2OH_00001 C2 C 0 0.137 2.725 2.914 8 M_2OH_00001 C3 C 0 0.044 4.187 3.387 9 M_2OH_00001 C5 C 0 0.342 1.851 4.159 10 M_2OH_00001 C1 C 0 1.329 2.633 1.949 11 M_2OH_00001 C10 C 0 1.229 3.158 0.658 12 M_2OH_00001 C9 C 0 2.312 3.181 -0.207 13 M_2OH_00001 C6 C 0 2.562 2.108 2.327 14 M_2OH_00001 C7 C 0 3.666 2.146 1.481 15 M_2OH_00001 C8 C 0 3.539 2.696 0.223 16 M_2OH_00001 O1 O 0 4.661 2.725 -0.586 17 M_2OH_00001 HO2 H 0 -5.052 1.591 -0.119 18 M_2OH_00001 H12 H 0 -4.176 3.182 1.327 19 M_2OH_00001 H11 H 0 -2.326 3.868 2.583 20 M_2OH_00001 H14 H 0 -2.241 -0.242 0.383 21 M_2OH_00001 H15 H 0 -0.389 0.472 1.593 22 M_2OH_00001 H31 H 0 -0.113 4.771 2.615 23 M_2OH_00001 H32 H 0 -0.697 4.278 4.021 24 M_2OH_00001 H33 H 0 0.883 4.443 3.824 25 M_2OH_00001 H51 H 0 1.124 2.168 4.655 26 M_2OH_00001 H52 H 0 0.484 0.920 3.884 27 M_2OH_00001 H53 H 0 -0.453 1.906 4.730 28 M_2OH_00001 H10 H 0 0.395 3.508 0.365 29 M_2OH_00001 H9 H 0 2.216 3.526 -1.087 30 M_2OH_00001 H6 H 0 2.653 1.713 3.185 31 M_2OH_00001 H7 H 0 4.501 1.797 1.768 32 M_2OH_00001 HO1 H 0 4.497 3.289 -1.257 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2OH_00001 O2 C13 SING 1 M_2OH_00001 O2 HO2 SING 2 M_2OH_00001 C13 C12 SING 3 M_2OH_00001 C13 C14 DOUB 4 M_2OH_00001 C12 C11 DOUB 5 M_2OH_00001 C12 H12 SING 6 M_2OH_00001 C11 C4 SING 7 M_2OH_00001 C11 H11 SING 8 M_2OH_00001 C14 C15 SING 9 M_2OH_00001 C14 H14 SING 10 M_2OH_00001 C15 C4 DOUB 11 M_2OH_00001 C15 H15 SING 12 M_2OH_00001 C4 C2 SING 13 M_2OH_00001 C2 C1 SING 14 M_2OH_00001 C2 C3 SING 15 M_2OH_00001 C2 C5 SING 16 M_2OH_00001 C3 H31 SING 17 M_2OH_00001 C3 H32 SING 18 M_2OH_00001 C3 H33 SING 19 M_2OH_00001 C5 H51 SING 20 M_2OH_00001 C5 H52 SING 21 M_2OH_00001 C5 H53 SING 22 M_2OH_00001 C1 C10 DOUB 23 M_2OH_00001 C1 C6 SING 24 M_2OH_00001 C10 C9 SING 25 M_2OH_00001 C10 H10 SING 26 M_2OH_00001 C9 C8 DOUB 27 M_2OH_00001 C9 H9 SING 28 M_2OH_00001 C6 C7 DOUB 29 M_2OH_00001 C6 H6 SING 30 M_2OH_00001 C7 C8 SING 31 M_2OH_00001 C7 H7 SING 32 M_2OH_00001 C8 O1 SING 33 M_2OH_00001 O1 HO1 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2OH_00001 SMILES 'CC(C)(c1ccc(cc1)O)c2ccc(cc2)O' M_2OH_00001 SMILES_CANONICAL 'CC(C)(c1ccc(cc1)O)c2ccc(cc2)O' M_2OH_00001 InChI ;InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 ; M_2OH_00001 InChIKey IISBACLAFKSPIT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2OH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2OP_00001 # _pdbx_chem_comp_model.id M_2OP_00001 _pdbx_chem_comp_model.comp_id 2OP # _pdbx_chem_comp_model_reference.model_id M_2OP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YILLAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2OP_00001 experiment_temperature 100.0 M_2OP_00001 publication_doi '10.1016/0022-2860(94)08307-X' M_2OP_00001 r_factor 3.0 M_2OP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2OP_00001 C C 0 3.697 4.479 1.771 1 M_2OP_00001 O O 0 4.776 5.016 1.686 2 M_2OP_00001 CB C 0 1.917 3.467 0.287 3 M_2OP_00001 OHN O 0 3.039 5.575 -0.211 4 M_2OP_00001 CA C 0 2.533 4.746 0.833 5 M_2OP_00001 OXT O 0 3.383 3.604 2.708 6 M_2OP_00001 HB1 H 0 1.532 2.965 1.084 7 M_2OP_00001 HB2 H 0 1.197 3.714 -0.299 8 M_2OP_00001 HB3 H 0 2.580 2.965 -0.224 9 M_2OP_00001 HHN H 0 2.476 6.123 -0.430 10 M_2OP_00001 HA H 0 1.872 5.222 1.346 11 M_2OP_00001 HXT H 0 3.991 3.461 3.196 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2OP_00001 C O DOUB 1 M_2OP_00001 C CA SING 2 M_2OP_00001 CB CA SING 3 M_2OP_00001 CB HB1 SING 4 M_2OP_00001 CB HB2 SING 5 M_2OP_00001 CB HB3 SING 6 M_2OP_00001 OHN CA SING 7 M_2OP_00001 C OXT SING 8 M_2OP_00001 OHN HHN SING 9 M_2OP_00001 CA HA SING 10 M_2OP_00001 OXT HXT SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2OP_00001 SMILES 'CC(C(=O)O)O' M_2OP_00001 SMILES_CANONICAL 'C[C@@H](C(=O)O)O' M_2OP_00001 InChI 'InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1' M_2OP_00001 InChIKey JVTAAEKCZFNVCJ-REOHCLBHSA-N # _pdbx_chem_comp_model_audit.model_id M_2OP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2PM_00001 # _pdbx_chem_comp_model.id M_2PM_00001 _pdbx_chem_comp_model.comp_id 2PM # _pdbx_chem_comp_model_reference.model_id M_2PM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FIMTAW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2PM_00001 experiment_temperature 295.0 M_2PM_00001 publication_doi 10.1107/S0108270187091881 M_2PM_00001 r_factor 4.7 M_2PM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2PM_00001 C1 C 0 -0.412 2.908 9.140 1 M_2PM_00001 C2 C 0 0.703 2.548 9.808 2 M_2PM_00001 C3 C 0 1.820 3.238 9.720 3 M_2PM_00001 C4 C 0 1.854 4.354 8.895 4 M_2PM_00001 C5 C 0 0.753 4.744 8.194 5 M_2PM_00001 C6 C 0 -0.372 4.010 8.328 6 M_2PM_00001 C7 C 0 0.773 6.002 7.318 7 M_2PM_00001 C8 C 0 0.725 7.265 8.092 8 M_2PM_00001 C9 C 0 1.813 7.792 8.691 9 M_2PM_00001 C10 C 0 1.716 8.933 9.457 10 M_2PM_00001 C11 C 0 0.480 9.557 9.642 11 M_2PM_00001 C12 C 0 -0.595 9.047 9.019 12 M_2PM_00001 C13 C 0 -0.475 7.882 8.255 13 M_2PM_00001 O1 O 0 1.844 6.022 6.437 14 M_2PM_00001 C14 C 0 1.921 4.893 5.560 15 M_2PM_00001 C15 C 0 2.886 5.078 4.512 16 M_2PM_00001 N1 N 0 2.551 6.190 3.588 17 M_2PM_00001 C16 C 0 1.634 5.815 2.566 18 M_2PM_00001 C17 C 0 3.791 6.575 2.940 19 M_2PM_00001 H1 H 0 -1.226 2.404 9.212 20 M_2PM_00001 H2 H 0 0.669 1.768 10.369 21 M_2PM_00001 H3 H 0 2.590 2.967 10.225 22 M_2PM_00001 H4 H 0 2.671 4.852 8.814 23 M_2PM_00001 H6 H 0 -1.163 4.286 7.859 24 M_2PM_00001 H7 H 0 0.025 5.939 6.720 25 M_2PM_00001 H9 H 0 2.669 7.375 8.573 26 M_2PM_00001 H10 H 0 2.505 9.296 9.867 27 M_2PM_00001 H11 H 0 0.403 10.332 10.203 28 M_2PM_00001 H12 H 0 -1.444 9.484 9.112 29 M_2PM_00001 H13 H 0 -1.262 7.536 7.826 30 M_2PM_00001 H141 H 0 1.867 4.032 5.979 31 M_2PM_00001 H142 H 0 1.335 4.917 4.800 32 M_2PM_00001 H151 H 0 3.021 4.206 4.135 33 M_2PM_00001 H152 H 0 3.628 5.300 5.081 34 M_2PM_00001 H161 H 0 0.834 5.649 3.068 35 M_2PM_00001 H162 H 0 1.803 5.074 1.978 36 M_2PM_00001 H163 H 0 1.528 6.617 2.048 37 M_2PM_00001 H171 H 0 4.419 6.865 3.606 38 M_2PM_00001 H172 H 0 3.636 7.287 2.315 39 M_2PM_00001 H173 H 0 4.144 5.815 2.476 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2PM_00001 C1 C2 DOUB 1 M_2PM_00001 C1 C6 SING 2 M_2PM_00001 C1 H1 SING 3 M_2PM_00001 C2 C3 SING 4 M_2PM_00001 C2 H2 SING 5 M_2PM_00001 C3 C4 DOUB 6 M_2PM_00001 C3 H3 SING 7 M_2PM_00001 C4 C5 SING 8 M_2PM_00001 C4 H4 SING 9 M_2PM_00001 C5 C6 DOUB 10 M_2PM_00001 C5 C7 SING 11 M_2PM_00001 C6 H6 SING 12 M_2PM_00001 C7 C8 SING 13 M_2PM_00001 C7 O1 SING 14 M_2PM_00001 C7 H7 SING 15 M_2PM_00001 C8 C9 DOUB 16 M_2PM_00001 C8 C13 SING 17 M_2PM_00001 C9 C10 SING 18 M_2PM_00001 C9 H9 SING 19 M_2PM_00001 C10 C11 DOUB 20 M_2PM_00001 C10 H10 SING 21 M_2PM_00001 C11 C12 SING 22 M_2PM_00001 C11 H11 SING 23 M_2PM_00001 C12 C13 DOUB 24 M_2PM_00001 C12 H12 SING 25 M_2PM_00001 C13 H13 SING 26 M_2PM_00001 O1 C14 SING 27 M_2PM_00001 C14 C15 SING 28 M_2PM_00001 C14 H141 SING 29 M_2PM_00001 C14 H142 SING 30 M_2PM_00001 C15 N1 SING 31 M_2PM_00001 C15 H151 SING 32 M_2PM_00001 C15 H152 SING 33 M_2PM_00001 N1 C16 SING 34 M_2PM_00001 N1 C17 SING 35 M_2PM_00001 C16 H161 SING 36 M_2PM_00001 C16 H162 SING 37 M_2PM_00001 C16 H163 SING 38 M_2PM_00001 C17 H171 SING 39 M_2PM_00001 C17 H172 SING 40 M_2PM_00001 C17 H173 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2PM_00001 SMILES 'CN(C)CCOC(c1ccccc1)c2ccccc2' M_2PM_00001 SMILES_CANONICAL 'CN(C)CCOC(c1ccccc1)c2ccccc2' M_2PM_00001 InChI ;InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 ; M_2PM_00001 InChIKey ZZVUWRFHKOJYTH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2PM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2PO_00001 # _pdbx_chem_comp_model.id M_2PO_00001 _pdbx_chem_comp_model.comp_id 2PO # _pdbx_chem_comp_model_reference.model_id M_2PO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NODDIU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2PO_00001 experiment_temperature 293.0 M_2PO_00001 publication_doi 10.1016/j.molstruc.2007.11.015 M_2PO_00001 r_factor 3.08 M_2PO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2PO_00001 P P 0 4.421 1.558 2.053 1 M_2PO_00001 O1P O -1 4.505 2.613 3.163 2 M_2PO_00001 O2P O -1 3.398 1.931 1.015 3 M_2PO_00001 O3P O 0 5.793 1.249 1.477 4 M_2PO_00001 HP H 0 3.926 0.484 2.604 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2PO_00001 P O1P SING 1 M_2PO_00001 P O2P SING 2 M_2PO_00001 P O3P DOUB 3 M_2PO_00001 P HP SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2PO_00001 SMILES '[O-]P(=O)[O-]' M_2PO_00001 SMILES_CANONICAL '[O-]P(=O)[O-]' M_2PO_00001 InChI 'InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2' M_2PO_00001 InChIKey ABLZXFCXXLZCGV-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_2PO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2R8_00001 # _pdbx_chem_comp_model.id M_2R8_00001 _pdbx_chem_comp_model.comp_id 2R8 # _pdbx_chem_comp_model_reference.model_id M_2R8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MIYWUO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2R8_00001 experiment_temperature 293.0 M_2R8_00001 publication_doi 10.1021/jm401840s M_2R8_00001 r_factor 4.03 M_2R8_00001 all_atoms_have_sites Y M_2R8_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2R8_00001 C1 C 0 5.641 2.529 4.552 1 M_2R8_00001 C2 C 0 4.704 2.261 3.368 2 M_2R8_00001 C3 C 0 5.483 2.718 2.174 3 M_2R8_00001 C7 C 0 5.411 1.540 5.683 4 M_2R8_00001 C10 C 0 4.359 4.693 1.452 5 M_2R8_00001 C12 C 0 2.333 4.508 0.455 6 M_2R8_00001 C13 C 0 2.222 5.835 0.230 7 M_2R8_00001 C14 C 0 3.276 6.687 0.620 8 M_2R8_00001 C15 C 0 4.385 6.109 1.280 9 M_2R8_00001 C16 C 0 4.572 1.336 7.942 10 M_2R8_00001 C19 C 0 5.711 0.777 8.697 11 M_2R8_00001 C20 C 0 3.451 1.971 10.267 12 M_2R8_00001 C21 C 0 2.996 1.082 11.078 13 M_2R8_00001 N23 N 0 6.939 1.349 8.482 14 M_2R8_00001 C27 C 0 7.640 1.497 11.066 15 M_2R8_00001 C30 C 0 3.277 8.078 0.364 16 M_2R8_00001 C31 C 0 4.320 8.839 0.766 17 M_2R8_00001 C32 C 0 5.402 8.265 1.466 18 M_2R8_00001 C33 C 0 5.430 6.932 1.713 19 M_2R8_00001 C34 C 0 8.061 2.374 4.733 20 M_2R8_00001 C4 C 0 6.903 2.316 2.494 21 M_2R8_00001 N5 N 0 6.964 2.360 3.953 22 M_2R8_00001 O6 O 0 5.453 4.151 2.050 23 M_2R8_00001 O8 O 0 5.643 0.347 5.576 24 M_2R8_00001 N9 N 0 4.879 2.103 6.785 25 M_2R8_00001 N11 N 0 3.389 3.908 1.063 26 M_2R8_00001 C17 C 0 3.387 1.867 8.787 27 M_2R8_00001 C18 C 0 3.263 0.603 8.032 28 M_2R8_00001 O22 O 0 5.568 -0.106 9.529 29 M_2R8_00001 S24 S 0 8.223 1.040 9.478 30 M_2R8_00001 O25 O 0 8.513 -0.338 9.481 31 M_2R8_00001 O26 O 0 9.198 1.979 9.066 32 M_2R8_00001 C28 C 0 8.513 2.354 11.908 33 M_2R8_00001 C29 C 0 7.299 2.895 11.311 34 M_2R8_00001 O35 O 0 7.973 2.568 5.947 35 M_2R8_00001 C36 C 0 9.423 2.127 4.077 36 M_2R8_00001 C37 C 0 9.968 0.714 4.393 37 M_2R8_00001 C38 C 0 10.258 0.526 5.864 38 M_2R8_00001 C39 C 0 8.938 -0.312 3.865 39 M_2R8_00001 C40 C 0 11.264 0.526 3.591 40 M_2R8_00001 N41 N 0 10.312 3.193 4.469 41 M_2R8_00001 C42 C 0 10.862 4.017 3.560 42 M_2R8_00001 O43 O 0 10.746 3.920 2.367 43 M_2R8_00001 O44 O 0 11.592 4.955 4.186 44 M_2R8_00001 C45 C 0 12.287 6.009 3.457 45 M_2R8_00001 C46 C 0 12.866 6.874 4.552 46 M_2R8_00001 C47 C 0 11.319 6.796 2.618 47 M_2R8_00001 C48 C 0 13.353 5.436 2.591 48 M_2R8_00001 O49 O 0 4.445 10.178 0.536 49 M_2R8_00001 C50 C 0 3.496 10.774 -0.344 50 M_2R8_00001 H1 H 0 5.528 3.447 4.874 51 M_2R8_00001 H2 H 0 3.879 2.764 3.457 52 M_2R8_00001 H3 H 0 4.490 1.317 3.301 53 M_2R8_00001 H4 H 0 5.165 2.285 1.355 54 M_2R8_00001 H5 H 0 1.633 3.964 0.173 55 M_2R8_00001 H6 H 0 1.461 6.182 -0.178 56 M_2R8_00001 H7 H 0 3.847 2.731 10.631 57 M_2R8_00001 H8 H 0 3.069 1.210 11.996 58 M_2R8_00001 H9 H 0 2.594 0.312 10.747 59 M_2R8_00001 H10 H 0 7.043 2.026 7.795 60 M_2R8_00001 H11 H 0 7.102 0.829 11.538 61 M_2R8_00001 H12 H 0 2.560 8.469 -0.080 62 M_2R8_00001 H13 H 0 6.100 8.804 1.761 63 M_2R8_00001 H14 H 0 6.148 6.563 2.174 64 M_2R8_00001 H15 H 0 7.535 2.937 2.101 65 M_2R8_00001 H16 H 0 7.093 1.423 2.166 66 M_2R8_00001 H17 H 0 4.818 3.040 6.828 67 M_2R8_00001 H18 H 0 2.917 2.617 8.366 68 M_2R8_00001 H19 H 0 2.694 0.605 7.246 69 M_2R8_00001 H20 H 0 3.248 -0.222 8.541 70 M_2R8_00001 H21 H 0 8.516 2.196 12.866 71 M_2R8_00001 H22 H 0 9.364 2.636 11.538 72 M_2R8_00001 H23 H 0 6.551 3.079 11.902 73 M_2R8_00001 H24 H 0 7.399 3.519 10.576 74 M_2R8_00001 H25 H 0 9.299 2.187 3.107 75 M_2R8_00001 H26 H 0 10.900 1.181 6.150 76 M_2R8_00001 H27 H 0 10.615 -0.354 6.010 77 M_2R8_00001 H28 H 0 9.448 0.631 6.367 78 M_2R8_00001 H29 H 0 8.773 -0.148 2.932 79 M_2R8_00001 H30 H 0 9.284 -1.200 3.978 80 M_2R8_00001 H31 H 0 8.118 -0.222 4.354 81 M_2R8_00001 H32 H 0 11.583 -0.373 3.704 82 M_2R8_00001 H33 H 0 11.091 0.688 2.660 83 M_2R8_00001 H34 H 0 11.928 1.144 3.906 84 M_2R8_00001 H35 H 0 10.382 3.437 5.387 85 M_2R8_00001 H36 H 0 12.153 7.252 5.070 86 M_2R8_00001 H37 H 0 13.387 7.580 4.160 87 M_2R8_00001 H38 H 0 13.428 6.339 5.117 88 M_2R8_00001 H39 H 0 10.637 7.171 3.182 89 M_2R8_00001 H40 H 0 10.912 6.216 1.968 90 M_2R8_00001 H41 H 0 11.787 7.504 2.167 91 M_2R8_00001 H42 H 0 13.854 6.148 2.187 92 M_2R8_00001 H43 H 0 13.941 4.894 3.123 93 M_2R8_00001 H44 H 0 12.951 4.897 1.905 94 M_2R8_00001 H45 H 0 3.549 10.353 -1.205 95 M_2R8_00001 H46 H 0 2.612 10.661 0.013 96 M_2R8_00001 H47 H 0 3.686 11.711 -0.435 97 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2R8_00001 C47 C45 SING 1 M_2R8_00001 C48 C45 SING 2 M_2R8_00001 C45 C46 SING 3 M_2R8_00001 C45 O44 SING 4 M_2R8_00001 O44 C42 SING 5 M_2R8_00001 C42 O43 DOUB 6 M_2R8_00001 C42 N41 SING 7 M_2R8_00001 O49 C50 SING 8 M_2R8_00001 O49 C31 SING 9 M_2R8_00001 N41 C36 SING 10 M_2R8_00001 C40 C37 SING 11 M_2R8_00001 C32 C31 DOUB 12 M_2R8_00001 C32 C33 SING 13 M_2R8_00001 C38 C37 SING 14 M_2R8_00001 C31 C30 SING 15 M_2R8_00001 C36 C37 SING 16 M_2R8_00001 C36 C34 SING 17 M_2R8_00001 C37 C39 SING 18 M_2R8_00001 C33 C15 DOUB 19 M_2R8_00001 O35 C34 DOUB 20 M_2R8_00001 C30 C14 DOUB 21 M_2R8_00001 C34 N5 SING 22 M_2R8_00001 C15 C14 SING 23 M_2R8_00001 C15 C10 SING 24 M_2R8_00001 C14 C13 SING 25 M_2R8_00001 N5 C4 SING 26 M_2R8_00001 N5 C1 SING 27 M_2R8_00001 O6 C10 SING 28 M_2R8_00001 O6 C3 SING 29 M_2R8_00001 C21 C20 DOUB 30 M_2R8_00001 C4 C3 SING 31 M_2R8_00001 C10 N11 DOUB 32 M_2R8_00001 C17 C20 SING 33 M_2R8_00001 C17 C18 SING 34 M_2R8_00001 C17 C16 SING 35 M_2R8_00001 C1 C7 SING 36 M_2R8_00001 C1 C2 SING 37 M_2R8_00001 C18 C16 SING 38 M_2R8_00001 C13 C12 DOUB 39 M_2R8_00001 C3 C2 SING 40 M_2R8_00001 N9 C7 SING 41 M_2R8_00001 N9 C16 SING 42 M_2R8_00001 C7 O8 DOUB 43 M_2R8_00001 N11 C12 SING 44 M_2R8_00001 C16 C19 SING 45 M_2R8_00001 C19 O22 DOUB 46 M_2R8_00001 C19 N23 SING 47 M_2R8_00001 N23 S24 SING 48 M_2R8_00001 S24 O26 DOUB 49 M_2R8_00001 S24 O25 DOUB 50 M_2R8_00001 S24 C27 SING 51 M_2R8_00001 C27 C28 SING 52 M_2R8_00001 C27 C29 SING 53 M_2R8_00001 C28 C29 SING 54 M_2R8_00001 C1 H1 SING 55 M_2R8_00001 C2 H2 SING 56 M_2R8_00001 C2 H3 SING 57 M_2R8_00001 C3 H4 SING 58 M_2R8_00001 C12 H5 SING 59 M_2R8_00001 C13 H6 SING 60 M_2R8_00001 C20 H7 SING 61 M_2R8_00001 C21 H8 SING 62 M_2R8_00001 C21 H9 SING 63 M_2R8_00001 N23 H10 SING 64 M_2R8_00001 C27 H11 SING 65 M_2R8_00001 C30 H12 SING 66 M_2R8_00001 C32 H13 SING 67 M_2R8_00001 C33 H14 SING 68 M_2R8_00001 C4 H15 SING 69 M_2R8_00001 C4 H16 SING 70 M_2R8_00001 N9 H17 SING 71 M_2R8_00001 C17 H18 SING 72 M_2R8_00001 C18 H19 SING 73 M_2R8_00001 C18 H20 SING 74 M_2R8_00001 C28 H21 SING 75 M_2R8_00001 C28 H22 SING 76 M_2R8_00001 C29 H23 SING 77 M_2R8_00001 C29 H24 SING 78 M_2R8_00001 C36 H25 SING 79 M_2R8_00001 C38 H26 SING 80 M_2R8_00001 C38 H27 SING 81 M_2R8_00001 C38 H28 SING 82 M_2R8_00001 C39 H29 SING 83 M_2R8_00001 C39 H30 SING 84 M_2R8_00001 C39 H31 SING 85 M_2R8_00001 C40 H32 SING 86 M_2R8_00001 C40 H33 SING 87 M_2R8_00001 C40 H34 SING 88 M_2R8_00001 N41 H35 SING 89 M_2R8_00001 C46 H36 SING 90 M_2R8_00001 C46 H37 SING 91 M_2R8_00001 C46 H38 SING 92 M_2R8_00001 C47 H39 SING 93 M_2R8_00001 C47 H40 SING 94 M_2R8_00001 C47 H41 SING 95 M_2R8_00001 C48 H42 SING 96 M_2R8_00001 C48 H43 SING 97 M_2R8_00001 C48 H44 SING 98 M_2R8_00001 C50 H45 SING 99 M_2R8_00001 C50 H46 SING 100 M_2R8_00001 C50 H47 SING 101 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2R8_00001 SMILES ;CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5ccc(cc5ccn4)OC)NC(=O)OC(C)(C)C ; M_2R8_00001 SMILES_CANONICAL ;CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5ccc(cc5ccn4)OC)NC(=O)OC(C)(C)C ; M_2R8_00001 InChI ;InChI=1S/C35H47N5O9S/c1-9-21-18-35(21,31(43)39-50(45,46)24-11-12-24)38-28(41)26-17-23(48-29-25-13-10-22(47-8)16-20(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)49-34(5,6)7/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t21-,23-,26+,27-,35-/m1/s1 ; M_2R8_00001 InChIKey IYWRCNFZPNEADN-CXODAYGWSA-N # _pdbx_chem_comp_model_audit.model_id M_2R8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2R9_00001 # _pdbx_chem_comp_model.id M_2R9_00001 _pdbx_chem_comp_model.comp_id 2R9 # _pdbx_chem_comp_model_reference.model_id M_2R9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MIYWOI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2R9_00001 experiment_temperature 293.0 M_2R9_00001 publication_doi 10.1021/jm500297k M_2R9_00001 r_factor 11.38 M_2R9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2R9_00001 C1 C 0 3.528 7.703 12.616 1 M_2R9_00001 C2 C 0 4.002 8.892 11.792 2 M_2R9_00001 C3 C 0 3.523 10.091 12.577 3 M_2R9_00001 C7 C 0 4.420 6.488 12.385 4 M_2R9_00001 C10 C 0 1.737 10.906 11.228 5 M_2R9_00001 C12 C 0 2.146 11.798 9.179 6 M_2R9_00001 C13 C 0 0.827 12.075 8.950 7 M_2R9_00001 C14 C 0 -0.132 11.748 9.932 8 M_2R9_00001 C15 C 0 0.306 11.137 11.141 9 M_2R9_00001 C16 C 0 4.499 4.229 11.518 10 M_2R9_00001 C19 C 0 5.045 3.476 12.687 11 M_2R9_00001 C20 C 0 3.763 1.903 10.490 12 M_2R9_00001 C21 C 0 4.634 1.031 10.091 13 M_2R9_00001 N23 N 0 4.386 3.691 13.884 14 M_2R9_00001 C27 C 0 4.338 1.109 14.641 15 M_2R9_00001 C30 C 0 -1.589 11.951 9.767 16 M_2R9_00001 C31 C 0 -2.344 11.566 10.745 17 M_2R9_00001 C32 C 0 -1.863 10.993 11.984 18 M_2R9_00001 C33 C 0 -0.589 10.784 12.153 19 M_2R9_00001 C34 C 0 3.479 7.346 15.009 20 M_2R9_00001 C4 C 0 3.666 9.663 14.060 21 M_2R9_00001 N5 N 0 3.619 8.198 13.977 22 M_2R9_00001 O6 O 0 2.118 10.330 12.369 23 M_2R9_00001 O8 O 0 5.615 6.493 12.696 24 M_2R9_00001 N9 N 0 3.800 5.447 11.787 25 M_2R9_00001 N11 N 0 2.647 11.219 10.351 26 M_2R9_00001 C17 C 0 3.923 3.389 10.369 27 M_2R9_00001 C18 C 0 5.255 4.070 10.221 28 M_2R9_00001 O22 O 0 5.938 2.678 12.597 29 M_2R9_00001 S24 S 0 4.670 2.738 15.190 30 M_2R9_00001 O25 O 0 3.707 3.152 16.117 31 M_2R9_00001 O26 O 0 6.045 2.793 15.531 32 M_2R9_00001 C28 C 0 2.893 0.771 14.357 33 M_2R9_00001 C29 C 0 3.563 0.228 15.583 34 M_2R9_00001 O35 O 0 3.241 6.146 14.812 35 M_2R9_00001 C36 C 0 3.635 7.808 16.460 36 M_2R9_00001 C37 C 0 5.145 7.668 16.944 37 M_2R9_00001 C38 C 0 5.618 6.225 16.822 38 M_2R9_00001 C39 C 0 5.116 8.029 18.465 39 M_2R9_00001 C40 C 0 6.039 8.529 16.234 40 M_2R9_00001 N41 N 0 2.698 7.102 17.241 41 M_2R9_00001 C42 C 0 1.778 7.580 18.066 42 M_2R9_00001 O43 O 0 0.973 6.826 18.637 43 M_2R9_00001 O44 O 0 1.853 8.871 18.191 44 M_2R9_00001 C45 C 0 0.928 9.397 19.283 45 M_2R9_00001 C46 C 0 -0.534 9.098 18.807 46 M_2R9_00001 C47 C 0 1.260 10.862 19.323 47 M_2R9_00001 C48 C 0 1.097 8.695 20.609 48 M_2R9_00001 O49 O 0 0.255 12.672 7.875 49 M_2R9_00001 C50 C 0 1.174 12.889 6.863 50 M_2R9_00001 CL1 CL 0 -3.012 10.520 13.261 51 M_2R9_00001 H1 H 0 2.598 7.487 12.395 52 M_2R9_00001 H2 H 0 3.610 8.877 10.904 53 M_2R9_00001 H3 H 0 4.969 8.894 11.707 54 M_2R9_00001 H4 H 0 4.057 10.888 12.377 55 M_2R9_00001 H5 H 0 2.754 12.007 8.508 56 M_2R9_00001 H6 H 0 2.981 1.584 10.879 57 M_2R9_00001 H7 H 0 5.428 1.314 9.698 58 M_2R9_00001 H8 H 0 4.465 0.124 10.201 59 M_2R9_00001 H9 H 0 3.817 4.334 13.946 60 M_2R9_00001 H10 H 0 5.017 0.679 14.083 61 M_2R9_00001 H11 H 0 -1.944 12.338 8.997 62 M_2R9_00001 H12 H 0 -3.263 11.664 10.642 63 M_2R9_00001 H13 H 0 -0.276 10.402 12.941 64 M_2R9_00001 H14 H 0 2.935 10.008 14.599 65 M_2R9_00001 H15 H 0 4.508 9.968 14.434 66 M_2R9_00001 H16 H 0 2.973 5.518 11.565 67 M_2R9_00001 H17 H 0 3.196 3.828 9.880 68 M_2R9_00001 H18 H 0 6.049 3.512 10.229 69 M_2R9_00001 H19 H 0 5.304 4.837 9.630 70 M_2R9_00001 H20 H 0 2.232 1.470 14.476 71 M_2R9_00001 H21 H 0 2.707 0.153 13.631 72 M_2R9_00001 H22 H 0 3.305 0.600 16.441 73 M_2R9_00001 H23 H 0 3.781 -0.717 15.596 74 M_2R9_00001 H24 H 0 3.397 8.758 16.498 75 M_2R9_00001 H25 H 0 5.051 5.656 17.348 76 M_2R9_00001 H26 H 0 5.578 5.953 15.903 77 M_2R9_00001 H27 H 0 6.522 6.156 17.136 78 M_2R9_00001 H28 H 0 5.997 7.937 18.834 79 M_2R9_00001 H29 H 0 4.514 7.436 18.924 80 M_2R9_00001 H30 H 0 4.815 8.935 18.572 81 M_2R9_00001 H31 H 0 6.010 8.314 15.297 82 M_2R9_00001 H32 H 0 5.774 9.442 16.361 83 M_2R9_00001 H33 H 0 6.932 8.404 16.563 84 M_2R9_00001 H34 H 0 2.729 6.245 17.174 85 M_2R9_00001 H35 H 0 -0.664 9.457 17.927 86 M_2R9_00001 H36 H 0 -1.157 9.505 19.413 87 M_2R9_00001 H37 H 0 -0.677 8.148 18.789 88 M_2R9_00001 H38 H 0 1.162 11.235 18.443 89 M_2R9_00001 H39 H 0 0.660 11.308 19.926 90 M_2R9_00001 H40 H 0 2.163 10.978 19.622 91 M_2R9_00001 H41 H 0 1.967 8.889 20.966 92 M_2R9_00001 H42 H 0 1.008 7.747 20.482 93 M_2R9_00001 H43 H 0 0.423 9.000 21.220 94 M_2R9_00001 H44 H 0 0.736 13.301 6.115 95 M_2R9_00001 H45 H 0 1.554 12.051 6.589 96 M_2R9_00001 H46 H 0 1.871 13.467 7.182 97 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2R9_00001 C1 C2 SING 1 M_2R9_00001 C1 C7 SING 2 M_2R9_00001 C1 N5 SING 3 M_2R9_00001 C2 C3 SING 4 M_2R9_00001 C3 C4 SING 5 M_2R9_00001 C3 O6 SING 6 M_2R9_00001 C7 O8 DOUB 7 M_2R9_00001 C7 N9 SING 8 M_2R9_00001 C10 C15 DOUB 9 M_2R9_00001 C10 O6 SING 10 M_2R9_00001 C10 N11 SING 11 M_2R9_00001 C12 C13 SING 12 M_2R9_00001 C12 N11 DOUB 13 M_2R9_00001 C13 C14 DOUB 14 M_2R9_00001 C13 O49 SING 15 M_2R9_00001 C14 C15 SING 16 M_2R9_00001 C14 C30 SING 17 M_2R9_00001 C15 C33 SING 18 M_2R9_00001 C16 C19 SING 19 M_2R9_00001 C16 N9 SING 20 M_2R9_00001 C16 C17 SING 21 M_2R9_00001 C16 C18 SING 22 M_2R9_00001 C19 N23 SING 23 M_2R9_00001 C19 O22 DOUB 24 M_2R9_00001 C20 C21 DOUB 25 M_2R9_00001 C20 C17 SING 26 M_2R9_00001 N23 S24 SING 27 M_2R9_00001 C27 S24 SING 28 M_2R9_00001 C27 C28 SING 29 M_2R9_00001 C27 C29 SING 30 M_2R9_00001 C30 C31 DOUB 31 M_2R9_00001 C31 C32 SING 32 M_2R9_00001 C32 C33 DOUB 33 M_2R9_00001 C32 CL1 SING 34 M_2R9_00001 C34 N5 SING 35 M_2R9_00001 C34 O35 DOUB 36 M_2R9_00001 C34 C36 SING 37 M_2R9_00001 C4 N5 SING 38 M_2R9_00001 C17 C18 SING 39 M_2R9_00001 S24 O25 DOUB 40 M_2R9_00001 S24 O26 DOUB 41 M_2R9_00001 C28 C29 SING 42 M_2R9_00001 C36 C37 SING 43 M_2R9_00001 C36 N41 SING 44 M_2R9_00001 C37 C38 SING 45 M_2R9_00001 C37 C39 SING 46 M_2R9_00001 C37 C40 SING 47 M_2R9_00001 N41 C42 SING 48 M_2R9_00001 C42 O43 DOUB 49 M_2R9_00001 C42 O44 SING 50 M_2R9_00001 O44 C45 SING 51 M_2R9_00001 C45 C46 SING 52 M_2R9_00001 C45 C47 SING 53 M_2R9_00001 C45 C48 SING 54 M_2R9_00001 O49 C50 SING 55 M_2R9_00001 C1 H1 SING 56 M_2R9_00001 C2 H2 SING 57 M_2R9_00001 C2 H3 SING 58 M_2R9_00001 C3 H4 SING 59 M_2R9_00001 C12 H5 SING 60 M_2R9_00001 C20 H6 SING 61 M_2R9_00001 C21 H7 SING 62 M_2R9_00001 C21 H8 SING 63 M_2R9_00001 N23 H9 SING 64 M_2R9_00001 C27 H10 SING 65 M_2R9_00001 C30 H11 SING 66 M_2R9_00001 C31 H12 SING 67 M_2R9_00001 C33 H13 SING 68 M_2R9_00001 C4 H14 SING 69 M_2R9_00001 C4 H15 SING 70 M_2R9_00001 N9 H16 SING 71 M_2R9_00001 C17 H17 SING 72 M_2R9_00001 C18 H18 SING 73 M_2R9_00001 C18 H19 SING 74 M_2R9_00001 C28 H20 SING 75 M_2R9_00001 C28 H21 SING 76 M_2R9_00001 C29 H22 SING 77 M_2R9_00001 C29 H23 SING 78 M_2R9_00001 C36 H24 SING 79 M_2R9_00001 C38 H25 SING 80 M_2R9_00001 C38 H26 SING 81 M_2R9_00001 C38 H27 SING 82 M_2R9_00001 C39 H28 SING 83 M_2R9_00001 C39 H29 SING 84 M_2R9_00001 C39 H30 SING 85 M_2R9_00001 C40 H31 SING 86 M_2R9_00001 C40 H32 SING 87 M_2R9_00001 C40 H33 SING 88 M_2R9_00001 N41 H34 SING 89 M_2R9_00001 C46 H35 SING 90 M_2R9_00001 C46 H36 SING 91 M_2R9_00001 C46 H37 SING 92 M_2R9_00001 C47 H38 SING 93 M_2R9_00001 C47 H39 SING 94 M_2R9_00001 C47 H40 SING 95 M_2R9_00001 C48 H41 SING 96 M_2R9_00001 C48 H42 SING 97 M_2R9_00001 C48 H43 SING 98 M_2R9_00001 C50 H44 SING 99 M_2R9_00001 C50 H45 SING 100 M_2R9_00001 C50 H46 SING 101 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2R9_00001 SMILES ;CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C ; M_2R9_00001 SMILES_CANONICAL ;CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C ; M_2R9_00001 InChI ;InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1 ; M_2R9_00001 InChIKey XRWSZZJLZRKHHD-WVWIJVSJSA-N # _pdbx_chem_comp_model_audit.model_id M_2R9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2SM_00001 # _pdbx_chem_comp_model.id M_2SM_00001 _pdbx_chem_comp_model.comp_id 2SM # _pdbx_chem_comp_model_reference.model_id M_2SM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NAFWAT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2SM_00001 experiment_temperature 293.0 M_2SM_00001 publication_doi None M_2SM_00001 r_factor 5.92 M_2SM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2SM_00001 C24 C 0 6.285 5.717 2.153 1 M_2SM_00001 O23 O 0 5.615 5.591 3.415 2 M_2SM_00001 C22 C 0 4.901 4.483 3.606 3 M_2SM_00001 O25 O 0 4.885 3.547 2.870 4 M_2SM_00001 C4 C 0 4.125 4.565 4.881 5 M_2SM_00001 C3 C 0 4.273 3.511 5.779 6 M_2SM_00001 C2 C 0 3.574 3.491 6.964 7 M_2SM_00001 C1 C 0 2.720 4.503 7.285 8 M_2SM_00001 C6 C 0 2.545 5.563 6.414 9 M_2SM_00001 C5 C 0 3.247 5.583 5.212 10 M_2SM_00001 S7 S 0 2.842 6.896 4.087 11 M_2SM_00001 O18 O 0 2.909 6.411 2.747 12 M_2SM_00001 O17 O 0 1.647 7.524 4.540 13 M_2SM_00001 N8 N 0 4.080 7.991 4.166 14 M_2SM_00001 C9 C 0 4.444 8.641 5.316 15 M_2SM_00001 O20 O 0 3.868 8.437 6.374 16 M_2SM_00001 N10 N 0 5.510 9.488 5.212 17 M_2SM_00001 C11 C 0 6.233 9.922 4.092 18 M_2SM_00001 N12 N 0 7.057 10.923 4.361 19 M_2SM_00001 C13 C 0 7.721 11.415 3.283 20 M_2SM_00001 C28 C 0 8.647 12.575 3.552 21 M_2SM_00001 C14 C 0 7.577 10.879 2.041 22 M_2SM_00001 C15 C 0 6.748 9.826 1.914 23 M_2SM_00001 N16 N 0 6.034 9.323 2.932 24 M_2SM_00001 H24 H 0 6.794 4.923 1.981 25 M_2SM_00001 H24A H 0 6.871 6.476 2.178 26 M_2SM_00001 H24B H 0 5.635 5.838 1.459 27 M_2SM_00001 H3 H 0 4.852 2.812 5.575 28 M_2SM_00001 H2 H 0 3.687 2.780 7.554 29 M_2SM_00001 H1 H 0 2.255 4.481 8.091 30 M_2SM_00001 H6 H 0 1.962 6.255 6.628 31 M_2SM_00001 HN8 H 0 4.518 8.161 3.445 32 M_2SM_00001 HN10 H 0 5.785 9.809 5.961 33 M_2SM_00001 H28 H 0 8.960 12.935 2.718 34 M_2SM_00001 H28A H 0 9.395 12.274 4.072 35 M_2SM_00001 H28B H 0 8.174 13.256 4.037 36 M_2SM_00001 H14 H 0 8.033 11.227 1.309 37 M_2SM_00001 H15 H 0 6.666 9.426 1.078 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2SM_00001 C24 O23 SING 1 M_2SM_00001 O23 C22 SING 2 M_2SM_00001 C22 O25 DOUB 3 M_2SM_00001 C22 C4 SING 4 M_2SM_00001 C4 C3 DOUB 5 M_2SM_00001 C4 C5 SING 6 M_2SM_00001 C3 C2 SING 7 M_2SM_00001 C2 C1 DOUB 8 M_2SM_00001 C1 C6 SING 9 M_2SM_00001 C6 C5 DOUB 10 M_2SM_00001 C5 S7 SING 11 M_2SM_00001 S7 O18 DOUB 12 M_2SM_00001 S7 O17 DOUB 13 M_2SM_00001 S7 N8 SING 14 M_2SM_00001 N8 C9 SING 15 M_2SM_00001 C9 O20 DOUB 16 M_2SM_00001 C9 N10 SING 17 M_2SM_00001 N10 C11 SING 18 M_2SM_00001 C11 N12 DOUB 19 M_2SM_00001 C11 N16 SING 20 M_2SM_00001 N12 C13 SING 21 M_2SM_00001 C13 C28 SING 22 M_2SM_00001 C13 C14 DOUB 23 M_2SM_00001 C14 C15 SING 24 M_2SM_00001 C15 N16 DOUB 25 M_2SM_00001 C24 H24 SING 26 M_2SM_00001 C24 H24A SING 27 M_2SM_00001 C24 H24B SING 28 M_2SM_00001 C3 H3 SING 29 M_2SM_00001 C2 H2 SING 30 M_2SM_00001 C1 H1 SING 31 M_2SM_00001 C6 H6 SING 32 M_2SM_00001 N8 HN8 SING 33 M_2SM_00001 N10 HN10 SING 34 M_2SM_00001 C28 H28 SING 35 M_2SM_00001 C28 H28A SING 36 M_2SM_00001 C28 H28B SING 37 M_2SM_00001 C14 H14 SING 38 M_2SM_00001 C15 H15 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2SM_00001 SMILES 'Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC' M_2SM_00001 SMILES_CANONICAL 'Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC' M_2SM_00001 InChI ;InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20) ; M_2SM_00001 InChIKey VGBNSONMEGTIDX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2SM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2SX_00001 # _pdbx_chem_comp_model.id M_2SX_00001 _pdbx_chem_comp_model.comp_id 2SX # _pdbx_chem_comp_model_reference.model_id M_2SX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZUGPIA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2SX_00001 experiment_temperature 295.0 M_2SX_00001 publication_doi 10.1107/S010876819500838X M_2SX_00001 r_factor 2.0 M_2SX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2SX_00001 O14 O 0 -2.681 3.447 8.596 1 M_2SX_00001 C12 C 0 -3.496 4.018 7.893 2 M_2SX_00001 O13 O 0 -3.550 5.323 7.793 3 M_2SX_00001 C11 C 0 -4.524 3.338 7.039 4 M_2SX_00001 C9 C 0 -4.556 1.861 7.139 5 M_2SX_00001 C5 C 0 -3.653 0.927 6.519 6 M_2SX_00001 C4 C 0 -2.580 1.060 5.630 7 M_2SX_00001 C1 C 0 -1.959 -0.089 5.224 8 M_2SX_00001 BR1 BR 0 -0.525 0.020 3.974 9 M_2SX_00001 C8 C 0 -5.425 1.115 7.852 10 M_2SX_00001 N7 N 0 -5.149 -0.219 7.738 11 M_2SX_00001 C6 C 0 -4.045 -0.356 6.931 12 M_2SX_00001 C3 C 0 -3.376 -1.505 6.530 13 M_2SX_00001 C2 C 0 -2.311 -1.356 5.669 14 M_2SX_00001 H1 H 0 -2.954 5.710 8.163 15 M_2SX_00001 H2 H 0 -4.459 3.589 6.088 16 M_2SX_00001 H3 H 0 -5.411 3.678 7.240 17 M_2SX_00001 H4 H 0 -2.263 1.943 5.317 18 M_2SX_00001 H5 H 0 -6.147 1.373 8.433 19 M_2SX_00001 H6 H 0 -5.487 -0.955 8.197 20 M_2SX_00001 H7 H 0 -3.651 -2.385 6.834 21 M_2SX_00001 H8 H 0 -1.868 -2.165 5.342 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2SX_00001 N7 C8 SING 1 M_2SX_00001 N7 C6 SING 2 M_2SX_00001 C3 C6 DOUB 3 M_2SX_00001 C3 C2 SING 4 M_2SX_00001 C8 C9 DOUB 5 M_2SX_00001 C6 C5 SING 6 M_2SX_00001 C2 C1 DOUB 7 M_2SX_00001 C9 C5 SING 8 M_2SX_00001 C9 C11 SING 9 M_2SX_00001 C5 C4 DOUB 10 M_2SX_00001 C1 C4 SING 11 M_2SX_00001 C1 BR1 SING 12 M_2SX_00001 C11 C12 SING 13 M_2SX_00001 O14 C12 DOUB 14 M_2SX_00001 C12 O13 SING 15 M_2SX_00001 O13 H1 SING 16 M_2SX_00001 C11 H2 SING 17 M_2SX_00001 C11 H3 SING 18 M_2SX_00001 C4 H4 SING 19 M_2SX_00001 C8 H5 SING 20 M_2SX_00001 N7 H6 SING 21 M_2SX_00001 C3 H7 SING 22 M_2SX_00001 C2 H8 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2SX_00001 SMILES 'c1cc2c(cc1Br)c(c[nH]2)CC(=O)O' M_2SX_00001 SMILES_CANONICAL 'c1cc2c(cc1Br)c(c[nH]2)CC(=O)O' M_2SX_00001 InChI ;InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14) ; M_2SX_00001 InChIKey WTFGHMZUJMRWBK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2SX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2TU_00001 # _pdbx_chem_comp_model.id M_2TU_00001 _pdbx_chem_comp_model.comp_id 2TU # _pdbx_chem_comp_model_reference.model_id M_2TU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TURIDN10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2TU_00001 experiment_temperature 295.0 M_2TU_00001 publication_doi 10.1107/S0567740877002623 M_2TU_00001 r_factor 2.3 M_2TU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2TU_00001 N1 N 0 0.367 -0.777 2.592 1 M_2TU_00001 C2 C 0 -0.311 0.294 2.078 2 M_2TU_00001 S2 S 0 0.001 1.882 2.519 3 M_2TU_00001 N3 N 0 -1.275 0.004 1.163 4 M_2TU_00001 C4 C 0 -1.665 -1.261 0.746 5 M_2TU_00001 O4 O 0 -2.626 -1.371 -0.010 6 M_2TU_00001 C5 C 0 -0.871 -2.332 1.277 7 M_2TU_00001 C6 C 0 0.095 -2.060 2.159 8 M_2TU_00001 "C1'" C 0 1.363 -0.517 3.684 9 M_2TU_00001 "C2'" C 0 0.650 -0.269 5.013 10 M_2TU_00001 "O2'" O 0 1.487 0.534 5.818 11 M_2TU_00001 "C3'" C 0 0.601 -1.685 5.581 12 M_2TU_00001 "O3'" O 0 0.327 -1.749 6.962 13 M_2TU_00001 "C4'" C 0 1.970 -2.216 5.180 14 M_2TU_00001 "O4'" O 0 2.176 -1.658 3.854 15 M_2TU_00001 "C5'" C 0 2.056 -3.712 5.169 16 M_2TU_00001 "O5'" O 0 3.406 -4.152 5.029 17 M_2TU_00001 HN3 H 0 -1.659 0.670 0.857 18 M_2TU_00001 H5 H 0 -1.063 -3.191 1.040 19 M_2TU_00001 H6 H 0 0.619 -2.702 2.445 20 M_2TU_00001 "H1'" H 0 1.878 0.248 3.414 21 M_2TU_00001 "H2'" H 0 -0.166 0.105 4.875 22 M_2TU_00001 "HO2'" H 0 1.037 0.993 6.224 23 M_2TU_00001 "H3'" H 0 -0.111 -2.205 5.100 24 M_2TU_00001 "HO3'" H 0 0.816 -1.325 7.362 25 M_2TU_00001 "H4'" H 0 2.654 -1.844 5.760 26 M_2TU_00001 "H5'" H 0 1.760 -4.049 5.971 27 M_2TU_00001 "H5'A" H 0 1.496 -4.102 4.454 28 M_2TU_00001 "HO5'" H 0 3.466 -4.538 4.454 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2TU_00001 N1 C2 SING 1 M_2TU_00001 N1 C6 SING 2 M_2TU_00001 N1 "C1'" SING 3 M_2TU_00001 C2 S2 DOUB 4 M_2TU_00001 C2 N3 SING 5 M_2TU_00001 N3 C4 SING 6 M_2TU_00001 C4 O4 DOUB 7 M_2TU_00001 C4 C5 SING 8 M_2TU_00001 C5 C6 DOUB 9 M_2TU_00001 "C1'" "C2'" SING 10 M_2TU_00001 "C1'" "O4'" SING 11 M_2TU_00001 "C2'" "O2'" SING 12 M_2TU_00001 "C2'" "C3'" SING 13 M_2TU_00001 "C3'" "O3'" SING 14 M_2TU_00001 "C3'" "C4'" SING 15 M_2TU_00001 "C4'" "O4'" SING 16 M_2TU_00001 "C4'" "C5'" SING 17 M_2TU_00001 "C5'" "O5'" SING 18 M_2TU_00001 N3 HN3 SING 19 M_2TU_00001 C5 H5 SING 20 M_2TU_00001 C6 H6 SING 21 M_2TU_00001 "C1'" "H1'" SING 22 M_2TU_00001 "C2'" "H2'" SING 23 M_2TU_00001 "O2'" "HO2'" SING 24 M_2TU_00001 "C3'" "H3'" SING 25 M_2TU_00001 "O3'" "HO3'" SING 26 M_2TU_00001 "C4'" "H4'" SING 27 M_2TU_00001 "C5'" "H5'" SING 28 M_2TU_00001 "C5'" "H5'A" SING 29 M_2TU_00001 "O5'" "HO5'" SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2TU_00001 SMILES 'c1cn(c(=S)[nH]c1=O)C2C(C(C(O2)CO)O)O' M_2TU_00001 SMILES_CANONICAL 'c1cn(c(=S)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O' M_2TU_00001 InChI ;InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1 ; M_2TU_00001 InChIKey GJTBSTBJLVYKAU-XVFCMESISA-N # _pdbx_chem_comp_model_audit.model_id M_2TU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2YB_00001 # _pdbx_chem_comp_model.id M_2YB_00001 _pdbx_chem_comp_model.comp_id 2YB # _pdbx_chem_comp_model_reference.model_id M_2YB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RAVXUJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2YB_00001 experiment_temperature 100.0 M_2YB_00001 publication_doi 10.1021/jm300170m M_2YB_00001 r_factor 6.27 M_2YB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2YB_00001 C4 C 0 1.079 6.859 5.367 1 M_2YB_00001 C6 C 0 1.716 5.279 3.683 2 M_2YB_00001 C7 C 0 3.047 4.878 3.022 3 M_2YB_00001 C8 C 0 3.545 5.978 2.075 4 M_2YB_00001 C10 C 0 4.340 4.222 0.044 5 M_2YB_00001 C13 C 0 -0.219 6.335 5.492 6 M_2YB_00001 C15 C 0 -2.444 6.174 6.617 7 M_2YB_00001 C17 C 0 -1.419 8.055 8.663 8 M_2YB_00001 C20 C 0 -2.918 8.789 10.892 9 M_2YB_00001 C21 C 0 -1.914 7.871 11.042 10 M_2YB_00001 C22 C 0 -1.686 7.244 12.398 11 M_2YB_00001 C24 C 0 -1.075 5.054 13.216 12 M_2YB_00001 C26 C 0 -1.703 4.157 15.372 13 M_2YB_00001 C28 C 0 -1.075 1.599 15.701 14 M_2YB_00001 C1 C 0 1.275 9.179 8.342 15 M_2YB_00001 C2 C 0 0.707 8.214 7.330 16 M_2YB_00001 C3 C 0 1.505 7.800 6.277 17 M_2YB_00001 O5 O 0 1.966 6.504 4.399 18 M_2YB_00001 S9 S 0 4.922 5.501 1.096 19 M_2YB_00001 O11 O 0 5.948 4.956 1.955 20 M_2YB_00001 O12 O 0 5.266 6.635 0.270 21 M_2YB_00001 C14 C 0 -1.054 6.747 6.526 22 M_2YB_00001 C16 C 0 -0.574 7.652 7.479 23 M_2YB_00001 C18 C 0 -2.461 8.968 8.543 24 M_2YB_00001 C19 C 0 -3.202 9.325 9.646 25 M_2YB_00001 O23 O 0 -1.033 5.992 12.208 26 M_2YB_00001 C25 C 0 -1.676 5.229 14.451 27 M_2YB_00001 C27 C 0 -1.109 2.966 15.047 28 M_2YB_00001 C30 C 0 -0.765 1.576 17.188 29 M_2YB_00001 C31 C 0 -0.739 0.186 17.736 30 M_2YB_00001 O32 O 0 -1.442 0.009 18.843 31 M_2YB_00001 O33 O 0 -0.132 -0.725 17.202 32 M_2YB_00001 C34 C 0 -0.026 0.869 14.842 33 M_2YB_00001 O35 O 0 0.087 1.606 13.592 34 M_2YB_00001 C36 C 0 -0.471 2.858 13.801 35 M_2YB_00001 C37 C 0 -0.437 3.858 12.894 36 M_2YB_00001 C38 C 0 -1.148 7.511 9.920 37 M_2YB_00001 H1 H 0 1.418 4.585 4.290 38 M_2YB_00001 H2 H 0 1.032 5.414 3.007 39 M_2YB_00001 H3 H 0 3.712 4.720 3.712 40 M_2YB_00001 H4 H 0 2.926 4.055 2.525 41 M_2YB_00001 H5 H 0 2.817 6.236 1.487 42 M_2YB_00001 H6 H 0 3.789 6.756 2.598 43 M_2YB_00001 H7 H 0 3.621 4.555 -0.497 44 M_2YB_00001 H8 H 0 5.056 3.923 -0.522 45 M_2YB_00001 H9 H 0 4.026 3.488 0.577 46 M_2YB_00001 H10 H 0 -0.521 5.706 4.874 47 M_2YB_00001 H11 H 0 -2.536 5.454 5.989 48 M_2YB_00001 H12 H 0 -2.595 5.846 7.505 49 M_2YB_00001 H13 H 0 -3.086 6.859 6.416 50 M_2YB_00001 H14 H 0 -3.414 9.055 11.630 51 M_2YB_00001 H15 H 0 -1.136 7.827 12.946 52 M_2YB_00001 H16 H 0 -2.534 7.112 12.851 53 M_2YB_00001 H17 H 0 -2.122 4.259 16.194 54 M_2YB_00001 H18 H 0 -1.944 1.168 15.562 55 M_2YB_00001 H19 H 0 1.821 9.829 7.892 56 M_2YB_00001 H20 H 0 0.556 9.625 8.795 57 M_2YB_00001 H21 H 0 1.807 8.698 8.978 58 M_2YB_00001 H22 H 0 2.353 8.168 6.182 59 M_2YB_00001 H23 H 0 -2.658 9.338 7.713 60 M_2YB_00001 H24 H 0 -3.901 9.932 9.555 61 M_2YB_00001 H25 H 0 -2.060 6.046 14.674 62 M_2YB_00001 H26 H 0 -1.435 2.094 17.659 63 M_2YB_00001 H27 H 0 0.097 1.995 17.338 64 M_2YB_00001 H28 H 0 -1.465 -0.790 19.029 65 M_2YB_00001 H29 H 0 -0.307 -0.043 14.670 66 M_2YB_00001 H30 H 0 0.829 0.848 15.299 67 M_2YB_00001 H31 H 0 -0.002 3.753 12.080 68 M_2YB_00001 H32 H 0 -0.452 6.901 10.019 69 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2YB_00001 C19 C20 DOUB 1 M_2YB_00001 C19 C18 SING 2 M_2YB_00001 C20 C21 SING 3 M_2YB_00001 C18 C17 DOUB 4 M_2YB_00001 C21 C22 SING 5 M_2YB_00001 C21 C38 DOUB 6 M_2YB_00001 C17 C38 SING 7 M_2YB_00001 C17 C16 SING 8 M_2YB_00001 C1 C2 SING 9 M_2YB_00001 C22 O23 SING 10 M_2YB_00001 C16 C2 DOUB 11 M_2YB_00001 C16 C14 SING 12 M_2YB_00001 C2 C3 SING 13 M_2YB_00001 O23 C24 SING 14 M_2YB_00001 C15 C14 SING 15 M_2YB_00001 C14 C13 DOUB 16 M_2YB_00001 C3 C4 DOUB 17 M_2YB_00001 C24 C25 DOUB 18 M_2YB_00001 C24 C37 SING 19 M_2YB_00001 C25 C26 SING 20 M_2YB_00001 O33 C31 DOUB 21 M_2YB_00001 C37 C36 DOUB 22 M_2YB_00001 C13 C4 SING 23 M_2YB_00001 C4 O5 SING 24 M_2YB_00001 C30 C31 SING 25 M_2YB_00001 C30 C28 SING 26 M_2YB_00001 C26 C27 DOUB 27 M_2YB_00001 C36 C27 SING 28 M_2YB_00001 C36 O35 SING 29 M_2YB_00001 C31 O32 SING 30 M_2YB_00001 C27 C28 SING 31 M_2YB_00001 O5 C6 SING 32 M_2YB_00001 O35 C34 SING 33 M_2YB_00001 C6 C7 SING 34 M_2YB_00001 C28 C34 SING 35 M_2YB_00001 C7 C8 SING 36 M_2YB_00001 C10 S9 SING 37 M_2YB_00001 C8 S9 SING 38 M_2YB_00001 O11 S9 DOUB 39 M_2YB_00001 S9 O12 DOUB 40 M_2YB_00001 C6 H1 SING 41 M_2YB_00001 C6 H2 SING 42 M_2YB_00001 C7 H3 SING 43 M_2YB_00001 C7 H4 SING 44 M_2YB_00001 C8 H5 SING 45 M_2YB_00001 C8 H6 SING 46 M_2YB_00001 C10 H7 SING 47 M_2YB_00001 C10 H8 SING 48 M_2YB_00001 C10 H9 SING 49 M_2YB_00001 C13 H10 SING 50 M_2YB_00001 C15 H11 SING 51 M_2YB_00001 C15 H12 SING 52 M_2YB_00001 C15 H13 SING 53 M_2YB_00001 C20 H14 SING 54 M_2YB_00001 C22 H15 SING 55 M_2YB_00001 C22 H16 SING 56 M_2YB_00001 C26 H17 SING 57 M_2YB_00001 C28 H18 SING 58 M_2YB_00001 C1 H19 SING 59 M_2YB_00001 C1 H20 SING 60 M_2YB_00001 C1 H21 SING 61 M_2YB_00001 C3 H22 SING 62 M_2YB_00001 C18 H23 SING 63 M_2YB_00001 C19 H24 SING 64 M_2YB_00001 C25 H25 SING 65 M_2YB_00001 C30 H26 SING 66 M_2YB_00001 C30 H27 SING 67 M_2YB_00001 O32 H28 SING 68 M_2YB_00001 C34 H29 SING 69 M_2YB_00001 C34 H30 SING 70 M_2YB_00001 C37 H31 SING 71 M_2YB_00001 C38 H32 SING 72 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2YB_00001 SMILES 'Cc1cc(cc(c1c2cccc(c2)COc3ccc4c(c3)OCC4CC(=O)O)C)OCCCS(=O)(=O)C' M_2YB_00001 SMILES_CANONICAL 'Cc1cc(cc(c1c2cccc(c2)COc3ccc4c(c3)OC[C@H]4CC(=O)O)C)OCCCS(=O)(=O)C' M_2YB_00001 InChI ;InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1 ; M_2YB_00001 InChIKey BZCALJIHZVNMGJ-HSZRJFAPSA-N # _pdbx_chem_comp_model_audit.model_id M_2YB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_2ZX_00001 # _pdbx_chem_comp_model.id M_2ZX_00001 _pdbx_chem_comp_model.comp_id 2ZX # _pdbx_chem_comp_model_reference.model_id M_2ZX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PECWEB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_2ZX_00001 experiment_temperature 100.0 M_2ZX_00001 publication_doi 10.1107/S160053681204768X M_2ZX_00001 r_factor 3.62 M_2ZX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_2ZX_00001 N1 N 0 2.208 1.204 11.440 1 M_2ZX_00001 C2 C 0 1.331 2.194 11.308 2 M_2ZX_00001 C3 C 0 0.552 2.359 10.140 3 M_2ZX_00001 C4 C 0 -0.300 3.417 10.157 4 M_2ZX_00001 CL5 CL 0 -1.333 3.682 8.783 5 M_2ZX_00001 N6 N 0 -0.453 4.302 11.136 6 M_2ZX_00001 C7 C 0 0.331 4.085 12.211 7 M_2ZX_00001 N8 N 0 0.216 4.944 13.228 8 M_2ZX_00001 N9 N 0 1.198 3.058 12.338 9 M_2ZX_00001 H1 H 0 2.371 0.645 10.781 10 M_2ZX_00001 H2 H 0 2.620 1.118 12.209 11 M_2ZX_00001 H3 H 0 0.619 1.773 9.396 12 M_2ZX_00001 H4 H 0 -0.308 5.606 13.151 13 M_2ZX_00001 H5 H 0 0.716 4.853 13.835 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_2ZX_00001 N8 C7 SING 1 M_2ZX_00001 N9 C7 DOUB 2 M_2ZX_00001 N9 C2 SING 3 M_2ZX_00001 N1 C2 SING 4 M_2ZX_00001 C7 N6 SING 5 M_2ZX_00001 C2 C3 DOUB 6 M_2ZX_00001 N6 C4 DOUB 7 M_2ZX_00001 C3 C4 SING 8 M_2ZX_00001 C4 CL5 SING 9 M_2ZX_00001 N1 H1 SING 10 M_2ZX_00001 N1 H2 SING 11 M_2ZX_00001 C3 H3 SING 12 M_2ZX_00001 N8 H4 SING 13 M_2ZX_00001 N8 H5 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_2ZX_00001 SMILES 'c1c(nc(nc1Cl)N)N' M_2ZX_00001 SMILES_CANONICAL 'c1c(nc(nc1Cl)N)N' M_2ZX_00001 InChI 'InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)' M_2ZX_00001 InChIKey QJIUMVUZDYPQRT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_2ZX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_308_00001 # _pdbx_chem_comp_model.id M_308_00001 _pdbx_chem_comp_model.comp_id 308 # _pdbx_chem_comp_model_reference.model_id M_308_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MITJUW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_308_00001 experiment_temperature 297.0 M_308_00001 publication_doi 10.2116/analsci.30.365 M_308_00001 r_factor 3.39 M_308_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_308_00001 N1 N 0 9.372 0.000 4.589 1 M_308_00001 C10 C 0 8.384 0.000 3.481 2 M_308_00001 C7 C 0 6.951 0.000 4.031 3 M_308_00001 C1 C 0 5.961 0.000 2.900 4 M_308_00001 C8 C 0 8.583 1.245 2.628 5 M_308_00001 C5 C 0 7.586 1.240 1.473 6 M_308_00001 C6 C 0 6.155 1.241 2.043 7 M_308_00001 C4 C 0 7.799 0.000 0.630 8 M_308_00001 C9 C 0 8.583 -1.245 2.628 9 M_308_00001 C3 C 0 7.586 -1.240 1.473 10 M_308_00001 C2 C 0 6.155 -1.241 2.043 11 M_308_00001 HN1 H 0 9.280 -0.726 5.209 12 M_308_00001 HN1A H 0 9.280 0.726 5.209 13 M_308_00001 H7 H 0 6.816 0.786 4.584 14 M_308_00001 H7A H 0 6.816 -0.786 4.584 15 M_308_00001 H1 H 0 5.051 0.000 3.267 16 M_308_00001 H8 H 0 9.488 1.261 2.279 17 M_308_00001 H8A H 0 8.453 2.038 3.171 18 M_308_00001 H5 H 0 7.719 2.038 0.921 19 M_308_00001 H6 H 0 5.511 1.245 1.317 20 M_308_00001 H6A H 0 6.014 2.037 2.579 21 M_308_00001 H4 H 0 8.700 0.000 0.271 22 M_308_00001 H4A H 0 7.175 -0.000 -0.113 23 M_308_00001 H9 H 0 9.488 -1.261 2.279 24 M_308_00001 H9A H 0 8.453 -2.038 3.171 25 M_308_00001 H3 H 0 7.719 -2.038 0.921 26 M_308_00001 H2 H 0 6.014 -2.037 2.579 27 M_308_00001 H2A H 0 5.511 -1.245 1.317 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_308_00001 N1 C10 SING 1 M_308_00001 C10 C7 SING 2 M_308_00001 C10 C8 SING 3 M_308_00001 C10 C9 SING 4 M_308_00001 C7 C1 SING 5 M_308_00001 C1 C6 SING 6 M_308_00001 C1 C2 SING 7 M_308_00001 C8 C5 SING 8 M_308_00001 C5 C6 SING 9 M_308_00001 C5 C4 SING 10 M_308_00001 C4 C3 SING 11 M_308_00001 C9 C3 SING 12 M_308_00001 C3 C2 SING 13 M_308_00001 N1 HN1 SING 14 M_308_00001 N1 HN1A SING 15 M_308_00001 C7 H7 SING 16 M_308_00001 C7 H7A SING 17 M_308_00001 C1 H1 SING 18 M_308_00001 C8 H8 SING 19 M_308_00001 C8 H8A SING 20 M_308_00001 C5 H5 SING 21 M_308_00001 C6 H6 SING 22 M_308_00001 C6 H6A SING 23 M_308_00001 C4 H4 SING 24 M_308_00001 C4 H4A SING 25 M_308_00001 C9 H9 SING 26 M_308_00001 C9 H9A SING 27 M_308_00001 C3 H3 SING 28 M_308_00001 C2 H2 SING 29 M_308_00001 C2 H2A SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_308_00001 SMILES 'C1C2CC3CC1CC(C2)(C3)N' M_308_00001 SMILES_CANONICAL 'C1C2CC3CC1CC(C2)(C3)N' M_308_00001 InChI 'InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10-' M_308_00001 InChIKey DKNWSYNQZKUICI-CHIWXEEVSA-N # _pdbx_chem_comp_model_audit.model_id M_308_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_33D_00001 # _pdbx_chem_comp_model.id M_33D_00001 _pdbx_chem_comp_model.comp_id 33D # _pdbx_chem_comp_model_reference.model_id M_33D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QAYZAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_33D_00001 experiment_temperature 198.0 M_33D_00001 publication_doi 10.1002/ejoc.200500431 M_33D_00001 r_factor 6.31 M_33D_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_33D_00001 C1 C 0 3.556 0.616 3.411 1 M_33D_00001 O1 O 0 2.694 0.842 2.550 2 M_33D_00001 C3 C 0 5.755 0.663 2.060 3 M_33D_00001 C5 C 0 6.888 1.699 1.782 4 M_33D_00001 C4 C 0 4.801 0.647 0.845 5 M_33D_00001 C2 C 0 5.010 1.231 3.222 6 M_33D_00001 C6 C 0 6.381 -0.600 2.305 7 M_33D_00001 HC1 H 0 3.577 -0.349 3.467 8 M_33D_00001 HC2 H 0 3.076 0.974 4.102 9 M_33D_00001 H1 H 0 2.366 0.194 1.931 10 M_33D_00001 HC3 H 0 4.878 2.115 3.159 11 M_33D_00001 HC4 H 0 5.392 0.967 4.065 12 M_33D_00001 H41 H 0 5.641 0.605 -0.009 13 M_33D_00001 H42 H 0 4.762 1.719 0.618 14 M_33D_00001 H43 H 0 4.265 0.249 0.612 15 M_33D_00001 H61 H 0 6.890 -0.564 3.119 16 M_33D_00001 H62 H 0 5.670 -1.320 2.530 17 M_33D_00001 H63 H 0 6.861 -0.937 1.613 18 M_33D_00001 H51 H 0 6.504 2.527 1.616 19 M_33D_00001 H52 H 0 7.381 1.412 0.989 20 M_33D_00001 H53 H 0 7.481 1.716 2.507 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_33D_00001 C1 O1 SING 1 M_33D_00001 C1 C2 SING 2 M_33D_00001 C3 C4 SING 3 M_33D_00001 C3 C5 SING 4 M_33D_00001 C3 C6 SING 5 M_33D_00001 C3 C2 SING 6 M_33D_00001 C1 HC1 SING 7 M_33D_00001 C1 HC2 SING 8 M_33D_00001 O1 H1 SING 9 M_33D_00001 C2 HC3 SING 10 M_33D_00001 C2 HC4 SING 11 M_33D_00001 C4 H41 SING 12 M_33D_00001 C4 H42 SING 13 M_33D_00001 C4 H43 SING 14 M_33D_00001 C5 H51 SING 15 M_33D_00001 C5 H52 SING 16 M_33D_00001 C5 H53 SING 17 M_33D_00001 C6 H61 SING 18 M_33D_00001 C6 H62 SING 19 M_33D_00001 C6 H63 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_33D_00001 SMILES 'CC(C)(C)CCO' M_33D_00001 SMILES_CANONICAL 'CC(C)(C)CCO' M_33D_00001 InChI 'InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3' M_33D_00001 InChIKey DUXCSEISVMREAX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_33D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_34A_00001 # _pdbx_chem_comp_model.id M_34A_00001 _pdbx_chem_comp_model.comp_id 34A # _pdbx_chem_comp_model_reference.model_id M_34A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WEMFAV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_34A_00001 experiment_temperature 295.0 M_34A_00001 publication_doi None M_34A_00001 r_factor 4.9 M_34A_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_34A_00001 N1 N 0 1.583 20.531 2.182 1 M_34A_00001 C1 C 0 0.685 19.712 2.896 2 M_34A_00001 C2 C 0 -0.601 20.132 3.196 3 M_34A_00001 C3 C 0 -1.406 19.352 3.997 4 M_34A_00001 C4 C 0 -0.990 18.140 4.520 5 M_34A_00001 C5 C 0 0.296 17.698 4.191 6 M_34A_00001 C6 C 0 1.108 18.484 3.395 7 M_34A_00001 C7 C 0 -1.910 17.355 5.400 8 M_34A_00001 C8 C 0 0.810 16.368 4.671 9 M_34A_00001 HN11 H 0 1.164 21.047 1.740 10 M_34A_00001 HN12 H 0 2.163 20.074 1.741 11 M_34A_00001 H2 H 0 -0.936 20.965 2.851 12 M_34A_00001 H3 H 0 -2.304 19.651 4.185 13 M_34A_00001 H6 H 0 1.937 18.190 3.190 14 M_34A_00001 H71 H 0 -1.543 17.094 6.208 15 M_34A_00001 H72 H 0 -2.724 17.816 5.577 16 M_34A_00001 H73 H 0 -2.143 16.508 5.027 17 M_34A_00001 H81 H 0 1.518 16.066 4.165 18 M_34A_00001 H82 H 0 0.139 15.662 4.618 19 M_34A_00001 H83 H 0 0.992 16.357 5.528 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_34A_00001 N1 C1 SING 1 M_34A_00001 N1 HN11 SING 2 M_34A_00001 N1 HN12 SING 3 M_34A_00001 C1 C2 DOUB 4 M_34A_00001 C1 C6 SING 5 M_34A_00001 C2 C3 SING 6 M_34A_00001 C2 H2 SING 7 M_34A_00001 C3 C4 DOUB 8 M_34A_00001 C3 H3 SING 9 M_34A_00001 C4 C5 SING 10 M_34A_00001 C4 C7 SING 11 M_34A_00001 C5 C6 DOUB 12 M_34A_00001 C5 C8 SING 13 M_34A_00001 C6 H6 SING 14 M_34A_00001 C7 H71 SING 15 M_34A_00001 C7 H72 SING 16 M_34A_00001 C7 H73 SING 17 M_34A_00001 C8 H81 SING 18 M_34A_00001 C8 H82 SING 19 M_34A_00001 C8 H83 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_34A_00001 SMILES 'Cc1ccc(cc1C)N' M_34A_00001 SMILES_CANONICAL 'Cc1ccc(cc1C)N' M_34A_00001 InChI 'InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3' M_34A_00001 InChIKey DOLQYFPDPKPQSS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_34A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_34D_00001 # _pdbx_chem_comp_model.id M_34D_00001 _pdbx_chem_comp_model.comp_id 34D # _pdbx_chem_comp_model_reference.model_id M_34D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UCEMEV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_34D_00001 experiment_temperature 293.0 M_34D_00001 publication_doi None M_34D_00001 r_factor 3.22 M_34D_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_34D_00001 C2 C 0 16.138 3.589 6.062 1 M_34D_00001 C3 C 0 16.640 2.720 7.006 2 M_34D_00001 O3 O 0 15.745 2.123 7.844 3 M_34D_00001 C4 C 0 18.001 2.483 7.089 4 M_34D_00001 C5 C 0 18.855 3.126 6.211 5 M_34D_00001 C1 C 0 17.011 4.235 5.196 6 M_34D_00001 C6 C 0 18.364 4.011 5.269 7 M_34D_00001 C C 0 16.517 5.185 4.181 8 M_34D_00001 O1 O 0 17.261 5.712 3.377 9 M_34D_00001 O2 O 0 15.230 5.406 4.199 10 M_34D_00001 O5 O 0 20.207 2.918 6.226 11 M_34D_00001 H2 H 0 15.221 3.741 6.005 12 M_34D_00001 H3 H 0 16.139 1.601 8.337 13 M_34D_00001 H4 H 0 18.339 1.899 7.730 14 M_34D_00001 H6 H 0 18.943 4.450 4.689 15 M_34D_00001 HA H 0 15.045 5.990 3.653 16 M_34D_00001 H5 H 0 20.398 2.399 6.831 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_34D_00001 C2 C3 DOUB 1 M_34D_00001 C2 C1 SING 2 M_34D_00001 C2 H2 SING 3 M_34D_00001 C3 O3 SING 4 M_34D_00001 C3 C4 SING 5 M_34D_00001 O3 H3 SING 6 M_34D_00001 C4 C5 DOUB 7 M_34D_00001 C4 H4 SING 8 M_34D_00001 C5 C6 SING 9 M_34D_00001 C5 O5 SING 10 M_34D_00001 C1 C6 DOUB 11 M_34D_00001 C1 C SING 12 M_34D_00001 C6 H6 SING 13 M_34D_00001 C O1 DOUB 14 M_34D_00001 C O2 SING 15 M_34D_00001 O2 HA SING 16 M_34D_00001 O5 H5 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_34D_00001 SMILES 'c1c(cc(cc1O)O)C(=O)O' M_34D_00001 SMILES_CANONICAL 'c1c(cc(cc1O)O)C(=O)O' M_34D_00001 InChI 'InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)' M_34D_00001 InChIKey UYEMGAFJOZZIFP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_34D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_34Z_00001 # _pdbx_chem_comp_model.id M_34Z_00001 _pdbx_chem_comp_model.comp_id 34Z # _pdbx_chem_comp_model_reference.model_id M_34Z_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LADCAW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_34Z_00001 experiment_temperature 120.0 M_34Z_00001 publication_doi 10.1039/c0ce00052c M_34Z_00001 r_factor 2.5 M_34Z_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_34Z_00001 CL4 CL 0 -1.611 5.432 11.634 1 M_34Z_00001 C4 C 0 -0.904 5.650 10.071 2 M_34Z_00001 C5 C 0 -0.699 6.940 9.594 3 M_34Z_00001 C6 C 0 -0.109 7.128 8.350 4 M_34Z_00001 C3 C 0 -0.530 4.543 9.300 5 M_34Z_00001 CL3 CL 0 -0.820 2.933 9.865 6 M_34Z_00001 C2 C 0 0.077 4.732 8.064 7 M_34Z_00001 C1 C 0 0.290 6.028 7.588 8 M_34Z_00001 C C 0 0.967 6.209 6.267 9 M_34Z_00001 O2 O 0 1.485 5.277 5.663 10 M_34Z_00001 O1 O 0 0.955 7.453 5.827 11 M_34Z_00001 H5 H 0 -0.960 7.690 10.116 12 M_34Z_00001 H6 H 0 0.022 8.008 8.017 13 M_34Z_00001 H2 H 0 0.346 3.984 7.544 14 M_34Z_00001 H1 H 0 1.339 7.488 5.020 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_34Z_00001 CL4 C4 SING 1 M_34Z_00001 C4 C5 DOUB 2 M_34Z_00001 C4 C3 SING 3 M_34Z_00001 C5 C6 SING 4 M_34Z_00001 C6 C1 DOUB 5 M_34Z_00001 C3 CL3 SING 6 M_34Z_00001 C3 C2 DOUB 7 M_34Z_00001 C2 C1 SING 8 M_34Z_00001 C1 C SING 9 M_34Z_00001 C O2 DOUB 10 M_34Z_00001 C O1 SING 11 M_34Z_00001 C5 H5 SING 12 M_34Z_00001 C6 H6 SING 13 M_34Z_00001 C2 H2 SING 14 M_34Z_00001 O1 H1 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_34Z_00001 SMILES 'c1cc(c(cc1C(=O)O)Cl)Cl' M_34Z_00001 SMILES_CANONICAL 'c1cc(c(cc1C(=O)O)Cl)Cl' M_34Z_00001 InChI 'InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)' M_34Z_00001 InChIKey VPHHJAOJUJHJKD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_34Z_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_36E_00001 # _pdbx_chem_comp_model.id M_36E_00001 _pdbx_chem_comp_model.comp_id 36E # _pdbx_chem_comp_model_reference.model_id M_36E_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZAQRIU01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_36E_00001 experiment_temperature 300.0 M_36E_00001 publication_doi 10.1038/ncomms2322 M_36E_00001 r_factor 2.97 M_36E_00001 all_atoms_have_sites Y M_36E_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_36E_00001 CAA C 0 0.986 -2.221 4.189 1 M_36E_00001 CAB C 0 1.655 -1.286 3.462 2 M_36E_00001 FAC F 0 4.144 3.320 5.913 3 M_36E_00001 CAD C 0 0.988 -2.241 5.577 4 M_36E_00001 CAE C 0 1.654 -1.289 6.314 5 M_36E_00001 CAF C 0 2.358 -0.322 5.587 6 M_36E_00001 CAG C 0 2.357 -0.322 4.199 7 M_36E_00001 FAH F 0 5.621 2.291 4.895 8 M_36E_00001 CAI C 0 4.357 2.547 4.877 9 M_36E_00001 CAJ C 0 3.499 1.358 4.875 10 M_36E_00001 NAK N 0 3.100 0.766 6.011 11 M_36E_00001 NAL N 0 3.099 0.757 3.751 12 M_36E_00001 FAM F 0 4.132 3.323 3.865 13 M_36E_00001 HAA H 0 0.478 -2.862 3.706 14 M_36E_00001 HAB H 0 1.692 -1.272 2.512 15 M_36E_00001 HAD H 0 0.519 -2.960 5.985 16 M_36E_00001 HAE H 0 1.609 -1.299 7.262 17 M_36E_00001 HNAK H 0 3.497 1.108 6.939 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_36E_00001 CAA CAB DOUB 1 M_36E_00001 CAA CAD SING 2 M_36E_00001 CAB CAG SING 3 M_36E_00001 FAC CAI SING 4 M_36E_00001 CAD CAE DOUB 5 M_36E_00001 CAE CAF SING 6 M_36E_00001 CAF CAG DOUB 7 M_36E_00001 CAF NAK SING 8 M_36E_00001 CAG NAL SING 9 M_36E_00001 FAH CAI SING 10 M_36E_00001 CAI CAJ SING 11 M_36E_00001 CAI FAM SING 12 M_36E_00001 CAJ NAK SING 13 M_36E_00001 CAJ NAL DOUB 14 M_36E_00001 CAA HAA SING 15 M_36E_00001 CAB HAB SING 16 M_36E_00001 CAD HAD SING 17 M_36E_00001 CAE HAE SING 18 M_36E_00001 NAK HNAK SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_36E_00001 SMILES 'c1ccc2c(c1)[nH]c(n2)C(F)(F)F' M_36E_00001 SMILES_CANONICAL 'c1ccc2c(c1)[nH]c(n2)C(F)(F)F' M_36E_00001 InChI 'InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)' M_36E_00001 InChIKey MXFMPTXDHSDMTI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_36E_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_36J_00001 # _pdbx_chem_comp_model.id M_36J_00001 _pdbx_chem_comp_model.comp_id 36J # _pdbx_chem_comp_model_reference.model_id M_36J_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BEGDAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_36J_00001 experiment_temperature 295.0 M_36J_00001 publication_doi 10.1107/S0567740882004890 M_36J_00001 r_factor 7.8 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_36J_00001 CAO C 0 1.421 3.086 -1.816 1 M_36J_00001 CAL C 0 1.781 3.107 -0.327 2 M_36J_00001 CAM C 0 1.690 4.484 0.316 3 M_36J_00001 CAV C 0 2.279 4.523 1.696 4 M_36J_00001 CAA C 0 1.992 5.800 2.457 5 M_36J_00001 OAP O 0 3.738 4.413 1.502 6 M_36J_00001 CAQ C 0 4.438 3.918 2.498 7 M_36J_00001 OAB O 0 3.897 3.561 3.542 8 M_36J_00001 CAU C 0 5.892 3.817 2.304 9 M_36J_00001 CAS C 0 6.665 3.395 3.421 10 M_36J_00001 OAD O 0 6.113 3.167 4.631 11 M_36J_00001 CAH C 0 8.028 3.186 3.337 12 M_36J_00001 CAR C 0 8.662 3.374 2.130 13 M_36J_00001 OAC O 0 9.980 3.167 1.961 14 M_36J_00001 CAI C 0 7.930 3.798 1.013 15 M_36J_00001 CAT C 0 6.568 4.007 1.083 16 M_36J_00001 CAG C 0 5.894 4.462 -0.166 17 M_36J_00001 CAF C 0 6.176 3.963 -1.358 18 M_36J_00001 CAJ C 0 5.587 4.452 -2.652 19 M_36J_00001 CAK C 0 4.923 3.347 -3.476 20 M_36J_00001 CAN C 0 3.705 2.758 -2.788 21 M_36J_00001 CAW C 0 2.499 3.652 -2.726 22 M_36J_00001 OAE O 0 1.993 3.783 -4.070 23 M_36J_00001 H1 H 0 0.599 3.751 -2.052 24 M_36J_00001 H2 H 0 1.272 2.096 -2.002 25 M_36J_00001 H3 H 0 2.470 2.572 -0.071 26 M_36J_00001 H4 H 0 1.100 2.521 0.212 27 M_36J_00001 H5 H 0 2.195 5.304 -0.263 28 M_36J_00001 H6 H 0 0.584 4.863 0.162 29 M_36J_00001 H7 H 0 2.048 3.692 2.214 30 M_36J_00001 H8 H 0 1.118 5.746 2.922 31 M_36J_00001 H9 H 0 1.929 6.552 1.810 32 M_36J_00001 H10 H 0 2.691 5.949 3.124 33 M_36J_00001 H11 H 0 5.168 3.247 4.569 34 M_36J_00001 H12 H 0 8.503 2.860 3.983 35 M_36J_00001 H13 H 0 10.365 2.885 2.783 36 M_36J_00001 H14 H 0 8.344 3.980 0.152 37 M_36J_00001 H15 H 0 5.482 5.270 -0.051 38 M_36J_00001 H16 H 0 6.677 3.250 -1.345 39 M_36J_00001 H17 H 0 4.846 5.220 -2.426 40 M_36J_00001 H18 H 0 6.446 5.058 -3.235 41 M_36J_00001 H19 H 0 5.745 2.504 -3.589 42 M_36J_00001 H20 H 0 4.504 3.573 -4.317 43 M_36J_00001 H21 H 0 3.942 2.402 -1.789 44 M_36J_00001 H22 H 0 3.239 2.054 -3.286 45 M_36J_00001 H23 H 0 2.874 4.541 -2.487 46 M_36J_00001 H24 H 0 2.673 4.137 -4.632 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_36J_00001 OAC CAR SING 1 M_36J_00001 CAR CAH DOUB 2 M_36J_00001 CAR CAI SING 3 M_36J_00001 CAH CAS SING 4 M_36J_00001 CAI CAT DOUB 5 M_36J_00001 CAS OAD SING 6 M_36J_00001 CAS CAU DOUB 7 M_36J_00001 CAT CAU SING 8 M_36J_00001 CAT CAG SING 9 M_36J_00001 CAU CAQ SING 10 M_36J_00001 CAG CAF DOUB 11 M_36J_00001 CAF CAJ SING 12 M_36J_00001 CAQ OAB DOUB 13 M_36J_00001 CAQ OAP SING 14 M_36J_00001 CAJ CAK SING 15 M_36J_00001 OAP CAV SING 16 M_36J_00001 CAK CAN SING 17 M_36J_00001 CAA CAV SING 18 M_36J_00001 CAV CAM SING 19 M_36J_00001 CAN CAW SING 20 M_36J_00001 CAM CAL SING 21 M_36J_00001 CAW OAE SING 22 M_36J_00001 CAW CAO SING 23 M_36J_00001 CAL CAO SING 24 M_36J_00001 CAO H1 SING 25 M_36J_00001 CAO H2 SING 26 M_36J_00001 CAL H3 SING 27 M_36J_00001 CAL H4 SING 28 M_36J_00001 CAM H5 SING 29 M_36J_00001 CAM H6 SING 30 M_36J_00001 CAV H7 SING 31 M_36J_00001 CAA H8 SING 32 M_36J_00001 CAA H9 SING 33 M_36J_00001 CAA H10 SING 34 M_36J_00001 OAD H11 SING 35 M_36J_00001 CAH H12 SING 36 M_36J_00001 OAC H13 SING 37 M_36J_00001 CAI H14 SING 38 M_36J_00001 CAG H15 SING 39 M_36J_00001 CAF H16 SING 40 M_36J_00001 CAJ H17 SING 41 M_36J_00001 CAJ H18 SING 42 M_36J_00001 CAK H19 SING 43 M_36J_00001 CAK H20 SING 44 M_36J_00001 CAN H21 SING 45 M_36J_00001 CAN H22 SING 46 M_36J_00001 CAW H23 SING 47 M_36J_00001 OAE H24 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_36J_00001 SMILES 'CC1CCCC(CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O' M_36J_00001 SMILES_CANONICAL 'C[C@H]1CCC[C@@H](CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O' M_36J_00001 InChI ;InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 ; M_36J_00001 InChIKey FPQFYIAXQDXNOR-QDKLYSGJSA-N # _pdbx_chem_comp_model_audit.model_id M_36J_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_36M_00001 # _pdbx_chem_comp_model.id M_36M_00001 _pdbx_chem_comp_model.comp_id 36M # _pdbx_chem_comp_model_reference.model_id M_36M_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LATBAL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_36M_00001 experiment_temperature 100.0 M_36M_00001 publication_doi 10.1039/c2ce06574f M_36M_00001 r_factor 4.1 M_36M_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_36M_00001 CAA C 0 12.720 1.442 11.573 1 M_36M_00001 CAH C 0 11.283 1.532 11.059 2 M_36M_00001 CAI C 0 11.095 0.614 9.877 3 M_36M_00001 OAJ O 0 9.775 0.743 9.295 4 M_36M_00001 CAK C 0 8.793 0.023 9.852 5 M_36M_00001 OAB O 0 8.945 -0.684 10.823 6 M_36M_00001 CAM C 0 7.520 0.160 9.094 7 M_36M_00001 CAF C 0 6.422 -0.625 9.483 8 M_36M_00001 CAD C 0 5.234 -0.556 8.782 9 M_36M_00001 CAL C 0 5.124 0.281 7.677 10 M_36M_00001 OAC O 0 3.939 0.300 7.016 11 M_36M_00001 CAE C 0 6.215 1.057 7.285 12 M_36M_00001 CAG C 0 7.397 0.998 7.999 13 M_36M_00001 H1 H 0 12.944 0.506 11.754 14 M_36M_00001 H2 H 0 12.806 1.964 12.398 15 M_36M_00001 H3 H 0 13.332 1.799 10.896 16 M_36M_00001 H4 H 0 11.082 2.464 10.791 17 M_36M_00001 H5 H 0 10.655 1.277 11.781 18 M_36M_00001 H6 H 0 11.233 -0.323 10.167 19 M_36M_00001 H7 H 0 11.775 0.823 9.190 20 M_36M_00001 H8 H 0 6.495 -1.206 10.231 21 M_36M_00001 H9 H 0 4.492 -1.080 9.056 22 M_36M_00001 H10 H 0 3.987 0.836 6.372 23 M_36M_00001 H11 H 0 6.146 1.627 6.528 24 M_36M_00001 H12 H 0 8.133 1.536 7.736 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_36M_00001 OAB CAK DOUB 1 M_36M_00001 CAF CAD DOUB 2 M_36M_00001 CAF CAM SING 3 M_36M_00001 CAK CAM SING 4 M_36M_00001 CAK OAJ SING 5 M_36M_00001 CAD CAL SING 6 M_36M_00001 CAH CAA SING 7 M_36M_00001 CAH CAI SING 8 M_36M_00001 CAM CAG DOUB 9 M_36M_00001 OAJ CAI SING 10 M_36M_00001 CAL OAC SING 11 M_36M_00001 CAL CAE DOUB 12 M_36M_00001 CAG CAE SING 13 M_36M_00001 CAA H1 SING 14 M_36M_00001 CAA H2 SING 15 M_36M_00001 CAA H3 SING 16 M_36M_00001 CAH H4 SING 17 M_36M_00001 CAH H5 SING 18 M_36M_00001 CAI H6 SING 19 M_36M_00001 CAI H7 SING 20 M_36M_00001 CAF H8 SING 21 M_36M_00001 CAD H9 SING 22 M_36M_00001 OAC H10 SING 23 M_36M_00001 CAE H11 SING 24 M_36M_00001 CAG H12 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_36M_00001 SMILES 'CCCOC(=O)c1ccc(cc1)O' M_36M_00001 SMILES_CANONICAL 'CCCOC(=O)c1ccc(cc1)O' M_36M_00001 InChI 'InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3' M_36M_00001 InChIKey QELSKZZBTMNZEB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_36M_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_37T_00001 # _pdbx_chem_comp_model.id M_37T_00001 _pdbx_chem_comp_model.comp_id 37T # _pdbx_chem_comp_model_reference.model_id M_37T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HIJYEF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_37T_00001 experiment_temperature 298.0 M_37T_00001 publication_doi 10.1021/ol071329t M_37T_00001 r_factor 2.87 M_37T_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_37T_00001 O6 O 0 11.515 2.375 1.485 1 M_37T_00001 C6 C 0 10.764 3.164 1.017 2 M_37T_00001 N1 N 0 9.663 2.659 0.329 3 M_37T_00001 C5 C 0 10.816 4.665 1.056 4 M_37T_00001 N7 N 0 11.690 5.594 1.630 5 M_37T_00001 C13 C 0 12.928 5.270 2.439 6 M_37T_00001 C8 C 0 11.166 6.805 1.267 7 M_37T_00001 N9 N 0 10.019 6.771 0.512 8 M_37T_00001 C4 C 0 9.793 5.456 0.376 9 M_37T_00001 N3 N 0 8.720 4.837 -0.319 10 M_37T_00001 C12 C 0 7.645 5.622 -0.969 11 M_37T_00001 C2 C 0 8.643 3.395 -0.353 12 M_37T_00001 O2 O 0 7.712 2.750 -0.973 13 M_37T_00001 HN1 H 0 9.625 1.834 0.294 14 M_37T_00001 H131 H 0 13.672 4.841 1.886 15 M_37T_00001 H132 H 0 12.751 4.698 3.111 16 M_37T_00001 H133 H 0 13.245 6.181 2.822 17 M_37T_00001 H8 H 0 11.626 7.653 1.556 18 M_37T_00001 H121 H 0 6.766 5.272 -0.766 19 M_37T_00001 H122 H 0 7.632 6.605 -0.570 20 M_37T_00001 H123 H 0 7.752 5.638 -1.860 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_37T_00001 O6 C6 DOUB 1 M_37T_00001 C6 N1 SING 2 M_37T_00001 C6 C5 SING 3 M_37T_00001 N1 C2 SING 4 M_37T_00001 N1 HN1 SING 5 M_37T_00001 C5 C4 DOUB 6 M_37T_00001 C5 N7 SING 7 M_37T_00001 N7 C8 SING 8 M_37T_00001 N7 C13 SING 9 M_37T_00001 C13 H131 SING 10 M_37T_00001 C13 H132 SING 11 M_37T_00001 C13 H133 SING 12 M_37T_00001 C8 N9 DOUB 13 M_37T_00001 C8 H8 SING 14 M_37T_00001 N9 C4 SING 15 M_37T_00001 C4 N3 SING 16 M_37T_00001 N3 C12 SING 17 M_37T_00001 N3 C2 SING 18 M_37T_00001 C12 H121 SING 19 M_37T_00001 C12 H122 SING 20 M_37T_00001 C12 H123 SING 21 M_37T_00001 C2 O2 DOUB 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_37T_00001 SMILES 'Cn1cnc2c1c(=O)[nH]c(=O)n2C' M_37T_00001 SMILES_CANONICAL 'Cn1cnc2c1c(=O)[nH]c(=O)n2C' M_37T_00001 InChI 'InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)' M_37T_00001 InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_37T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_38S_00001 # _pdbx_chem_comp_model.id M_38S_00001 _pdbx_chem_comp_model.comp_id 38S # _pdbx_chem_comp_model_reference.model_id M_38S_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KATYIN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_38S_00001 experiment_temperature 295.0 M_38S_00001 publication_doi None M_38S_00001 r_factor 5.4 M_38S_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_38S_00001 OAC O 0 1.226 2.358 2.915 1 M_38S_00001 CAM C 0 0.996 1.475 3.727 2 M_38S_00001 NAI N 0 1.611 1.409 4.950 3 M_38S_00001 CAL C 0 1.414 0.475 5.957 4 M_38S_00001 OAB O 0 2.002 0.576 7.017 5 M_38S_00001 CAK C 0 0.486 -0.601 5.609 6 M_38S_00001 CAA C 0 0.229 -1.687 6.607 7 M_38S_00001 CAE C 0 -0.107 -0.566 4.411 8 M_38S_00001 NAP N 0 0.106 0.437 3.478 9 M_38S_00001 CAO C 0 -0.651 0.437 2.226 10 M_38S_00001 OAJ O 0 -2.010 0.259 2.565 11 M_38S_00001 CAH C 0 -0.326 -0.668 1.267 12 M_38S_00001 CAG C 0 -1.628 -0.794 0.506 13 M_38S_00001 CAN C 0 -2.671 -0.547 1.545 14 M_38S_00001 CAF C 0 -3.253 -1.768 2.155 15 M_38S_00001 OAD O 0 -2.325 -2.418 2.859 16 M_38S_00001 H1 H 0 2.085 1.997 5.219 17 M_38S_00001 H2 H 0 -0.201 -1.416 7.415 18 M_38S_00001 H3 H 0 1.064 -2.237 6.842 19 M_38S_00001 H4 H 0 -0.396 -2.309 6.190 20 M_38S_00001 H5 H 0 -0.876 -1.128 4.153 21 M_38S_00001 H6 H 0 -0.516 1.188 1.750 22 M_38S_00001 H7 H 0 0.417 -0.318 0.812 23 M_38S_00001 H8 H 0 -0.168 -1.349 1.909 24 M_38S_00001 H9 H 0 -1.679 -1.475 0.032 25 M_38S_00001 H10 H 0 -1.633 -0.318 -0.398 26 M_38S_00001 H11 H 0 -3.414 0.036 1.193 27 M_38S_00001 H12 H 0 -3.960 -2.069 1.337 28 M_38S_00001 H13 H 0 -3.892 -1.335 2.939 29 M_38S_00001 H14 H 0 -2.708 -3.198 3.245 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_38S_00001 OAC CAM DOUB 1 M_38S_00001 NAI CAM SING 2 M_38S_00001 NAI CAL SING 3 M_38S_00001 OAB CAL DOUB 4 M_38S_00001 CAM NAP SING 5 M_38S_00001 CAL CAK SING 6 M_38S_00001 CAH CAO SING 7 M_38S_00001 CAH CAG SING 8 M_38S_00001 NAP CAO SING 9 M_38S_00001 NAP CAE SING 10 M_38S_00001 CAK CAE DOUB 11 M_38S_00001 CAK CAA SING 12 M_38S_00001 CAO OAJ SING 13 M_38S_00001 CAG CAN SING 14 M_38S_00001 OAJ CAN SING 15 M_38S_00001 CAN CAF SING 16 M_38S_00001 OAD CAF SING 17 M_38S_00001 NAI H1 SING 18 M_38S_00001 CAA H2 SING 19 M_38S_00001 CAA H3 SING 20 M_38S_00001 CAA H4 SING 21 M_38S_00001 CAE H5 SING 22 M_38S_00001 CAO H6 SING 23 M_38S_00001 CAH H7 SING 24 M_38S_00001 CAH H8 SING 25 M_38S_00001 CAG H9 SING 26 M_38S_00001 CAG H10 SING 27 M_38S_00001 CAN H11 SING 28 M_38S_00001 CAF H12 SING 29 M_38S_00001 CAF H13 SING 30 M_38S_00001 OAD H14 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_38S_00001 SMILES 'Cc1cn(c(=O)[nH]c1=O)C2CCC(O2)CO' M_38S_00001 SMILES_CANONICAL 'Cc1cn(c(=O)[nH]c1=O)[C@H]2CC[C@H](O2)CO' M_38S_00001 InChI ;InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1 ; M_38S_00001 InChIKey XKKCQTLDIPIRQD-JGVFFNPUSA-N # _pdbx_chem_comp_model_audit.model_id M_38S_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_38T_00001 # _pdbx_chem_comp_model.id M_38T_00001 _pdbx_chem_comp_model.comp_id 38T # _pdbx_chem_comp_model_reference.model_id M_38T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HIKCAH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_38T_00001 experiment_temperature 100.0 M_38T_00001 publication_doi 10.1002/chem.201302049 M_38T_00001 r_factor 2.82 M_38T_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_38T_00001 OAC O 0 4.459 5.193 6.677 1 M_38T_00001 CAM C 0 3.416 4.593 6.445 2 M_38T_00001 NAI N 0 2.563 4.208 7.441 3 M_38T_00001 CAL C 0 1.404 3.459 7.300 4 M_38T_00001 OAB O 0 0.794 3.077 8.294 5 M_38T_00001 CAK C 0 1.010 3.179 5.927 6 M_38T_00001 CAA C 0 -0.244 2.390 5.711 7 M_38T_00001 CAG C 0 1.805 3.609 4.941 8 M_38T_00001 NAR N 0 3.004 4.279 5.161 9 M_38T_00001 "C1'" C 0 3.826 4.722 4.034 10 M_38T_00001 "O4'" O 0 3.088 5.698 3.304 11 M_38T_00001 "C4'" C 0 3.261 5.463 1.885 12 M_38T_00001 "C5'" C 0 2.124 6.093 1.135 13 M_38T_00001 "O5'" O 0 0.897 5.417 1.402 14 M_38T_00001 "C3'" C 0 3.374 3.939 1.808 15 M_38T_00001 "O3'" O 0 3.913 3.452 0.586 16 M_38T_00001 "C2'" C 0 4.247 3.633 3.032 17 M_38T_00001 "O2'" O 0 5.605 3.885 2.715 18 M_38T_00001 H1 H 0 2.850 4.427 8.213 19 M_38T_00001 H2 H 0 -0.366 2.226 4.753 20 M_38T_00001 H3 H 0 -1.010 2.894 6.056 21 M_38T_00001 H4 H 0 -0.177 1.534 6.182 22 M_38T_00001 H5 H 0 1.536 3.448 4.044 23 M_38T_00001 H6 H 0 4.651 5.156 4.396 24 M_38T_00001 H7 H 0 4.123 5.874 1.586 25 M_38T_00001 H8 H 0 2.040 7.043 1.402 26 M_38T_00001 H9 H 0 2.312 6.062 0.164 27 M_38T_00001 H10 H 0 0.331 5.948 1.786 28 M_38T_00001 H11 H 0 2.469 3.539 1.945 29 M_38T_00001 H12 H 0 4.728 3.694 0.510 30 M_38T_00001 H13 H 0 4.101 2.710 3.385 31 M_38T_00001 H14 H 0 6.025 3.173 2.571 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_38T_00001 OAC CAM DOUB 1 M_38T_00001 NAI CAM SING 2 M_38T_00001 NAI CAL SING 3 M_38T_00001 OAB CAL DOUB 4 M_38T_00001 CAM NAR SING 5 M_38T_00001 "O2'" "C2'" SING 6 M_38T_00001 "C2'" "C3'" SING 7 M_38T_00001 "C2'" "C1'" SING 8 M_38T_00001 CAL CAK SING 9 M_38T_00001 "O3'" "C3'" SING 10 M_38T_00001 NAR "C1'" SING 11 M_38T_00001 NAR CAG SING 12 M_38T_00001 "C3'" "C4'" SING 13 M_38T_00001 "C1'" "O4'" SING 14 M_38T_00001 CAK CAG DOUB 15 M_38T_00001 CAK CAA SING 16 M_38T_00001 "C4'" "O4'" SING 17 M_38T_00001 "C4'" "C5'" SING 18 M_38T_00001 "O5'" "C5'" SING 19 M_38T_00001 NAI H1 SING 20 M_38T_00001 CAA H2 SING 21 M_38T_00001 CAA H3 SING 22 M_38T_00001 CAA H4 SING 23 M_38T_00001 CAG H5 SING 24 M_38T_00001 "C1'" H6 SING 25 M_38T_00001 "C4'" H7 SING 26 M_38T_00001 "C5'" H8 SING 27 M_38T_00001 "C5'" H9 SING 28 M_38T_00001 "O5'" H10 SING 29 M_38T_00001 "C3'" H11 SING 30 M_38T_00001 "O3'" H12 SING 31 M_38T_00001 "C2'" H13 SING 32 M_38T_00001 "O2'" H14 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_38T_00001 SMILES 'Cc1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)O' M_38T_00001 SMILES_CANONICAL 'Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O' M_38T_00001 InChI ;InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 ; M_38T_00001 InChIKey DWRXFEITVBNRMK-JXOAFFINSA-N # _pdbx_chem_comp_model_audit.model_id M_38T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3AD_00001 # _pdbx_chem_comp_model.id M_3AD_00001 _pdbx_chem_comp_model.comp_id 3AD # _pdbx_chem_comp_model_reference.model_id M_3AD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CORDCP01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3AD_00001 experiment_temperature 295.0 M_3AD_00001 publication_doi 10.1107/S0108270197007361 M_3AD_00001 r_factor 5.39 M_3AD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3AD_00001 "O5'" O 0 10.447 19.214 2.115 1 M_3AD_00001 "C5'" C 0 10.192 19.888 3.350 2 M_3AD_00001 "C4'" C 0 9.043 20.845 3.165 3 M_3AD_00001 "O4'" O 0 7.883 20.113 2.699 4 M_3AD_00001 "C3'" C 0 8.584 21.564 4.428 5 M_3AD_00001 "C2'" C 0 7.123 21.858 4.072 6 M_3AD_00001 "O2'" O 0 7.033 22.932 3.139 7 M_3AD_00001 "C1'" C 0 6.719 20.595 3.332 8 M_3AD_00001 N9 N 0 6.245 19.560 4.268 9 M_3AD_00001 C8 C 0 6.881 18.431 4.710 10 M_3AD_00001 N7 N 0 6.203 17.753 5.602 11 M_3AD_00001 C5 C 0 5.034 18.493 5.765 12 M_3AD_00001 C6 C 0 3.898 18.306 6.557 13 M_3AD_00001 N6 N 0 3.717 17.285 7.403 14 M_3AD_00001 N1 N 0 2.909 19.235 6.477 15 M_3AD_00001 C2 C 0 3.083 20.256 5.646 16 M_3AD_00001 N3 N 0 4.100 20.538 4.844 17 M_3AD_00001 C4 C 0 5.061 19.601 4.959 18 M_3AD_00001 "HO5'" H 0 11.381 19.116 1.937 19 M_3AD_00001 "H5'1" H 0 11.030 20.481 3.470 20 M_3AD_00001 "H5'2" H 0 9.859 19.207 4.095 21 M_3AD_00001 "H4'" H 0 9.371 21.446 2.474 22 M_3AD_00001 "H3'1" H 0 8.616 21.005 5.130 23 M_3AD_00001 "H3'2" H 0 9.160 22.431 4.445 24 M_3AD_00001 "H2'" H 0 6.428 22.104 4.807 25 M_3AD_00001 "HO2'" H 0 7.270 23.628 3.518 26 M_3AD_00001 "H1'" H 0 5.909 20.832 2.582 27 M_3AD_00001 H8 H 0 7.774 18.177 4.298 28 M_3AD_00001 HN61 H 0 4.327 16.629 7.398 29 M_3AD_00001 HN62 H 0 2.728 17.196 7.731 30 M_3AD_00001 H2 H 0 2.307 20.955 5.506 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3AD_00001 "O5'" "C5'" SING 1 M_3AD_00001 "O5'" "HO5'" SING 2 M_3AD_00001 "C5'" "C4'" SING 3 M_3AD_00001 "C5'" "H5'1" SING 4 M_3AD_00001 "C5'" "H5'2" SING 5 M_3AD_00001 "C4'" "O4'" SING 6 M_3AD_00001 "C4'" "C3'" SING 7 M_3AD_00001 "C4'" "H4'" SING 8 M_3AD_00001 "O4'" "C1'" SING 9 M_3AD_00001 "C3'" "C2'" SING 10 M_3AD_00001 "C3'" "H3'1" SING 11 M_3AD_00001 "C3'" "H3'2" SING 12 M_3AD_00001 "C2'" "O2'" SING 13 M_3AD_00001 "C2'" "C1'" SING 14 M_3AD_00001 "C2'" "H2'" SING 15 M_3AD_00001 "O2'" "HO2'" SING 16 M_3AD_00001 "C1'" N9 SING 17 M_3AD_00001 "C1'" "H1'" SING 18 M_3AD_00001 N9 C8 SING 19 M_3AD_00001 N9 C4 SING 20 M_3AD_00001 C8 N7 DOUB 21 M_3AD_00001 C8 H8 SING 22 M_3AD_00001 N7 C5 SING 23 M_3AD_00001 C5 C6 SING 24 M_3AD_00001 C5 C4 DOUB 25 M_3AD_00001 C6 N6 SING 26 M_3AD_00001 C6 N1 DOUB 27 M_3AD_00001 N6 HN61 SING 28 M_3AD_00001 N6 HN62 SING 29 M_3AD_00001 N1 C2 SING 30 M_3AD_00001 C2 N3 DOUB 31 M_3AD_00001 C2 H2 SING 32 M_3AD_00001 N3 C4 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3AD_00001 SMILES 'c1nc(c2c(n1)n(cn2)C3C(CC(O3)CO)O)N' M_3AD_00001 SMILES_CANONICAL 'c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO)O)N' M_3AD_00001 InChI ;InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1 ; M_3AD_00001 InChIKey OFEZSBMBBKLLBJ-BAJZRUMYSA-N # _pdbx_chem_comp_model_audit.model_id M_3AD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3AE_00001 # _pdbx_chem_comp_model.id M_3AE_00001 _pdbx_chem_comp_model.comp_id 3AE # _pdbx_chem_comp_model_reference.model_id M_3AE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LATROP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3AE_00001 experiment_temperature 180.0 M_3AE_00001 publication_doi 10.1039/c2ce06241k M_3AE_00001 r_factor 3.99 M_3AE_00001 all_atoms_have_sites Y M_3AE_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3AE_00001 O01 O 0 8.778 0.526 3.511 1 M_3AE_00001 C01 C 0 8.003 -2.011 2.504 2 M_3AE_00001 C02 C 0 9.017 -1.251 1.946 3 M_3AE_00001 F01 F 0 6.658 -4.646 -0.626 4 M_3AE_00001 F02 F 0 7.452 -5.866 0.861 5 M_3AE_00001 O O 0 10.421 0.630 2.005 6 M_3AE_00001 C03 C 0 9.390 0.054 2.569 7 M_3AE_00001 C04 C 0 9.279 -2.895 0.205 8 M_3AE_00001 C05 C 0 8.245 -3.636 0.762 9 M_3AE_00001 C06 C 0 9.664 -1.707 0.799 10 M_3AE_00001 F F 0 8.614 -5.368 -0.796 11 M_3AE_00001 C07 C 0 7.771 -4.865 0.071 12 M_3AE_00001 C C 0 7.611 -3.196 1.918 13 M_3AE_00001 H1 H 0 7.573 -1.714 3.297 14 M_3AE_00001 H2 H 0 10.585 1.517 2.307 15 M_3AE_00001 H3 H 0 9.719 -3.203 -0.578 16 M_3AE_00001 H4 H 0 10.373 -1.199 0.423 17 M_3AE_00001 H5 H 0 6.912 -3.711 2.303 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3AE_00001 F01 C07 SING 1 M_3AE_00001 F C07 SING 2 M_3AE_00001 F02 C07 SING 3 M_3AE_00001 C07 C05 SING 4 M_3AE_00001 C05 C DOUB 5 M_3AE_00001 C05 C04 SING 6 M_3AE_00001 C C01 SING 7 M_3AE_00001 C04 C06 DOUB 8 M_3AE_00001 C01 C02 DOUB 9 M_3AE_00001 C06 C02 SING 10 M_3AE_00001 C02 C03 SING 11 M_3AE_00001 C03 O01 DOUB 12 M_3AE_00001 C03 O SING 13 M_3AE_00001 C01 H1 SING 14 M_3AE_00001 O H2 SING 15 M_3AE_00001 C04 H3 SING 16 M_3AE_00001 C06 H4 SING 17 M_3AE_00001 C H5 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3AE_00001 SMILES 'c1cc(ccc1C(=O)O)C(F)(F)F' M_3AE_00001 SMILES_CANONICAL 'c1cc(ccc1C(=O)O)C(F)(F)F' M_3AE_00001 InChI 'InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)' M_3AE_00001 InChIKey SWKPKONEIZGROQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3AE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3AK_00001 # _pdbx_chem_comp_model.id M_3AK_00001 _pdbx_chem_comp_model.comp_id 3AK # _pdbx_chem_comp_model_reference.model_id M_3AK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEHROH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3AK_00001 experiment_temperature 296.0 M_3AK_00001 publication_doi 10.1107/S1600536806010282 M_3AK_00001 r_factor 3.94 M_3AK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3AK_00001 O11 O 0 7.661 8.807 3.687 1 M_3AK_00001 C8 C 0 7.141 8.045 4.469 2 M_3AK_00001 C9 C 0 7.077 8.203 6.012 3 M_3AK_00001 O10 O 0 7.535 9.153 6.599 4 M_3AK_00001 C1 C 0 6.386 7.009 6.488 5 M_3AK_00001 N7 N 0 6.493 6.885 4.181 6 M_3AK_00001 C6 C 0 6.072 6.238 5.364 7 M_3AK_00001 C5 C 0 5.467 5.010 5.482 8 M_3AK_00001 C4 C 0 5.168 4.575 6.765 9 M_3AK_00001 C3 C 0 5.472 5.329 7.885 10 M_3AK_00001 C2 C 0 6.092 6.554 7.758 11 M_3AK_00001 C12 C 0 6.383 6.321 2.839 12 M_3AK_00001 C13 C 0 4.952 6.124 2.395 13 M_3AK_00001 C18 C 0 4.555 4.893 1.908 14 M_3AK_00001 C17 C 0 3.261 4.694 1.460 15 M_3AK_00001 C16 C 0 2.350 5.721 1.491 16 M_3AK_00001 C15 C 0 2.731 6.948 1.977 17 M_3AK_00001 C14 C 0 4.027 7.151 2.426 18 M_3AK_00001 H3 H 0 5.267 4.493 4.735 19 M_3AK_00001 H4 H 0 4.750 3.752 6.876 20 M_3AK_00001 H5 H 0 5.257 5.007 8.730 21 M_3AK_00001 H6 H 0 6.306 7.060 8.508 22 M_3AK_00001 H7 H 0 6.840 5.465 2.817 23 M_3AK_00001 H8 H 0 6.829 6.911 2.211 24 M_3AK_00001 H9 H 0 5.164 4.191 1.882 25 M_3AK_00001 H10 H 0 3.007 3.859 1.137 26 M_3AK_00001 H11 H 0 1.482 5.587 1.184 27 M_3AK_00001 H12 H 0 2.116 7.645 2.005 28 M_3AK_00001 H13 H 0 4.276 7.986 2.751 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3AK_00001 C16 C17 DOUB 1 M_3AK_00001 C16 C15 SING 2 M_3AK_00001 C17 C18 SING 3 M_3AK_00001 C15 C14 DOUB 4 M_3AK_00001 C18 C13 DOUB 5 M_3AK_00001 O11 C8 DOUB 6 M_3AK_00001 C14 C13 SING 7 M_3AK_00001 C13 C12 SING 8 M_3AK_00001 O10 C9 DOUB 9 M_3AK_00001 C8 C9 SING 10 M_3AK_00001 C8 N7 SING 11 M_3AK_00001 C9 C1 SING 12 M_3AK_00001 C12 N7 SING 13 M_3AK_00001 N7 C6 SING 14 M_3AK_00001 C1 C6 DOUB 15 M_3AK_00001 C1 C2 SING 16 M_3AK_00001 C6 C5 SING 17 M_3AK_00001 C2 C3 DOUB 18 M_3AK_00001 C5 C4 DOUB 19 M_3AK_00001 C3 C4 SING 20 M_3AK_00001 C5 H3 SING 21 M_3AK_00001 C4 H4 SING 22 M_3AK_00001 C3 H5 SING 23 M_3AK_00001 C2 H6 SING 24 M_3AK_00001 C12 H7 SING 25 M_3AK_00001 C12 H8 SING 26 M_3AK_00001 C18 H9 SING 27 M_3AK_00001 C17 H10 SING 28 M_3AK_00001 C16 H11 SING 29 M_3AK_00001 C15 H12 SING 30 M_3AK_00001 C14 H13 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3AK_00001 SMILES 'c1ccc(cc1)CN2c3ccccc3C(=O)C2=O' M_3AK_00001 SMILES_CANONICAL 'c1ccc(cc1)CN2c3ccccc3C(=O)C2=O' M_3AK_00001 InChI ;InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2 ; M_3AK_00001 InChIKey SIISFRLGYDVIRG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3AK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3AL_00001 # _pdbx_chem_comp_model.id M_3AL_00001 _pdbx_chem_comp_model.comp_id 3AL # _pdbx_chem_comp_model_reference.model_id M_3AL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ALATIN02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3AL_00001 experiment_temperature 232.0 M_3AL_00001 publication_doi 10.3390/cryst1030128 M_3AL_00001 r_factor 3.2 M_3AL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3AL_00001 C4 C 0 -2.054 2.844 5.038 1 M_3AL_00001 C5 C 0 -1.425 1.819 5.998 2 M_3AL_00001 O5 O 0 -0.237 1.657 6.203 3 M_3AL_00001 N7 N 0 -2.453 1.169 6.605 4 M_3AL_00001 C8 C 0 -3.689 1.553 6.080 5 M_3AL_00001 O8 O 0 -4.766 1.094 6.443 6 M_3AL_00001 N9 N 0 -3.468 2.502 5.156 7 M_3AL_00001 N3 N 0 -1.505 2.804 3.720 8 M_3AL_00001 C2 C 0 -1.323 1.613 3.085 9 M_3AL_00001 N1 N 0 -0.759 1.649 1.874 10 M_3AL_00001 O2 O 0 -1.696 0.553 3.627 11 M_3AL_00001 H4 H 0 -1.918 3.742 5.405 12 M_3AL_00001 HN7 H 0 -2.354 0.592 7.234 13 M_3AL_00001 HN9 H 0 -4.089 2.867 4.687 14 M_3AL_00001 HN3 H 0 -1.287 3.536 3.325 15 M_3AL_00001 HN11 H 0 -0.516 2.401 1.536 16 M_3AL_00001 HN12 H 0 -0.639 0.920 1.433 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3AL_00001 C4 C5 SING 1 M_3AL_00001 C4 N9 SING 2 M_3AL_00001 C4 N3 SING 3 M_3AL_00001 C4 H4 SING 4 M_3AL_00001 C5 O5 DOUB 5 M_3AL_00001 C5 N7 SING 6 M_3AL_00001 N7 C8 SING 7 M_3AL_00001 N7 HN7 SING 8 M_3AL_00001 C8 O8 DOUB 9 M_3AL_00001 C8 N9 SING 10 M_3AL_00001 N9 HN9 SING 11 M_3AL_00001 N3 C2 SING 12 M_3AL_00001 N3 HN3 SING 13 M_3AL_00001 C2 N1 SING 14 M_3AL_00001 C2 O2 DOUB 15 M_3AL_00001 N1 HN11 SING 16 M_3AL_00001 N1 HN12 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3AL_00001 SMILES 'C1(C(=O)NC(=O)N1)NC(=O)N' M_3AL_00001 SMILES_CANONICAL '[C@H]1(C(=O)NC(=O)N1)NC(=O)N' M_3AL_00001 InChI ;InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1 ; M_3AL_00001 InChIKey POJWUDADGALRAB-SFOWXEAESA-N # _pdbx_chem_comp_model_audit.model_id M_3AL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3AP_00001 # _pdbx_chem_comp_model.id M_3AP_00001 _pdbx_chem_comp_model.comp_id 3AP # _pdbx_chem_comp_model_reference.model_id M_3AP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IRECEO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3AP_00001 experiment_temperature 293.0 M_3AP_00001 publication_doi 10.1016/j.ica.2011.01.109 M_3AP_00001 r_factor 2.23 M_3AP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3AP_00001 N1 N 1 2.646 2.024 2.292 1 M_3AP_00001 C2 C 0 3.145 3.218 1.746 2 M_3AP_00001 C3 C 0 3.267 4.259 2.590 3 M_3AP_00001 C4 C 0 2.869 4.164 3.901 4 M_3AP_00001 C5 C 0 2.388 3.038 4.361 5 M_3AP_00001 C6 C 0 2.264 1.979 3.610 6 M_3AP_00001 N3 N 0 3.805 5.531 2.089 7 M_3AP_00001 HN1 H 0 2.678 1.370 1.668 8 M_3AP_00001 H2 H 0 3.379 3.287 0.849 9 M_3AP_00001 H4 H 0 2.942 4.902 4.464 10 M_3AP_00001 H5 H 0 2.126 2.991 5.252 11 M_3AP_00001 H6 H 0 1.917 1.193 3.968 12 M_3AP_00001 HN31 H 0 3.228 6.090 1.998 13 M_3AP_00001 HN32 H 0 4.430 5.821 2.622 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3AP_00001 N1 C2 SING 1 M_3AP_00001 N1 C6 DOUB 2 M_3AP_00001 N1 HN1 SING 3 M_3AP_00001 C2 C3 DOUB 4 M_3AP_00001 C2 H2 SING 5 M_3AP_00001 C3 C4 SING 6 M_3AP_00001 C3 N3 SING 7 M_3AP_00001 C4 C5 DOUB 8 M_3AP_00001 C4 H4 SING 9 M_3AP_00001 C5 C6 SING 10 M_3AP_00001 C5 H5 SING 11 M_3AP_00001 C6 H6 SING 12 M_3AP_00001 N3 HN31 SING 13 M_3AP_00001 N3 HN32 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3AP_00001 SMILES 'c1cc(c[nH+]c1)N' M_3AP_00001 SMILES_CANONICAL 'c1cc(c[nH+]c1)N' M_3AP_00001 InChI InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2/p+1 M_3AP_00001 InChIKey CUYKNJBYIJFRCU-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_3AP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3AQ_00001 # _pdbx_chem_comp_model.id M_3AQ_00001 _pdbx_chem_comp_model.comp_id 3AQ # _pdbx_chem_comp_model_reference.model_id M_3AQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WIQDEF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3AQ_00001 experiment_temperature 295.0 M_3AQ_00001 publication_doi 10.1524/zkri.1999.214.8.469 M_3AQ_00001 r_factor 4.3 M_3AQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3AQ_00001 C01 C 0 2.965 2.519 0.458 1 M_3AQ_00001 C02 C 0 1.546 1.816 2.760 2 M_3AQ_00001 C03 C 0 2.761 1.260 2.490 3 M_3AQ_00001 C04 C 0 1.783 3.162 0.740 4 M_3AQ_00001 C05 C 0 4.806 0.857 1.139 5 M_3AQ_00001 C06 C 0 5.406 1.148 -0.164 6 M_3AQ_00001 O O 0 -0.134 3.479 2.102 7 M_3AQ_00001 N N 0 5.888 1.405 -1.186 8 M_3AQ_00001 C07 C 0 1.064 2.785 1.879 9 M_3AQ_00001 C C 0 3.482 1.568 1.315 10 M_3AQ_00001 H1 H 0 3.393 2.562 -0.564 11 M_3AQ_00001 H2 H 0 1.034 1.619 3.711 12 M_3AQ_00001 H3 H 0 3.174 0.480 3.159 13 M_3AQ_00001 H4 H 0 1.293 3.813 0.000 14 M_3AQ_00001 H5 H 0 4.736 -0.231 1.398 15 M_3AQ_00001 H6 H 0 5.590 1.414 1.726 16 M_3AQ_00001 H7 H 0 -0.547 3.050 2.877 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3AQ_00001 O C07 SING 1 M_3AQ_00001 C07 C02 DOUB 2 M_3AQ_00001 C07 C04 SING 3 M_3AQ_00001 C02 C03 SING 4 M_3AQ_00001 C04 C01 DOUB 5 M_3AQ_00001 C03 C DOUB 6 M_3AQ_00001 C01 C SING 7 M_3AQ_00001 C C05 SING 8 M_3AQ_00001 C05 C06 SING 9 M_3AQ_00001 C06 N TRIP 10 M_3AQ_00001 C01 H1 SING 11 M_3AQ_00001 C02 H2 SING 12 M_3AQ_00001 C03 H3 SING 13 M_3AQ_00001 C04 H4 SING 14 M_3AQ_00001 C05 H5 SING 15 M_3AQ_00001 C05 H6 SING 16 M_3AQ_00001 O H7 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3AQ_00001 SMILES 'c1cc(ccc1CC#N)O' M_3AQ_00001 SMILES_CANONICAL 'c1cc(ccc1CC#N)O' M_3AQ_00001 InChI 'InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2' M_3AQ_00001 InChIKey AYKYOOPFBCOXSL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3AQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3AV_00001 # _pdbx_chem_comp_model.id M_3AV_00001 _pdbx_chem_comp_model.comp_id 3AV # _pdbx_chem_comp_model_reference.model_id M_3AV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UTEDIH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3AV_00001 experiment_temperature 100.0 M_3AV_00001 publication_doi 10.1039/c1cc11164g M_3AV_00001 r_factor 7.05 M_3AV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3AV_00001 C01 C 0 18.774 7.876 22.690 1 M_3AV_00001 C02 C 0 16.170 10.331 20.383 2 M_3AV_00001 C03 C 0 17.460 10.298 20.003 3 M_3AV_00001 C04 C 0 14.013 11.277 19.921 4 M_3AV_00001 C05 C 0 14.280 9.812 21.822 5 M_3AV_00001 C06 C 0 16.540 8.873 22.247 6 M_3AV_00001 C07 C 0 13.517 10.567 21.075 7 M_3AV_00001 O01 O 0 15.299 11.161 19.603 8 M_3AV_00001 C08 C 0 17.829 8.768 21.897 9 M_3AV_00001 C09 C 0 15.618 9.694 21.455 10 M_3AV_00001 C C 0 18.278 9.492 20.772 11 M_3AV_00001 O O 0 13.309 12.019 19.246 12 M_3AV_00001 H1 H 0 19.699 8.066 22.428 13 M_3AV_00001 H2 H 0 18.662 8.050 23.647 14 M_3AV_00001 H3 H 0 18.568 6.935 22.504 15 M_3AV_00001 H4 H 0 17.777 10.799 19.261 16 M_3AV_00001 H5 H 0 13.936 9.364 22.584 17 M_3AV_00001 H6 H 0 16.221 8.412 23.014 18 M_3AV_00001 H7 H 0 12.598 10.651 21.302 19 M_3AV_00001 H8 H 0 19.193 9.421 20.529 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3AV_00001 C C03 DOUB 1 M_3AV_00001 C C08 SING 2 M_3AV_00001 C01 C08 SING 3 M_3AV_00001 C03 C02 SING 4 M_3AV_00001 C08 C06 DOUB 5 M_3AV_00001 C02 O01 SING 6 M_3AV_00001 C02 C09 DOUB 7 M_3AV_00001 C06 C09 SING 8 M_3AV_00001 O01 C04 SING 9 M_3AV_00001 C09 C05 SING 10 M_3AV_00001 C04 O DOUB 11 M_3AV_00001 C04 C07 SING 12 M_3AV_00001 C05 C07 DOUB 13 M_3AV_00001 C01 H1 SING 14 M_3AV_00001 C01 H2 SING 15 M_3AV_00001 C01 H3 SING 16 M_3AV_00001 C03 H4 SING 17 M_3AV_00001 C05 H5 SING 18 M_3AV_00001 C06 H6 SING 19 M_3AV_00001 C07 H7 SING 20 M_3AV_00001 C H8 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3AV_00001 SMILES 'Cc1ccc2c(c1)ccc(=O)o2' M_3AV_00001 SMILES_CANONICAL 'Cc1ccc2c(c1)ccc(=O)o2' M_3AV_00001 InChI 'InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3' M_3AV_00001 InChIKey FXFYOPQLGGEACP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3AV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3AW_00001 # _pdbx_chem_comp_model.id M_3AW_00001 _pdbx_chem_comp_model.comp_id 3AW # _pdbx_chem_comp_model_reference.model_id M_3AW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EFAVOY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3AW_00001 experiment_temperature 123.0 M_3AW_00001 publication_doi 10.1107/S1600536812044480 M_3AW_00001 r_factor 4.06 M_3AW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3AW_00001 N1 N 0 4.967 2.817 2.756 1 M_3AW_00001 C6 C 0 4.392 2.973 3.958 2 M_3AW_00001 C5 C 0 5.010 2.234 5.101 3 M_3AW_00001 NAA N 0 3.320 3.723 4.218 4 M_3AW_00001 C2 C 0 4.365 3.502 1.750 5 M_3AW_00001 CAI C 0 2.791 4.360 3.136 6 M_3AW_00001 NAH N 0 3.272 4.275 1.882 7 M_3AW_00001 NAI N 0 1.722 5.121 3.361 8 M_3AW_00001 N3 N 0 4.900 3.393 0.531 9 M_3AW_00001 H51C H 0 4.449 2.339 5.898 10 M_3AW_00001 H52C H 0 5.903 2.597 5.279 11 M_3AW_00001 H53C H 0 5.082 1.284 4.875 12 M_3AW_00001 H31N H 0 4.524 3.759 -0.135 13 M_3AW_00001 H32N H 0 5.626 2.845 0.414 14 M_3AW_00001 HAI1 H 0 1.342 5.576 2.715 15 M_3AW_00001 HAI2 H 0 1.402 5.171 4.165 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3AW_00001 NAA C6 DOUB 1 M_3AW_00001 NAA CAI SING 2 M_3AW_00001 C6 C5 SING 3 M_3AW_00001 C6 N1 SING 4 M_3AW_00001 N1 C2 DOUB 5 M_3AW_00001 C2 NAH SING 6 M_3AW_00001 C2 N3 SING 7 M_3AW_00001 NAH CAI DOUB 8 M_3AW_00001 NAI CAI SING 9 M_3AW_00001 C5 H51C SING 10 M_3AW_00001 C5 H52C SING 11 M_3AW_00001 C5 H53C SING 12 M_3AW_00001 N3 H31N SING 13 M_3AW_00001 N3 H32N SING 14 M_3AW_00001 NAI HAI1 SING 15 M_3AW_00001 NAI HAI2 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3AW_00001 SMILES 'Cc1nc(nc(n1)N)N' M_3AW_00001 SMILES_CANONICAL 'Cc1nc(nc(n1)N)N' M_3AW_00001 InChI 'InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)' M_3AW_00001 InChIKey NJYZCEFQAIUHSD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3AW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3AY_00001 # _pdbx_chem_comp_model.id M_3AY_00001 _pdbx_chem_comp_model.comp_id 3AY # _pdbx_chem_comp_model_reference.model_id M_3AY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SOVNIA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3AY_00001 experiment_temperature 273.0 M_3AY_00001 publication_doi '10.1016/S0040-4020(98)00574-2' M_3AY_00001 r_factor 4.38 M_3AY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3AY_00001 NAA N 0 8.145 4.491 -0.725 1 M_3AY_00001 C6 C 0 8.965 3.888 -1.579 2 M_3AY_00001 C5 C 0 9.777 4.551 -2.444 3 M_3AY_00001 N1 N 0 8.954 2.519 -1.583 4 M_3AY_00001 C2 C 0 9.737 1.858 -2.445 5 M_3AY_00001 NAH N 0 9.743 0.531 -2.391 6 M_3AY_00001 N3 N 0 10.536 2.459 -3.315 7 M_3AY_00001 C4 C 0 10.558 3.817 -3.299 8 M_3AY_00001 NAI N 0 11.397 4.384 -4.161 9 M_3AY_00001 HAA1 H 0 7.652 4.023 -0.199 10 M_3AY_00001 HAA2 H 0 8.108 5.350 -0.698 11 M_3AY_00001 H5 H 0 9.802 5.480 -2.455 12 M_3AY_00001 HAH1 H 0 9.232 0.122 -1.834 13 M_3AY_00001 HAH2 H 0 10.257 0.082 -2.914 14 M_3AY_00001 HAI1 H 0 11.878 3.894 -4.679 15 M_3AY_00001 HAI2 H 0 11.458 5.240 -4.202 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3AY_00001 NAA C6 SING 1 M_3AY_00001 NAA HAA1 SING 2 M_3AY_00001 NAA HAA2 SING 3 M_3AY_00001 C6 C5 DOUB 4 M_3AY_00001 C6 N1 SING 5 M_3AY_00001 C5 C4 SING 6 M_3AY_00001 C5 H5 SING 7 M_3AY_00001 N1 C2 DOUB 8 M_3AY_00001 C2 NAH SING 9 M_3AY_00001 C2 N3 SING 10 M_3AY_00001 NAH HAH1 SING 11 M_3AY_00001 NAH HAH2 SING 12 M_3AY_00001 N3 C4 DOUB 13 M_3AY_00001 C4 NAI SING 14 M_3AY_00001 NAI HAI1 SING 15 M_3AY_00001 NAI HAI2 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3AY_00001 SMILES 'c1c(nc(nc1N)N)N' M_3AY_00001 SMILES_CANONICAL 'c1c(nc(nc1N)N)N' M_3AY_00001 InChI 'InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)' M_3AY_00001 InChIKey JTTIOYHBNXDJOD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3AY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3BZ_00001 # _pdbx_chem_comp_model.id M_3BZ_00001 _pdbx_chem_comp_model.comp_id 3BZ # _pdbx_chem_comp_model_reference.model_id M_3BZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ROKQEN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3BZ_00001 experiment_temperature 295.0 M_3BZ_00001 publication_doi 10.1107/S0108270197007130 M_3BZ_00001 r_factor 2.93 M_3BZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3BZ_00001 CL3 CL 0 3.764 2.096 1.896 1 M_3BZ_00001 C3 C 0 4.155 1.531 0.294 2 M_3BZ_00001 C4 C 0 4.735 0.288 0.119 3 M_3BZ_00001 C5 C 0 5.027 -0.129 -1.170 4 M_3BZ_00001 C6 C 0 4.756 0.683 -2.256 5 M_3BZ_00001 C2 C 0 3.862 2.354 -0.771 6 M_3BZ_00001 C1 C 0 4.166 1.930 -2.065 7 M_3BZ_00001 C C 0 3.878 2.792 -3.240 8 M_3BZ_00001 O2 O 0 4.102 2.454 -4.375 9 M_3BZ_00001 O1 O 0 3.336 3.941 -2.910 10 M_3BZ_00001 H4 H 0 4.925 -0.254 0.850 11 M_3BZ_00001 H5 H 0 5.409 -0.965 -1.307 12 M_3BZ_00001 H6 H 0 4.969 0.396 -3.115 13 M_3BZ_00001 H2 H 0 3.466 3.183 -0.628 14 M_3BZ_00001 H1 H 0 3.070 4.322 -3.586 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3BZ_00001 CL3 C3 SING 1 M_3BZ_00001 C3 C4 DOUB 2 M_3BZ_00001 C3 C2 SING 3 M_3BZ_00001 C4 C5 SING 4 M_3BZ_00001 C5 C6 DOUB 5 M_3BZ_00001 C6 C1 SING 6 M_3BZ_00001 C2 C1 DOUB 7 M_3BZ_00001 C1 C SING 8 M_3BZ_00001 C O2 DOUB 9 M_3BZ_00001 C O1 SING 10 M_3BZ_00001 C4 H4 SING 11 M_3BZ_00001 C5 H5 SING 12 M_3BZ_00001 C6 H6 SING 13 M_3BZ_00001 C2 H2 SING 14 M_3BZ_00001 O1 H1 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3BZ_00001 SMILES 'c1cc(cc(c1)Cl)C(=O)O' M_3BZ_00001 SMILES_CANONICAL 'c1cc(cc(c1)Cl)C(=O)O' M_3BZ_00001 InChI 'InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)' M_3BZ_00001 InChIKey LULAYUGMBFYYEX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3BZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3C0_00001 # _pdbx_chem_comp_model.id M_3C0_00001 _pdbx_chem_comp_model.comp_id 3C0 # _pdbx_chem_comp_model_reference.model_id M_3C0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUTNIP10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3C0_00001 experiment_temperature 295.0 M_3C0_00001 publication_doi 10.1107/S0108270187094575 M_3C0_00001 r_factor 2.2 M_3C0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3C0_00001 C10 C 0 2.001 6.496 -2.431 1 M_3C0_00001 C13 C 0 4.424 9.898 0.152 2 M_3C0_00001 C15 C 0 3.195 11.981 1.021 3 M_3C0_00001 C17 C 0 2.706 10.196 2.482 4 M_3C0_00001 C20 C 0 5.579 12.537 1.775 5 M_3C0_00001 C21 C 0 3.805 12.983 3.280 6 M_3C0_00001 C22 C 0 4.180 10.572 2.603 7 M_3C0_00001 N19 N 1 4.215 12.037 2.166 8 M_3C0_00001 C14 C 0 3.863 11.293 -0.182 9 M_3C0_00001 C16 C 0 2.122 11.065 1.512 10 M_3C0_00001 O18 O 0 1.754 11.126 2.912 11 M_3C0_00001 C23 C 0 4.963 9.753 1.572 12 M_3C0_00001 O12 O 0 3.377 8.896 0.008 13 M_3C0_00001 C02 C 0 3.295 8.245 -1.161 14 M_3C0_00001 O01 O 0 4.033 8.444 -2.084 15 M_3C0_00001 C03 C 0 2.163 7.253 -1.111 16 M_3C0_00001 O11 O 0 2.991 5.551 -2.633 17 M_3C0_00001 C04 C 0 0.877 7.936 -0.655 18 M_3C0_00001 C05 C 0 0.383 7.677 0.624 19 M_3C0_00001 C06 C 0 -0.773 8.319 1.069 20 M_3C0_00001 C07 C 0 -1.435 9.220 0.235 21 M_3C0_00001 C08 C 0 -0.941 9.480 -1.044 22 M_3C0_00001 C09 C 0 0.213 8.837 -1.489 23 M_3C0_00001 H1 H 0 2.031 7.129 -3.153 24 M_3C0_00001 H2 H 0 1.148 6.055 -2.429 25 M_3C0_00001 H3 H 0 5.152 9.775 -0.461 26 M_3C0_00001 H4 H 0 2.873 12.851 0.771 27 M_3C0_00001 H5 H 0 2.783 9.256 2.664 28 M_3C0_00001 H6 H 0 5.479 13.444 1.479 29 M_3C0_00001 H7 H 0 6.037 12.524 2.618 30 M_3C0_00001 H8 H 0 6.088 12.042 1.127 31 M_3C0_00001 H9 H 0 2.890 12.762 3.471 32 M_3C0_00001 H10 H 0 3.863 13.905 3.020 33 M_3C0_00001 H11 H 0 4.340 12.835 4.062 34 M_3C0_00001 H12 H 0 4.542 10.421 3.478 35 M_3C0_00001 H13 H 0 4.584 11.847 -0.489 36 M_3C0_00001 H14 H 0 3.211 11.201 -0.881 37 M_3C0_00001 H15 H 0 1.591 11.037 0.713 38 M_3C0_00001 H16 H 0 4.921 8.828 1.822 39 M_3C0_00001 H17 H 0 5.878 10.045 1.583 40 M_3C0_00001 H18 H 0 2.380 6.584 -0.456 41 M_3C0_00001 H19 H 0 3.828 5.387 -3.181 42 M_3C0_00001 H20 H 0 0.838 7.057 1.197 43 M_3C0_00001 H21 H 0 -1.112 8.141 1.949 44 M_3C0_00001 H22 H 0 -2.230 9.663 0.541 45 M_3C0_00001 H23 H 0 -1.398 10.100 -1.617 46 M_3C0_00001 H24 H 0 0.553 9.015 -2.369 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3C0_00001 C07 C06 DOUB 1 M_3C0_00001 C07 C08 SING 2 M_3C0_00001 C06 C05 SING 3 M_3C0_00001 O18 C16 SING 4 M_3C0_00001 O18 C17 SING 5 M_3C0_00001 C08 C09 DOUB 6 M_3C0_00001 C05 C04 DOUB 7 M_3C0_00001 C16 C17 SING 8 M_3C0_00001 C16 C15 SING 9 M_3C0_00001 C17 C22 SING 10 M_3C0_00001 C20 N19 SING 11 M_3C0_00001 C09 C04 SING 12 M_3C0_00001 C04 C03 SING 13 M_3C0_00001 C15 N19 SING 14 M_3C0_00001 C15 C14 SING 15 M_3C0_00001 N19 C22 SING 16 M_3C0_00001 N19 C21 SING 17 M_3C0_00001 C22 C23 SING 18 M_3C0_00001 C03 C10 SING 19 M_3C0_00001 C03 C02 SING 20 M_3C0_00001 O12 C13 SING 21 M_3C0_00001 O12 C02 SING 22 M_3C0_00001 C14 C13 SING 23 M_3C0_00001 C23 C13 SING 24 M_3C0_00001 C10 O11 SING 25 M_3C0_00001 C02 O01 DOUB 26 M_3C0_00001 C10 H1 SING 27 M_3C0_00001 C10 H2 SING 28 M_3C0_00001 C13 H3 SING 29 M_3C0_00001 C15 H4 SING 30 M_3C0_00001 C17 H5 SING 31 M_3C0_00001 C20 H6 SING 32 M_3C0_00001 C20 H7 SING 33 M_3C0_00001 C20 H8 SING 34 M_3C0_00001 C21 H9 SING 35 M_3C0_00001 C21 H10 SING 36 M_3C0_00001 C21 H11 SING 37 M_3C0_00001 C22 H12 SING 38 M_3C0_00001 C14 H13 SING 39 M_3C0_00001 C14 H14 SING 40 M_3C0_00001 C16 H15 SING 41 M_3C0_00001 C23 H16 SING 42 M_3C0_00001 C23 H17 SING 43 M_3C0_00001 C03 H18 SING 44 M_3C0_00001 O11 H19 SING 45 M_3C0_00001 C05 H20 SING 46 M_3C0_00001 C06 H21 SING 47 M_3C0_00001 C07 H22 SING 48 M_3C0_00001 C08 H23 SING 49 M_3C0_00001 C09 H24 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3C0_00001 SMILES 'C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C' M_3C0_00001 SMILES_CANONICAL 'C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C' M_3C0_00001 InChI ;InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1 ; M_3C0_00001 InChIKey LZCOQTDXKCNBEE-IKIFYQGPSA-N # _pdbx_chem_comp_model_audit.model_id M_3C0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3C1_00001 # _pdbx_chem_comp_model.id M_3C1_00001 _pdbx_chem_comp_model.comp_id 3C1 # _pdbx_chem_comp_model_reference.model_id M_3C1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GODYIH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3C1_00001 experiment_temperature 295.0 M_3C1_00001 publication_doi 10.1107/S0108270198013894 M_3C1_00001 r_factor 3.82 M_3C1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3C1_00001 C1 C 0 1.449 11.564 3.038 1 M_3C1_00001 N1 N 0 2.438 12.182 2.393 2 M_3C1_00001 O1 O 0 -0.019 10.334 5.920 3 M_3C1_00001 C2 C 0 3.659 11.703 2.635 4 M_3C1_00001 N2 N 0 0.851 8.245 4.936 5 M_3C1_00001 O2 O 0 -0.801 9.619 3.698 6 M_3C1_00001 C3 C 0 3.964 10.661 3.468 7 M_3C1_00001 N3 N 0 3.161 8.977 5.021 8 M_3C1_00001 C4 C 0 1.633 10.508 3.915 9 M_3C1_00001 C5 C 0 2.062 8.297 5.704 10 M_3C1_00001 C6 C 0 2.935 10.005 4.170 11 M_3C1_00001 C7 C 0 4.509 8.524 5.377 12 M_3C1_00001 C8 C 0 4.960 7.374 4.523 13 M_3C1_00001 S1 S 0 0.255 9.732 4.654 14 M_3C1_00001 H1 H 0 0.581 11.862 2.891 15 M_3C1_00001 H2 H 0 4.368 12.113 2.196 16 M_3C1_00001 H3 H 0 0.895 7.859 4.291 17 M_3C1_00001 H4 H 0 4.848 10.388 3.571 18 M_3C1_00001 H5 H 0 1.883 8.753 6.541 19 M_3C1_00001 H6 H 0 2.338 7.392 5.915 20 M_3C1_00001 H7 H 0 5.131 9.261 5.275 21 M_3C1_00001 H8 H 0 4.518 8.252 6.308 22 M_3C1_00001 H9 H 0 5.826 7.080 4.814 23 M_3C1_00001 H10 H 0 5.009 7.657 3.606 24 M_3C1_00001 H11 H 0 4.332 6.652 4.602 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3C1_00001 O2 S1 DOUB 1 M_3C1_00001 S1 N2 SING 2 M_3C1_00001 S1 O1 DOUB 3 M_3C1_00001 S1 C4 SING 4 M_3C1_00001 N2 C5 SING 5 M_3C1_00001 C1 C4 DOUB 6 M_3C1_00001 C1 N1 SING 7 M_3C1_00001 C4 C6 SING 8 M_3C1_00001 C5 N3 SING 9 M_3C1_00001 N1 C2 DOUB 10 M_3C1_00001 C6 N3 SING 11 M_3C1_00001 C6 C3 DOUB 12 M_3C1_00001 N3 C7 SING 13 M_3C1_00001 C2 C3 SING 14 M_3C1_00001 C8 C7 SING 15 M_3C1_00001 C1 H1 SING 16 M_3C1_00001 C2 H2 SING 17 M_3C1_00001 N2 H3 SING 18 M_3C1_00001 C3 H4 SING 19 M_3C1_00001 C5 H5 SING 20 M_3C1_00001 C5 H6 SING 21 M_3C1_00001 C7 H7 SING 22 M_3C1_00001 C7 H8 SING 23 M_3C1_00001 C8 H9 SING 24 M_3C1_00001 C8 H10 SING 25 M_3C1_00001 C8 H11 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3C1_00001 SMILES 'CCN1CNS(=O)(=O)c2c1ccnc2' M_3C1_00001 SMILES_CANONICAL 'CCN1CNS(=O)(=O)c2c1ccnc2' M_3C1_00001 InChI 'InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-5-9-4-3-7(8)11/h3-5,10H,2,6H2,1H3' M_3C1_00001 InChIKey QAUSQKIKGJNUAS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3C1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3C2_00001 # _pdbx_chem_comp_model.id M_3C2_00001 _pdbx_chem_comp_model.comp_id 3C2 # _pdbx_chem_comp_model_reference.model_id M_3C2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GODYED # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3C2_00001 experiment_temperature 295.0 M_3C2_00001 publication_doi 10.1107/S0108270198013894 M_3C2_00001 r_factor 4.53 M_3C2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3C2_00001 CAH C 0 -0.704 8.181 1.554 1 M_3C2_00001 NAJ N 0 0.708 8.368 1.411 2 M_3C2_00001 SAN S 0 1.175 8.725 -0.111 3 M_3C2_00001 OAB O 0 2.458 9.361 -0.044 4 M_3C2_00001 OAC O 0 1.047 7.550 -0.917 5 M_3C2_00001 CAL C 0 -0.049 9.880 -0.610 6 M_3C2_00001 NAI N 0 0.236 10.489 -1.767 7 M_3C2_00001 CAE C 0 -0.586 11.439 -2.171 8 M_3C2_00001 CAD C 0 -1.678 11.833 -1.419 9 M_3C2_00001 CAF C 0 -1.981 11.175 -0.250 10 M_3C2_00001 CAK C 0 -1.183 10.123 0.193 11 M_3C2_00001 NAM N 0 -1.475 9.377 1.312 12 M_3C2_00001 CAG C 0 -2.649 9.609 2.159 13 M_3C2_00001 CAA C 0 -2.398 10.644 3.174 14 M_3C2_00001 HAH1 H 0 -0.993 7.491 0.935 15 M_3C2_00001 HAH2 H 0 -0.888 7.866 2.453 16 M_3C2_00001 HAJ1 H 0 1.145 8.991 1.852 17 M_3C2_00001 HAE1 H 0 -0.426 11.856 -2.986 18 M_3C2_00001 HAD1 H 0 -2.208 12.543 -1.705 19 M_3C2_00001 HAF1 H 0 -2.723 11.434 0.247 20 M_3C2_00001 HAG1 H 0 -2.892 8.781 2.601 21 M_3C2_00001 HAG2 H 0 -3.395 9.881 1.603 22 M_3C2_00001 HAA1 H 0 -1.665 10.374 3.732 23 M_3C2_00001 HAA2 H 0 -3.185 10.761 3.713 24 M_3C2_00001 HAA3 H 0 -2.182 11.472 2.740 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3C2_00001 CAH NAJ SING 1 M_3C2_00001 CAH NAM SING 2 M_3C2_00001 NAJ SAN SING 3 M_3C2_00001 SAN OAB DOUB 4 M_3C2_00001 SAN OAC DOUB 5 M_3C2_00001 SAN CAL SING 6 M_3C2_00001 CAL NAI DOUB 7 M_3C2_00001 CAL CAK SING 8 M_3C2_00001 NAI CAE SING 9 M_3C2_00001 CAE CAD DOUB 10 M_3C2_00001 CAD CAF SING 11 M_3C2_00001 CAF CAK DOUB 12 M_3C2_00001 CAK NAM SING 13 M_3C2_00001 NAM CAG SING 14 M_3C2_00001 CAG CAA SING 15 M_3C2_00001 CAH HAH1 SING 16 M_3C2_00001 CAH HAH2 SING 17 M_3C2_00001 NAJ HAJ1 SING 18 M_3C2_00001 CAE HAE1 SING 19 M_3C2_00001 CAD HAD1 SING 20 M_3C2_00001 CAF HAF1 SING 21 M_3C2_00001 CAG HAG1 SING 22 M_3C2_00001 CAG HAG2 SING 23 M_3C2_00001 CAA HAA1 SING 24 M_3C2_00001 CAA HAA2 SING 25 M_3C2_00001 CAA HAA3 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3C2_00001 SMILES 'CCN1CNS(=O)(=O)c2c1cccn2' M_3C2_00001 SMILES_CANONICAL 'CCN1CNS(=O)(=O)c2c1cccn2' M_3C2_00001 InChI 'InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3' M_3C2_00001 InChIKey YUNAWRDISADKIN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3C2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3CH_00001 # _pdbx_chem_comp_model.id M_3CH_00001 _pdbx_chem_comp_model.comp_id 3CH # _pdbx_chem_comp_model_reference.model_id M_3CH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HIFTEW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3CH_00001 experiment_temperature 183.0 M_3CH_00001 publication_doi 10.1107/S0108270107013352 M_3CH_00001 r_factor 4.5 M_3CH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3CH_00001 C4 C 0 -4.630 3.960 -1.591 1 M_3CH_00001 C5 C 0 -5.453 2.943 -1.159 2 M_3CH_00001 C3 C 0 -3.374 4.085 -1.034 3 M_3CH_00001 C6 C 0 -5.035 2.058 -0.179 4 M_3CH_00001 C2 C 0 -2.927 3.234 -0.037 5 M_3CH_00001 C1 C 0 -3.778 2.223 0.389 6 M_3CH_00001 OH O 0 -3.324 1.388 1.381 7 M_3CH_00001 CL CL 0 -2.304 5.323 -1.612 8 M_3CH_00001 HC4 H 0 -4.923 4.565 -2.261 9 M_3CH_00001 HC5 H 0 -6.319 2.848 -1.539 10 M_3CH_00001 HC6 H 0 -5.600 1.348 0.101 11 M_3CH_00001 HC2 H 0 -2.064 3.340 0.345 12 M_3CH_00001 HO H 0 -3.995 0.787 1.745 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3CH_00001 C4 C5 DOUB 1 M_3CH_00001 C4 C3 SING 2 M_3CH_00001 C4 HC4 SING 3 M_3CH_00001 C5 C6 SING 4 M_3CH_00001 C5 HC5 SING 5 M_3CH_00001 C3 C2 DOUB 6 M_3CH_00001 C3 CL SING 7 M_3CH_00001 C6 C1 DOUB 8 M_3CH_00001 C6 HC6 SING 9 M_3CH_00001 C2 C1 SING 10 M_3CH_00001 C2 HC2 SING 11 M_3CH_00001 C1 OH SING 12 M_3CH_00001 OH HO SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3CH_00001 SMILES 'c1cc(cc(c1)Cl)O' M_3CH_00001 SMILES_CANONICAL 'c1cc(cc(c1)Cl)O' M_3CH_00001 InChI 'InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H' M_3CH_00001 InChIKey HORNXRXVQWOLPJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3CH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3CJ_00001 # _pdbx_chem_comp_model.id M_3CJ_00001 _pdbx_chem_comp_model.comp_id 3CJ # _pdbx_chem_comp_model_reference.model_id M_3CJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UXIXUV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3CJ_00001 experiment_temperature 298.0 M_3CJ_00001 publication_doi 10.1039/c1ce05362k M_3CJ_00001 r_factor 1.57 M_3CJ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3CJ_00001 C7 C 0 16.514 3.460 2.864 1 M_3CJ_00001 C6 C 0 15.502 2.409 2.584 2 M_3CJ_00001 C5 C 0 14.485 2.979 1.642 3 M_3CJ_00001 C2 C 0 13.396 1.992 1.377 4 M_3CJ_00001 C3 C 0 13.542 0.653 1.324 5 M_3CJ_00001 N1 N 0 12.142 2.518 1.253 6 M_3CJ_00001 C1 C 0 11.043 1.740 1.021 7 M_3CJ_00001 S1 S 0 9.518 2.404 0.839 8 M_3CJ_00001 N2 N 0 11.217 0.381 0.945 9 M_3CJ_00001 C4 C 0 12.447 -0.204 1.019 10 M_3CJ_00001 O1 O 0 12.513 -1.431 1.053 11 M_3CJ_00001 H1 H 0 17.539 3.002 2.859 12 M_3CJ_00001 H2 H 0 16.439 4.231 2.069 13 M_3CJ_00001 H3 H 0 16.297 3.910 3.868 14 M_3CJ_00001 H4 H 0 16.027 1.548 2.108 15 M_3CJ_00001 H5 H 0 15.010 2.106 3.540 16 M_3CJ_00001 H6 H 0 14.055 3.886 2.102 17 M_3CJ_00001 H7 H 0 14.987 3.247 0.696 18 M_3CJ_00001 H8 H 0 14.421 0.203 1.783 19 M_3CJ_00001 H10 H 0 10.401 -0.219 0.867 20 M_3CJ_00001 H9 H 0 12.007 3.531 1.409 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3CJ_00001 S1 C1 DOUB 1 M_3CJ_00001 C1 N1 SING 2 M_3CJ_00001 C1 N2 SING 3 M_3CJ_00001 N1 C2 SING 4 M_3CJ_00001 N2 C4 SING 5 M_3CJ_00001 C2 C5 SING 6 M_3CJ_00001 C2 C3 DOUB 7 M_3CJ_00001 C5 C6 SING 8 M_3CJ_00001 C4 C3 SING 9 M_3CJ_00001 C4 O1 DOUB 10 M_3CJ_00001 C7 C6 SING 11 M_3CJ_00001 C7 H1 SING 12 M_3CJ_00001 C7 H2 SING 13 M_3CJ_00001 C7 H3 SING 14 M_3CJ_00001 C6 H4 SING 15 M_3CJ_00001 C6 H5 SING 16 M_3CJ_00001 C5 H6 SING 17 M_3CJ_00001 C5 H7 SING 18 M_3CJ_00001 C3 H8 SING 19 M_3CJ_00001 N2 H10 SING 20 M_3CJ_00001 N1 H9 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3CJ_00001 SMILES 'CCCc1cc(=O)[nH]c(=S)[nH]1' M_3CJ_00001 SMILES_CANONICAL 'CCCc1cc(=O)[nH]c(=S)[nH]1' M_3CJ_00001 InChI 'InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)' M_3CJ_00001 InChIKey KNAHARQHSZJURB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3CJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3CN_00001 # _pdbx_chem_comp_model.id M_3CN_00001 _pdbx_chem_comp_model.comp_id 3CN # _pdbx_chem_comp_model_reference.model_id M_3CN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEYKAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3CN_00001 experiment_temperature 295.0 M_3CN_00001 publication_doi 10.1107/S0108270107004921 M_3CN_00001 r_factor 4.83 M_3CN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3CN_00001 CA C 0 13.465 3.682 -3.777 1 M_3CN_00001 CB C 0 12.619 4.858 -3.322 2 M_3CN_00001 CC C 0 12.991 5.453 -2.021 3 M_3CN_00001 ND N 0 12.118 6.566 -1.605 4 M_3CN_00001 HA1 H 0 13.014 3.219 -4.489 5 M_3CN_00001 HA2 H 0 14.314 4.002 -4.094 6 M_3CN_00001 HA3 H 0 13.602 3.082 -3.041 7 M_3CN_00001 HB1 H 0 12.669 5.550 -4.001 8 M_3CN_00001 HB2 H 0 11.695 4.565 -3.270 9 M_3CN_00001 HC1 H 0 13.904 5.775 -2.075 10 M_3CN_00001 HC2 H 0 12.962 4.762 -1.340 11 M_3CN_00001 HND1 H 0 11.806 6.964 -2.340 12 M_3CN_00001 HND2 H 0 12.625 7.155 -1.156 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3CN_00001 CA CB SING 1 M_3CN_00001 CA HA1 SING 2 M_3CN_00001 CA HA2 SING 3 M_3CN_00001 CA HA3 SING 4 M_3CN_00001 CB CC SING 5 M_3CN_00001 CB HB1 SING 6 M_3CN_00001 CB HB2 SING 7 M_3CN_00001 CC ND SING 8 M_3CN_00001 CC HC1 SING 9 M_3CN_00001 CC HC2 SING 10 M_3CN_00001 ND HND1 SING 11 M_3CN_00001 ND HND2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3CN_00001 SMILES CCCN M_3CN_00001 SMILES_CANONICAL CCCN M_3CN_00001 InChI InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 M_3CN_00001 InChIKey WGYKZJWCGVVSQN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3CN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3D1_00001 # _pdbx_chem_comp_model.id M_3D1_00001 _pdbx_chem_comp_model.comp_id 3D1 # _pdbx_chem_comp_model_reference.model_id M_3D1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DOXADM02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3D1_00001 experiment_temperature 110.0 M_3D1_00001 publication_doi None M_3D1_00001 r_factor 2.67 M_3D1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3D1_00001 "O5'" O 0 4.491 4.254 11.204 1 M_3D1_00001 "C5'" C 0 3.780 3.237 10.506 2 M_3D1_00001 "C4'" C 0 4.741 2.086 10.252 3 M_3D1_00001 "O4'" O 0 5.107 1.431 11.501 4 M_3D1_00001 "C1'" C 0 4.399 0.207 11.623 5 M_3D1_00001 N9 N 0 3.607 0.227 12.862 6 M_3D1_00001 C4 C 0 2.827 -0.822 13.285 7 M_3D1_00001 N3 N 0 2.777 -2.069 12.763 8 M_3D1_00001 C2 C 0 1.891 -2.823 13.415 9 M_3D1_00001 N1 N 0 1.105 -2.489 14.446 10 M_3D1_00001 C6 C 0 1.176 -1.231 14.959 11 M_3D1_00001 N6 N 0 0.386 -0.933 15.983 12 M_3D1_00001 C5 C 0 2.086 -0.333 14.349 13 M_3D1_00001 N7 N 0 2.395 0.998 14.591 14 M_3D1_00001 C8 C 0 3.298 1.289 13.678 15 M_3D1_00001 "C2'" C 0 3.485 0.079 10.397 16 M_3D1_00001 "C3'" C 0 4.169 0.971 9.373 17 M_3D1_00001 "O3'" O 0 5.216 0.220 8.759 18 M_3D1_00001 "H5'" H 0 3.938 4.754 11.622 19 M_3D1_00001 "H5'1" H 0 3.436 3.590 9.648 20 M_3D1_00001 "H5'2" H 0 3.011 2.926 11.047 21 M_3D1_00001 "H4'" H 0 5.568 2.445 9.820 22 M_3D1_00001 "H1'" H 0 5.044 -0.556 11.646 23 M_3D1_00001 H2 H 0 1.807 -3.717 13.106 24 M_3D1_00001 HN61 H 0 -0.177 -1.538 16.285 25 M_3D1_00001 HN62 H 0 0.423 -0.118 16.397 26 M_3D1_00001 H8 H 0 3.697 2.147 13.592 27 M_3D1_00001 "H2'1" H 0 3.438 -0.858 10.080 28 M_3D1_00001 "H2'2" H 0 2.570 0.400 10.596 29 M_3D1_00001 "H3'" H 0 3.522 1.326 8.698 30 M_3D1_00001 H1 H 0 5.549 0.714 8.050 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3D1_00001 "O5'" "C5'" SING 1 M_3D1_00001 "O5'" "H5'" SING 2 M_3D1_00001 "C5'" "C4'" SING 3 M_3D1_00001 "C5'" "H5'1" SING 4 M_3D1_00001 "C5'" "H5'2" SING 5 M_3D1_00001 "C4'" "O4'" SING 6 M_3D1_00001 "C4'" "C3'" SING 7 M_3D1_00001 "C4'" "H4'" SING 8 M_3D1_00001 "O4'" "C1'" SING 9 M_3D1_00001 "C1'" N9 SING 10 M_3D1_00001 "C1'" "C2'" SING 11 M_3D1_00001 "C1'" "H1'" SING 12 M_3D1_00001 N9 C4 SING 13 M_3D1_00001 N9 C8 SING 14 M_3D1_00001 C4 N3 DOUB 15 M_3D1_00001 C4 C5 SING 16 M_3D1_00001 N3 C2 SING 17 M_3D1_00001 C2 N1 DOUB 18 M_3D1_00001 C2 H2 SING 19 M_3D1_00001 N1 C6 SING 20 M_3D1_00001 C6 N6 SING 21 M_3D1_00001 C6 C5 DOUB 22 M_3D1_00001 N6 HN61 SING 23 M_3D1_00001 N6 HN62 SING 24 M_3D1_00001 C5 N7 SING 25 M_3D1_00001 N7 C8 DOUB 26 M_3D1_00001 C8 H8 SING 27 M_3D1_00001 "C2'" "C3'" SING 28 M_3D1_00001 "C2'" "H2'1" SING 29 M_3D1_00001 "C2'" "H2'2" SING 30 M_3D1_00001 "C3'" "O3'" SING 31 M_3D1_00001 "C3'" "H3'" SING 32 M_3D1_00001 "O3'" H1 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3D1_00001 SMILES 'c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N' M_3D1_00001 SMILES_CANONICAL 'c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N' M_3D1_00001 InChI ;InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 ; M_3D1_00001 InChIKey OLXZPDWKRNYJJZ-RRKCRQDMSA-N # _pdbx_chem_comp_model_audit.model_id M_3D1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3DO_00001 # _pdbx_chem_comp_model.id M_3DO_00001 _pdbx_chem_comp_model.comp_id 3DO # _pdbx_chem_comp_model_reference.model_id M_3DO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YIGGIF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3DO_00001 experiment_temperature 100.0 M_3DO_00001 publication_doi 10.1107/S0108270107038553 M_3DO_00001 r_factor 2.56 M_3DO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3DO_00001 C2 C 0 2.817 8.359 9.299 1 M_3DO_00001 C3 C 0 1.466 7.768 9.673 2 M_3DO_00001 C4 C 0 0.676 7.384 8.421 3 M_3DO_00001 C5 C 0 1.530 6.512 7.493 4 M_3DO_00001 C6 C 0 0.847 6.305 6.163 5 M_3DO_00001 O1 O 0 4.760 7.934 7.952 6 M_3DO_00001 O6 O 0 1.467 5.233 5.450 7 M_3DO_00001 O5 O 0 2.791 7.147 7.220 8 M_3DO_00001 O4 O 0 -0.521 6.673 8.759 9 M_3DO_00001 O2 O 0 3.546 8.564 10.503 10 M_3DO_00001 C1 C 0 3.552 7.378 8.391 11 M_3DO_00001 H1 H 0 2.688 9.230 8.826 12 M_3DO_00001 H2 H 0 1.601 6.966 10.237 13 M_3DO_00001 H3 H 0 0.950 8.429 10.199 14 M_3DO_00001 H4 H 0 0.424 8.219 7.933 15 M_3DO_00001 H5 H 0 1.690 5.625 7.925 16 M_3DO_00001 H6 H 0 -0.110 6.097 6.310 17 M_3DO_00001 H7 H 0 0.903 7.136 5.629 18 M_3DO_00001 H8 H 0 5.402 7.521 8.303 19 M_3DO_00001 H9 H 0 1.312 5.317 4.629 20 M_3DO_00001 H10 H 0 -0.379 6.190 9.431 21 M_3DO_00001 H11 H 0 4.241 9.006 10.337 22 M_3DO_00001 H12 H 0 3.720 6.518 8.872 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3DO_00001 O2 C2 SING 1 M_3DO_00001 C3 C2 SING 2 M_3DO_00001 C3 C4 SING 3 M_3DO_00001 C2 C1 SING 4 M_3DO_00001 O4 C4 SING 5 M_3DO_00001 C4 C5 SING 6 M_3DO_00001 C1 O1 SING 7 M_3DO_00001 C1 O5 SING 8 M_3DO_00001 O5 C5 SING 9 M_3DO_00001 C5 C6 SING 10 M_3DO_00001 C6 O6 SING 11 M_3DO_00001 C2 H1 SING 12 M_3DO_00001 C3 H2 SING 13 M_3DO_00001 C3 H3 SING 14 M_3DO_00001 C4 H4 SING 15 M_3DO_00001 C5 H5 SING 16 M_3DO_00001 C6 H6 SING 17 M_3DO_00001 C6 H7 SING 18 M_3DO_00001 O1 H8 SING 19 M_3DO_00001 O6 H9 SING 20 M_3DO_00001 O4 H10 SING 21 M_3DO_00001 O2 H11 SING 22 M_3DO_00001 C1 H12 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3DO_00001 SMILES 'C1C(C(OC(C1O)O)CO)O' M_3DO_00001 SMILES_CANONICAL 'C1[C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O' M_3DO_00001 InChI 'InChI=1S/C6H12O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1' M_3DO_00001 InChIKey RJDIFQMDPPUATQ-SLPGGIOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3DO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3DS_00001 # _pdbx_chem_comp_model.id M_3DS_00001 _pdbx_chem_comp_model.comp_id 3DS # _pdbx_chem_comp_model_reference.model_id M_3DS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VUXRAH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3DS_00001 experiment_temperature 295.0 M_3DS_00001 publication_doi 10.1107/S0108270188002896 M_3DS_00001 r_factor 3.2 M_3DS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3DS_00001 OAA O 0 -1.647 8.303 -1.265 1 M_3DS_00001 OAB O 0 1.830 7.049 2.108 2 M_3DS_00001 OAC O 0 -3.134 9.350 0.029 3 M_3DS_00001 OAD O 0 -0.522 10.581 4.192 4 M_3DS_00001 OAE O 0 1.565 8.592 4.251 5 M_3DS_00001 CAF C 0 -0.083 7.883 1.021 6 M_3DS_00001 CAG C 0 -1.359 9.690 2.153 7 M_3DS_00001 CAH C 0 -1.983 8.784 -0.192 8 M_3DS_00001 CAI C 0 0.834 7.746 2.161 9 M_3DS_00001 CAJ C 0 -1.083 8.759 1.007 10 M_3DS_00001 CAK C 0 -0.122 9.866 3.033 11 M_3DS_00001 CAL C 0 0.442 8.497 3.411 12 M_3DS_00001 HOAC H 0 -3.619 9.372 -0.763 13 M_3DS_00001 HOAD H 0 0.216 10.901 4.518 14 M_3DS_00001 HOAE H 0 1.371 8.467 4.886 15 M_3DS_00001 HAF H 0 0.045 7.316 0.256 16 M_3DS_00001 HAG H 0 -1.620 10.546 1.805 17 M_3DS_00001 HAGA H 0 -2.073 9.330 2.685 18 M_3DS_00001 HAK H 0 0.565 10.349 2.568 19 M_3DS_00001 HAL H 0 -0.248 8.031 3.889 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3DS_00001 OAA CAH DOUB 1 M_3DS_00001 OAB CAI DOUB 2 M_3DS_00001 CAH OAC SING 3 M_3DS_00001 OAC HOAC SING 4 M_3DS_00001 CAK OAD SING 5 M_3DS_00001 OAD HOAD SING 6 M_3DS_00001 OAE CAL SING 7 M_3DS_00001 OAE HOAE SING 8 M_3DS_00001 CAI CAF SING 9 M_3DS_00001 CAF CAJ DOUB 10 M_3DS_00001 CAF HAF SING 11 M_3DS_00001 CAJ CAG SING 12 M_3DS_00001 CAK CAG SING 13 M_3DS_00001 CAG HAG SING 14 M_3DS_00001 CAG HAGA SING 15 M_3DS_00001 CAJ CAH SING 16 M_3DS_00001 CAI CAL SING 17 M_3DS_00001 CAL CAK SING 18 M_3DS_00001 CAK HAK SING 19 M_3DS_00001 CAL HAL SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3DS_00001 SMILES 'C1C(C(C(=O)C=C1C(=O)O)O)O' M_3DS_00001 SMILES_CANONICAL 'C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O' M_3DS_00001 InChI ;InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 ; M_3DS_00001 InChIKey SLWWJZMPHJJOPH-PHDIDXHHSA-N # _pdbx_chem_comp_model_audit.model_id M_3DS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3E1_00001 # _pdbx_chem_comp_model.id M_3E1_00001 _pdbx_chem_comp_model.comp_id 3E1 # _pdbx_chem_comp_model_reference.model_id M_3E1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SAZNEM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3E1_00001 experiment_temperature 295.0 M_3E1_00001 publication_doi 10.1107/S0108270198009445 M_3E1_00001 r_factor 6.2 M_3E1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3E1_00001 C1 C 0 2.822 8.974 6.165 1 M_3E1_00001 C2 C 0 3.622 8.932 5.017 2 M_3E1_00001 C3 C 0 3.383 7.997 4.033 3 M_3E1_00001 C4 C 0 2.327 7.105 4.169 4 M_3E1_00001 C5 C 0 1.564 7.113 5.326 5 M_3E1_00001 C6 C 0 1.815 8.054 6.303 6 M_3E1_00001 N N 0 3.087 9.903 7.200 7 M_3E1_00001 C C 0 3.602 11.129 7.075 8 M_3E1_00001 CM C 0 3.818 11.873 8.359 9 M_3E1_00001 O4 O 0 2.111 6.212 3.164 10 M_3E1_00001 O11 O 0 3.863 11.639 5.993 11 M_3E1_00001 C11 C 0 4.782 8.974 0.661 12 M_3E1_00001 C21 C 0 3.982 8.932 1.809 13 M_3E1_00001 C31 C 0 4.220 7.997 2.793 14 M_3E1_00001 C41 C 0 5.276 7.105 2.657 15 M_3E1_00001 C51 C 0 6.040 7.113 1.500 16 M_3E1_00001 C61 C 0 5.789 8.054 0.523 17 M_3E1_00001 N1 N 0 4.517 9.903 -0.374 18 M_3E1_00001 C91 C 0 4.002 11.129 -0.249 19 M_3E1_00001 CM1 C 0 3.786 11.873 -1.533 20 M_3E1_00001 O41 O 0 5.492 6.212 3.662 21 M_3E1_00001 O12 O 0 3.741 11.639 0.833 22 M_3E1_00001 H1 H 0 4.320 9.539 4.919 23 M_3E1_00001 H2 H 0 0.886 6.486 5.443 24 M_3E1_00001 H3 H 0 1.290 8.064 7.072 25 M_3E1_00001 H4 H 0 2.856 9.677 7.986 26 M_3E1_00001 H5 H 0 4.756 12.035 8.482 27 M_3E1_00001 H6 H 0 3.486 11.348 9.092 28 M_3E1_00001 H7 H 0 3.350 12.711 8.328 29 M_3E1_00001 H8 H 0 1.418 5.689 3.236 30 M_3E1_00001 H9 H 0 3.284 9.539 1.907 31 M_3E1_00001 H10 H 0 6.718 6.486 1.383 32 M_3E1_00001 H11 H 0 6.313 8.064 -0.246 33 M_3E1_00001 H12 H 0 4.748 9.677 -1.160 34 M_3E1_00001 H13 H 0 4.253 12.711 -1.502 35 M_3E1_00001 H14 H 0 4.118 11.348 -2.266 36 M_3E1_00001 H15 H 0 2.847 12.035 -1.656 37 M_3E1_00001 H16 H 0 6.186 5.689 3.591 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3E1_00001 O12 C91 DOUB 1 M_3E1_00001 CM1 C91 SING 2 M_3E1_00001 C91 N1 SING 3 M_3E1_00001 C61 C51 DOUB 4 M_3E1_00001 C61 C11 SING 5 M_3E1_00001 N1 C11 SING 6 M_3E1_00001 C51 C41 SING 7 M_3E1_00001 C11 C21 DOUB 8 M_3E1_00001 C41 O41 SING 9 M_3E1_00001 C41 C31 DOUB 10 M_3E1_00001 O4 C4 SING 11 M_3E1_00001 C21 C31 SING 12 M_3E1_00001 C31 C3 SING 13 M_3E1_00001 C4 C3 DOUB 14 M_3E1_00001 C4 C5 SING 15 M_3E1_00001 C3 C2 SING 16 M_3E1_00001 C5 C6 DOUB 17 M_3E1_00001 C2 C1 DOUB 18 M_3E1_00001 C6 C1 SING 19 M_3E1_00001 C1 N SING 20 M_3E1_00001 N C SING 21 M_3E1_00001 O11 C DOUB 22 M_3E1_00001 C CM SING 23 M_3E1_00001 C2 H1 SING 24 M_3E1_00001 C5 H2 SING 25 M_3E1_00001 C6 H3 SING 26 M_3E1_00001 N H4 SING 27 M_3E1_00001 CM H5 SING 28 M_3E1_00001 CM H6 SING 29 M_3E1_00001 CM H7 SING 30 M_3E1_00001 O4 H8 SING 31 M_3E1_00001 C21 H9 SING 32 M_3E1_00001 C51 H10 SING 33 M_3E1_00001 C61 H11 SING 34 M_3E1_00001 N1 H12 SING 35 M_3E1_00001 CM1 H13 SING 36 M_3E1_00001 CM1 H14 SING 37 M_3E1_00001 CM1 H15 SING 38 M_3E1_00001 O41 H16 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3E1_00001 SMILES 'CC(=O)Nc1ccc(c(c1)c2cc(ccc2O)NC(=O)C)O' M_3E1_00001 SMILES_CANONICAL 'CC(=O)Nc1ccc(c(c1)c2cc(ccc2O)NC(=O)C)O' M_3E1_00001 InChI ;InChI=1S/C16H16N2O4/c1-9(19)17-11-3-5-15(21)13(7-11)14-8-12(18-10(2)20)4-6-16(14)22/h3-8,21-22H,1-2H3,(H,17,19)(H,18,20) ; M_3E1_00001 InChIKey PHJCCQZHFLRCAA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3E1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3EP_00001 # _pdbx_chem_comp_model.id M_3EP_00001 _pdbx_chem_comp_model.comp_id 3EP # _pdbx_chem_comp_model_reference.model_id M_3EP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YUHXUU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3EP_00001 experiment_temperature 102.0 M_3EP_00001 publication_doi 10.1107/S0108270194014368 M_3EP_00001 r_factor 5.9 M_3EP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3EP_00001 P1 P 0 1.628 1.270 2.860 1 M_3EP_00001 C1 C 0 0.272 0.106 3.305 2 M_3EP_00001 C2 C 0 0.332 -1.206 2.527 3 M_3EP_00001 C3 C 0 0.921 1.978 1.316 4 M_3EP_00001 C4 C 0 1.836 2.994 0.637 5 M_3EP_00001 C5 C 0 1.239 2.624 4.049 6 M_3EP_00001 C6 C 0 1.720 2.315 5.466 7 M_3EP_00001 H12 H 0 0.393 -0.059 4.271 8 M_3EP_00001 H11 H 0 -0.599 0.601 3.122 9 M_3EP_00001 H23 H 0 0.256 -0.980 1.572 10 M_3EP_00001 H22 H 0 -0.282 -1.692 2.810 11 M_3EP_00001 H21 H 0 1.210 -1.707 2.698 12 M_3EP_00001 H32 H 0 0.798 1.239 0.702 13 M_3EP_00001 H31 H 0 0.133 2.471 1.516 14 M_3EP_00001 H43 H 0 2.054 3.733 1.249 15 M_3EP_00001 H42 H 0 2.720 2.597 0.390 16 M_3EP_00001 H41 H 0 1.474 3.236 -0.167 17 M_3EP_00001 H52 H 0 1.673 3.332 3.702 18 M_3EP_00001 H51 H 0 0.330 2.790 4.036 19 M_3EP_00001 H63 H 0 1.577 3.050 6.066 20 M_3EP_00001 H62 H 0 2.733 2.271 5.497 21 M_3EP_00001 H61 H 0 1.191 1.707 5.809 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3EP_00001 P1 C1 SING 1 M_3EP_00001 P1 C3 SING 2 M_3EP_00001 P1 C5 SING 3 M_3EP_00001 C1 C2 SING 4 M_3EP_00001 C1 H12 SING 5 M_3EP_00001 C1 H11 SING 6 M_3EP_00001 C2 H23 SING 7 M_3EP_00001 C2 H22 SING 8 M_3EP_00001 C2 H21 SING 9 M_3EP_00001 C3 C4 SING 10 M_3EP_00001 C3 H32 SING 11 M_3EP_00001 C3 H31 SING 12 M_3EP_00001 C4 H43 SING 13 M_3EP_00001 C4 H42 SING 14 M_3EP_00001 C4 H41 SING 15 M_3EP_00001 C5 C6 SING 16 M_3EP_00001 C5 H52 SING 17 M_3EP_00001 C5 H51 SING 18 M_3EP_00001 C6 H63 SING 19 M_3EP_00001 C6 H62 SING 20 M_3EP_00001 C6 H61 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3EP_00001 SMILES 'CCP(CC)CC' M_3EP_00001 SMILES_CANONICAL 'CCP(CC)CC' M_3EP_00001 InChI 'InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3' M_3EP_00001 InChIKey RXJKFRMDXUJTEX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3EP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3G6_00001 # _pdbx_chem_comp_model.id M_3G6_00001 _pdbx_chem_comp_model.comp_id 3G6 # _pdbx_chem_comp_model_reference.model_id M_3G6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YOKQIY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3G6_00001 experiment_temperature 296.0 M_3G6_00001 publication_doi 10.1107/S0108270101018601 M_3G6_00001 r_factor 5.0 M_3G6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3G6_00001 CAY C 0 3.879 20.355 5.198 1 M_3G6_00001 CAX C 0 3.268 16.010 6.046 2 M_3G6_00001 CAW C 0 3.619 19.349 4.066 3 M_3G6_00001 CAV C 0 3.517 21.676 4.475 4 M_3G6_00001 CAU C 0 3.071 17.501 5.608 5 M_3G6_00001 CAT C 0 3.932 17.909 4.406 6 M_3G6_00001 CAS C 0 3.912 23.016 5.090 7 M_3G6_00001 CAR C 0 3.154 15.120 4.833 8 M_3G6_00001 CAQ C 0 3.483 24.099 4.128 9 M_3G6_00001 CAP C 0 1.757 13.461 5.995 10 M_3G6_00001 CAO C 0 2.971 19.945 6.352 11 M_3G6_00001 OAD O 0 1.078 12.441 5.953 12 M_3G6_00001 CAM C 0 3.191 18.491 6.758 13 M_3G6_00001 CAL C 0 4.262 19.981 2.841 14 M_3G6_00001 CAH C 0 2.009 14.150 7.282 15 M_3G6_00001 CAG C 0 2.420 14.002 4.834 16 M_3G6_00001 CAA C 0 3.277 23.277 6.459 17 M_3G6_00001 CAC C 0 5.340 20.379 5.632 18 M_3G6_00001 OAE O 0 4.485 24.626 3.469 19 M_3G6_00001 OAF O 0 2.360 24.437 3.962 20 M_3G6_00001 CAK C 0 4.113 21.486 3.064 21 M_3G6_00001 CAJ C 0 3.662 16.983 3.230 22 M_3G6_00001 CAI C 0 3.920 15.528 3.614 23 M_3G6_00001 CAN C 0 2.188 15.651 7.066 24 M_3G6_00001 CAB C 0 4.679 15.791 6.652 25 M_3G6_00001 H1 H 0 2.653 19.379 3.902 26 M_3G6_00001 H2 H 0 2.542 21.688 4.373 27 M_3G6_00001 H3 H 0 2.142 17.565 5.301 28 M_3G6_00001 H4 H 0 4.877 17.840 4.655 29 M_3G6_00001 H5 H 0 4.887 23.046 5.184 30 M_3G6_00001 H6 H 0 2.045 20.067 6.090 31 M_3G6_00001 H7 H 0 3.143 20.518 7.114 32 M_3G6_00001 H8 H 0 2.543 18.256 7.441 33 M_3G6_00001 H9 H 0 4.075 18.409 7.150 34 M_3G6_00001 H10 H 0 5.197 19.734 2.776 35 M_3G6_00001 H11 H 0 3.806 19.707 2.031 36 M_3G6_00001 H12 H 0 1.264 13.996 7.884 37 M_3G6_00001 H13 H 0 2.808 13.785 7.694 38 M_3G6_00001 H14 H 0 2.330 13.542 4.031 39 M_3G6_00001 H15 H 0 3.565 24.131 6.787 40 M_3G6_00001 H16 H 0 3.546 22.590 7.073 41 M_3G6_00001 H17 H 0 2.320 23.273 6.374 42 M_3G6_00001 H18 H 0 5.901 20.480 4.859 43 M_3G6_00001 H19 H 0 5.484 21.117 6.230 44 M_3G6_00001 H20 H 0 5.555 19.556 6.079 45 M_3G6_00001 H21 H 0 4.198 25.060 2.835 46 M_3G6_00001 H22 H 0 3.524 21.868 2.395 47 M_3G6_00001 H23 H 0 4.977 21.923 3.001 48 M_3G6_00001 H24 H 0 2.741 17.084 2.943 49 M_3G6_00001 H25 H 0 4.237 17.228 2.487 50 M_3G6_00001 H26 H 0 4.868 15.406 3.777 51 M_3G6_00001 H27 H 0 3.669 14.955 2.873 52 M_3G6_00001 H28 H 0 2.410 16.064 7.915 53 M_3G6_00001 H29 H 0 1.343 16.026 6.770 54 M_3G6_00001 H30 H 0 5.346 16.010 5.997 55 M_3G6_00001 H31 H 0 4.788 16.354 7.421 56 M_3G6_00001 H32 H 0 4.776 14.873 6.913 57 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3G6_00001 OAF CAQ DOUB 1 M_3G6_00001 CAL CAK SING 2 M_3G6_00001 CAL CAW SING 3 M_3G6_00001 CAK CAV SING 4 M_3G6_00001 CAQ OAE SING 5 M_3G6_00001 CAQ CAS SING 6 M_3G6_00001 CAJ CAI SING 7 M_3G6_00001 CAJ CAT SING 8 M_3G6_00001 CAI CAR SING 9 M_3G6_00001 CAW CAT SING 10 M_3G6_00001 CAW CAY SING 11 M_3G6_00001 CAV CAS SING 12 M_3G6_00001 CAV CAY SING 13 M_3G6_00001 CAC CAY SING 14 M_3G6_00001 CAS CAA SING 15 M_3G6_00001 CAT CAU SING 16 M_3G6_00001 CAY CAO SING 17 M_3G6_00001 CAR CAG DOUB 18 M_3G6_00001 CAR CAX SING 19 M_3G6_00001 CAU CAX SING 20 M_3G6_00001 CAU CAM SING 21 M_3G6_00001 CAG CAP SING 22 M_3G6_00001 CAO CAM SING 23 M_3G6_00001 CAB CAX SING 24 M_3G6_00001 CAX CAN SING 25 M_3G6_00001 CAP OAD DOUB 26 M_3G6_00001 CAP CAH SING 27 M_3G6_00001 CAN CAH SING 28 M_3G6_00001 CAW H1 SING 29 M_3G6_00001 CAV H2 SING 30 M_3G6_00001 CAU H3 SING 31 M_3G6_00001 CAT H4 SING 32 M_3G6_00001 CAS H5 SING 33 M_3G6_00001 CAO H6 SING 34 M_3G6_00001 CAO H7 SING 35 M_3G6_00001 CAM H8 SING 36 M_3G6_00001 CAM H9 SING 37 M_3G6_00001 CAL H10 SING 38 M_3G6_00001 CAL H11 SING 39 M_3G6_00001 CAH H12 SING 40 M_3G6_00001 CAH H13 SING 41 M_3G6_00001 CAG H14 SING 42 M_3G6_00001 CAA H15 SING 43 M_3G6_00001 CAA H16 SING 44 M_3G6_00001 CAA H17 SING 45 M_3G6_00001 CAC H18 SING 46 M_3G6_00001 CAC H19 SING 47 M_3G6_00001 CAC H20 SING 48 M_3G6_00001 OAE H21 SING 49 M_3G6_00001 CAK H22 SING 50 M_3G6_00001 CAK H23 SING 51 M_3G6_00001 CAJ H24 SING 52 M_3G6_00001 CAJ H25 SING 53 M_3G6_00001 CAI H26 SING 54 M_3G6_00001 CAI H27 SING 55 M_3G6_00001 CAN H28 SING 56 M_3G6_00001 CAN H29 SING 57 M_3G6_00001 CAB H30 SING 58 M_3G6_00001 CAB H31 SING 59 M_3G6_00001 CAB H32 SING 60 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3G6_00001 SMILES 'CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)O' M_3G6_00001 SMILES_CANONICAL 'C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)O' M_3G6_00001 InChI ;InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1 ; M_3G6_00001 InChIKey QETBTXOVEBTJQH-WAMTXRNCSA-N # _pdbx_chem_comp_model_audit.model_id M_3G6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3GQ_00001 # _pdbx_chem_comp_model.id M_3GQ_00001 _pdbx_chem_comp_model.comp_id 3GQ # _pdbx_chem_comp_model_reference.model_id M_3GQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YECBEO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3GQ_00001 experiment_temperature 160.0 M_3GQ_00001 publication_doi 10.1039/b410461g M_3GQ_00001 r_factor 3.39 M_3GQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3GQ_00001 OAC O 0 2.545 6.719 0.344 1 M_3GQ_00001 CAL C 0 1.505 7.531 0.421 2 M_3GQ_00001 OAF O 0 0.696 7.724 -0.455 3 M_3GQ_00001 CAO C 0 1.399 8.215 1.772 4 M_3GQ_00001 CAM C 0 2.181 9.331 2.101 5 M_3GQ_00001 CAJ C 0 3.171 9.904 1.142 6 M_3GQ_00001 OAD O 0 3.157 9.634 -0.057 7 M_3GQ_00001 OAA O 0 4.035 10.708 1.699 8 M_3GQ_00001 CAH C 0 2.033 9.938 3.353 9 M_3GQ_00001 CAG C 0 1.108 9.473 4.266 10 M_3GQ_00001 CAI C 0 0.318 8.377 3.940 11 M_3GQ_00001 CAN C 0 0.472 7.736 2.713 12 M_3GQ_00001 CAK C 0 -0.312 6.491 2.436 13 M_3GQ_00001 OAE O 0 -1.392 6.364 3.175 14 M_3GQ_00001 OAB O 0 0.058 5.668 1.618 15 M_3GQ_00001 H1 H 0 2.466 6.216 -0.388 16 M_3GQ_00001 H2 H 0 4.632 11.088 1.069 17 M_3GQ_00001 H3 H 0 2.577 10.684 3.578 18 M_3GQ_00001 H4 H 0 1.013 9.898 5.109 19 M_3GQ_00001 H5 H 0 -0.331 8.062 4.559 20 M_3GQ_00001 H6 H 0 -1.789 5.636 2.965 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3GQ_00001 OAB CAK DOUB 1 M_3GQ_00001 CAK CAN SING 2 M_3GQ_00001 CAK OAE SING 3 M_3GQ_00001 CAI CAN DOUB 4 M_3GQ_00001 CAI CAG SING 5 M_3GQ_00001 CAN CAO SING 6 M_3GQ_00001 CAG CAH DOUB 7 M_3GQ_00001 OAF CAL DOUB 8 M_3GQ_00001 CAO CAL SING 9 M_3GQ_00001 CAO CAM DOUB 10 M_3GQ_00001 CAH CAM SING 11 M_3GQ_00001 CAL OAC SING 12 M_3GQ_00001 CAM CAJ SING 13 M_3GQ_00001 OAD CAJ DOUB 14 M_3GQ_00001 CAJ OAA SING 15 M_3GQ_00001 OAC H1 SING 16 M_3GQ_00001 OAA H2 SING 17 M_3GQ_00001 CAH H3 SING 18 M_3GQ_00001 CAG H4 SING 19 M_3GQ_00001 CAI H5 SING 20 M_3GQ_00001 OAE H6 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3GQ_00001 SMILES 'c1cc(c(c(c1)C(=O)O)C(=O)O)C(=O)O' M_3GQ_00001 SMILES_CANONICAL 'c1cc(c(c(c1)C(=O)O)C(=O)O)C(=O)O' M_3GQ_00001 InChI ;InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15) ; M_3GQ_00001 InChIKey UJMDYLWCYJJYMO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3GQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3GZ_00001 # _pdbx_chem_comp_model.id M_3GZ_00001 _pdbx_chem_comp_model.comp_id 3GZ # _pdbx_chem_comp_model_reference.model_id M_3GZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HURPEP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3GZ_00001 experiment_temperature 203.0 M_3GZ_00001 publication_doi 10.1039/b210544f M_3GZ_00001 r_factor 7.04 M_3GZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3GZ_00001 CAA C 0 6.249 -2.731 8.561 1 M_3GZ_00001 CAG C 0 5.728 -2.668 7.608 2 M_3GZ_00001 CAH C 0 4.296 -2.161 7.346 3 M_3GZ_00001 CAI C 0 4.414 -1.045 6.418 4 M_3GZ_00001 CAJ C 0 3.118 -0.428 6.133 5 M_3GZ_00001 CAK C 0 3.174 0.815 5.115 6 M_3GZ_00001 CAL C 0 1.848 1.488 5.148 7 M_3GZ_00001 CAE C 0 0.764 1.045 4.411 8 M_3GZ_00001 CAC C 0 -0.471 1.702 4.491 9 M_3GZ_00001 CAB C 0 -0.567 2.834 5.360 10 M_3GZ_00001 CAD C 0 0.539 3.230 6.063 11 M_3GZ_00001 CAF C 0 1.675 2.612 5.966 12 M_3GZ_00001 H1 H 0 7.132 -3.003 8.436 13 M_3GZ_00001 H2 H 0 5.919 -2.493 9.260 14 M_3GZ_00001 H3 H 0 6.582 -1.571 8.202 15 M_3GZ_00001 H4 H 0 5.379 -3.810 7.770 16 M_3GZ_00001 H5 H 0 6.037 -2.885 6.715 17 M_3GZ_00001 H6 H 0 3.997 -1.924 8.182 18 M_3GZ_00001 H7 H 0 3.690 -2.854 6.979 19 M_3GZ_00001 H8 H 0 5.043 -0.389 6.754 20 M_3GZ_00001 H9 H 0 4.806 -1.331 5.547 21 M_3GZ_00001 H10 H 0 2.771 -0.188 7.044 22 M_3GZ_00001 H11 H 0 2.534 -1.132 5.836 23 M_3GZ_00001 H12 H 0 3.557 0.518 4.287 24 M_3GZ_00001 H13 H 0 3.972 1.422 5.477 25 M_3GZ_00001 H14 H 0 0.957 0.259 3.845 26 M_3GZ_00001 H15 H 0 -1.247 1.395 3.972 27 M_3GZ_00001 H16 H 0 -1.423 3.283 5.484 28 M_3GZ_00001 H17 H 0 0.389 3.859 6.727 29 M_3GZ_00001 H18 H 0 2.539 3.022 6.433 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3GZ_00001 CAJ CAK SING 1 M_3GZ_00001 CAJ CAI SING 2 M_3GZ_00001 CAK CAL SING 3 M_3GZ_00001 CAI CAH SING 4 M_3GZ_00001 CAH CAG SING 5 M_3GZ_00001 CAE CAL DOUB 6 M_3GZ_00001 CAE CAC SING 7 M_3GZ_00001 CAL CAF SING 8 M_3GZ_00001 CAG CAA SING 9 M_3GZ_00001 CAC CAB DOUB 10 M_3GZ_00001 CAF CAD DOUB 11 M_3GZ_00001 CAB CAD SING 12 M_3GZ_00001 CAA H1 SING 13 M_3GZ_00001 CAA H2 SING 14 M_3GZ_00001 CAA H3 SING 15 M_3GZ_00001 CAG H4 SING 16 M_3GZ_00001 CAG H5 SING 17 M_3GZ_00001 CAH H6 SING 18 M_3GZ_00001 CAH H7 SING 19 M_3GZ_00001 CAI H8 SING 20 M_3GZ_00001 CAI H9 SING 21 M_3GZ_00001 CAJ H10 SING 22 M_3GZ_00001 CAJ H11 SING 23 M_3GZ_00001 CAK H12 SING 24 M_3GZ_00001 CAK H13 SING 25 M_3GZ_00001 CAE H14 SING 26 M_3GZ_00001 CAC H15 SING 27 M_3GZ_00001 CAB H16 SING 28 M_3GZ_00001 CAD H17 SING 29 M_3GZ_00001 CAF H18 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3GZ_00001 SMILES CCCCCCc1ccccc1 M_3GZ_00001 SMILES_CANONICAL CCCCCCc1ccccc1 M_3GZ_00001 InChI InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3 M_3GZ_00001 InChIKey LTEQMZWBSYACLV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3GZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3H0_00001 # _pdbx_chem_comp_model.id M_3H0_00001 _pdbx_chem_comp_model.comp_id 3H0 # _pdbx_chem_comp_model_reference.model_id M_3H0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VOCTUD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3H0_00001 experiment_temperature 213.0 M_3H0_00001 publication_doi 10.1021/cg701011r M_3H0_00001 r_factor 9.11 M_3H0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3H0_00001 CAA C 0 9.530 3.498 10.306 1 M_3H0_00001 CAG C 0 8.717 3.443 9.027 2 M_3H0_00001 CAH C 0 9.320 3.971 7.875 3 M_3H0_00001 CAI C 0 8.409 4.042 6.631 4 M_3H0_00001 CAE C 0 7.176 4.633 6.528 5 M_3H0_00001 CAC C 0 6.475 4.625 5.376 6 M_3H0_00001 CAB C 0 7.084 3.829 4.243 7 M_3H0_00001 CAD C 0 8.245 3.435 4.411 8 M_3H0_00001 CAF C 0 8.921 3.404 5.536 9 M_3H0_00001 H1 H 0 10.340 3.009 10.183 10 M_3H0_00001 H2 H 0 9.751 4.407 10.505 11 M_3H0_00001 H3 H 0 9.037 3.129 11.016 12 M_3H0_00001 H4 H 0 8.513 2.542 8.847 13 M_3H0_00001 H5 H 0 7.913 3.933 9.177 14 M_3H0_00001 H6 H 0 9.609 4.869 8.075 15 M_3H0_00001 H7 H 0 10.077 3.449 7.663 16 M_3H0_00001 H8 H 0 6.783 5.080 7.276 17 M_3H0_00001 H9 H 0 5.657 5.073 5.234 18 M_3H0_00001 H10 H 0 6.642 3.635 3.436 19 M_3H0_00001 H11 H 0 8.702 3.084 3.662 20 M_3H0_00001 H12 H 0 9.758 2.978 5.594 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3H0_00001 CAC CAB DOUB 1 M_3H0_00001 CAC CAE SING 2 M_3H0_00001 CAB CAD SING 3 M_3H0_00001 CAE CAI DOUB 4 M_3H0_00001 CAD CAF DOUB 5 M_3H0_00001 CAI CAF SING 6 M_3H0_00001 CAI CAH SING 7 M_3H0_00001 CAH CAG SING 8 M_3H0_00001 CAG CAA SING 9 M_3H0_00001 CAA H1 SING 10 M_3H0_00001 CAA H2 SING 11 M_3H0_00001 CAA H3 SING 12 M_3H0_00001 CAG H4 SING 13 M_3H0_00001 CAG H5 SING 14 M_3H0_00001 CAH H6 SING 15 M_3H0_00001 CAH H7 SING 16 M_3H0_00001 CAE H8 SING 17 M_3H0_00001 CAC H9 SING 18 M_3H0_00001 CAB H10 SING 19 M_3H0_00001 CAD H11 SING 20 M_3H0_00001 CAF H12 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3H0_00001 SMILES CCCc1ccccc1 M_3H0_00001 SMILES_CANONICAL CCCc1ccccc1 M_3H0_00001 InChI InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 M_3H0_00001 InChIKey ODLMAHJVESYWTB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3H0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3H2_00001 # _pdbx_chem_comp_model.id M_3H2_00001 _pdbx_chem_comp_model.comp_id 3H2 # _pdbx_chem_comp_model_reference.model_id M_3H2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HURNUD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3H2_00001 experiment_temperature 296.0 M_3H2_00001 publication_doi 10.1039/b210544f M_3H2_00001 r_factor 6.85 M_3H2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3H2_00001 CAA C 0 5.019 -6.634 17.016 1 M_3H2_00001 CAG C 0 6.391 -6.264 17.460 2 M_3H2_00001 CAH C 0 6.387 -5.137 18.428 3 M_3H2_00001 CAI C 0 7.689 -4.562 18.688 4 M_3H2_00001 CAJ C 0 7.767 -3.388 19.659 5 M_3H2_00001 CAK C 0 9.050 -2.647 19.674 6 M_3H2_00001 CAE C 0 10.142 -3.097 20.355 7 M_3H2_00001 CAC C 0 11.350 -2.443 20.357 8 M_3H2_00001 CAB C 0 11.453 -1.300 19.599 9 M_3H2_00001 CAD C 0 10.363 -0.859 18.917 10 M_3H2_00001 CAF C 0 9.205 -1.465 18.932 11 M_3H2_00001 H1 H 0 4.636 -5.875 16.562 12 M_3H2_00001 H2 H 0 5.066 -7.362 16.452 13 M_3H2_00001 H3 H 0 4.491 -6.816 17.787 14 M_3H2_00001 H4 H 0 6.706 -7.024 17.852 15 M_3H2_00001 H5 H 0 6.817 -6.017 16.677 16 M_3H2_00001 H6 H 0 5.995 -5.389 19.294 17 M_3H2_00001 H7 H 0 5.773 -4.386 18.132 18 M_3H2_00001 H8 H 0 8.208 -5.231 19.015 19 M_3H2_00001 H9 H 0 7.992 -4.238 17.845 20 M_3H2_00001 H10 H 0 7.086 -2.721 19.456 21 M_3H2_00001 H11 H 0 7.633 -3.679 20.547 22 M_3H2_00001 H12 H 0 10.008 -3.878 20.861 23 M_3H2_00001 H13 H 0 12.113 -2.725 20.871 24 M_3H2_00001 H14 H 0 12.277 -0.813 19.489 25 M_3H2_00001 H15 H 0 10.337 0.020 18.456 26 M_3H2_00001 H16 H 0 8.436 -1.127 18.426 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3H2_00001 CAD CAF DOUB 1 M_3H2_00001 CAD CAB SING 2 M_3H2_00001 CAF CAK SING 3 M_3H2_00001 CAI CAJ SING 4 M_3H2_00001 CAI CAH SING 5 M_3H2_00001 CAB CAC DOUB 6 M_3H2_00001 CAK CAJ SING 7 M_3H2_00001 CAK CAE DOUB 8 M_3H2_00001 CAG CAH SING 9 M_3H2_00001 CAG CAA SING 10 M_3H2_00001 CAE CAC SING 11 M_3H2_00001 CAA H1 SING 12 M_3H2_00001 CAA H2 SING 13 M_3H2_00001 CAA H3 SING 14 M_3H2_00001 CAG H4 SING 15 M_3H2_00001 CAG H5 SING 16 M_3H2_00001 CAH H6 SING 17 M_3H2_00001 CAH H7 SING 18 M_3H2_00001 CAI H8 SING 19 M_3H2_00001 CAI H9 SING 20 M_3H2_00001 CAJ H10 SING 21 M_3H2_00001 CAJ H11 SING 22 M_3H2_00001 CAE H12 SING 23 M_3H2_00001 CAC H13 SING 24 M_3H2_00001 CAB H14 SING 25 M_3H2_00001 CAD H15 SING 26 M_3H2_00001 CAF H16 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3H2_00001 SMILES CCCCCc1ccccc1 M_3H2_00001 SMILES_CANONICAL CCCCCc1ccccc1 M_3H2_00001 InChI InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3 M_3H2_00001 InChIKey PWATWSYOIIXYMA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3H2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3HB_00001 # _pdbx_chem_comp_model.id M_3HB_00001 _pdbx_chem_comp_model.comp_id 3HB # _pdbx_chem_comp_model_reference.model_id M_3HB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIDLOP02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3HB_00001 experiment_temperature 293.0 M_3HB_00001 publication_doi 10.1021/cg400712s M_3HB_00001 r_factor 3.19 M_3HB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3HB_00001 "C1'" C 0 1.783 0.854 0.087 1 M_3HB_00001 "O1'" O 0 0.728 1.420 -0.071 2 M_3HB_00001 "O2'" O 0 2.512 0.435 -0.927 3 M_3HB_00001 C1 C 0 2.383 0.569 1.417 4 M_3HB_00001 C2 C 0 1.644 0.891 2.548 5 M_3HB_00001 C3 C 0 2.182 0.674 3.795 6 M_3HB_00001 C4 C 0 3.441 0.115 3.930 7 M_3HB_00001 C5 C 0 4.173 -0.207 2.807 8 M_3HB_00001 C6 C 0 3.647 0.014 1.543 9 M_3HB_00001 O3 O 0 1.496 1.000 4.941 10 M_3HB_00001 "HO2'" H 0 2.121 0.597 -1.630 11 M_3HB_00001 H2 H 0 0.791 1.251 2.462 12 M_3HB_00001 H4 H 0 3.792 -0.044 4.777 13 M_3HB_00001 H5 H 0 5.023 -0.573 2.898 14 M_3HB_00001 H6 H 0 4.140 -0.209 0.786 15 M_3HB_00001 HO3 H 0 0.771 1.329 4.742 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3HB_00001 "C1'" "O1'" DOUB 1 M_3HB_00001 "C1'" "O2'" SING 2 M_3HB_00001 "C1'" C1 SING 3 M_3HB_00001 "O2'" "HO2'" SING 4 M_3HB_00001 C1 C2 SING 5 M_3HB_00001 C1 C6 DOUB 6 M_3HB_00001 C2 C3 DOUB 7 M_3HB_00001 C2 H2 SING 8 M_3HB_00001 C3 C4 SING 9 M_3HB_00001 C3 O3 SING 10 M_3HB_00001 C4 C5 DOUB 11 M_3HB_00001 C4 H4 SING 12 M_3HB_00001 C5 C6 SING 13 M_3HB_00001 C5 H5 SING 14 M_3HB_00001 C6 H6 SING 15 M_3HB_00001 O3 HO3 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3HB_00001 SMILES 'c1cc(cc(c1)O)C(=O)O' M_3HB_00001 SMILES_CANONICAL 'c1cc(cc(c1)O)C(=O)O' M_3HB_00001 InChI 'InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)' M_3HB_00001 InChIKey IJFXRHURBJZNAO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3HB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3HY_00001 # _pdbx_chem_comp_model.id M_3HY_00001 _pdbx_chem_comp_model.comp_id 3HY # _pdbx_chem_comp_model_reference.model_id M_3HY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FACCOB02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3HY_00001 experiment_temperature 293.0 M_3HY_00001 publication_doi 10.1039/c1ce05442b M_3HY_00001 r_factor 3.82 M_3HY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3HY_00001 C4 C 0 1.640 13.265 5.615 1 M_3HY_00001 C5 C 0 2.897 13.831 5.708 2 M_3HY_00001 C6 C 0 4.009 13.172 5.223 3 M_3HY_00001 C7 C 0 3.854 11.929 4.638 4 M_3HY_00001 C8 C 0 2.595 11.344 4.555 5 M_3HY_00001 C2 C 0 0.122 11.371 4.930 6 M_3HY_00001 O1 O 0 -0.901 12.309 4.603 7 M_3HY_00001 C3 C 0 1.482 12.011 5.037 8 M_3HY_00001 O2 O 0 4.903 11.238 4.090 9 M_3HY_00001 H1 H 0 0.899 13.724 5.939 10 M_3HY_00001 H2 H 0 2.996 14.667 6.103 11 M_3HY_00001 H3 H 0 4.852 13.559 5.289 12 M_3HY_00001 H4 H 0 2.500 10.500 4.175 13 M_3HY_00001 H5 H 0 -0.096 10.945 5.774 14 M_3HY_00001 H6 H 0 0.149 10.682 4.248 15 M_3HY_00001 H7 H 0 -0.650 12.779 3.944 16 M_3HY_00001 H8 H 0 5.678 11.660 4.267 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3HY_00001 O1 C2 SING 1 M_3HY_00001 C2 C3 SING 2 M_3HY_00001 C8 C3 DOUB 3 M_3HY_00001 C8 C7 SING 4 M_3HY_00001 C3 C4 SING 5 M_3HY_00001 O2 C7 SING 6 M_3HY_00001 C7 C6 DOUB 7 M_3HY_00001 C4 C5 DOUB 8 M_3HY_00001 C6 C5 SING 9 M_3HY_00001 C4 H1 SING 10 M_3HY_00001 C5 H2 SING 11 M_3HY_00001 C6 H3 SING 12 M_3HY_00001 C8 H4 SING 13 M_3HY_00001 C2 H5 SING 14 M_3HY_00001 C2 H6 SING 15 M_3HY_00001 O1 H7 SING 16 M_3HY_00001 O2 H8 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3HY_00001 SMILES 'c1cc(cc(c1)O)CO' M_3HY_00001 SMILES_CANONICAL 'c1cc(cc(c1)O)CO' M_3HY_00001 InChI 'InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2' M_3HY_00001 InChIKey OKVJCVWFVRATSG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3HY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3IB_00001 # _pdbx_chem_comp_model.id M_3IB_00001 _pdbx_chem_comp_model.comp_id 3IB # _pdbx_chem_comp_model_reference.model_id M_3IB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code INDBUA02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3IB_00001 experiment_temperature 295.0 M_3IB_00001 publication_doi None M_3IB_00001 r_factor 5.2 M_3IB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3IB_00001 N1 N 0 2.645 1.496 7.725 1 M_3IB_00001 C2 C 0 2.907 1.818 6.415 2 M_3IB_00001 C3 C 0 1.884 2.507 5.882 3 M_3IB_00001 C4 C 0 -0.338 3.235 6.988 4 M_3IB_00001 C5 C 0 -1.033 3.195 8.163 5 M_3IB_00001 C6 C 0 -0.501 2.573 9.268 6 M_3IB_00001 C7 C 0 0.716 1.947 9.244 7 M_3IB_00001 C8 C 0 1.418 1.991 8.052 8 M_3IB_00001 C9 C 0 0.912 2.633 6.918 9 M_3IB_00001 C10 C 0 1.757 3.069 4.508 10 M_3IB_00001 C11 C 0 2.931 2.804 3.595 11 M_3IB_00001 C12 C 0 2.696 3.432 2.248 12 M_3IB_00001 C13 C 0 3.802 3.307 1.274 13 M_3IB_00001 O1 O 0 3.538 3.879 0.124 14 M_3IB_00001 O2 O 0 4.859 2.753 1.487 15 M_3IB_00001 HN1 H 0 3.160 1.005 8.230 16 M_3IB_00001 H2 H 0 3.674 1.542 6.043 17 M_3IB_00001 H4 H 0 -0.704 3.650 6.205 18 M_3IB_00001 H5 H 0 -1.912 3.659 8.209 19 M_3IB_00001 H6 H 0 -0.916 2.505 10.116 20 M_3IB_00001 H7 H 0 1.054 1.423 9.943 21 M_3IB_00001 H101 H 0 0.971 2.716 4.169 22 M_3IB_00001 H102 H 0 1.581 4.096 4.568 23 M_3IB_00001 H111 H 0 3.050 1.836 3.523 24 M_3IB_00001 H112 H 0 3.800 3.144 4.008 25 M_3IB_00001 H121 H 0 2.516 4.379 2.338 26 M_3IB_00001 H122 H 0 1.822 3.073 1.831 27 M_3IB_00001 HO1 H 0 4.244 3.958 -0.366 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3IB_00001 N1 C2 SING 1 M_3IB_00001 N1 C8 SING 2 M_3IB_00001 N1 HN1 SING 3 M_3IB_00001 C2 C3 DOUB 4 M_3IB_00001 C2 H2 SING 5 M_3IB_00001 C3 C9 SING 6 M_3IB_00001 C3 C10 SING 7 M_3IB_00001 C4 C5 DOUB 8 M_3IB_00001 C4 C9 SING 9 M_3IB_00001 C4 H4 SING 10 M_3IB_00001 C5 C6 SING 11 M_3IB_00001 C5 H5 SING 12 M_3IB_00001 C6 C7 DOUB 13 M_3IB_00001 C6 H6 SING 14 M_3IB_00001 C7 C8 SING 15 M_3IB_00001 C7 H7 SING 16 M_3IB_00001 C8 C9 DOUB 17 M_3IB_00001 C10 C11 SING 18 M_3IB_00001 C10 H101 SING 19 M_3IB_00001 C10 H102 SING 20 M_3IB_00001 C11 C12 SING 21 M_3IB_00001 C11 H111 SING 22 M_3IB_00001 C11 H112 SING 23 M_3IB_00001 C12 C13 SING 24 M_3IB_00001 C12 H121 SING 25 M_3IB_00001 C12 H122 SING 26 M_3IB_00001 C13 O1 SING 27 M_3IB_00001 C13 O2 DOUB 28 M_3IB_00001 O1 HO1 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3IB_00001 SMILES 'c1ccc2c(c1)c(c[nH]2)CCCC(=O)O' M_3IB_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c[nH]2)CCCC(=O)O' M_3IB_00001 InChI ;InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) ; M_3IB_00001 InChIKey JTEDVYBZBROSJT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3IB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3IP_00001 # _pdbx_chem_comp_model.id M_3IP_00001 _pdbx_chem_comp_model.comp_id 3IP # _pdbx_chem_comp_model_reference.model_id M_3IP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code POFPEG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3IP_00001 experiment_temperature 293.0 M_3IP_00001 publication_doi 10.1107/S160053680802730X M_3IP_00001 r_factor 6.67 M_3IP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3IP_00001 N1 N 0 7.041 6.372 1.483 1 M_3IP_00001 C2 C 0 7.492 5.559 0.490 2 M_3IP_00001 N3 N 0 7.421 5.987 -0.769 3 M_3IP_00001 C4 C 0 7.916 5.182 -1.730 4 M_3IP_00001 C5 C 0 8.477 3.969 -1.485 5 M_3IP_00001 C6 C 0 8.536 3.506 -0.168 6 M_3IP_00001 C7 C 0 8.047 4.306 0.823 7 M_3IP_00001 O8 O 0 8.031 4.036 2.169 8 M_3IP_00001 C9 C 0 8.435 2.743 2.604 9 M_3IP_00001 C10 C 0 8.277 2.692 4.097 10 M_3IP_00001 C11 C 0 7.174 3.240 4.730 11 M_3IP_00001 C12 C 0 7.067 3.217 6.108 12 M_3IP_00001 C13 C 0 8.052 2.635 6.867 13 M_3IP_00001 C14 C 0 9.129 2.079 6.248 14 M_3IP_00001 C15 C 0 9.255 2.111 4.868 15 M_3IP_00001 H1N1 H 0 7.079 6.113 2.301 16 M_3IP_00001 H1N2 H 0 6.718 7.146 1.291 17 M_3IP_00001 H4 H 0 7.871 5.474 -2.610 18 M_3IP_00001 H5 H 0 8.816 3.457 -2.182 19 M_3IP_00001 H6 H 0 8.900 2.673 0.027 20 M_3IP_00001 H9C1 H 0 9.360 2.583 2.360 21 M_3IP_00001 H9C2 H 0 7.885 2.063 2.186 22 M_3IP_00001 H11 H 0 6.498 3.629 4.221 23 M_3IP_00001 H12 H 0 6.326 3.596 6.522 24 M_3IP_00001 H13 H 0 7.985 2.622 7.795 25 M_3IP_00001 H14 H 0 9.789 1.671 6.759 26 M_3IP_00001 H15 H 0 10.004 1.738 4.463 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3IP_00001 N1 C2 SING 1 M_3IP_00001 N1 H1N1 SING 2 M_3IP_00001 N1 H1N2 SING 3 M_3IP_00001 C2 N3 DOUB 4 M_3IP_00001 C2 C7 SING 5 M_3IP_00001 N3 C4 SING 6 M_3IP_00001 C4 C5 DOUB 7 M_3IP_00001 C4 H4 SING 8 M_3IP_00001 C5 C6 SING 9 M_3IP_00001 C5 H5 SING 10 M_3IP_00001 C6 C7 DOUB 11 M_3IP_00001 C6 H6 SING 12 M_3IP_00001 C7 O8 SING 13 M_3IP_00001 O8 C9 SING 14 M_3IP_00001 C9 C10 SING 15 M_3IP_00001 C9 H9C1 SING 16 M_3IP_00001 C9 H9C2 SING 17 M_3IP_00001 C10 C11 DOUB 18 M_3IP_00001 C10 C15 SING 19 M_3IP_00001 C11 C12 SING 20 M_3IP_00001 C11 H11 SING 21 M_3IP_00001 C12 C13 DOUB 22 M_3IP_00001 C12 H12 SING 23 M_3IP_00001 C13 C14 SING 24 M_3IP_00001 C13 H13 SING 25 M_3IP_00001 C14 C15 DOUB 26 M_3IP_00001 C14 H14 SING 27 M_3IP_00001 C15 H15 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3IP_00001 SMILES 'c1ccc(cc1)COc2cccnc2N' M_3IP_00001 SMILES_CANONICAL 'c1ccc(cc1)COc2cccnc2N' M_3IP_00001 InChI ;InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14) ; M_3IP_00001 InChIKey NMCBWICNRJLKKM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3IP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3J8_00001 # _pdbx_chem_comp_model.id M_3J8_00001 _pdbx_chem_comp_model.comp_id 3J8 # _pdbx_chem_comp_model_reference.model_id M_3J8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CEWGUH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3J8_00001 experiment_temperature 110.0 M_3J8_00001 publication_doi 10.1016/j.chembiol.2006.10.012 M_3J8_00001 r_factor 6.95 M_3J8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3J8_00001 C4 C 0 3.647 7.615 5.363 1 M_3J8_00001 C5 C 0 3.458 6.284 6.011 2 M_3J8_00001 C6 C 0 3.321 5.193 5.210 3 M_3J8_00001 C10 C 0 3.984 10.083 4.141 4 M_3J8_00001 C13 C 0 4.280 12.427 4.454 5 M_3J8_00001 C15 C 0 4.054 11.033 6.432 6 M_3J8_00001 C1 C 0 3.353 5.310 3.812 7 M_3J8_00001 C2 C 0 3.533 6.565 3.171 8 M_3J8_00001 C3 C 0 3.690 7.697 3.905 9 M_3J8_00001 N7 N 0 3.862 8.935 3.345 10 M_3J8_00001 N8 N 0 3.787 8.679 6.142 11 M_3J8_00001 C9 C 0 3.915 9.902 5.573 12 M_3J8_00001 C11 C 0 4.155 11.358 3.609 13 M_3J8_00001 C14 C 0 4.198 12.275 5.880 14 M_3J8_00001 C16 C 0 3.905 9.061 1.880 15 M_3J8_00001 O19 O 0 3.424 6.259 7.320 16 M_3J8_00001 H11 H 0 4.183 11.486 2.668 17 M_3J8_00001 H1 H 0 3.251 4.529 3.279 18 M_3J8_00001 H2 H 0 3.545 6.613 2.223 19 M_3J8_00001 H6 H 0 3.202 4.337 5.604 20 M_3J8_00001 H13 H 0 4.425 13.292 4.088 21 M_3J8_00001 H14 H 0 4.245 13.040 6.441 22 M_3J8_00001 H16 H 0 4.652 8.534 1.528 23 M_3J8_00001 H16A H 0 3.065 8.732 1.499 24 M_3J8_00001 H16B H 0 4.028 10.003 1.637 25 M_3J8_00001 H15 H 0 4.045 10.925 7.376 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3J8_00001 C4 C5 SING 1 M_3J8_00001 C4 C3 SING 2 M_3J8_00001 C4 N8 DOUB 3 M_3J8_00001 C5 C6 SING 4 M_3J8_00001 C5 O19 DOUB 5 M_3J8_00001 C6 C1 DOUB 6 M_3J8_00001 C6 H6 SING 7 M_3J8_00001 C10 N7 SING 8 M_3J8_00001 C10 C9 SING 9 M_3J8_00001 C10 C11 DOUB 10 M_3J8_00001 C13 C11 SING 11 M_3J8_00001 C13 C14 DOUB 12 M_3J8_00001 C13 H13 SING 13 M_3J8_00001 C15 C9 DOUB 14 M_3J8_00001 C15 C14 SING 15 M_3J8_00001 C15 H15 SING 16 M_3J8_00001 C1 C2 SING 17 M_3J8_00001 C1 H1 SING 18 M_3J8_00001 C2 C3 DOUB 19 M_3J8_00001 C2 H2 SING 20 M_3J8_00001 C3 N7 SING 21 M_3J8_00001 N7 C16 SING 22 M_3J8_00001 N8 C9 SING 23 M_3J8_00001 C11 H11 SING 24 M_3J8_00001 C14 H14 SING 25 M_3J8_00001 C16 H16 SING 26 M_3J8_00001 C16 H16A SING 27 M_3J8_00001 C16 H16B SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3J8_00001 SMILES 'Cn1c2ccccc2nc-3c(=O)cccc13' M_3J8_00001 SMILES_CANONICAL 'Cn1c2ccccc2nc-3c(=O)cccc13' M_3J8_00001 InChI 'InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3' M_3J8_00001 InChIKey YNCMLFHHXWETLD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3J8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3KF_00001 # _pdbx_chem_comp_model.id M_3KF_00001 _pdbx_chem_comp_model.comp_id 3KF # _pdbx_chem_comp_model_reference.model_id M_3KF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NEQGUN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3KF_00001 experiment_temperature 100.0 M_3KF_00001 publication_doi 10.1107/S1600536812048763 M_3KF_00001 r_factor 4.74 M_3KF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3KF_00001 C1 C 0 -2.209 9.727 4.693 1 M_3KF_00001 C2 C 0 -1.657 10.868 4.147 2 M_3KF_00001 C3 C 0 -0.631 10.795 3.224 3 M_3KF_00001 C4 C 0 -0.156 9.501 2.901 4 M_3KF_00001 C5 C 0 -0.715 8.346 3.492 5 M_3KF_00001 C6 C 0 -1.791 8.454 4.387 6 M_3KF_00001 C7 C 0 -0.106 7.041 3.196 7 M_3KF_00001 C8 C 0 -0.289 5.984 3.992 8 M_3KF_00001 C9 C 0 0.303 4.623 3.774 9 M_3KF_00001 O1 O 0 -2.291 11.989 4.638 10 M_3KF_00001 O2 O 0 1.525 10.441 1.531 11 M_3KF_00001 C10 C 0 0.988 4.518 2.407 12 M_3KF_00001 C11 C 0 1.731 5.797 2.055 13 M_3KF_00001 C12 C 0 0.733 6.947 1.935 14 M_3KF_00001 C13 C 0 0.986 9.399 1.978 15 M_3KF_00001 O3 O 0 2.489 5.674 0.858 16 M_3KF_00001 O4 O 0 -0.003 4.337 1.388 17 M_3KF_00001 O5 O 0 1.163 4.279 4.874 18 M_3KF_00001 O6 O 0 -0.118 11.912 2.673 19 M_3KF_00001 C C 0 -3.277 11.487 5.575 20 M_3KF_00001 N N 0 1.447 8.194 1.651 21 M_3KF_00001 O O 0 -3.215 10.061 5.546 22 M_3KF_00001 H1 H 0 -2.208 7.687 4.763 23 M_3KF_00001 H2 H 0 -0.837 6.104 4.758 24 M_3KF_00001 H3 H 0 -0.454 3.969 3.776 25 M_3KF_00001 H4 H 0 1.623 3.745 2.405 26 M_3KF_00001 H5 H 0 2.361 6.008 2.802 27 M_3KF_00001 H6 H 0 0.122 6.754 1.167 28 M_3KF_00001 H7 H 0 2.133 5.155 0.311 29 M_3KF_00001 H8 H 0 -0.206 3.512 1.359 30 M_3KF_00001 H9 H 0 1.966 4.637 4.755 31 M_3KF_00001 H10 H 0 0.578 11.538 2.130 32 M_3KF_00001 H11 H 0 -4.182 11.794 5.317 33 M_3KF_00001 H12 H 0 -3.082 11.819 6.488 34 M_3KF_00001 H13 H 0 2.143 8.117 1.082 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3KF_00001 O2 C13 DOUB 1 M_3KF_00001 O6 C3 SING 2 M_3KF_00001 O5 C9 SING 3 M_3KF_00001 C13 N SING 4 M_3KF_00001 C13 C4 SING 5 M_3KF_00001 C3 C4 DOUB 6 M_3KF_00001 C3 C2 SING 7 M_3KF_00001 N C12 SING 8 M_3KF_00001 C4 C5 SING 9 M_3KF_00001 C2 O1 SING 10 M_3KF_00001 C2 C1 DOUB 11 M_3KF_00001 C11 O3 SING 12 M_3KF_00001 C11 C12 SING 13 M_3KF_00001 C11 C10 SING 14 M_3KF_00001 O1 C SING 15 M_3KF_00001 C5 C7 SING 16 M_3KF_00001 C5 C6 DOUB 17 M_3KF_00001 C8 C7 DOUB 18 M_3KF_00001 C8 C9 SING 19 M_3KF_00001 C1 C6 SING 20 M_3KF_00001 C1 O SING 21 M_3KF_00001 C7 C12 SING 22 M_3KF_00001 C9 C10 SING 23 M_3KF_00001 C O SING 24 M_3KF_00001 C10 O4 SING 25 M_3KF_00001 C6 H1 SING 26 M_3KF_00001 C8 H2 SING 27 M_3KF_00001 C9 H3 SING 28 M_3KF_00001 C10 H4 SING 29 M_3KF_00001 C11 H5 SING 30 M_3KF_00001 C12 H6 SING 31 M_3KF_00001 O3 H7 SING 32 M_3KF_00001 O4 H8 SING 33 M_3KF_00001 O5 H9 SING 34 M_3KF_00001 O6 H10 SING 35 M_3KF_00001 C H11 SING 36 M_3KF_00001 C H12 SING 37 M_3KF_00001 N H13 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3KF_00001 SMILES 'c1c2c(c(c3c1OCO3)O)C(=O)NC4C2=CC(C(C4O)O)O' M_3KF_00001 SMILES_CANONICAL 'c1c2c(c(c3c1OCO3)O)C(=O)N[C@@H]4C2=C[C@@H]([C@H]([C@H]4O)O)O' M_3KF_00001 InChI ;InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1 ; M_3KF_00001 InChIKey LZAZURSABQIKGB-AEKGRLRDSA-N # _pdbx_chem_comp_model_audit.model_id M_3KF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3KP_00001 # _pdbx_chem_comp_model.id M_3KP_00001 _pdbx_chem_comp_model.comp_id 3KP # _pdbx_chem_comp_model_reference.model_id M_3KP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QESGOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3KP_00001 experiment_temperature 293.0 M_3KP_00001 publication_doi 10.1107/S0108768106030229 M_3KP_00001 r_factor 6.25 M_3KP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3KP_00001 CL CL 0 -2.211 3.676 7.339 1 M_3KP_00001 C1 C 0 -0.792 2.587 7.275 2 M_3KP_00001 CL1 CL 0 0.403 0.439 8.426 3 M_3KP_00001 C2 C 0 -0.534 2.125 5.856 4 M_3KP_00001 CL2 CL 0 -1.878 1.187 5.194 5 M_3KP_00001 C3 C 0 -1.039 1.478 8.270 6 M_3KP_00001 H1 H 0 -0.005 2.875 7.557 7 M_3KP_00001 H2 H 0 -0.376 2.954 5.297 8 M_3KP_00001 H2A H 0 0.232 1.579 5.759 9 M_3KP_00001 H3 H 0 -1.153 2.034 9.080 10 M_3KP_00001 H3A H 0 -1.785 0.591 8.088 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3KP_00001 CL C1 SING 1 M_3KP_00001 C1 C2 SING 2 M_3KP_00001 C1 C3 SING 3 M_3KP_00001 CL1 C3 SING 4 M_3KP_00001 C2 CL2 SING 5 M_3KP_00001 C1 H1 SING 6 M_3KP_00001 C2 H2 SING 7 M_3KP_00001 C2 H2A SING 8 M_3KP_00001 C3 H3 SING 9 M_3KP_00001 C3 H3A SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3KP_00001 SMILES 'C(C(CCl)Cl)Cl' M_3KP_00001 SMILES_CANONICAL 'C(C(CCl)Cl)Cl' M_3KP_00001 InChI 'InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2' M_3KP_00001 InChIKey CFXQEHVMCRXUSD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3KP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3KV_00001 # _pdbx_chem_comp_model.id M_3KV_00001 _pdbx_chem_comp_model.comp_id 3KV # _pdbx_chem_comp_model_reference.model_id M_3KV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VITAAC01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3KV_00001 experiment_temperature 295.0 M_3KV_00001 publication_doi 10.1107/S0567740872007253 M_3KV_00001 r_factor 5.7 M_3KV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3KV_00001 C4 C 0 -6.430 6.684 3.546 1 M_3KV_00001 C5 C 0 -5.938 5.890 2.369 2 M_3KV_00001 C6 C 0 -4.637 5.828 1.991 3 M_3KV_00001 C7 C 0 -4.296 4.959 0.864 4 M_3KV_00001 C8 C 0 -3.119 4.498 0.424 5 M_3KV_00001 C10 C 0 -1.695 3.287 -1.116 6 M_3KV_00001 C13 C 0 0.408 1.552 -3.797 7 M_3KV_00001 C15 C 0 2.454 0.859 -5.118 8 M_3KV_00001 C17 C 0 -2.639 5.791 3.540 9 M_3KV_00001 C20 C 0 -0.612 0.880 -4.661 10 M_3KV_00001 O1 O 0 3.737 1.173 -5.124 11 M_3KV_00001 O2 O 0 1.974 0.078 -5.927 12 M_3KV_00001 C14 C 0 1.725 1.538 -4.040 13 M_3KV_00001 C12 C 0 -0.049 2.282 -2.625 14 M_3KV_00001 C11 C 0 -1.320 2.503 -2.265 15 M_3KV_00001 C9 C 0 -2.943 3.622 -0.725 16 M_3KV_00001 C19 C 0 -4.169 3.155 -1.461 17 M_3KV_00001 C18 C 0 -7.059 5.163 1.647 18 M_3KV_00001 C3 C 0 -5.323 7.213 4.425 19 M_3KV_00001 C2 C 0 -4.220 7.762 3.566 20 M_3KV_00001 C1 C 0 -3.558 6.667 2.686 21 M_3KV_00001 C16 C 0 -2.718 7.451 1.662 22 M_3KV_00001 H1 H 0 -7.070 6.070 4.080 23 M_3KV_00001 H2 H 0 -7.030 7.503 3.212 24 M_3KV_00001 H5 H 0 -5.098 4.672 0.369 25 M_3KV_00001 H6 H 0 -2.295 4.740 0.855 26 M_3KV_00001 H7 H 0 -0.959 3.581 -0.563 27 M_3KV_00001 H8 H 0 -2.220 5.081 3.044 28 M_3KV_00001 H9 H 0 -1.920 6.241 3.924 29 M_3KV_00001 H10 H 0 -3.127 5.388 4.255 30 M_3KV_00001 H11 H 0 -1.096 0.136 -4.170 31 M_3KV_00001 H12 H 0 -1.313 1.569 -4.967 32 M_3KV_00001 H13 H 0 -0.197 0.307 -5.323 33 M_3KV_00001 H14 H 0 4.232 0.614 -5.841 34 M_3KV_00001 H15 H 0 2.295 2.114 -3.445 35 M_3KV_00001 H16 H 0 0.679 2.762 -2.046 36 M_3KV_00001 H18 H 0 -2.051 2.080 -2.797 37 M_3KV_00001 H20 H 0 -4.708 4.092 -1.755 38 M_3KV_00001 H21 H 0 -4.698 2.626 -0.816 39 M_3KV_00001 H22 H 0 -4.076 2.796 -2.215 40 M_3KV_00001 H23 H 0 -6.883 4.024 1.664 41 M_3KV_00001 H24 H 0 -7.864 5.252 2.098 42 M_3KV_00001 H25 H 0 -7.097 5.457 0.641 43 M_3KV_00001 H26 H 0 -4.925 6.343 5.045 44 M_3KV_00001 H27 H 0 -5.728 8.048 5.006 45 M_3KV_00001 H28 H 0 -4.731 8.560 2.895 46 M_3KV_00001 H29 H 0 -3.484 8.219 4.170 47 M_3KV_00001 H30 H 0 -2.146 8.185 2.144 48 M_3KV_00001 H31 H 0 -2.101 6.855 1.179 49 M_3KV_00001 H32 H 0 -3.332 8.014 0.978 50 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3KV_00001 C20 C13 SING 1 M_3KV_00001 O2 C15 DOUB 2 M_3KV_00001 C13 C12 SING 3 M_3KV_00001 C13 C14 DOUB 4 M_3KV_00001 C12 C11 DOUB 5 M_3KV_00001 C15 C14 SING 6 M_3KV_00001 C15 O1 SING 7 M_3KV_00001 C11 C10 SING 8 M_3KV_00001 C18 C5 SING 9 M_3KV_00001 C10 C9 DOUB 10 M_3KV_00001 C9 C8 SING 11 M_3KV_00001 C9 C19 SING 12 M_3KV_00001 C4 C5 SING 13 M_3KV_00001 C4 C3 SING 14 M_3KV_00001 C5 C6 DOUB 15 M_3KV_00001 C8 C7 DOUB 16 M_3KV_00001 C7 C6 SING 17 M_3KV_00001 C6 C1 SING 18 M_3KV_00001 C3 C2 SING 19 M_3KV_00001 C16 C1 SING 20 M_3KV_00001 C1 C2 SING 21 M_3KV_00001 C1 C17 SING 22 M_3KV_00001 C4 H1 SING 23 M_3KV_00001 C4 H2 SING 24 M_3KV_00001 C7 H5 SING 25 M_3KV_00001 C8 H6 SING 26 M_3KV_00001 C10 H7 SING 27 M_3KV_00001 C17 H8 SING 28 M_3KV_00001 C17 H9 SING 29 M_3KV_00001 C17 H10 SING 30 M_3KV_00001 C20 H11 SING 31 M_3KV_00001 C20 H12 SING 32 M_3KV_00001 C20 H13 SING 33 M_3KV_00001 O1 H14 SING 34 M_3KV_00001 C14 H15 SING 35 M_3KV_00001 C12 H16 SING 36 M_3KV_00001 C11 H18 SING 37 M_3KV_00001 C19 H20 SING 38 M_3KV_00001 C19 H21 SING 39 M_3KV_00001 C19 H22 SING 40 M_3KV_00001 C18 H23 SING 41 M_3KV_00001 C18 H24 SING 42 M_3KV_00001 C18 H25 SING 43 M_3KV_00001 C3 H26 SING 44 M_3KV_00001 C3 H27 SING 45 M_3KV_00001 C2 H28 SING 46 M_3KV_00001 C2 H29 SING 47 M_3KV_00001 C16 H30 SING 48 M_3KV_00001 C16 H31 SING 49 M_3KV_00001 C16 H32 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3KV_00001 SMILES 'CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C' M_3KV_00001 SMILES_CANONICAL 'CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C' M_3KV_00001 InChI ;InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ ; M_3KV_00001 InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-N # _pdbx_chem_comp_model_audit.model_id M_3KV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3L1_00001 # _pdbx_chem_comp_model.id M_3L1_00001 _pdbx_chem_comp_model.comp_id 3L1 # _pdbx_chem_comp_model_reference.model_id M_3L1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DOXADM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3L1_00001 experiment_temperature 295.0 M_3L1_00001 publication_doi 10.1107/S0365110X65002852 M_3L1_00001 r_factor 7.8 M_3L1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3L1_00001 N6 N 0 0.272 -2.211 -2.408 1 M_3L1_00001 C6 C 0 -0.843 -2.527 -1.755 2 M_3L1_00001 N1 N 0 -1.339 -3.761 -1.872 3 M_3L1_00001 C2 C 0 -2.434 -4.092 -1.219 4 M_3L1_00001 N3 N 0 -3.178 -3.345 -0.413 5 M_3L1_00001 C4 C 0 -2.672 -2.103 -0.306 6 M_3L1_00001 C5 C 0 -1.535 -1.605 -0.937 7 M_3L1_00001 N7 N 0 -1.339 -0.284 -0.611 8 M_3L1_00001 C8 C 0 -2.320 0.000 0.204 9 M_3L1_00001 N9 N 0 -3.178 -1.039 0.391 10 M_3L1_00001 "C1'" C 0 -4.495 -1.061 1.051 11 M_3L1_00001 "O4'" O 0 -4.677 0.165 1.725 12 M_3L1_00001 "C2'" C 0 -5.598 -1.179 0.029 13 M_3L1_00001 "C3'" C 0 -6.682 -0.291 0.584 14 M_3L1_00001 "O3'" O 0 -7.402 -1.042 1.554 15 M_3L1_00001 "C4'" C 0 -5.859 0.819 1.243 16 M_3L1_00001 "C5'" C 0 -5.539 1.963 0.316 17 M_3L1_00001 "O5'" O 0 -4.917 2.985 1.109 18 M_3L1_00001 HN6 H 0 0.679 -3.036 -2.762 19 M_3L1_00001 HN6A H 0 0.732 -1.384 -2.355 20 M_3L1_00001 H2 H 0 -2.679 -5.058 -1.388 21 M_3L1_00001 H8 H 0 -2.381 0.818 0.794 22 M_3L1_00001 "H1'" H 0 -4.640 -1.864 1.650 23 M_3L1_00001 "H2'" H 0 -5.149 -0.865 -0.818 24 M_3L1_00001 "H2'A" H 0 -5.938 -2.053 -0.192 25 M_3L1_00001 "H3'" H 0 -7.193 0.094 -0.019 26 M_3L1_00001 "HO3'" H 0 -8.030 -0.173 1.664 27 M_3L1_00001 "H4'" H 0 -6.551 1.078 2.103 28 M_3L1_00001 "H5'" H 0 -6.458 2.407 0.168 29 M_3L1_00001 "H5'A" H 0 -4.954 1.479 -0.533 30 M_3L1_00001 "HO5'" H 0 -4.401 3.823 0.458 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3L1_00001 N6 C6 SING 1 M_3L1_00001 C6 N1 DOUB 2 M_3L1_00001 C6 C5 SING 3 M_3L1_00001 N1 C2 SING 4 M_3L1_00001 C2 N3 DOUB 5 M_3L1_00001 N3 C4 SING 6 M_3L1_00001 C4 C5 DOUB 7 M_3L1_00001 C4 N9 SING 8 M_3L1_00001 C5 N7 SING 9 M_3L1_00001 N7 C8 DOUB 10 M_3L1_00001 C8 N9 SING 11 M_3L1_00001 N9 "C1'" SING 12 M_3L1_00001 "C1'" "O4'" SING 13 M_3L1_00001 "C1'" "C2'" SING 14 M_3L1_00001 "O4'" "C4'" SING 15 M_3L1_00001 "C2'" "C3'" SING 16 M_3L1_00001 "C3'" "O3'" SING 17 M_3L1_00001 "C3'" "C4'" SING 18 M_3L1_00001 "C4'" "C5'" SING 19 M_3L1_00001 "C5'" "O5'" SING 20 M_3L1_00001 N6 HN6 SING 21 M_3L1_00001 N6 HN6A SING 22 M_3L1_00001 C2 H2 SING 23 M_3L1_00001 C8 H8 SING 24 M_3L1_00001 "C1'" "H1'" SING 25 M_3L1_00001 "C2'" "H2'" SING 26 M_3L1_00001 "C2'" "H2'A" SING 27 M_3L1_00001 "C3'" "H3'" SING 28 M_3L1_00001 "O3'" "HO3'" SING 29 M_3L1_00001 "C4'" "H4'" SING 30 M_3L1_00001 "C5'" "H5'" SING 31 M_3L1_00001 "C5'" "H5'A" SING 32 M_3L1_00001 "O5'" "HO5'" SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3L1_00001 SMILES 'c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N' M_3L1_00001 SMILES_CANONICAL 'c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@@H](O3)CO)O)N' M_3L1_00001 InChI ;InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m1/s1 ; M_3L1_00001 InChIKey OLXZPDWKRNYJJZ-VQVTYTSYSA-N # _pdbx_chem_comp_model_audit.model_id M_3L1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3L2_00001 # _pdbx_chem_comp_model.id M_3L2_00001 _pdbx_chem_comp_model.comp_id 3L2 # _pdbx_chem_comp_model_reference.model_id M_3L2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GESTON # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3L2_00001 experiment_temperature 295.0 M_3L2_00001 publication_doi None M_3L2_00001 r_factor 6.7 M_3L2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3L2_00001 O O 0 3.314 -3.290 13.602 1 M_3L2_00001 C1 C 0 0.511 -3.013 13.310 2 M_3L2_00001 O6 O 0 -2.275 -2.470 11.635 3 M_3L2_00001 C23 C 0 -1.311 -1.918 12.042 4 M_3L2_00001 C24 C 0 -0.709 -2.174 13.423 5 M_3L2_00001 O7 O 0 -1.661 -2.812 14.241 6 M_3L2_00001 C C 0 0.259 -4.418 12.756 7 M_3L2_00001 O5 O 0 -0.608 -1.075 11.327 8 M_3L2_00001 C22 C 0 -1.020 -0.863 9.941 9 M_3L2_00001 C15 C 0 -0.573 0.519 9.455 10 M_3L2_00001 C20 C 0 -1.329 0.726 8.101 11 M_3L2_00001 C19 C 0 -2.792 1.047 8.297 12 M_3L2_00001 C18 C 0 -3.332 1.452 9.412 13 M_3L2_00001 C21 C 0 -4.815 1.752 9.537 14 M_3L2_00001 C17 C 0 -2.507 1.609 10.677 15 M_3L2_00001 C16 C 0 -1.003 1.628 10.413 16 M_3L2_00001 O4 O 0 -0.791 1.810 7.302 17 M_3L2_00001 C12 C 0 0.640 1.728 7.132 18 M_3L2_00001 C11 C 0 1.107 0.349 6.702 19 M_3L2_00001 C14 C 0 1.001 0.564 9.170 20 M_3L2_00001 C25 C 0 1.837 0.366 10.437 21 M_3L2_00001 C13 C 0 1.287 1.875 8.474 22 M_3L2_00001 O8 O 0 2.662 2.335 8.423 23 M_3L2_00001 C26 C 0 1.650 3.154 9.071 24 M_3L2_00001 C10 C 0 1.328 -0.439 8.011 25 M_3L2_00001 O3 O 0 2.743 -0.794 8.060 26 M_3L2_00001 C9 C 0 3.068 -1.862 8.769 27 M_3L2_00001 O2 O 0 2.271 -2.605 9.318 28 M_3L2_00001 C8 C 0 4.555 -1.962 8.894 29 M_3L2_00001 C7 C 0 5.165 -2.388 9.991 30 M_3L2_00001 C6 C 0 4.541 -2.758 11.234 31 M_3L2_00001 C5 C 0 5.218 -3.124 12.338 32 M_3L2_00001 C4 C 0 4.591 -3.482 13.598 33 M_3L2_00001 O1 O 0 5.180 -3.907 14.516 34 M_3L2_00001 C3 C 0 2.533 -3.755 14.747 35 M_3L2_00001 C2 C 0 1.244 -3.070 14.681 36 M_3L2_00001 H1 H 0 1.066 -2.581 12.655 37 M_3L2_00001 H2 H 0 -0.460 -1.336 13.819 38 M_3L2_00001 H3 H 0 -2.484 -3.104 13.796 39 M_3L2_00001 H4 H 0 -0.435 -4.848 13.260 40 M_3L2_00001 H5 H 0 -0.005 -4.361 11.835 41 M_3L2_00001 H6 H 0 1.069 -4.928 12.825 42 M_3L2_00001 H7 H 0 -1.976 -0.925 9.883 43 M_3L2_00001 H8 H 0 -0.621 -1.538 9.385 44 M_3L2_00001 H9 H 0 -1.212 -0.113 7.651 45 M_3L2_00001 H10 H 0 -3.372 0.946 7.539 46 M_3L2_00001 H11 H 0 -4.939 2.678 9.760 47 M_3L2_00001 H12 H 0 -5.193 1.204 10.229 48 M_3L2_00001 H13 H 0 -5.253 1.562 8.704 49 M_3L2_00001 H14 H 0 -2.704 0.875 11.262 50 M_3L2_00001 H15 H 0 -2.753 2.433 11.103 51 M_3L2_00001 H16 H 0 -0.766 2.475 10.029 52 M_3L2_00001 H17 H 0 -0.542 1.514 11.248 53 M_3L2_00001 H18 H 0 0.864 2.399 6.481 54 M_3L2_00001 H19 H 0 1.927 0.411 6.206 55 M_3L2_00001 H20 H 0 0.438 -0.078 6.162 56 M_3L2_00001 H21 H 0 2.756 0.572 10.249 57 M_3L2_00001 H22 H 0 1.514 0.948 11.127 58 M_3L2_00001 H23 H 0 1.766 -0.545 10.728 59 M_3L2_00001 H24 H 0 1.706 3.155 10.029 60 M_3L2_00001 H25 H 0 1.640 3.984 8.586 61 M_3L2_00001 H26 H 0 0.789 -1.231 8.076 62 M_3L2_00001 H27 H 0 5.094 -1.701 8.142 63 M_3L2_00001 H28 H 0 6.121 -2.460 9.948 64 M_3L2_00001 H29 H 0 3.582 -2.740 11.280 65 M_3L2_00001 H30 H 0 6.177 -3.154 12.288 66 M_3L2_00001 H31 H 0 2.402 -4.704 14.692 67 M_3L2_00001 H32 H 0 2.984 -3.542 15.568 68 M_3L2_00001 H33 H 0 0.656 -3.506 15.301 69 M_3L2_00001 H34 H 0 1.393 -2.164 14.961 70 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3L2_00001 C26 O8 SING 1 M_3L2_00001 C26 C13 SING 2 M_3L2_00001 O4 C12 SING 3 M_3L2_00001 O4 C20 SING 4 M_3L2_00001 O8 C13 SING 5 M_3L2_00001 C12 C13 SING 6 M_3L2_00001 C12 C11 SING 7 M_3L2_00001 C21 C18 SING 8 M_3L2_00001 C13 C14 SING 9 M_3L2_00001 C18 C19 DOUB 10 M_3L2_00001 C18 C17 SING 11 M_3L2_00001 C19 C20 SING 12 M_3L2_00001 C16 C17 SING 13 M_3L2_00001 C16 C15 SING 14 M_3L2_00001 C20 C15 SING 15 M_3L2_00001 C11 C10 SING 16 M_3L2_00001 C15 C14 SING 17 M_3L2_00001 C15 C22 SING 18 M_3L2_00001 C14 C25 SING 19 M_3L2_00001 C14 C10 SING 20 M_3L2_00001 C10 O3 SING 21 M_3L2_00001 O3 C9 SING 22 M_3L2_00001 C22 O5 SING 23 M_3L2_00001 O5 C23 SING 24 M_3L2_00001 C9 C8 SING 25 M_3L2_00001 C9 O2 DOUB 26 M_3L2_00001 C8 C7 DOUB 27 M_3L2_00001 C23 O6 DOUB 28 M_3L2_00001 C23 C24 SING 29 M_3L2_00001 C7 C6 SING 30 M_3L2_00001 C24 O7 SING 31 M_3L2_00001 C24 C1 SING 32 M_3L2_00001 C6 C5 DOUB 33 M_3L2_00001 C5 C4 SING 34 M_3L2_00001 C1 C2 SING 35 M_3L2_00001 C1 C SING 36 M_3L2_00001 C2 C3 SING 37 M_3L2_00001 O C4 SING 38 M_3L2_00001 O C3 SING 39 M_3L2_00001 C4 O1 DOUB 40 M_3L2_00001 C1 H1 SING 41 M_3L2_00001 C24 H2 SING 42 M_3L2_00001 O7 H3 SING 43 M_3L2_00001 C H4 SING 44 M_3L2_00001 C H5 SING 45 M_3L2_00001 C H6 SING 46 M_3L2_00001 C22 H7 SING 47 M_3L2_00001 C22 H8 SING 48 M_3L2_00001 C20 H9 SING 49 M_3L2_00001 C19 H10 SING 50 M_3L2_00001 C21 H11 SING 51 M_3L2_00001 C21 H12 SING 52 M_3L2_00001 C21 H13 SING 53 M_3L2_00001 C17 H14 SING 54 M_3L2_00001 C17 H15 SING 55 M_3L2_00001 C16 H16 SING 56 M_3L2_00001 C16 H17 SING 57 M_3L2_00001 C12 H18 SING 58 M_3L2_00001 C11 H19 SING 59 M_3L2_00001 C11 H20 SING 60 M_3L2_00001 C25 H21 SING 61 M_3L2_00001 C25 H22 SING 62 M_3L2_00001 C25 H23 SING 63 M_3L2_00001 C26 H24 SING 64 M_3L2_00001 C26 H25 SING 65 M_3L2_00001 C10 H26 SING 66 M_3L2_00001 C8 H27 SING 67 M_3L2_00001 C7 H28 SING 68 M_3L2_00001 C6 H29 SING 69 M_3L2_00001 C5 H30 SING 70 M_3L2_00001 C3 H31 SING 71 M_3L2_00001 C3 H32 SING 72 M_3L2_00001 C2 H33 SING 73 M_3L2_00001 C2 H34 SING 74 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3L2_00001 SMILES 'CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4' M_3L2_00001 SMILES_CANONICAL ;C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4 ; M_3L2_00001 InChI ;InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1 ; M_3L2_00001 InChIKey NLUGUZJQJYVUHS-IDXDZYHTSA-N # _pdbx_chem_comp_model_audit.model_id M_3L2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3LJ_00001 # _pdbx_chem_comp_model.id M_3LJ_00001 _pdbx_chem_comp_model.comp_id 3LJ # _pdbx_chem_comp_model_reference.model_id M_3LJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZULPUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3LJ_00001 experiment_temperature 173.0 M_3LJ_00001 publication_doi '10.1016/0008-6215(95)00157-O' M_3LJ_00001 r_factor 3.1 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3LJ_00001 O1 O 0 7.568 22.316 2.346 1 M_3LJ_00001 C1 C 0 7.654 22.160 0.960 2 M_3LJ_00001 C2 C 0 7.576 23.539 0.327 3 M_3LJ_00001 C3 C 0 6.205 24.176 0.575 4 M_3LJ_00001 C4 C 0 5.131 23.241 0.027 5 M_3LJ_00001 C5 C 0 5.267 21.891 0.732 6 M_3LJ_00001 C6 C 0 4.270 20.863 0.228 7 M_3LJ_00001 O3 O 0 6.141 25.438 -0.084 8 M_3LJ_00001 O4 O 0 3.876 23.843 0.278 9 M_3LJ_00001 O5 O 0 6.582 21.363 0.447 10 M_3LJ_00001 O6 O 0 4.581 19.643 0.939 11 M_3LJ_00001 N N 0 8.652 24.410 0.859 12 M_3LJ_00001 S S 0 3.806 18.331 0.446 13 M_3LJ_00001 O7 O 0 3.997 18.258 -0.998 14 M_3LJ_00001 O8 O 0 4.504 17.298 1.185 15 M_3LJ_00001 O9 O 0 2.417 18.504 0.822 16 M_3LJ_00001 H1 H 0 8.293 22.849 2.650 17 M_3LJ_00001 H2 H 0 8.617 21.705 0.688 18 M_3LJ_00001 H3 H 0 7.713 23.430 -0.759 19 M_3LJ_00001 H4 H 0 6.057 24.299 1.658 20 M_3LJ_00001 H5 H 0 5.289 23.102 -1.053 21 M_3LJ_00001 H6 H 0 5.134 22.031 1.815 22 M_3LJ_00001 H7 H 0 3.241 21.185 0.449 23 M_3LJ_00001 H8 H 0 4.384 20.717 -0.856 24 M_3LJ_00001 H9 H 0 5.291 25.833 0.070 25 M_3LJ_00001 H10 H 0 3.184 23.283 -0.053 26 M_3LJ_00001 H11 H 0 8.549 24.499 1.850 27 M_3LJ_00001 H12 H 0 8.590 25.314 0.435 28 M_3LJ_00001 H13 H 0 1.878 18.539 0.041 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3LJ_00001 O8 S DOUB 1 M_3LJ_00001 O7 S DOUB 2 M_3LJ_00001 S O9 SING 3 M_3LJ_00001 S O6 SING 4 M_3LJ_00001 C6 O6 SING 5 M_3LJ_00001 C6 C5 SING 6 M_3LJ_00001 C5 O5 SING 7 M_3LJ_00001 C5 C4 SING 8 M_3LJ_00001 O5 C1 SING 9 M_3LJ_00001 O4 C4 SING 10 M_3LJ_00001 C4 C3 SING 11 M_3LJ_00001 C1 O1 SING 12 M_3LJ_00001 C1 C2 SING 13 M_3LJ_00001 C3 C2 SING 14 M_3LJ_00001 C3 O3 SING 15 M_3LJ_00001 C2 N SING 16 M_3LJ_00001 O1 H1 SING 17 M_3LJ_00001 C1 H2 SING 18 M_3LJ_00001 C2 H3 SING 19 M_3LJ_00001 C3 H4 SING 20 M_3LJ_00001 C4 H5 SING 21 M_3LJ_00001 C5 H6 SING 22 M_3LJ_00001 C6 H7 SING 23 M_3LJ_00001 C6 H8 SING 24 M_3LJ_00001 O3 H9 SING 25 M_3LJ_00001 O4 H10 SING 26 M_3LJ_00001 N H11 SING 27 M_3LJ_00001 N H12 SING 28 M_3LJ_00001 O9 H13 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3LJ_00001 SMILES 'C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O' M_3LJ_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OS(=O)(=O)O' M_3LJ_00001 InChI ;InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 ; M_3LJ_00001 InChIKey MTDHILKWIRSIHB-UKFBFLRUSA-N # _pdbx_chem_comp_model_audit.model_id M_3LJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3M0_00001 # _pdbx_chem_comp_model.id M_3M0_00001 _pdbx_chem_comp_model.comp_id 3M0 # _pdbx_chem_comp_model_reference.model_id M_3M0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMEBAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3M0_00001 experiment_temperature 295.0 M_3M0_00001 publication_doi 10.1107/S0365110X63000475 M_3M0_00001 r_factor 5.6 M_3M0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3M0_00001 OAC O 0 5.321 -0.507 1.520 1 M_3M0_00001 CAH C 0 4.340 -0.979 0.938 2 M_3M0_00001 OAD O 0 4.208 -0.858 -0.369 3 M_3M0_00001 CAK C 0 3.246 -1.692 1.601 4 M_3M0_00001 CAG C 0 2.150 -2.124 0.830 5 M_3M0_00001 CAE C 0 1.093 -2.783 1.403 6 M_3M0_00001 CAF C 0 1.118 -3.030 2.776 7 M_3M0_00001 CAI C 0 2.163 -2.624 3.579 8 M_3M0_00001 CAA C 0 2.154 -2.898 5.057 9 M_3M0_00001 CAJ C 0 3.262 -1.942 2.993 10 M_3M0_00001 NAB N 0 4.305 -1.567 3.792 11 M_3M0_00001 H1 H 0 4.952 -0.408 -0.695 12 M_3M0_00001 H2 H 0 2.173 -1.961 -0.142 13 M_3M0_00001 H3 H 0 0.349 -3.078 0.805 14 M_3M0_00001 H4 H 0 0.295 -3.522 3.205 15 M_3M0_00001 H5 H 0 2.146 -2.103 5.605 16 M_3M0_00001 H6 H 0 1.383 -3.441 5.320 17 M_3M0_00001 H7 H 0 2.956 -3.466 5.320 18 M_3M0_00001 H8 H 0 4.187 -1.690 4.689 19 M_3M0_00001 H9 H 0 4.950 -1.072 3.458 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3M0_00001 CAA CAI SING 1 M_3M0_00001 CAF CAI DOUB 2 M_3M0_00001 CAF CAE SING 3 M_3M0_00001 CAI CAJ SING 4 M_3M0_00001 CAE CAG DOUB 5 M_3M0_00001 CAJ NAB SING 6 M_3M0_00001 CAJ CAK DOUB 7 M_3M0_00001 CAG CAK SING 8 M_3M0_00001 CAK CAH SING 9 M_3M0_00001 CAH OAC DOUB 10 M_3M0_00001 CAH OAD SING 11 M_3M0_00001 OAD H1 SING 12 M_3M0_00001 CAG H2 SING 13 M_3M0_00001 CAE H3 SING 14 M_3M0_00001 CAF H4 SING 15 M_3M0_00001 CAA H5 SING 16 M_3M0_00001 CAA H6 SING 17 M_3M0_00001 CAA H7 SING 18 M_3M0_00001 NAB H8 SING 19 M_3M0_00001 NAB H9 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3M0_00001 SMILES 'Cc1cccc(c1N)C(=O)O' M_3M0_00001 SMILES_CANONICAL 'Cc1cccc(c1N)C(=O)O' M_3M0_00001 InChI 'InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)' M_3M0_00001 InChIKey WNAJXPYVTFYEST-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3M0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3ML_00001 # _pdbx_chem_comp_model.id M_3ML_00001 _pdbx_chem_comp_model.comp_id 3ML # _pdbx_chem_comp_model_reference.model_id M_3ML_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEMUAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3ML_00001 experiment_temperature 295.0 M_3ML_00001 publication_doi None M_3ML_00001 r_factor 20.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3ML_00001 CAA C 0 -3.703 -1.424 1.314 1 M_3ML_00001 CAI C 0 -2.403 -0.725 1.679 2 M_3ML_00001 CAE C 0 -2.199 0.327 2.494 3 M_3ML_00001 CAJ C 0 -0.724 0.622 2.470 4 M_3ML_00001 OAC O 0 -0.151 1.508 3.020 5 M_3ML_00001 OAG O 0 -0.125 -0.279 1.665 6 M_3ML_00001 CAK C 0 -1.109 -1.208 1.060 7 M_3ML_00001 CAF C 0 -0.770 -2.624 1.622 8 M_3ML_00001 CAH C 0 0.527 -3.129 0.942 9 M_3ML_00001 OAD O 0 0.982 -2.738 -0.057 10 M_3ML_00001 OAB O 0 1.042 -4.108 1.719 11 M_3ML_00001 HAA H 0 -4.384 -0.706 0.835 12 M_3ML_00001 HAAA H 0 -4.172 -1.824 2.225 13 M_3ML_00001 HAAB H 0 -3.492 -2.250 0.618 14 M_3ML_00001 HAE H 0 -2.951 0.858 3.059 15 M_3ML_00001 HAK H 0 -1.120 -1.185 -0.040 16 M_3ML_00001 HAF H 0 -0.618 -2.563 2.710 17 M_3ML_00001 HAFA H 0 -1.596 -3.316 1.405 18 M_3ML_00001 HOAB H 0 1.842 -4.437 1.326 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3ML_00001 CAA CAI SING 1 M_3ML_00001 CAA HAA SING 2 M_3ML_00001 CAA HAAA SING 3 M_3ML_00001 CAA HAAB SING 4 M_3ML_00001 CAI CAK SING 5 M_3ML_00001 CAI CAE DOUB 6 M_3ML_00001 CAE CAJ SING 7 M_3ML_00001 CAE HAE SING 8 M_3ML_00001 OAG CAJ SING 9 M_3ML_00001 CAJ OAC DOUB 10 M_3ML_00001 CAK OAG SING 11 M_3ML_00001 CAF CAK SING 12 M_3ML_00001 CAK HAK SING 13 M_3ML_00001 CAF CAH SING 14 M_3ML_00001 CAF HAF SING 15 M_3ML_00001 CAF HAFA SING 16 M_3ML_00001 OAD CAH DOUB 17 M_3ML_00001 CAH OAB SING 18 M_3ML_00001 OAB HOAB SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3ML_00001 SMILES 'CC1=CC(=O)OC1CC(=O)O' M_3ML_00001 SMILES_CANONICAL 'CC1=CC(=O)O[C@H]1CC(=O)O' M_3ML_00001 InChI 'InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/t5-/m0/s1' M_3ML_00001 InChIKey GXEVIPDDAUJTCF-YFKPBYRVSA-N # _pdbx_chem_comp_model_audit.model_id M_3ML_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3MP_00001 # _pdbx_chem_comp_model.id M_3MP_00001 _pdbx_chem_comp_model.comp_id 3MP # _pdbx_chem_comp_model_reference.model_id M_3MP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YIQBUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3MP_00001 experiment_temperature 150.0 M_3MP_00001 publication_doi 10.1016/j.tet.2013.07.094 M_3MP_00001 r_factor 3.1 M_3MP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3MP_00001 CB C 0 5.139 4.876 -4.576 1 M_3MP_00001 CG C 0 3.783 4.252 -4.450 2 M_3MP_00001 CD1 C 0 3.240 3.448 -5.437 3 M_3MP_00001 CD2 C 0 3.017 4.431 -3.315 4 M_3MP_00001 CE1 C 0 2.017 2.855 -5.244 5 M_3MP_00001 CZ C 0 1.350 3.084 -4.059 6 M_3MP_00001 NE2 N 0 1.827 3.872 -3.107 7 M_3MP_00001 HB1 H 0 5.813 4.172 -4.678 8 M_3MP_00001 HB2 H 0 5.333 5.401 -3.772 9 M_3MP_00001 HB3 H 0 5.156 5.462 -5.361 10 M_3MP_00001 HD1 H 0 3.714 3.306 -6.248 11 M_3MP_00001 HD2 H 0 3.365 4.994 -2.633 12 M_3MP_00001 HE1 H 0 1.637 2.298 -5.913 13 M_3MP_00001 HZ H 0 0.512 2.659 -3.920 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3MP_00001 CB CG SING 1 M_3MP_00001 CB HB1 SING 2 M_3MP_00001 CB HB2 SING 3 M_3MP_00001 CB HB3 SING 4 M_3MP_00001 CG CD1 DOUB 5 M_3MP_00001 CG CD2 SING 6 M_3MP_00001 CD1 CE1 SING 7 M_3MP_00001 CD1 HD1 SING 8 M_3MP_00001 CD2 NE2 DOUB 9 M_3MP_00001 CD2 HD2 SING 10 M_3MP_00001 CE1 CZ DOUB 11 M_3MP_00001 CE1 HE1 SING 12 M_3MP_00001 CZ NE2 SING 13 M_3MP_00001 CZ HZ SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3MP_00001 SMILES Cc1cccnc1 M_3MP_00001 SMILES_CANONICAL Cc1cccnc1 M_3MP_00001 InChI InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3 M_3MP_00001 InChIKey ITQTTZVARXURQS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3MP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3NF_00001 # _pdbx_chem_comp_model.id M_3NF_00001 _pdbx_chem_comp_model.comp_id 3NF # _pdbx_chem_comp_model_reference.model_id M_3NF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACTYSN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3NF_00001 experiment_temperature 138.0 M_3NF_00001 publication_doi 10.1107/S0567740881005220 M_3NF_00001 r_factor 3.0 M_3NF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3NF_00001 O1 O 0 2.321 10.458 1.767 1 M_3NF_00001 C2 C 0 1.178 9.933 1.812 2 M_3NF_00001 C3 C 0 -0.012 10.613 1.217 3 M_3NF_00001 N4 N 0 1.000 8.739 2.367 4 M_3NF_00001 C5 C 0 2.135 7.911 2.758 5 M_3NF_00001 C6 C 0 3.085 7.655 1.587 6 M_3NF_00001 O7 O 0 4.260 7.417 1.754 7 M_3NF_00001 OXT O 0 2.481 7.668 0.415 8 M_3NF_00001 C9 C 0 1.640 6.558 3.291 9 M_3NF_00001 C10 C 0 0.972 6.650 4.655 10 M_3NF_00001 C11 C 0 1.667 7.181 5.738 11 M_3NF_00001 C12 C 0 1.110 7.182 7.015 12 M_3NF_00001 C13 C 0 -0.160 6.656 7.218 13 M_3NF_00001 C14 C 0 -0.870 6.118 6.146 14 M_3NF_00001 C15 C 0 -0.304 6.125 4.870 15 M_3NF_00001 O16 O 0 -0.752 6.651 8.452 16 M_3NF_00001 H3 H 0 -0.160 11.441 1.678 17 M_3NF_00001 H3A H 0 -0.846 10.044 1.250 18 M_3NF_00001 H3B H 0 0.170 10.828 0.282 19 M_3NF_00001 H2 H 0 0.180 8.359 2.328 20 M_3NF_00001 H5 H 0 2.649 8.381 3.406 21 M_3NF_00001 HXT H 0 2.993 7.465 -0.221 22 M_3NF_00001 H9 H 0 2.466 6.002 3.344 23 M_3NF_00001 H9A H 0 1.049 6.164 2.646 24 M_3NF_00001 H11 H 0 2.537 7.539 5.623 25 M_3NF_00001 H12 H 0 1.647 7.502 7.755 26 M_3NF_00001 H14 H 0 -1.776 5.713 6.309 27 M_3NF_00001 H15 H 0 -0.775 5.691 4.128 28 M_3NF_00001 HO16 H 0 -0.158 6.778 9.078 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3NF_00001 C2 O1 DOUB 1 M_3NF_00001 C3 C2 SING 2 M_3NF_00001 N4 C2 SING 3 M_3NF_00001 C3 H3 SING 4 M_3NF_00001 C3 H3A SING 5 M_3NF_00001 C3 H3B SING 6 M_3NF_00001 N4 C5 SING 7 M_3NF_00001 N4 H2 SING 8 M_3NF_00001 C9 C5 SING 9 M_3NF_00001 C5 C6 SING 10 M_3NF_00001 C5 H5 SING 11 M_3NF_00001 O7 C6 DOUB 12 M_3NF_00001 C6 OXT SING 13 M_3NF_00001 OXT HXT SING 14 M_3NF_00001 C9 C10 SING 15 M_3NF_00001 C9 H9 SING 16 M_3NF_00001 C9 H9A SING 17 M_3NF_00001 C10 C15 DOUB 18 M_3NF_00001 C10 C11 SING 19 M_3NF_00001 C11 C12 DOUB 20 M_3NF_00001 C11 H11 SING 21 M_3NF_00001 C12 C13 SING 22 M_3NF_00001 C12 H12 SING 23 M_3NF_00001 C14 C13 DOUB 24 M_3NF_00001 C13 O16 SING 25 M_3NF_00001 C15 C14 SING 26 M_3NF_00001 C14 H14 SING 27 M_3NF_00001 C15 H15 SING 28 M_3NF_00001 O16 HO16 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3NF_00001 SMILES 'CC(=O)NC(Cc1ccc(cc1)O)C(=O)O' M_3NF_00001 SMILES_CANONICAL 'CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O' M_3NF_00001 InChI ;InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 ; M_3NF_00001 InChIKey CAHKINHBCWCHCF-JTQLQIEISA-N # _pdbx_chem_comp_model_audit.model_id M_3NF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3OC_00001 # _pdbx_chem_comp_model.id M_3OC_00001 _pdbx_chem_comp_model.comp_id 3OC # _pdbx_chem_comp_model_reference.model_id M_3OC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UFEBIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3OC_00001 experiment_temperature 296.0 M_3OC_00001 publication_doi 10.1107/S0108270101020595 M_3OC_00001 r_factor 4.9 M_3OC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3OC_00001 CAF C 0 -3.259 5.916 7.564 1 M_3OC_00001 CAD C 0 -3.964 5.673 8.898 2 M_3OC_00001 CAE C 0 -5.212 6.542 9.041 3 M_3OC_00001 CAH C 0 -4.961 7.985 8.715 4 M_3OC_00001 OAA O 0 -5.424 8.903 9.366 5 M_3OC_00001 CAG C 0 -4.136 8.263 7.483 6 M_3OC_00001 CAJ C 0 -2.888 7.394 7.404 7 M_3OC_00001 CAI C 0 -2.156 7.616 6.096 8 M_3OC_00001 OAC O 0 -2.628 8.097 5.114 9 M_3OC_00001 OAB O 0 -0.907 7.181 6.154 10 M_3OC_00001 HAF H 0 -2.455 5.374 7.519 11 M_3OC_00001 HAFA H 0 -3.842 5.648 6.835 12 M_3OC_00001 HAD H 0 -3.352 5.869 9.625 13 M_3OC_00001 HADA H 0 -4.215 4.738 8.963 14 M_3OC_00001 HAE H 0 -5.541 6.476 9.951 15 M_3OC_00001 HAEA H 0 -5.904 6.201 8.451 16 M_3OC_00001 HAG H 0 -3.872 9.197 7.483 17 M_3OC_00001 HAGA H 0 -4.680 8.108 6.695 18 M_3OC_00001 HAJ H 0 -2.290 7.644 8.139 19 M_3OC_00001 HOAB H 0 -0.538 7.314 5.433 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3OC_00001 CAF CAD SING 1 M_3OC_00001 CAF CAJ SING 2 M_3OC_00001 CAD CAE SING 3 M_3OC_00001 CAE CAH SING 4 M_3OC_00001 CAH OAA DOUB 5 M_3OC_00001 CAH CAG SING 6 M_3OC_00001 CAG CAJ SING 7 M_3OC_00001 CAJ CAI SING 8 M_3OC_00001 CAI OAC DOUB 9 M_3OC_00001 CAI OAB SING 10 M_3OC_00001 CAF HAF SING 11 M_3OC_00001 CAF HAFA SING 12 M_3OC_00001 CAD HAD SING 13 M_3OC_00001 CAD HADA SING 14 M_3OC_00001 CAE HAE SING 15 M_3OC_00001 CAE HAEA SING 16 M_3OC_00001 CAG HAG SING 17 M_3OC_00001 CAG HAGA SING 18 M_3OC_00001 CAJ HAJ SING 19 M_3OC_00001 OAB HOAB SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3OC_00001 SMILES 'C1CC(CC(=O)C1)C(=O)O' M_3OC_00001 SMILES_CANONICAL 'C1C[C@H](CC(=O)C1)C(=O)O' M_3OC_00001 InChI 'InChI=1S/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10)/t5-/m1/s1' M_3OC_00001 InChIKey WATQNARHYZXAGY-RXMQYKEDSA-N # _pdbx_chem_comp_model_audit.model_id M_3OC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3P8_00001 # _pdbx_chem_comp_model.id M_3P8_00001 _pdbx_chem_comp_model.comp_id 3P8 # _pdbx_chem_comp_model_reference.model_id M_3P8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IWEROR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3P8_00001 experiment_temperature 293.0 M_3P8_00001 publication_doi 10.1524/zkri.218.9.626.20682 M_3P8_00001 r_factor 1.4 M_3P8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3P8_00001 C1 C 0 3.715 1.572 10.811 1 M_3P8_00001 N1 N 1 3.893 0.559 11.857 2 M_3P8_00001 H1 H 0 4.019 2.479 11.117 3 M_3P8_00001 H2 H 0 4.147 1.388 10.153 4 M_3P8_00001 H3 H 0 2.729 1.841 10.526 5 M_3P8_00001 H4 H 0 3.674 -0.198 11.505 6 M_3P8_00001 H5 H 0 3.310 0.651 12.547 7 M_3P8_00001 H6 H 0 4.660 0.708 12.174 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3P8_00001 C1 N1 SING 1 M_3P8_00001 C1 H1 SING 2 M_3P8_00001 C1 H2 SING 3 M_3P8_00001 C1 H3 SING 4 M_3P8_00001 N1 H4 SING 5 M_3P8_00001 N1 H5 SING 6 M_3P8_00001 N1 H6 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3P8_00001 SMILES 'C[NH3+]' M_3P8_00001 SMILES_CANONICAL 'C[NH3+]' M_3P8_00001 InChI InChI=1S/CH5N/c1-2/h2H2,1H3/p+1 M_3P8_00001 InChIKey BAVYZALUXZFZLV-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_3P8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3QZ_00001 # _pdbx_chem_comp_model.id M_3QZ_00001 _pdbx_chem_comp_model.comp_id 3QZ # _pdbx_chem_comp_model_reference.model_id M_3QZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HPRGDO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3QZ_00001 experiment_temperature 295.0 M_3QZ_00001 publication_doi None M_3QZ_00001 r_factor 4.9 M_3QZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3QZ_00001 CAA C 0 2.558 -1.657 -0.775 1 M_3QZ_00001 CAB C 0 0.909 -8.847 2.008 2 M_3QZ_00001 CAC C 0 0.679 -4.128 1.341 3 M_3QZ_00001 OAD O 0 1.084 -1.065 0.960 4 M_3QZ_00001 OAE O 0 4.614 -11.988 3.201 5 M_3QZ_00001 OAF O 0 4.119 -2.741 1.333 6 M_3QZ_00001 CAG C 0 3.550 -10.044 3.898 7 M_3QZ_00001 CAH C 0 2.290 -8.097 4.730 8 M_3QZ_00001 CAI C 0 3.366 -10.849 1.533 9 M_3QZ_00001 CAJ C 0 2.611 -6.632 4.511 10 M_3QZ_00001 CAK C 0 2.432 -6.519 0.629 11 M_3QZ_00001 CAL C 0 2.220 -3.624 3.857 12 M_3QZ_00001 CAM C 0 3.257 -9.366 1.184 13 M_3QZ_00001 CAN C 0 2.835 -5.041 0.420 14 M_3QZ_00001 CAO C 0 2.475 -2.312 3.092 15 M_3QZ_00001 CAP C 0 2.039 -1.727 0.622 16 M_3QZ_00001 CAQ C 0 3.920 -11.030 2.893 17 M_3QZ_00001 CAR C 0 2.797 -8.967 3.617 18 M_3QZ_00001 CAS C 0 2.170 -6.149 3.124 19 M_3QZ_00001 CAT C 0 2.756 -7.050 2.027 20 M_3QZ_00001 CAU C 0 2.629 -4.715 2.877 21 M_3QZ_00001 CAV C 0 2.415 -8.561 2.207 22 M_3QZ_00001 CAW C 0 2.202 -4.156 1.501 23 M_3QZ_00001 CAX C 0 2.731 -2.692 1.614 24 M_3QZ_00001 HAA H 0 2.989 -2.471 -0.949 25 M_3QZ_00001 HAAA H 0 3.444 -1.063 -0.876 26 M_3QZ_00001 HAAB H 0 2.103 -1.091 -1.295 27 M_3QZ_00001 HAB H 0 0.753 -9.744 2.192 28 M_3QZ_00001 HABA H 0 0.669 -8.575 1.203 29 M_3QZ_00001 HABB H 0 0.364 -8.251 2.589 30 M_3QZ_00001 HAC H 0 0.315 -4.961 1.374 31 M_3QZ_00001 HACA H 0 0.262 -3.581 2.013 32 M_3QZ_00001 HACB H 0 0.413 -3.748 0.362 33 M_3QZ_00001 HOAF H 0 4.522 -1.948 1.351 34 M_3QZ_00001 HAG H 0 3.784 -10.251 4.809 35 M_3QZ_00001 HAH H 0 2.560 -8.458 5.493 36 M_3QZ_00001 HAHA H 0 1.291 -8.280 4.756 37 M_3QZ_00001 HAI H 0 3.858 -11.370 0.879 38 M_3QZ_00001 HAIA H 0 2.390 -11.225 1.594 39 M_3QZ_00001 HAJ H 0 3.647 -6.496 4.507 40 M_3QZ_00001 HAJA H 0 1.972 -6.102 5.231 41 M_3QZ_00001 HAK H 0 2.925 -6.982 -0.097 42 M_3QZ_00001 HAKA H 0 1.398 -6.632 0.479 43 M_3QZ_00001 HAL H 0 2.725 -3.631 4.690 44 M_3QZ_00001 HALA H 0 1.298 -3.720 4.126 45 M_3QZ_00001 HAM H 0 4.153 -9.014 1.196 46 M_3QZ_00001 HAMA H 0 2.881 -9.267 0.419 47 M_3QZ_00001 HAN H 0 2.400 -4.694 -0.562 48 M_3QZ_00001 HANA H 0 3.876 -4.956 0.437 49 M_3QZ_00001 HAO H 0 3.342 -1.671 3.472 50 M_3QZ_00001 HAOA H 0 1.661 -1.737 3.216 51 M_3QZ_00001 HAS H 0 1.175 -6.205 3.122 52 M_3QZ_00001 HAT H 0 3.745 -7.008 2.125 53 M_3QZ_00001 HAU H 0 3.625 -4.740 2.861 54 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3QZ_00001 CAP CAA SING 1 M_3QZ_00001 CAA HAA SING 2 M_3QZ_00001 CAA HAAA SING 3 M_3QZ_00001 CAA HAAB SING 4 M_3QZ_00001 CAB CAV SING 5 M_3QZ_00001 CAB HAB SING 6 M_3QZ_00001 CAB HABA SING 7 M_3QZ_00001 CAB HABB SING 8 M_3QZ_00001 CAC CAW SING 9 M_3QZ_00001 CAC HAC SING 10 M_3QZ_00001 CAC HACA SING 11 M_3QZ_00001 CAC HACB SING 12 M_3QZ_00001 OAD CAP DOUB 13 M_3QZ_00001 CAQ OAE DOUB 14 M_3QZ_00001 CAX OAF SING 15 M_3QZ_00001 OAF HOAF SING 16 M_3QZ_00001 CAQ CAG SING 17 M_3QZ_00001 CAG CAR DOUB 18 M_3QZ_00001 CAG HAG SING 19 M_3QZ_00001 CAR CAH SING 20 M_3QZ_00001 CAH CAJ SING 21 M_3QZ_00001 CAH HAH SING 22 M_3QZ_00001 CAH HAHA SING 23 M_3QZ_00001 CAI CAM SING 24 M_3QZ_00001 CAI CAQ SING 25 M_3QZ_00001 CAI HAI SING 26 M_3QZ_00001 CAI HAIA SING 27 M_3QZ_00001 CAS CAJ SING 28 M_3QZ_00001 CAJ HAJ SING 29 M_3QZ_00001 CAJ HAJA SING 30 M_3QZ_00001 CAK CAT SING 31 M_3QZ_00001 CAK CAN SING 32 M_3QZ_00001 CAK HAK SING 33 M_3QZ_00001 CAK HAKA SING 34 M_3QZ_00001 CAU CAL SING 35 M_3QZ_00001 CAL CAO SING 36 M_3QZ_00001 CAL HAL SING 37 M_3QZ_00001 CAL HALA SING 38 M_3QZ_00001 CAM CAV SING 39 M_3QZ_00001 CAM HAM SING 40 M_3QZ_00001 CAM HAMA SING 41 M_3QZ_00001 CAN CAW SING 42 M_3QZ_00001 CAN HAN SING 43 M_3QZ_00001 CAN HANA SING 44 M_3QZ_00001 CAX CAO SING 45 M_3QZ_00001 CAO HAO SING 46 M_3QZ_00001 CAO HAOA SING 47 M_3QZ_00001 CAP CAX SING 48 M_3QZ_00001 CAV CAR SING 49 M_3QZ_00001 CAT CAS SING 50 M_3QZ_00001 CAS CAU SING 51 M_3QZ_00001 CAS HAS SING 52 M_3QZ_00001 CAV CAT SING 53 M_3QZ_00001 CAT HAT SING 54 M_3QZ_00001 CAW CAU SING 55 M_3QZ_00001 CAU HAU SING 56 M_3QZ_00001 CAW CAX SING 57 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3QZ_00001 SMILES 'CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O' M_3QZ_00001 SMILES_CANONICAL 'CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O' M_3QZ_00001 InChI ;InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 ; M_3QZ_00001 InChIKey DBPWSSGDRRHUNT-CEGNMAFCSA-N # _pdbx_chem_comp_model_audit.model_id M_3QZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3SM_00001 # _pdbx_chem_comp_model.id M_3SM_00001 _pdbx_chem_comp_model.comp_id 3SM # _pdbx_chem_comp_model_reference.model_id M_3SM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SAMPUT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3SM_00001 experiment_temperature 298.0 M_3SM_00001 publication_doi 10.1016/j.bmcl.2011.09.111 M_3SM_00001 r_factor 6.8 M_3SM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3SM_00001 C13 C 0 2.691 7.527 4.339 1 M_3SM_00001 C17 C 0 3.699 7.076 3.326 2 M_3SM_00001 C16 C 0 0.814 8.235 6.200 3 M_3SM_00001 C15 C 0 1.297 9.185 5.330 4 M_3SM_00001 C19 C 0 5.094 5.104 2.954 5 M_3SM_00001 C21 C 0 5.336 3.693 3.398 6 M_3SM_00001 C23 C 0 4.537 1.961 4.777 7 M_3SM_00001 C11 C 0 1.311 6.928 6.111 8 M_3SM_00001 C27 C 0 1.902 -0.179 8.384 9 M_3SM_00001 N1 N 0 -1.842 4.018 10.312 10 M_3SM_00001 C2 C 0 -2.052 2.879 11.014 11 M_3SM_00001 N3 N 0 -1.296 1.866 10.645 12 M_3SM_00001 C4 C 0 -0.516 2.402 9.625 13 M_3SM_00001 C5 C 0 -0.845 3.732 9.410 14 M_3SM_00001 C6 C 0 -0.172 4.493 8.436 15 M_3SM_00001 C7 C 0 0.834 3.768 7.786 16 M_3SM_00001 N8 N 0 1.443 4.610 6.903 17 M_3SM_00001 C9 C 0 0.861 5.857 6.977 18 M_3SM_00001 C10 C 0 -0.150 5.810 7.918 19 M_3SM_00001 N12 N 0 2.238 6.591 5.199 20 M_3SM_00001 C14 C 0 2.235 8.833 4.386 21 M_3SM_00001 N18 N 0 4.065 5.713 3.544 22 M_3SM_00001 O20 O 0 5.807 5.662 2.114 23 M_3SM_00001 O22 O 0 4.304 3.233 4.229 24 M_3SM_00001 N24 N 0 1.196 2.465 7.945 25 M_3SM_00001 C25 C 0 0.513 1.773 8.849 26 M_3SM_00001 N26 N 0 0.796 0.468 9.049 27 M_3SM_00001 C28 C 0 -2.465 5.322 10.501 28 M_3SM_00001 H35 H 0 4.481 7.628 3.391 29 M_3SM_00001 H36 H 0 3.319 7.162 2.448 30 M_3SM_00001 H34 H 0 0.150 8.445 6.860 31 M_3SM_00001 H33 H 0 0.968 10.084 5.400 32 M_3SM_00001 H38 H 0 6.159 3.672 3.892 33 M_3SM_00001 H39 H 0 5.412 3.132 2.624 34 M_3SM_00001 H41 H 0 4.657 1.292 4.098 35 M_3SM_00001 H40 H 0 5.312 1.985 5.342 36 M_3SM_00001 H42 H 0 3.764 1.747 5.303 37 M_3SM_00001 H45 H 0 1.956 -1.104 8.636 38 M_3SM_00001 H44 H 0 2.718 0.266 8.622 39 M_3SM_00001 H46 H 0 1.767 -0.114 7.435 40 M_3SM_00001 H29 H 0 -2.695 2.749 11.716 41 M_3SM_00001 H30 H 0 2.165 4.463 6.288 42 M_3SM_00001 H31 H 0 -0.664 6.602 8.092 43 M_3SM_00001 H32 H 0 2.580 9.477 3.764 44 M_3SM_00001 H37 H 0 3.557 5.177 4.158 45 M_3SM_00001 H43 H 0 0.254 -0.049 9.649 46 M_3SM_00001 H48 H 0 -2.104 5.949 9.870 47 M_3SM_00001 H47 H 0 -2.295 5.631 11.393 48 M_3SM_00001 H49 H 0 -3.412 5.242 10.366 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3SM_00001 O20 C19 DOUB 1 M_3SM_00001 O22 C21 SING 2 M_3SM_00001 O22 C23 SING 3 M_3SM_00001 C21 C19 SING 4 M_3SM_00001 C19 N18 SING 5 M_3SM_00001 C27 N26 SING 6 M_3SM_00001 N18 C17 SING 7 M_3SM_00001 C17 C13 SING 8 M_3SM_00001 N26 C25 SING 9 M_3SM_00001 N24 C25 DOUB 10 M_3SM_00001 N24 C7 SING 11 M_3SM_00001 C25 C4 SING 12 M_3SM_00001 C13 N12 DOUB 13 M_3SM_00001 C13 C14 SING 14 M_3SM_00001 N12 C11 SING 15 M_3SM_00001 N8 C7 SING 16 M_3SM_00001 N8 C9 SING 17 M_3SM_00001 C7 C6 DOUB 18 M_3SM_00001 C4 N3 SING 19 M_3SM_00001 C4 C5 DOUB 20 M_3SM_00001 C14 C15 DOUB 21 M_3SM_00001 C9 C11 SING 22 M_3SM_00001 C9 C10 DOUB 23 M_3SM_00001 C11 C16 DOUB 24 M_3SM_00001 N3 C2 DOUB 25 M_3SM_00001 C6 C5 SING 26 M_3SM_00001 C6 C10 SING 27 M_3SM_00001 C5 N1 SING 28 M_3SM_00001 C15 C16 SING 29 M_3SM_00001 C2 N1 SING 30 M_3SM_00001 N1 C28 SING 31 M_3SM_00001 C17 H35 SING 32 M_3SM_00001 C17 H36 SING 33 M_3SM_00001 C16 H34 SING 34 M_3SM_00001 C15 H33 SING 35 M_3SM_00001 C21 H38 SING 36 M_3SM_00001 C21 H39 SING 37 M_3SM_00001 C23 H41 SING 38 M_3SM_00001 C23 H40 SING 39 M_3SM_00001 C23 H42 SING 40 M_3SM_00001 C27 H45 SING 41 M_3SM_00001 C27 H44 SING 42 M_3SM_00001 C27 H46 SING 43 M_3SM_00001 C2 H29 SING 44 M_3SM_00001 N8 H30 SING 45 M_3SM_00001 C10 H31 SING 46 M_3SM_00001 C14 H32 SING 47 M_3SM_00001 N18 H37 SING 48 M_3SM_00001 N26 H43 SING 49 M_3SM_00001 C28 H48 SING 50 M_3SM_00001 C28 H47 SING 51 M_3SM_00001 C28 H49 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3SM_00001 SMILES 'CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C' M_3SM_00001 SMILES_CANONICAL 'CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C' M_3SM_00001 InChI ;InChI=1S/C19H21N7O2/c1-20-19-16-17(26(2)10-22-16)12-7-14(24-18(12)25-19)13-6-4-5-11(23-13)8-21-15(27)9-28-3/h4-7,10H,8-9H2,1-3H3,(H,21,27)(H2,20,24,25) ; M_3SM_00001 InChIKey ULTCRVJUAZCGPP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3SM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3SY_00001 # _pdbx_chem_comp_model.id M_3SY_00001 _pdbx_chem_comp_model.comp_id 3SY # _pdbx_chem_comp_model_reference.model_id M_3SY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PERYTO12 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3SY_00001 experiment_temperature 15.0 M_3SY_00001 publication_doi 10.1107/S0108768106008329 M_3SY_00001 r_factor 1.16 M_3SY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3SY_00001 O7 O 0 -1.946 -1.494 0.159 1 M_3SY_00001 C3 C 0 -0.975 -0.763 0.907 2 M_3SY_00001 C1 C 0 0.000 0.000 0.000 3 M_3SY_00001 C2 C 0 -0.763 0.975 -0.907 4 M_3SY_00001 O6 O 0 -1.494 1.946 -0.159 5 M_3SY_00001 C4 C 0 0.975 0.763 0.907 6 M_3SY_00001 O8 O 0 1.946 1.494 0.159 7 M_3SY_00001 C5 C 0 0.763 -0.975 -0.907 8 M_3SY_00001 O9 O 0 1.494 -1.946 -0.159 9 M_3SY_00001 H1 H 0 -1.620 -2.352 -0.005 10 M_3SY_00001 H2 H 0 -1.503 -0.086 1.546 11 M_3SY_00001 H3 H 0 -0.423 -1.438 1.545 12 M_3SY_00001 H4 H 0 -0.086 1.503 -1.546 13 M_3SY_00001 H5 H 0 -1.438 0.423 -1.545 14 M_3SY_00001 H6 H 0 -2.352 1.620 0.005 15 M_3SY_00001 H7 H 0 0.423 1.438 1.545 16 M_3SY_00001 H8 H 0 1.503 0.086 1.546 17 M_3SY_00001 H9 H 0 1.620 2.352 -0.005 18 M_3SY_00001 H10 H 0 1.438 -0.423 -1.545 19 M_3SY_00001 H11 H 0 0.086 -1.503 -1.546 20 M_3SY_00001 H12 H 0 2.352 -1.620 0.005 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3SY_00001 O6 C2 SING 1 M_3SY_00001 C5 O9 SING 2 M_3SY_00001 C5 C1 SING 3 M_3SY_00001 C2 C1 SING 4 M_3SY_00001 C1 C3 SING 5 M_3SY_00001 C1 C4 SING 6 M_3SY_00001 C3 O7 SING 7 M_3SY_00001 C4 O8 SING 8 M_3SY_00001 O7 H1 SING 9 M_3SY_00001 C3 H2 SING 10 M_3SY_00001 C3 H3 SING 11 M_3SY_00001 C2 H4 SING 12 M_3SY_00001 C2 H5 SING 13 M_3SY_00001 O6 H6 SING 14 M_3SY_00001 C4 H7 SING 15 M_3SY_00001 C4 H8 SING 16 M_3SY_00001 O8 H9 SING 17 M_3SY_00001 C5 H10 SING 18 M_3SY_00001 C5 H11 SING 19 M_3SY_00001 O9 H12 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3SY_00001 SMILES 'C(C(CO)(CO)CO)O' M_3SY_00001 SMILES_CANONICAL 'C(C(CO)(CO)CO)O' M_3SY_00001 InChI 'InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2' M_3SY_00001 InChIKey WXZMFSXDPGVJKK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3SY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3TC_00001 # _pdbx_chem_comp_model.id M_3TC_00001 _pdbx_chem_comp_model.comp_id 3TC # _pdbx_chem_comp_model_reference.model_id M_3TC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QUWXOW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3TC_00001 experiment_temperature 120.0 M_3TC_00001 publication_doi 10.1107/S0108270110020317 M_3TC_00001 r_factor 2.82 M_3TC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3TC_00001 O1 O 0 -2.450 9.342 4.802 1 M_3TC_00001 C1 C 0 -1.386 8.718 4.998 2 M_3TC_00001 N2 N 0 -0.870 7.883 4.066 3 M_3TC_00001 C3 C 0 0.299 7.269 4.304 4 M_3TC_00001 N3 N 0 0.791 6.453 3.382 5 M_3TC_00001 C5 C 0 1.007 7.444 5.531 6 M_3TC_00001 C7 C 0 0.458 8.244 6.461 7 M_3TC_00001 N1 N 0 -0.724 8.890 6.214 8 M_3TC_00001 C4 C 0 -1.367 9.737 7.246 9 M_3TC_00001 C6 C 0 -0.893 11.189 7.190 10 M_3TC_00001 O2 O 0 -1.062 9.192 8.511 11 M_3TC_00001 C2 C 0 -0.340 10.106 9.361 12 M_3TC_00001 S1 S 0 0.562 11.225 8.261 13 M_3TC_00001 C8 C 0 0.525 9.326 10.328 14 M_3TC_00001 O3 O 0 1.524 8.619 9.615 15 M_3TC_00001 HN31 H 0 1.515 6.080 3.533 16 M_3TC_00001 HN32 H 0 0.438 6.440 2.622 17 M_3TC_00001 H5 H 0 1.800 7.036 5.653 18 M_3TC_00001 H7 H 0 0.827 8.402 7.299 19 M_3TC_00001 H4 H 0 -2.306 9.631 7.081 20 M_3TC_00001 H61 H 0 -0.652 11.497 6.326 21 M_3TC_00001 H62 H 0 -1.518 11.755 7.516 22 M_3TC_00001 H2 H 0 -0.978 10.599 9.861 23 M_3TC_00001 H81 H 0 0.882 9.957 10.921 24 M_3TC_00001 H82 H 0 -0.114 8.699 10.831 25 M_3TC_00001 HO3 H 0 1.916 8.125 10.155 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3TC_00001 O1 C1 DOUB 1 M_3TC_00001 C1 N2 SING 2 M_3TC_00001 C1 N1 SING 3 M_3TC_00001 N2 C3 DOUB 4 M_3TC_00001 C3 N3 SING 5 M_3TC_00001 C3 C5 SING 6 M_3TC_00001 N3 HN31 SING 7 M_3TC_00001 N3 HN32 SING 8 M_3TC_00001 C5 C7 DOUB 9 M_3TC_00001 C5 H5 SING 10 M_3TC_00001 C7 N1 SING 11 M_3TC_00001 C7 H7 SING 12 M_3TC_00001 N1 C4 SING 13 M_3TC_00001 C4 O2 SING 14 M_3TC_00001 C4 C6 SING 15 M_3TC_00001 C4 H4 SING 16 M_3TC_00001 C6 S1 SING 17 M_3TC_00001 C6 H61 SING 18 M_3TC_00001 C6 H62 SING 19 M_3TC_00001 O2 C2 SING 20 M_3TC_00001 C2 C8 SING 21 M_3TC_00001 C2 S1 SING 22 M_3TC_00001 C2 H2 SING 23 M_3TC_00001 C8 O3 SING 24 M_3TC_00001 C8 H81 SING 25 M_3TC_00001 C8 H82 SING 26 M_3TC_00001 O3 HO3 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3TC_00001 SMILES 'c1cn(c(=O)nc1N)C2CSC(O2)CO' M_3TC_00001 SMILES_CANONICAL 'c1cn(c(=O)nc1N)[C@@H]2CS[C@@H](O2)CO' M_3TC_00001 InChI ;InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 ; M_3TC_00001 InChIKey JTEGQNOMFQHVDC-NKWVEPMBSA-N # _pdbx_chem_comp_model_audit.model_id M_3TC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3TR_00001 # _pdbx_chem_comp_model.id M_3TR_00001 _pdbx_chem_comp_model.comp_id 3TR # _pdbx_chem_comp_model_reference.model_id M_3TR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BAFBAN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3TR_00001 experiment_temperature 295.0 M_3TR_00001 publication_doi None M_3TR_00001 r_factor 2.78 M_3TR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3TR_00001 N1 N 0 7.058 1.080 -3.326 1 M_3TR_00001 N2 N 0 7.690 0.412 -4.355 2 M_3TR_00001 C3 C 0 7.391 0.975 -5.531 3 M_3TR_00001 N4 N 0 6.568 2.011 -5.259 4 M_3TR_00001 C5 C 0 6.408 2.032 -3.900 5 M_3TR_00001 N3A N 0 7.800 0.590 -6.719 6 M_3TR_00001 HN1 H 0 7.092 0.900 -2.486 7 M_3TR_00001 H5 H 0 5.888 2.721 -3.470 8 M_3TR_00001 H3A1 H 0 8.317 -0.093 -6.795 9 M_3TR_00001 H3A2 H 0 7.551 1.021 -7.419 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3TR_00001 N1 N2 SING 1 M_3TR_00001 N1 C5 SING 2 M_3TR_00001 N1 HN1 SING 3 M_3TR_00001 N2 C3 DOUB 4 M_3TR_00001 C3 N4 SING 5 M_3TR_00001 C3 N3A SING 6 M_3TR_00001 N4 C5 DOUB 7 M_3TR_00001 C5 H5 SING 8 M_3TR_00001 N3A H3A1 SING 9 M_3TR_00001 N3A H3A2 SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3TR_00001 SMILES 'c1[nH]nc(n1)N' M_3TR_00001 SMILES_CANONICAL 'c1[nH]nc(n1)N' M_3TR_00001 InChI 'InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)' M_3TR_00001 InChIKey KLSJWNVTNUYHDU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3TR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3VB_00001 # _pdbx_chem_comp_model.id M_3VB_00001 _pdbx_chem_comp_model.comp_id 3VB # _pdbx_chem_comp_model_reference.model_id M_3VB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PAGDEG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3VB_00001 experiment_temperature 119.0 M_3VB_00001 publication_doi '10.1016/0008-6215(92)80002-I' M_3VB_00001 r_factor 4.6 M_3VB_00001 all_atoms_have_sites Y M_3VB_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3VB_00001 O6 O 0 4.641 4.093 -1.184 1 M_3VB_00001 C11 C 0 5.180 5.138 -0.347 2 M_3VB_00001 C13 C 0 4.086 5.828 0.438 3 M_3VB_00001 O7 O 0 4.701 6.826 1.256 4 M_3VB_00001 C14 C 0 3.004 6.452 -0.438 5 M_3VB_00001 O8 O 0 3.561 7.484 -1.256 6 M_3VB_00001 C15 C 0 1.859 7.055 0.347 7 M_3VB_00001 OAA O 0 1.225 6.066 1.184 8 M_3VB_00001 H1 H 0 4.489 3.542 -0.678 9 M_3VB_00001 H2 H 0 5.898 4.758 0.257 10 M_3VB_00001 H3 H 0 5.615 5.843 -1.157 11 M_3VB_00001 H4 H 0 3.611 5.187 1.070 12 M_3VB_00001 H5 H 0 5.161 7.225 1.046 13 M_3VB_00001 H6 H 0 2.687 5.720 -1.070 14 M_3VB_00001 H7 H 0 3.676 8.082 -1.046 15 M_3VB_00001 H8 H 0 2.252 7.784 1.157 16 M_3VB_00001 H9 H 0 1.171 7.487 -0.257 17 M_3VB_00001 H10 H 0 0.823 5.659 0.678 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3VB_00001 OAA C15 SING 1 M_3VB_00001 C15 C14 SING 2 M_3VB_00001 O8 C14 SING 3 M_3VB_00001 C14 C13 SING 4 M_3VB_00001 C13 C11 SING 5 M_3VB_00001 C13 O7 SING 6 M_3VB_00001 O6 C11 SING 7 M_3VB_00001 O6 H1 SING 8 M_3VB_00001 C11 H2 SING 9 M_3VB_00001 C11 H3 SING 10 M_3VB_00001 C13 H4 SING 11 M_3VB_00001 O7 H5 SING 12 M_3VB_00001 C14 H6 SING 13 M_3VB_00001 O8 H7 SING 14 M_3VB_00001 C15 H8 SING 15 M_3VB_00001 C15 H9 SING 16 M_3VB_00001 OAA H10 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3VB_00001 SMILES 'C(C(C(CO)O)O)O' M_3VB_00001 SMILES_CANONICAL 'C([C@H]([C@@H](CO)O)O)O' M_3VB_00001 InChI 'InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1' M_3VB_00001 InChIKey UNXHWFMMPAWVPI-QWWZWVQMSA-N # _pdbx_chem_comp_model_audit.model_id M_3VB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_3ZQ_00001 # _pdbx_chem_comp_model.id M_3ZQ_00001 _pdbx_chem_comp_model.comp_id 3ZQ # _pdbx_chem_comp_model_reference.model_id M_3ZQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PIWXIK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3ZQ_00001 experiment_temperature 215.0 M_3ZQ_00001 publication_doi 10.1021/ja00089a056 M_3ZQ_00001 r_factor 2.5 M_3ZQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3ZQ_00001 C4 C 0 -1.600 1.860 -1.285 1 M_3ZQ_00001 C5 C 0 -1.741 2.798 -0.096 2 M_3ZQ_00001 C6 C 0 -1.249 4.188 -0.440 3 M_3ZQ_00001 C1 C 0 0.182 4.149 -0.937 4 M_3ZQ_00001 C2 C 0 0.307 3.229 -2.150 5 M_3ZQ_00001 C3 C 0 -0.177 1.831 -1.804 6 M_3ZQ_00001 O7 O 0 -1.390 4.996 0.726 7 M_3ZQ_00001 O8 O 0 -3.111 2.803 0.290 8 M_3ZQ_00001 H1 H 0 -1.957 0.922 -1.016 9 M_3ZQ_00001 H2 H 0 -2.206 2.213 -1.970 10 M_3ZQ_00001 H3 H 0 -1.214 2.463 0.660 11 M_3ZQ_00001 H4 H 0 -1.828 4.553 -1.143 12 M_3ZQ_00001 H5 H 0 0.454 5.022 -1.164 13 M_3ZQ_00001 H6 H 0 0.744 3.813 -0.183 14 M_3ZQ_00001 H7 H 0 1.186 3.221 -2.477 15 M_3ZQ_00001 H8 H 0 -0.281 3.577 -2.936 16 M_3ZQ_00001 H9 H 0 -0.090 1.285 -2.584 17 M_3ZQ_00001 H10 H 0 0.400 1.451 -1.132 18 M_3ZQ_00001 H11 H 0 -1.298 5.810 0.479 19 M_3ZQ_00001 H12 H 0 -3.199 3.215 1.042 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3ZQ_00001 C2 C1 SING 1 M_3ZQ_00001 C2 C3 SING 2 M_3ZQ_00001 C1 C6 SING 3 M_3ZQ_00001 C3 C4 SING 4 M_3ZQ_00001 C6 O7 SING 5 M_3ZQ_00001 C6 C5 SING 6 M_3ZQ_00001 C4 C5 SING 7 M_3ZQ_00001 C5 O8 SING 8 M_3ZQ_00001 C4 H1 SING 9 M_3ZQ_00001 C4 H2 SING 10 M_3ZQ_00001 C5 H3 SING 11 M_3ZQ_00001 C6 H4 SING 12 M_3ZQ_00001 C1 H5 SING 13 M_3ZQ_00001 C1 H6 SING 14 M_3ZQ_00001 C2 H7 SING 15 M_3ZQ_00001 C2 H8 SING 16 M_3ZQ_00001 C3 H9 SING 17 M_3ZQ_00001 C3 H10 SING 18 M_3ZQ_00001 O7 H11 SING 19 M_3ZQ_00001 O8 H12 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3ZQ_00001 SMILES 'C1CCC(C(C1)O)O' M_3ZQ_00001 SMILES_CANONICAL 'C1CC[C@@H]([C@H](C1)O)O' M_3ZQ_00001 InChI 'InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1' M_3ZQ_00001 InChIKey PFURGBBHAOXLIO-WDSKDSINSA-N # _pdbx_chem_comp_model_audit.model_id M_3ZQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_40O_00001 # _pdbx_chem_comp_model.id M_40O_00001 _pdbx_chem_comp_model.comp_id 40O # _pdbx_chem_comp_model_reference.model_id M_40O_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RIHMAX01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_40O_00001 experiment_temperature 293.0 M_40O_00001 publication_doi 10.1107/S0108768107010579 M_40O_00001 r_factor 3.07 M_40O_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_40O_00001 C4 C 0 2.441 0.458 4.929 1 M_40O_00001 C5 C 0 3.311 0.112 3.741 2 M_40O_00001 C6 C 0 4.265 -1.005 4.077 3 M_40O_00001 C1 C 0 3.521 -2.215 4.585 4 M_40O_00001 C2 C 0 2.663 -1.866 5.797 5 M_40O_00001 C3 C 0 1.698 -0.755 5.449 6 M_40O_00001 O7 O 0 5.033 -1.292 2.909 7 M_40O_00001 O8 O 0 4.002 1.294 3.348 8 M_40O_00001 H1 H 0 2.997 0.821 5.637 9 M_40O_00001 H2 H 0 1.802 1.139 4.670 10 M_40O_00001 H3 H 0 2.735 -0.177 3.002 11 M_40O_00001 H4 H 0 4.872 -0.695 4.780 12 M_40O_00001 H5 H 0 4.156 -2.906 4.829 13 M_40O_00001 H6 H 0 2.955 -2.565 3.880 14 M_40O_00001 H7 H 0 2.167 -2.650 6.083 15 M_40O_00001 H8 H 0 3.232 -1.585 6.530 16 M_40O_00001 H9 H 0 1.189 -0.508 6.238 17 M_40O_00001 H10 H 0 1.074 -1.067 4.774 18 M_40O_00001 H11 H 0 5.666 -1.775 3.110 19 M_40O_00001 H12 H 0 4.389 1.161 2.638 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_40O_00001 O7 C6 SING 1 M_40O_00001 C6 C1 SING 2 M_40O_00001 C6 C5 SING 3 M_40O_00001 C1 C2 SING 4 M_40O_00001 C5 C4 SING 5 M_40O_00001 C5 O8 SING 6 M_40O_00001 C4 C3 SING 7 M_40O_00001 C2 C3 SING 8 M_40O_00001 C4 H1 SING 9 M_40O_00001 C4 H2 SING 10 M_40O_00001 C5 H3 SING 11 M_40O_00001 C6 H4 SING 12 M_40O_00001 C1 H5 SING 13 M_40O_00001 C1 H6 SING 14 M_40O_00001 C2 H7 SING 15 M_40O_00001 C2 H8 SING 16 M_40O_00001 C3 H9 SING 17 M_40O_00001 C3 H10 SING 18 M_40O_00001 O7 H11 SING 19 M_40O_00001 O8 H12 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_40O_00001 SMILES 'C1CCC(C(C1)O)O' M_40O_00001 SMILES_CANONICAL 'C1CC[C@H]([C@@H](C1)O)O' M_40O_00001 InChI 'InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1' M_40O_00001 InChIKey PFURGBBHAOXLIO-PHDIDXHHSA-N # _pdbx_chem_comp_model_audit.model_id M_40O_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_43M_00001 # _pdbx_chem_comp_model.id M_43M_00001 _pdbx_chem_comp_model.comp_id 43M # _pdbx_chem_comp_model_reference.model_id M_43M_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EKEPAL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_43M_00001 experiment_temperature 120.0 M_43M_00001 publication_doi 10.1107/S0108270103012447 M_43M_00001 r_factor 4.57 M_43M_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_43M_00001 C1 C 0 5.582 2.876 5.251 1 M_43M_00001 C2 C 0 6.037 2.060 4.233 2 M_43M_00001 C3 C 0 5.159 1.414 3.359 3 M_43M_00001 C7 C 0 5.645 0.563 2.228 4 M_43M_00001 C4 C 0 3.798 1.606 3.576 5 M_43M_00001 C5 C 0 3.338 2.422 4.593 6 M_43M_00001 C6 C 0 4.225 3.063 5.433 7 M_43M_00001 CL1 CL 0 7.752 1.825 4.024 8 M_43M_00001 O1 O 0 1.971 2.574 4.697 9 M_43M_00001 H1 H 0 6.227 3.312 5.870 10 M_43M_00001 H71 H 0 4.880 0.256 1.697 11 M_43M_00001 H72 H 0 6.126 -0.213 2.586 12 M_43M_00001 H73 H 0 6.247 1.086 1.660 13 M_43M_00001 H4 H 0 3.139 1.185 3.004 14 M_43M_00001 H6 H 0 3.932 3.592 6.148 15 M_43M_00001 HO1 H 0 1.710 3.029 5.399 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_43M_00001 C1 C2 DOUB 1 M_43M_00001 C1 C6 SING 2 M_43M_00001 C1 H1 SING 3 M_43M_00001 C2 C3 SING 4 M_43M_00001 C2 CL1 SING 5 M_43M_00001 C3 C7 SING 6 M_43M_00001 C3 C4 DOUB 7 M_43M_00001 C7 H71 SING 8 M_43M_00001 C7 H72 SING 9 M_43M_00001 C7 H73 SING 10 M_43M_00001 C4 C5 SING 11 M_43M_00001 C4 H4 SING 12 M_43M_00001 C5 C6 DOUB 13 M_43M_00001 C5 O1 SING 14 M_43M_00001 C6 H6 SING 15 M_43M_00001 O1 HO1 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_43M_00001 SMILES 'Cc1cc(ccc1Cl)O' M_43M_00001 SMILES_CANONICAL 'Cc1cc(ccc1Cl)O' M_43M_00001 InChI 'InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3' M_43M_00001 InChIKey CFKMVGJGLGKFKI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_43M_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_45D_00001 # _pdbx_chem_comp_model.id M_45D_00001 _pdbx_chem_comp_model.comp_id 45D # _pdbx_chem_comp_model_reference.model_id M_45D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CANTHX11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_45D_00001 experiment_temperature 100.0 M_45D_00001 publication_doi 10.1107/S0108768106052633 M_45D_00001 r_factor 4.96 M_45D_00001 all_atoms_have_sites Y M_45D_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_45D_00001 O01 O 0 -5.567 -2.868 -2.052 1 M_45D_00001 O02 O 0 1.745 20.114 9.364 2 M_45D_00001 C03 C 0 -8.510 0.003 -2.676 3 M_45D_00001 C04 C 0 4.970 17.583 9.974 4 M_45D_00001 C05 C 0 -8.847 -1.377 -2.118 5 M_45D_00001 C06 C 0 5.330 18.923 9.399 6 M_45D_00001 C07 C 0 -7.063 0.360 -2.324 7 M_45D_00001 C08 C 0 3.586 17.071 9.589 8 M_45D_00001 C09 C 0 -7.840 -2.429 -2.504 9 M_45D_00001 C10 C 0 4.085 19.926 9.647 10 M_45D_00001 C11 C 0 -9.490 1.020 -2.081 11 M_45D_00001 C12 C 0 -8.658 0.004 -4.214 12 M_45D_00001 C13 C 0 5.105 17.587 11.509 13 M_45D_00001 C14 C 0 6.154 16.578 9.515 14 M_45D_00001 C15 C 0 -6.114 -0.585 -2.135 15 M_45D_00001 C16 C 0 2.542 17.904 9.386 16 M_45D_00001 C17 C 0 -6.440 -2.023 -2.201 17 M_45D_00001 C18 C 0 2.725 19.371 9.470 18 M_45D_00001 C19 C 0 -6.760 1.801 -2.288 19 M_45D_00001 C20 C 0 3.451 15.607 9.459 20 M_45D_00001 C21 C 0 -4.654 -0.300 -1.944 21 M_45D_00001 C22 C 0 1.124 17.469 9.131 22 M_45D_00001 C23 C 0 -6.059 2.441 -1.339 23 M_45D_00001 C24 C 0 2.913 14.986 8.407 24 M_45D_00001 C25 C 0 -5.772 3.853 -1.284 25 M_45D_00001 C26 C 0 2.709 13.557 8.250 26 M_45D_00001 C27 C 0 -6.330 4.731 -2.363 27 M_45D_00001 C28 C 0 3.203 12.645 9.320 28 M_45D_00001 C29 C 0 -4.994 4.333 -0.284 29 M_45D_00001 C30 C 0 2.025 13.120 7.160 30 M_45D_00001 C31 C 0 -4.543 5.681 -0.092 31 M_45D_00001 C32 C 0 1.578 11.785 6.897 32 M_45D_00001 C33 C 0 -3.743 6.051 0.932 33 M_45D_00001 C34 C 0 0.843 11.451 5.810 34 M_45D_00001 C35 C 0 -3.185 7.361 1.174 35 M_45D_00001 C36 C 0 0.279 10.157 5.527 36 M_45D_00001 C37 C 0 -2.418 7.537 2.279 37 M_45D_00001 C38 C 0 -0.431 9.987 4.369 38 M_45D_00001 C39 C 0 -3.465 8.454 0.184 39 M_45D_00001 C40 C 0 0.489 9.057 6.526 40 M_45D_00001 C41 C 0 -1.751 8.718 2.728 41 M_45D_00001 C42 C 0 -1.073 8.805 3.892 42 M_45D_00001 H052 H 0 -8.894 -1.321 -1.130 43 M_45D_00001 H051 H 0 -9.740 -1.648 -2.449 44 M_45D_00001 H062 H 0 5.513 18.840 8.429 45 M_45D_00001 H061 H 0 6.144 19.274 9.841 46 M_45D_00001 H092 H 0 -7.920 -2.613 -3.474 47 M_45D_00001 H091 H 0 -8.046 -3.267 -2.019 48 M_45D_00001 H102 H 0 4.184 20.694 9.031 49 M_45D_00001 H101 H 0 4.154 20.278 10.570 50 M_45D_00001 H113 H 0 -9.303 1.908 -2.452 51 M_45D_00001 H111 H 0 -10.407 0.758 -2.304 52 M_45D_00001 H112 H 0 -9.384 1.043 -1.107 53 M_45D_00001 H122 H 0 -8.358 0.865 -4.570 54 M_45D_00001 H123 H 0 -9.599 -0.138 -4.452 55 M_45D_00001 H121 H 0 -8.113 -0.716 -4.595 56 M_45D_00001 H131 H 0 4.880 16.698 11.859 57 M_45D_00001 H132 H 0 4.494 18.252 11.889 58 M_45D_00001 H133 H 0 6.027 17.809 11.756 59 M_45D_00001 H141 H 0 6.045 15.716 9.969 60 M_45D_00001 H143 H 0 6.111 16.444 8.545 61 M_45D_00001 H142 H 0 7.023 16.965 9.753 62 M_45D_00001 H191 H 0 -7.093 2.327 -3.005 63 M_45D_00001 H201 H 0 3.769 15.069 10.175 64 M_45D_00001 H212 H 0 -4.454 0.606 -2.257 65 M_45D_00001 H213 H 0 -4.125 -0.947 -2.456 66 M_45D_00001 H211 H 0 -4.429 -0.375 -0.993 67 M_45D_00001 H223 H 0 1.046 16.505 9.286 68 M_45D_00001 H222 H 0 0.522 17.948 9.739 69 M_45D_00001 H221 H 0 0.882 17.672 8.203 70 M_45D_00001 H231 H 0 -5.716 1.909 -0.631 71 M_45D_00001 H241 H 0 2.636 15.536 7.685 72 M_45D_00001 H273 H 0 -5.915 4.499 -3.220 73 M_45D_00001 H272 H 0 -7.299 4.600 -2.422 74 M_45D_00001 H271 H 0 -6.140 5.669 -2.151 75 M_45D_00001 H281 H 0 3.054 11.714 9.050 76 M_45D_00001 H282 H 0 2.719 12.825 10.153 77 M_45D_00001 H283 H 0 4.161 12.795 9.460 78 M_45D_00001 H291 H 0 -4.713 3.701 0.368 79 M_45D_00001 H301 H 0 1.821 13.772 6.500 80 M_45D_00001 H311 H 0 -4.820 6.344 -0.714 81 M_45D_00001 H321 H 0 1.809 11.100 7.514 82 M_45D_00001 H331 H 0 -3.522 5.374 1.562 83 M_45D_00001 H341 H 0 0.683 12.138 5.173 84 M_45D_00001 H371 H 0 -2.307 6.771 2.829 85 M_45D_00001 H381 H 0 -0.506 10.753 3.812 86 M_45D_00001 H393 H 0 -3.109 8.199 -0.693 87 M_45D_00001 H392 H 0 -4.433 8.594 0.116 88 M_45D_00001 H391 H 0 -3.036 9.283 0.482 89 M_45D_00001 H401 H 0 -0.024 8.267 6.255 90 M_45D_00001 H402 H 0 0.187 9.356 7.409 91 M_45D_00001 H403 H 0 1.442 8.831 6.566 92 M_45D_00001 H411 H 0 -1.789 9.489 2.174 93 M_45D_00001 H421 H 0 -1.017 8.024 4.431 94 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_45D_00001 O01 C17 DOUB 1 M_45D_00001 C17 C09 SING 2 M_45D_00001 C17 C15 SING 3 M_45D_00001 C21 C15 SING 4 M_45D_00001 C09 C05 SING 5 M_45D_00001 C15 C07 DOUB 6 M_45D_00001 C05 C03 SING 7 M_45D_00001 C07 C03 SING 8 M_45D_00001 C07 C19 SING 9 M_45D_00001 C03 C12 SING 10 M_45D_00001 C03 C11 SING 11 M_45D_00001 C19 C23 DOUB 12 M_45D_00001 C23 C25 SING 13 M_45D_00001 C25 C27 SING 14 M_45D_00001 C25 C29 DOUB 15 M_45D_00001 C29 C31 SING 16 M_45D_00001 C31 C33 DOUB 17 M_45D_00001 C33 C35 SING 18 M_45D_00001 C35 C37 DOUB 19 M_45D_00001 C35 C39 SING 20 M_45D_00001 C37 C41 SING 21 M_45D_00001 C41 C42 DOUB 22 M_45D_00001 C42 C38 SING 23 M_45D_00001 C40 C36 SING 24 M_45D_00001 C38 C36 DOUB 25 M_45D_00001 C36 C34 SING 26 M_45D_00001 C34 C32 DOUB 27 M_45D_00001 C32 C30 SING 28 M_45D_00001 C28 C26 SING 29 M_45D_00001 C30 C26 DOUB 30 M_45D_00001 C26 C24 SING 31 M_45D_00001 C24 C20 DOUB 32 M_45D_00001 C20 C08 SING 33 M_45D_00001 C14 C04 SING 34 M_45D_00001 C08 C04 SING 35 M_45D_00001 C08 C16 DOUB 36 M_45D_00001 C22 C16 SING 37 M_45D_00001 C13 C04 SING 38 M_45D_00001 C04 C06 SING 39 M_45D_00001 C16 C18 SING 40 M_45D_00001 C06 C10 SING 41 M_45D_00001 C18 C10 SING 42 M_45D_00001 C18 O02 DOUB 43 M_45D_00001 C05 H052 SING 44 M_45D_00001 C05 H051 SING 45 M_45D_00001 C06 H062 SING 46 M_45D_00001 C06 H061 SING 47 M_45D_00001 C09 H092 SING 48 M_45D_00001 C09 H091 SING 49 M_45D_00001 C10 H102 SING 50 M_45D_00001 C10 H101 SING 51 M_45D_00001 C11 H113 SING 52 M_45D_00001 C11 H111 SING 53 M_45D_00001 C11 H112 SING 54 M_45D_00001 C12 H122 SING 55 M_45D_00001 C12 H123 SING 56 M_45D_00001 C12 H121 SING 57 M_45D_00001 C13 H131 SING 58 M_45D_00001 C13 H132 SING 59 M_45D_00001 C13 H133 SING 60 M_45D_00001 C14 H141 SING 61 M_45D_00001 C14 H143 SING 62 M_45D_00001 C14 H142 SING 63 M_45D_00001 C19 H191 SING 64 M_45D_00001 C20 H201 SING 65 M_45D_00001 C21 H212 SING 66 M_45D_00001 C21 H213 SING 67 M_45D_00001 C21 H211 SING 68 M_45D_00001 C22 H223 SING 69 M_45D_00001 C22 H222 SING 70 M_45D_00001 C22 H221 SING 71 M_45D_00001 C23 H231 SING 72 M_45D_00001 C24 H241 SING 73 M_45D_00001 C27 H273 SING 74 M_45D_00001 C27 H272 SING 75 M_45D_00001 C27 H271 SING 76 M_45D_00001 C28 H281 SING 77 M_45D_00001 C28 H282 SING 78 M_45D_00001 C28 H283 SING 79 M_45D_00001 C29 H291 SING 80 M_45D_00001 C30 H301 SING 81 M_45D_00001 C31 H311 SING 82 M_45D_00001 C32 H321 SING 83 M_45D_00001 C33 H331 SING 84 M_45D_00001 C34 H341 SING 85 M_45D_00001 C37 H371 SING 86 M_45D_00001 C38 H381 SING 87 M_45D_00001 C39 H393 SING 88 M_45D_00001 C39 H392 SING 89 M_45D_00001 C39 H391 SING 90 M_45D_00001 C40 H401 SING 91 M_45D_00001 C40 H402 SING 92 M_45D_00001 C40 H403 SING 93 M_45D_00001 C41 H411 SING 94 M_45D_00001 C42 H421 SING 95 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_45D_00001 SMILES 'CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C' M_45D_00001 SMILES_CANONICAL ;CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C ; M_45D_00001 InChI ;InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ ; M_45D_00001 InChIKey FDSDTBUPSURDBL-DKLMTRRASA-N # _pdbx_chem_comp_model_audit.model_id M_45D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_45H_00001 # _pdbx_chem_comp_model.id M_45H_00001 _pdbx_chem_comp_model.comp_id 45H # _pdbx_chem_comp_model_reference.model_id M_45H_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CANTHX11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_45H_00001 experiment_temperature 100.0 M_45H_00001 publication_doi 10.1107/S0108768106052633 M_45H_00001 r_factor 4.96 M_45H_00001 all_atoms_have_sites Y M_45H_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_45H_00001 O01 O 0 -5.567 -2.868 -2.052 1 M_45H_00001 O02 O 0 1.745 20.114 9.364 2 M_45H_00001 C03 C 0 -8.510 0.003 -2.676 3 M_45H_00001 C04 C 0 4.970 17.583 9.974 4 M_45H_00001 C05 C 0 -8.847 -1.377 -2.118 5 M_45H_00001 C06 C 0 5.330 18.923 9.399 6 M_45H_00001 C07 C 0 -7.063 0.360 -2.324 7 M_45H_00001 C08 C 0 3.586 17.071 9.589 8 M_45H_00001 C09 C 0 -7.840 -2.429 -2.504 9 M_45H_00001 C10 C 0 4.085 19.926 9.647 10 M_45H_00001 C11 C 0 -8.658 0.004 -4.214 11 M_45H_00001 C12 C 0 -9.490 1.020 -2.081 12 M_45H_00001 C13 C 0 6.154 16.578 9.515 13 M_45H_00001 C14 C 0 5.105 17.587 11.509 14 M_45H_00001 C15 C 0 -6.114 -0.585 -2.135 15 M_45H_00001 C16 C 0 2.542 17.904 9.386 16 M_45H_00001 C17 C 0 -6.440 -2.023 -2.201 17 M_45H_00001 C18 C 0 2.725 19.371 9.470 18 M_45H_00001 C19 C 0 -6.760 1.801 -2.288 19 M_45H_00001 C20 C 0 3.451 15.607 9.459 20 M_45H_00001 C21 C 0 -4.654 -0.300 -1.944 21 M_45H_00001 C22 C 0 1.124 17.469 9.131 22 M_45H_00001 C23 C 0 -6.059 2.441 -1.339 23 M_45H_00001 C24 C 0 2.913 14.986 8.407 24 M_45H_00001 C25 C 0 -5.772 3.853 -1.284 25 M_45H_00001 C26 C 0 2.709 13.557 8.250 26 M_45H_00001 C27 C 0 -6.330 4.731 -2.363 27 M_45H_00001 C28 C 0 3.203 12.645 9.320 28 M_45H_00001 C29 C 0 -4.994 4.333 -0.284 29 M_45H_00001 C30 C 0 2.025 13.120 7.160 30 M_45H_00001 C31 C 0 -4.543 5.681 -0.092 31 M_45H_00001 C32 C 0 1.578 11.785 6.897 32 M_45H_00001 C33 C 0 -3.743 6.051 0.932 33 M_45H_00001 C34 C 0 0.843 11.451 5.810 34 M_45H_00001 C35 C 0 -3.185 7.361 1.174 35 M_45H_00001 C36 C 0 0.279 10.157 5.527 36 M_45H_00001 C37 C 0 -2.418 7.537 2.279 37 M_45H_00001 C38 C 0 -0.431 9.987 4.369 38 M_45H_00001 C39 C 0 -3.465 8.454 0.184 39 M_45H_00001 C40 C 0 0.489 9.057 6.526 40 M_45H_00001 C41 C 0 -1.751 8.718 2.728 41 M_45H_00001 C42 C 0 -1.073 8.805 3.892 42 M_45H_00001 H052 H 0 -8.894 -1.321 -1.130 43 M_45H_00001 H051 H 0 -9.740 -1.648 -2.449 44 M_45H_00001 H061 H 0 5.513 18.840 8.429 45 M_45H_00001 H062 H 0 6.144 19.274 9.841 46 M_45H_00001 H091 H 0 -7.920 -2.613 -3.474 47 M_45H_00001 H092 H 0 -8.046 -3.267 -2.019 48 M_45H_00001 H101 H 0 4.184 20.694 9.031 49 M_45H_00001 H102 H 0 4.154 20.278 10.570 50 M_45H_00001 H111 H 0 -8.358 0.865 -4.570 51 M_45H_00001 H113 H 0 -9.599 -0.138 -4.452 52 M_45H_00001 H112 H 0 -8.113 -0.716 -4.595 53 M_45H_00001 H123 H 0 -9.303 1.908 -2.452 54 M_45H_00001 H121 H 0 -10.407 0.758 -2.304 55 M_45H_00001 H122 H 0 -9.384 1.043 -1.107 56 M_45H_00001 H131 H 0 6.045 15.716 9.969 57 M_45H_00001 H133 H 0 6.111 16.444 8.545 58 M_45H_00001 H132 H 0 7.023 16.965 9.753 59 M_45H_00001 H143 H 0 4.880 16.698 11.859 60 M_45H_00001 H142 H 0 4.494 18.252 11.889 61 M_45H_00001 H141 H 0 6.027 17.809 11.756 62 M_45H_00001 H191 H 0 -7.093 2.327 -3.005 63 M_45H_00001 H201 H 0 3.769 15.069 10.175 64 M_45H_00001 H211 H 0 -4.454 0.606 -2.257 65 M_45H_00001 H213 H 0 -4.125 -0.947 -2.456 66 M_45H_00001 H212 H 0 -4.429 -0.375 -0.993 67 M_45H_00001 H223 H 0 1.046 16.505 9.286 68 M_45H_00001 H222 H 0 0.522 17.948 9.739 69 M_45H_00001 H221 H 0 0.882 17.672 8.203 70 M_45H_00001 H231 H 0 -5.716 1.909 -0.631 71 M_45H_00001 H241 H 0 2.636 15.536 7.685 72 M_45H_00001 H271 H 0 -5.915 4.499 -3.220 73 M_45H_00001 H272 H 0 -7.299 4.600 -2.422 74 M_45H_00001 H273 H 0 -6.140 5.669 -2.151 75 M_45H_00001 H283 H 0 3.054 11.714 9.050 76 M_45H_00001 H282 H 0 2.719 12.825 10.153 77 M_45H_00001 H281 H 0 4.161 12.795 9.460 78 M_45H_00001 H291 H 0 -4.713 3.701 0.368 79 M_45H_00001 H301 H 0 1.821 13.772 6.500 80 M_45H_00001 H311 H 0 -4.820 6.344 -0.714 81 M_45H_00001 H321 H 0 1.809 11.100 7.514 82 M_45H_00001 H331 H 0 -3.522 5.374 1.562 83 M_45H_00001 H341 H 0 0.683 12.138 5.173 84 M_45H_00001 H371 H 0 -2.307 6.771 2.829 85 M_45H_00001 H381 H 0 -0.506 10.753 3.812 86 M_45H_00001 H392 H 0 -3.109 8.199 -0.693 87 M_45H_00001 H393 H 0 -4.433 8.594 0.116 88 M_45H_00001 H391 H 0 -3.036 9.283 0.482 89 M_45H_00001 H402 H 0 -0.024 8.267 6.255 90 M_45H_00001 H403 H 0 0.187 9.356 7.409 91 M_45H_00001 H401 H 0 1.442 8.831 6.566 92 M_45H_00001 H411 H 0 -1.789 9.489 2.174 93 M_45H_00001 H421 H 0 -1.017 8.024 4.431 94 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_45H_00001 C10 C06 SING 1 M_45H_00001 C10 C18 SING 2 M_45H_00001 O02 C18 DOUB 3 M_45H_00001 C06 C04 SING 4 M_45H_00001 C18 C16 SING 5 M_45H_00001 C13 C04 SING 6 M_45H_00001 C04 C14 SING 7 M_45H_00001 C04 C08 SING 8 M_45H_00001 C16 C08 DOUB 9 M_45H_00001 C16 C22 SING 10 M_45H_00001 C08 C20 SING 11 M_45H_00001 C20 C24 DOUB 12 M_45H_00001 C24 C26 SING 13 M_45H_00001 C26 C30 DOUB 14 M_45H_00001 C26 C28 SING 15 M_45H_00001 C30 C32 SING 16 M_45H_00001 C32 C34 DOUB 17 M_45H_00001 C34 C36 SING 18 M_45H_00001 C38 C36 DOUB 19 M_45H_00001 C38 C42 SING 20 M_45H_00001 C36 C40 SING 21 M_45H_00001 C39 C35 SING 22 M_45H_00001 C41 C42 DOUB 23 M_45H_00001 C41 C37 SING 24 M_45H_00001 C35 C37 DOUB 25 M_45H_00001 C35 C33 SING 26 M_45H_00001 C33 C31 DOUB 27 M_45H_00001 C31 C29 SING 28 M_45H_00001 C27 C25 SING 29 M_45H_00001 C29 C25 DOUB 30 M_45H_00001 C25 C23 SING 31 M_45H_00001 C23 C19 DOUB 32 M_45H_00001 C21 C15 SING 33 M_45H_00001 C19 C07 SING 34 M_45H_00001 C15 C07 DOUB 35 M_45H_00001 C15 C17 SING 36 M_45H_00001 C07 C03 SING 37 M_45H_00001 C11 C03 SING 38 M_45H_00001 O01 C17 DOUB 39 M_45H_00001 C17 C09 SING 40 M_45H_00001 C03 C12 SING 41 M_45H_00001 C03 C05 SING 42 M_45H_00001 C09 C05 SING 43 M_45H_00001 C05 H052 SING 44 M_45H_00001 C05 H051 SING 45 M_45H_00001 C06 H061 SING 46 M_45H_00001 C06 H062 SING 47 M_45H_00001 C09 H091 SING 48 M_45H_00001 C09 H092 SING 49 M_45H_00001 C10 H101 SING 50 M_45H_00001 C10 H102 SING 51 M_45H_00001 C11 H111 SING 52 M_45H_00001 C11 H113 SING 53 M_45H_00001 C11 H112 SING 54 M_45H_00001 C12 H123 SING 55 M_45H_00001 C12 H121 SING 56 M_45H_00001 C12 H122 SING 57 M_45H_00001 C13 H131 SING 58 M_45H_00001 C13 H133 SING 59 M_45H_00001 C13 H132 SING 60 M_45H_00001 C14 H143 SING 61 M_45H_00001 C14 H142 SING 62 M_45H_00001 C14 H141 SING 63 M_45H_00001 C19 H191 SING 64 M_45H_00001 C20 H201 SING 65 M_45H_00001 C21 H211 SING 66 M_45H_00001 C21 H213 SING 67 M_45H_00001 C21 H212 SING 68 M_45H_00001 C22 H223 SING 69 M_45H_00001 C22 H222 SING 70 M_45H_00001 C22 H221 SING 71 M_45H_00001 C23 H231 SING 72 M_45H_00001 C24 H241 SING 73 M_45H_00001 C27 H271 SING 74 M_45H_00001 C27 H272 SING 75 M_45H_00001 C27 H273 SING 76 M_45H_00001 C28 H283 SING 77 M_45H_00001 C28 H282 SING 78 M_45H_00001 C28 H281 SING 79 M_45H_00001 C29 H291 SING 80 M_45H_00001 C30 H301 SING 81 M_45H_00001 C31 H311 SING 82 M_45H_00001 C32 H321 SING 83 M_45H_00001 C33 H331 SING 84 M_45H_00001 C34 H341 SING 85 M_45H_00001 C37 H371 SING 86 M_45H_00001 C38 H381 SING 87 M_45H_00001 C39 H392 SING 88 M_45H_00001 C39 H393 SING 89 M_45H_00001 C39 H391 SING 90 M_45H_00001 C40 H402 SING 91 M_45H_00001 C40 H403 SING 92 M_45H_00001 C40 H401 SING 93 M_45H_00001 C41 H411 SING 94 M_45H_00001 C42 H421 SING 95 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_45H_00001 SMILES 'CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C' M_45H_00001 SMILES_CANONICAL ;CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C ; M_45H_00001 InChI ;InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ ; M_45H_00001 InChIKey FDSDTBUPSURDBL-DKLMTRRASA-N # _pdbx_chem_comp_model_audit.model_id M_45H_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4AP_00001 # _pdbx_chem_comp_model.id M_4AP_00001 _pdbx_chem_comp_model.comp_id 4AP # _pdbx_chem_comp_model_reference.model_id M_4AP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CELXEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4AP_00001 experiment_temperature 120.0 M_4AP_00001 publication_doi 10.1039/c2ce26008e M_4AP_00001 r_factor 1.62 M_4AP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4AP_00001 N1 N 1 -0.667 1.102 -0.974 1 M_4AP_00001 C2 C 0 -0.248 -0.129 -1.338 2 M_4AP_00001 C3 C 0 0.608 -0.848 -0.572 3 M_4AP_00001 C4 C 0 1.091 -0.293 0.640 4 M_4AP_00001 C5 C 0 0.637 0.995 0.995 5 M_4AP_00001 C6 C 0 -0.228 1.649 0.172 6 M_4AP_00001 N4 N 0 1.953 -0.958 1.425 7 M_4AP_00001 HN1 H 0 -1.228 1.547 -1.486 8 M_4AP_00001 H2 H 0 -0.562 -0.501 -2.154 9 M_4AP_00001 H3 H 0 0.882 -1.717 -0.845 10 M_4AP_00001 H5 H 0 0.932 1.402 1.801 11 M_4AP_00001 H6 H 0 -0.530 2.517 0.415 12 M_4AP_00001 HN41 H 0 2.230 -1.760 1.193 13 M_4AP_00001 HN42 H 0 2.241 -0.591 2.171 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4AP_00001 N1 C2 SING 1 M_4AP_00001 N1 C6 DOUB 2 M_4AP_00001 N1 HN1 SING 3 M_4AP_00001 C2 C3 DOUB 4 M_4AP_00001 C2 H2 SING 5 M_4AP_00001 C3 C4 SING 6 M_4AP_00001 C3 H3 SING 7 M_4AP_00001 C4 C5 DOUB 8 M_4AP_00001 C4 N4 SING 9 M_4AP_00001 C5 C6 SING 10 M_4AP_00001 C5 H5 SING 11 M_4AP_00001 C6 H6 SING 12 M_4AP_00001 N4 HN41 SING 13 M_4AP_00001 N4 HN42 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4AP_00001 SMILES 'c1c[nH+]ccc1N' M_4AP_00001 SMILES_CANONICAL 'c1c[nH+]ccc1N' M_4AP_00001 InChI 'InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1' M_4AP_00001 InChIKey NUKYPUAOHBNCPY-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_4AP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4CB_00001 # _pdbx_chem_comp_model.id M_4CB_00001 _pdbx_chem_comp_model.comp_id 4CB # _pdbx_chem_comp_model_reference.model_id M_4CB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PAXTIS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4CB_00001 experiment_temperature 293.0 M_4CB_00001 publication_doi None M_4CB_00001 r_factor 4.46 M_4CB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4CB_00001 B B 0 -1.901 3.438 9.693 1 M_4CB_00001 OB1 O 0 -1.362 3.755 8.495 2 M_4CB_00001 OB2 O 0 -1.870 2.136 10.085 3 M_4CB_00001 CP1 C 0 -2.520 4.600 10.541 4 M_4CB_00001 CP2 C 0 -3.141 4.416 11.772 5 M_4CB_00001 CP3 C 0 -3.644 5.472 12.511 6 M_4CB_00001 CP4 C 0 -3.554 6.775 12.017 7 M_4CB_00001 CX C 0 -4.106 7.943 12.782 8 M_4CB_00001 OX1 O 0 -4.589 7.619 13.959 9 M_4CB_00001 OX2 O 0 -4.115 9.087 12.352 10 M_4CB_00001 CP5 C 0 -2.944 6.989 10.792 11 M_4CB_00001 CP6 C 0 -2.432 5.913 10.077 12 M_4CB_00001 HO11 H 0 -1.107 3.072 8.121 13 M_4CB_00001 HO21 H 0 -2.261 2.057 10.802 14 M_4CB_00001 HC21 H 0 -3.222 3.554 12.109 15 M_4CB_00001 HC31 H 0 -4.042 5.314 13.337 16 M_4CB_00001 HOX1 H 0 -4.835 8.298 14.349 17 M_4CB_00001 HC51 H 0 -2.877 7.851 10.449 18 M_4CB_00001 HC61 H 0 -2.016 6.073 9.262 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4CB_00001 B OB1 SING 1 M_4CB_00001 B OB2 SING 2 M_4CB_00001 B CP1 SING 3 M_4CB_00001 OB1 HO11 SING 4 M_4CB_00001 OB2 HO21 SING 5 M_4CB_00001 CP1 CP2 DOUB 6 M_4CB_00001 CP1 CP6 SING 7 M_4CB_00001 CP2 CP3 SING 8 M_4CB_00001 CP2 HC21 SING 9 M_4CB_00001 CP3 CP4 DOUB 10 M_4CB_00001 CP3 HC31 SING 11 M_4CB_00001 CP4 CX SING 12 M_4CB_00001 CP4 CP5 SING 13 M_4CB_00001 CX OX1 SING 14 M_4CB_00001 CX OX2 DOUB 15 M_4CB_00001 OX1 HOX1 SING 16 M_4CB_00001 CP5 CP6 DOUB 17 M_4CB_00001 CP5 HC51 SING 18 M_4CB_00001 CP6 HC61 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4CB_00001 SMILES 'B(c1ccc(cc1)C(=O)O)(O)O' M_4CB_00001 SMILES_CANONICAL 'B(c1ccc(cc1)C(=O)O)(O)O' M_4CB_00001 InChI 'InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)' M_4CB_00001 InChIKey SIAVMDKGVRXFAX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4CB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4CH_00001 # _pdbx_chem_comp_model.id M_4CH_00001 _pdbx_chem_comp_model.comp_id 4CH # _pdbx_chem_comp_model_reference.model_id M_4CH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SUFFOO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4CH_00001 experiment_temperature 295.0 M_4CH_00001 publication_doi None M_4CH_00001 r_factor 3.5 M_4CH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4CH_00001 CL9 CL 0 5.162 0.476 0.465 1 M_4CH_00001 C4 C 0 4.913 1.929 -0.457 2 M_4CH_00001 C5 C 0 5.964 2.478 -1.153 3 M_4CH_00001 C6 C 0 5.780 3.658 -1.851 4 M_4CH_00001 C1 C 0 4.550 4.275 -1.849 5 M_4CH_00001 O7 O 0 4.300 5.430 -2.527 6 M_4CH_00001 C2 C 0 3.497 3.710 -1.141 7 M_4CH_00001 C3 C 0 3.685 2.533 -0.440 8 M_4CH_00001 H5 H 0 6.856 2.026 -1.157 9 M_4CH_00001 H6 H 0 6.541 4.063 -2.358 10 M_4CH_00001 HO7 H 0 5.021 5.763 -2.804 11 M_4CH_00001 H2 H 0 2.602 4.155 -1.138 12 M_4CH_00001 H3 H 0 2.931 2.128 0.075 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4CH_00001 CL9 C4 SING 1 M_4CH_00001 C4 C5 DOUB 2 M_4CH_00001 C4 C3 SING 3 M_4CH_00001 C5 C6 SING 4 M_4CH_00001 C6 C1 DOUB 5 M_4CH_00001 C1 O7 SING 6 M_4CH_00001 C1 C2 SING 7 M_4CH_00001 C2 C3 DOUB 8 M_4CH_00001 C5 H5 SING 9 M_4CH_00001 C6 H6 SING 10 M_4CH_00001 O7 HO7 SING 11 M_4CH_00001 C2 H2 SING 12 M_4CH_00001 C3 H3 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4CH_00001 SMILES 'c1cc(ccc1O)Cl' M_4CH_00001 SMILES_CANONICAL 'c1cc(ccc1O)Cl' M_4CH_00001 InChI 'InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H' M_4CH_00001 InChIKey WXNZTHHGJRFXKQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4CH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4DX_00001 # _pdbx_chem_comp_model.id M_4DX_00001 _pdbx_chem_comp_model.comp_id 4DX # _pdbx_chem_comp_model_reference.model_id M_4DX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FALQIT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4DX_00001 experiment_temperature 293.0 M_4DX_00001 publication_doi 10.1002/chir.20037 M_4DX_00001 r_factor 5.35 M_4DX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4DX_00001 C1 C 0 3.754 2.828 3.449 1 M_4DX_00001 C2 C 0 3.161 1.665 3.078 2 M_4DX_00001 C3 C 0 2.715 0.771 4.290 3 M_4DX_00001 C4 C 0 2.407 -0.565 3.804 4 M_4DX_00001 C5 C 0 1.280 -0.554 2.841 5 M_4DX_00001 C6 C 0 1.740 0.213 1.578 6 M_4DX_00001 C7 C 0 2.215 1.546 1.998 7 M_4DX_00001 O8 O 0 2.658 2.222 0.802 8 M_4DX_00001 H1 H 0 4.254 3.180 2.708 9 M_4DX_00001 H1A H 0 3.082 3.461 3.709 10 M_4DX_00001 H1B H 0 4.345 2.666 4.186 11 M_4DX_00001 H2 H 0 3.922 1.154 2.730 12 M_4DX_00001 H3 H 0 3.427 0.728 4.948 13 M_4DX_00001 H3A H 0 1.933 1.157 4.715 14 M_4DX_00001 H4 H 0 2.179 -1.139 4.554 15 M_4DX_00001 H4A H 0 3.191 -0.942 3.372 16 M_4DX_00001 H5 H 0 0.511 -0.115 3.234 17 M_4DX_00001 H5A H 0 1.029 -1.461 2.606 18 M_4DX_00001 H6 H 0 1.002 0.303 0.956 19 M_4DX_00001 H6A H 0 2.456 -0.271 1.137 20 M_4DX_00001 H7 H 0 1.415 2.031 2.294 21 M_4DX_00001 HO8 H 0 2.473 3.019 0.854 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4DX_00001 C1 C2 SING 1 M_4DX_00001 C2 C3 SING 2 M_4DX_00001 C2 C7 SING 3 M_4DX_00001 C3 C4 SING 4 M_4DX_00001 C4 C5 SING 5 M_4DX_00001 C5 C6 SING 6 M_4DX_00001 C6 C7 SING 7 M_4DX_00001 C7 O8 SING 8 M_4DX_00001 C1 H1 SING 9 M_4DX_00001 C1 H1A SING 10 M_4DX_00001 C1 H1B SING 11 M_4DX_00001 C2 H2 SING 12 M_4DX_00001 C3 H3 SING 13 M_4DX_00001 C3 H3A SING 14 M_4DX_00001 C4 H4 SING 15 M_4DX_00001 C4 H4A SING 16 M_4DX_00001 C5 H5 SING 17 M_4DX_00001 C5 H5A SING 18 M_4DX_00001 C6 H6 SING 19 M_4DX_00001 C6 H6A SING 20 M_4DX_00001 C7 H7 SING 21 M_4DX_00001 O8 HO8 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4DX_00001 SMILES CC1CCCCC1O M_4DX_00001 SMILES_CANONICAL 'C[C@H]1CCCC[C@@H]1O' M_4DX_00001 InChI 'InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7-/m0/s1' M_4DX_00001 InChIKey NDVWOBYBJYUSMF-BQBZGAKWSA-N # _pdbx_chem_comp_model_audit.model_id M_4DX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4FT_00001 # _pdbx_chem_comp_model.id M_4FT_00001 _pdbx_chem_comp_model.comp_id 4FT # _pdbx_chem_comp_model_reference.model_id M_4FT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CALJUW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4FT_00001 experiment_temperature 190.0 M_4FT_00001 publication_doi 10.1107/S0108270111044829 M_4FT_00001 r_factor 3.66 M_4FT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4FT_00001 C4 C 0 4.500 11.691 4.561 1 M_4FT_00001 C5 C 0 3.531 11.921 3.542 2 M_4FT_00001 C6 C 0 2.721 13.047 3.707 3 M_4FT_00001 C7 C 0 1.728 13.347 2.755 4 M_4FT_00001 C8 C 0 1.583 12.538 1.651 5 M_4FT_00001 C9 C 0 2.405 11.429 1.472 6 M_4FT_00001 C10 C 0 3.363 11.107 2.406 7 M_4FT_00001 N3 N 0 4.661 12.481 5.588 8 M_4FT_00001 N2 N 0 3.900 13.597 5.759 9 M_4FT_00001 C1 C 0 2.981 13.845 4.859 10 M_4FT_00001 H1 H 0 5.056 10.924 4.489 11 M_4FT_00001 H2 H 0 1.163 14.100 2.874 12 M_4FT_00001 H3 H 0 0.915 12.738 1.005 13 M_4FT_00001 H4 H 0 2.303 10.890 0.697 14 M_4FT_00001 H5 H 0 3.908 10.338 2.284 15 M_4FT_00001 H6 H 0 2.445 14.620 4.984 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4FT_00001 C7 C8 DOUB 1 M_4FT_00001 C7 C6 SING 2 M_4FT_00001 C8 C9 SING 3 M_4FT_00001 C1 C6 DOUB 4 M_4FT_00001 C1 N2 SING 5 M_4FT_00001 C6 C5 SING 6 M_4FT_00001 N2 N3 DOUB 7 M_4FT_00001 C9 C10 DOUB 8 M_4FT_00001 C5 C10 SING 9 M_4FT_00001 C5 C4 DOUB 10 M_4FT_00001 N3 C4 SING 11 M_4FT_00001 C4 H1 SING 12 M_4FT_00001 C7 H2 SING 13 M_4FT_00001 C8 H3 SING 14 M_4FT_00001 C9 H4 SING 15 M_4FT_00001 C10 H5 SING 16 M_4FT_00001 C1 H6 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4FT_00001 SMILES c1ccc2cnncc2c1 M_4FT_00001 SMILES_CANONICAL c1ccc2cnncc2c1 M_4FT_00001 InChI 'InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H' M_4FT_00001 InChIKey LFSXCDWNBUNEEM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4FT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4HB_00001 # _pdbx_chem_comp_model.id M_4HB_00001 _pdbx_chem_comp_model.comp_id 4HB # _pdbx_chem_comp_model_reference.model_id M_4HB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LIPXUD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4HB_00001 experiment_temperature 295.0 M_4HB_00001 publication_doi 10.1107/S0108768199002657 M_4HB_00001 r_factor 3.34 M_4HB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4HB_00001 CA1 C 0 3.416 3.599 0.469 1 M_4HB_00001 CA2 C 0 4.437 4.506 0.214 2 M_4HB_00001 CA3 C 0 4.720 5.559 1.051 3 M_4HB_00001 CA4 C 0 3.950 5.775 2.179 4 M_4HB_00001 OA4 O 0 4.122 6.856 2.994 5 M_4HB_00001 CA5 C 0 2.966 4.869 2.484 6 M_4HB_00001 CA6 C 0 2.709 3.805 1.649 7 M_4HB_00001 CB1 C 0 3.099 2.494 -0.469 8 M_4HB_00001 CB2 C 0 3.806 2.288 -1.649 9 M_4HB_00001 CB3 C 0 3.548 1.224 -2.484 10 M_4HB_00001 CB4 C 0 2.565 0.318 -2.179 11 M_4HB_00001 CB5 C 0 1.794 0.534 -1.051 12 M_4HB_00001 CB6 C 0 2.077 1.587 -0.214 13 M_4HB_00001 OAM O 0 2.393 -0.763 -2.994 14 M_4HB_00001 HA2 H 0 4.950 4.396 -0.554 15 M_4HB_00001 HA6 H 0 2.039 3.204 1.881 16 M_4HB_00001 HA3 H 0 5.432 6.127 0.859 17 M_4HB_00001 HA4 H 0 4.648 7.380 2.646 18 M_4HB_00001 HA5 H 0 2.468 4.975 3.263 19 M_4HB_00001 HB2 H 0 4.476 2.889 -1.881 20 M_4HB_00001 HB6 H 0 1.564 1.698 0.554 21 M_4HB_00001 HB3 H 0 4.046 1.119 -3.263 22 M_4HB_00001 HB5 H 0 1.083 -0.034 -0.859 23 M_4HB_00001 HAM H 0 1.867 -1.287 -2.646 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4HB_00001 CA1 CA2 SING 1 M_4HB_00001 CA1 CA6 DOUB 2 M_4HB_00001 CA1 CB1 SING 3 M_4HB_00001 CA2 CA3 DOUB 4 M_4HB_00001 CA3 CA4 SING 5 M_4HB_00001 CA4 OA4 SING 6 M_4HB_00001 CA4 CA5 DOUB 7 M_4HB_00001 CA5 CA6 SING 8 M_4HB_00001 CB1 CB2 SING 9 M_4HB_00001 CB1 CB6 DOUB 10 M_4HB_00001 CB2 CB3 DOUB 11 M_4HB_00001 CB3 CB4 SING 12 M_4HB_00001 CB4 CB5 DOUB 13 M_4HB_00001 CB4 OAM SING 14 M_4HB_00001 CB5 CB6 SING 15 M_4HB_00001 CA2 HA2 SING 16 M_4HB_00001 CA6 HA6 SING 17 M_4HB_00001 CA3 HA3 SING 18 M_4HB_00001 OA4 HA4 SING 19 M_4HB_00001 CA5 HA5 SING 20 M_4HB_00001 CB2 HB2 SING 21 M_4HB_00001 CB6 HB6 SING 22 M_4HB_00001 CB3 HB3 SING 23 M_4HB_00001 CB5 HB5 SING 24 M_4HB_00001 OAM HAM SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4HB_00001 SMILES 'c1cc(ccc1c2ccc(cc2)O)O' M_4HB_00001 SMILES_CANONICAL 'c1cc(ccc1c2ccc(cc2)O)O' M_4HB_00001 InChI 'InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H' M_4HB_00001 InChIKey VCCBEIPGXKNHFW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4HB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4HC_00001 # _pdbx_chem_comp_model.id M_4HC_00001 _pdbx_chem_comp_model.comp_id 4HC # _pdbx_chem_comp_model_reference.model_id M_4HC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HOXCUM01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4HC_00001 experiment_temperature 295.0 M_4HC_00001 publication_doi None M_4HC_00001 r_factor 3.4 M_4HC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4HC_00001 CA C 0 6.024 4.014 4.723 1 M_4HC_00001 CA2 C 0 5.942 4.839 5.869 2 M_4HC_00001 CA4 C 0 5.938 2.882 7.238 3 M_4HC_00001 CA5 C 0 5.999 2.047 6.136 4 M_4HC_00001 CA6 C 0 6.032 2.666 4.834 5 M_4HC_00001 CD1 C 0 5.911 2.372 8.532 6 M_4HC_00001 CD2 C 0 5.948 1.015 8.701 7 M_4HC_00001 CD3 C 0 6.014 0.161 7.623 8 M_4HC_00001 CD4 C 0 6.037 0.661 6.337 9 M_4HC_00001 OA2 O 0 5.888 6.060 5.886 10 M_4HC_00001 OA3 O 0 5.899 4.249 7.104 11 M_4HC_00001 OA6 O 0 6.071 1.829 3.810 12 M_4HC_00001 HA H 0 6.029 4.419 3.886 13 M_4HC_00001 HD1 H 0 5.849 3.003 9.266 14 M_4HC_00001 HD2 H 0 5.967 0.643 9.557 15 M_4HC_00001 HD3 H 0 6.077 -0.733 7.760 16 M_4HC_00001 HD4 H 0 6.098 0.050 5.550 17 M_4HC_00001 HA6 H 0 6.133 2.220 3.024 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4HC_00001 CA CA2 SING 1 M_4HC_00001 CA CA6 DOUB 2 M_4HC_00001 CA HA SING 3 M_4HC_00001 CA2 OA2 DOUB 4 M_4HC_00001 CA2 OA3 SING 5 M_4HC_00001 CA4 CA5 DOUB 6 M_4HC_00001 CA4 CD1 SING 7 M_4HC_00001 CA4 OA3 SING 8 M_4HC_00001 CA5 CA6 SING 9 M_4HC_00001 CA5 CD4 SING 10 M_4HC_00001 CA6 OA6 SING 11 M_4HC_00001 CD1 CD2 DOUB 12 M_4HC_00001 CD1 HD1 SING 13 M_4HC_00001 CD2 CD3 SING 14 M_4HC_00001 CD2 HD2 SING 15 M_4HC_00001 CD3 CD4 DOUB 16 M_4HC_00001 CD3 HD3 SING 17 M_4HC_00001 CD4 HD4 SING 18 M_4HC_00001 OA6 HA6 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4HC_00001 SMILES 'c1ccc2c(c1)c(cc(=O)o2)O' M_4HC_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(cc(=O)o2)O' M_4HC_00001 InChI 'InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H' M_4HC_00001 InChIKey VXIXUWQIVKSKSA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4HC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4HP_00001 # _pdbx_chem_comp_model.id M_4HP_00001 _pdbx_chem_comp_model.comp_id 4HP # _pdbx_chem_comp_model_reference.model_id M_4HP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code APAXUL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4HP_00001 experiment_temperature 296.0 M_4HP_00001 publication_doi None M_4HP_00001 r_factor 3.88 M_4HP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4HP_00001 C8 C 0 7.989 10.942 4.719 1 M_4HP_00001 O1 O 0 7.855 10.060 5.519 2 M_4HP_00001 O2 O 0 7.118 11.911 4.567 3 M_4HP_00001 C7 C 0 9.170 11.072 3.812 4 M_4HP_00001 C1 C 0 9.602 9.741 3.234 5 M_4HP_00001 C2 C 0 9.219 9.358 1.967 6 M_4HP_00001 C3 C 0 9.611 8.137 1.421 7 M_4HP_00001 C4 C 0 10.376 7.276 2.186 8 M_4HP_00001 C5 C 0 10.770 7.657 3.433 9 M_4HP_00001 C6 C 0 10.373 8.871 3.943 10 M_4HP_00001 O4 O 0 10.796 6.069 1.709 11 M_4HP_00001 HO2 H 0 6.354 11.812 5.146 12 M_4HP_00001 H71 H 0 8.947 11.677 3.086 13 M_4HP_00001 H72 H 0 9.909 11.459 4.306 14 M_4HP_00001 H2 H 0 8.685 9.929 1.463 15 M_4HP_00001 H3 H 0 9.360 7.903 0.558 16 M_4HP_00001 H5 H 0 11.309 7.094 3.941 17 M_4HP_00001 H6 H 0 10.641 9.105 4.801 18 M_4HP_00001 HO4 H 0 10.281 5.810 1.127 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4HP_00001 C8 O1 DOUB 1 M_4HP_00001 C8 O2 SING 2 M_4HP_00001 C8 C7 SING 3 M_4HP_00001 O2 HO2 SING 4 M_4HP_00001 C7 C1 SING 5 M_4HP_00001 C7 H71 SING 6 M_4HP_00001 C7 H72 SING 7 M_4HP_00001 C1 C2 SING 8 M_4HP_00001 C1 C6 DOUB 9 M_4HP_00001 C2 C3 DOUB 10 M_4HP_00001 C2 H2 SING 11 M_4HP_00001 C3 C4 SING 12 M_4HP_00001 C3 H3 SING 13 M_4HP_00001 C4 C5 DOUB 14 M_4HP_00001 C4 O4 SING 15 M_4HP_00001 C5 C6 SING 16 M_4HP_00001 C5 H5 SING 17 M_4HP_00001 C6 H6 SING 18 M_4HP_00001 O4 HO4 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4HP_00001 SMILES 'c1cc(ccc1CC(=O)O)O' M_4HP_00001 SMILES_CANONICAL 'c1cc(ccc1CC(=O)O)O' M_4HP_00001 InChI 'InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)' M_4HP_00001 InChIKey XQXPVVBIMDBYFF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4HP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4HY_00001 # _pdbx_chem_comp_model.id M_4HY_00001 _pdbx_chem_comp_model.comp_id 4HY # _pdbx_chem_comp_model_reference.model_id M_4HY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ITYAEA10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4HY_00001 experiment_temperature 295.0 M_4HY_00001 publication_doi 10.1021/jm00222a018 M_4HY_00001 r_factor 10.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4HY_00001 C1 C 0 19.263 1.771 23.007 1 M_4HY_00001 C2 C 0 23.567 -0.770 21.793 2 M_4HY_00001 C3 C 0 19.150 0.538 22.506 3 M_4HY_00001 C4 C 0 24.495 -1.326 20.986 4 M_4HY_00001 C5 C 0 20.298 -0.103 21.947 5 M_4HY_00001 C6 C 0 25.501 -2.067 21.480 6 M_4HY_00001 C7 C 0 21.522 0.575 21.860 7 M_4HY_00001 C8 C 0 25.575 -2.303 22.861 8 M_4HY_00001 C9 C 0 21.582 1.874 22.314 9 M_4HY_00001 C10 C 0 24.608 -1.756 23.707 10 M_4HY_00001 C11 C 0 20.484 2.494 22.873 11 M_4HY_00001 C12 C 0 23.618 -0.949 23.167 12 M_4HY_00001 C13 C 0 18.065 2.449 23.575 13 M_4HY_00001 C14 C 0 17.325 3.404 22.572 14 M_4HY_00001 I1 I 0 20.153 -2.054 21.168 15 M_4HY_00001 I2 I 0 26.927 -2.836 20.186 16 M_4HY_00001 I3 I 0 23.328 2.998 21.946 17 M_4HY_00001 O3 O 0 17.358 3.052 21.374 18 M_4HY_00001 O2 O 0 22.566 -0.027 21.164 19 M_4HY_00001 O1 O 0 26.624 -3.090 23.364 20 M_4HY_00001 O4 O 0 16.695 4.390 23.040 21 M_4HY_00001 HC31 H 0 18.197 0.030 22.523 22 M_4HY_00001 HC41 H 0 24.428 -1.172 19.920 23 M_4HY_00001 H101 H 0 24.630 -1.959 24.768 24 M_4HY_00001 H111 H 0 20.549 3.519 23.206 25 M_4HY_00001 H121 H 0 22.897 -0.465 23.809 26 M_4HY_00001 H131 H 0 18.385 3.043 24.444 27 M_4HY_00001 H132 H 0 17.354 1.675 23.902 28 M_4HY_00001 HO11 H 0 26.543 -3.162 24.307 29 M_4HY_00001 HO41 H 0 16.238 4.837 22.337 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4HY_00001 C1 C3 DOUB 1 M_4HY_00001 C1 C11 SING 2 M_4HY_00001 C1 C13 SING 3 M_4HY_00001 C2 C4 DOUB 4 M_4HY_00001 C2 C12 SING 5 M_4HY_00001 C2 O2 SING 6 M_4HY_00001 C3 C5 SING 7 M_4HY_00001 C3 HC31 SING 8 M_4HY_00001 C4 C6 SING 9 M_4HY_00001 C4 HC41 SING 10 M_4HY_00001 C5 C7 DOUB 11 M_4HY_00001 C5 I1 SING 12 M_4HY_00001 C6 C8 DOUB 13 M_4HY_00001 C6 I2 SING 14 M_4HY_00001 C7 C9 SING 15 M_4HY_00001 C7 O2 SING 16 M_4HY_00001 C8 C10 SING 17 M_4HY_00001 C8 O1 SING 18 M_4HY_00001 C9 C11 DOUB 19 M_4HY_00001 C9 I3 SING 20 M_4HY_00001 C10 C12 DOUB 21 M_4HY_00001 C10 H101 SING 22 M_4HY_00001 C11 H111 SING 23 M_4HY_00001 C12 H121 SING 24 M_4HY_00001 C13 C14 SING 25 M_4HY_00001 C13 H131 SING 26 M_4HY_00001 C13 H132 SING 27 M_4HY_00001 C14 O3 DOUB 28 M_4HY_00001 C14 O4 SING 29 M_4HY_00001 O1 HO11 SING 30 M_4HY_00001 O4 HO41 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4HY_00001 SMILES 'c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O' M_4HY_00001 SMILES_CANONICAL 'c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O' M_4HY_00001 InChI ;InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) ; M_4HY_00001 InChIKey UOWZUVNAGUAEQC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4HY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4I5_00001 # _pdbx_chem_comp_model.id M_4I5_00001 _pdbx_chem_comp_model.comp_id 4I5 # _pdbx_chem_comp_model_reference.model_id M_4I5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEDPUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4I5_00001 experiment_temperature 100.0 M_4I5_00001 publication_doi 10.1021/jm050522v M_4I5_00001 r_factor 6.14 M_4I5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4I5_00001 C1 C 0 -2.387 25.493 13.438 1 M_4I5_00001 N1 N 0 -7.873 22.556 12.096 2 M_4I5_00001 O1 O 0 -8.307 20.928 10.639 3 M_4I5_00001 CL1 CL 0 -1.656 26.898 14.166 4 M_4I5_00001 C2 C 0 -1.841 24.218 13.726 5 M_4I5_00001 N2 N 0 -4.332 22.336 11.704 6 M_4I5_00001 C3 C 0 -2.389 23.062 13.216 7 M_4I5_00001 C4 C 0 -3.573 23.266 12.361 8 M_4I5_00001 C5 C 0 -4.100 24.523 12.099 9 M_4I5_00001 C6 C 0 -3.519 25.683 12.671 10 M_4I5_00001 C7 C 0 -5.240 24.360 11.246 11 M_4I5_00001 C8 C 0 -5.328 22.989 11.018 12 M_4I5_00001 C9 C 0 -6.307 22.184 10.222 13 M_4I5_00001 C10 C 0 -6.672 22.786 8.921 14 M_4I5_00001 C11 C 0 -7.369 24.110 8.913 15 M_4I5_00001 C12 C 0 -6.525 25.336 9.314 16 M_4I5_00001 C13 C 0 -6.111 25.451 10.711 17 M_4I5_00001 C14 C 0 -7.571 21.829 11.011 18 M_4I5_00001 HN1 H 0 -8.610 22.388 12.547 19 M_4I5_00001 HN1A H 0 -7.336 23.202 12.355 20 M_4I5_00001 H2 H 0 -1.076 24.157 14.287 21 M_4I5_00001 HN2 H 0 -4.203 21.465 11.721 22 M_4I5_00001 H3 H 0 -2.031 22.202 13.400 23 M_4I5_00001 H6 H 0 -3.890 26.547 12.533 24 M_4I5_00001 H9 H 0 -5.854 21.316 10.012 25 M_4I5_00001 H10 H 0 -5.841 22.882 8.391 26 M_4I5_00001 H10A H 0 -7.250 22.141 8.441 27 M_4I5_00001 H11 H 0 -7.725 24.266 8.003 28 M_4I5_00001 H11A H 0 -8.142 24.054 9.528 29 M_4I5_00001 H12 H 0 -7.040 26.148 9.081 30 M_4I5_00001 H12A H 0 -5.708 25.337 8.755 31 M_4I5_00001 H13 H 0 -6.926 25.497 11.272 32 M_4I5_00001 H13A H 0 -5.630 26.309 10.821 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4I5_00001 C1 CL1 SING 1 M_4I5_00001 C1 C2 DOUB 2 M_4I5_00001 C1 C6 SING 3 M_4I5_00001 N1 C14 SING 4 M_4I5_00001 O1 C14 DOUB 5 M_4I5_00001 C2 C3 SING 6 M_4I5_00001 N2 C4 SING 7 M_4I5_00001 N2 C8 SING 8 M_4I5_00001 C3 C4 DOUB 9 M_4I5_00001 C4 C5 SING 10 M_4I5_00001 C5 C6 DOUB 11 M_4I5_00001 C5 C7 SING 12 M_4I5_00001 C7 C8 DOUB 13 M_4I5_00001 C7 C13 SING 14 M_4I5_00001 C8 C9 SING 15 M_4I5_00001 C9 C10 SING 16 M_4I5_00001 C9 C14 SING 17 M_4I5_00001 C10 C11 SING 18 M_4I5_00001 C11 C12 SING 19 M_4I5_00001 C12 C13 SING 20 M_4I5_00001 N1 HN1 SING 21 M_4I5_00001 N1 HN1A SING 22 M_4I5_00001 C2 H2 SING 23 M_4I5_00001 N2 HN2 SING 24 M_4I5_00001 C3 H3 SING 25 M_4I5_00001 C6 H6 SING 26 M_4I5_00001 C9 H9 SING 27 M_4I5_00001 C10 H10 SING 28 M_4I5_00001 C10 H10A SING 29 M_4I5_00001 C11 H11 SING 30 M_4I5_00001 C11 H11A SING 31 M_4I5_00001 C12 H12 SING 32 M_4I5_00001 C12 H12A SING 33 M_4I5_00001 C13 H13 SING 34 M_4I5_00001 C13 H13A SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4I5_00001 SMILES 'c1cc2c(cc1Cl)c3c([nH]2)C(CCCC3)C(=O)N' M_4I5_00001 SMILES_CANONICAL 'c1cc2c(cc1Cl)c3c([nH]2)[C@H](CCCC3)C(=O)N' M_4I5_00001 InChI ;InChI=1S/C14H15ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,10,17H,1-4H2,(H2,16,18)/t10-/m0/s1 ; M_4I5_00001 InChIKey ABIVOOWWGYJNLV-JTQLQIEISA-N # _pdbx_chem_comp_model_audit.model_id M_4I5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4LV_00001 # _pdbx_chem_comp_model.id M_4LV_00001 _pdbx_chem_comp_model.comp_id 4LV # _pdbx_chem_comp_model_reference.model_id M_4LV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BEJVOB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4LV_00001 experiment_temperature 295.0 M_4LV_00001 publication_doi 10.1107/S0567740882005718 M_4LV_00001 r_factor 4.1 M_4LV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4LV_00001 C1 C 0 -0.362 -2.038 3.722 1 M_4LV_00001 O O 0 -0.558 0.834 1.417 2 M_4LV_00001 C C 0 -0.432 -0.368 1.837 3 M_4LV_00001 OXT O 0 -0.110 -1.305 1.078 4 M_4LV_00001 CA C 0 -0.646 -0.641 3.284 5 M_4LV_00001 CB C 0 -1.061 0.384 4.036 6 M_4LV_00001 CG C 0 -1.314 0.489 5.478 7 M_4LV_00001 CD2 C 0 -1.161 -0.528 6.397 8 M_4LV_00001 CE2 C 0 -1.383 -0.300 7.751 9 M_4LV_00001 CZ C 0 -1.771 0.924 8.195 10 M_4LV_00001 CE1 C 0 -1.944 1.945 7.309 11 M_4LV_00001 CD1 C 0 -1.728 1.728 5.941 12 M_4LV_00001 H1 H 0 0.194 -2.016 4.317 13 M_4LV_00001 H2 H 0 -0.048 -2.589 3.013 14 M_4LV_00001 H3 H 0 -1.014 -2.451 4.307 15 M_4LV_00001 H4 H 0 -0.188 1.008 0.237 16 M_4LV_00001 H5 H 0 -1.250 1.271 3.566 17 M_4LV_00001 H6 H 0 -0.975 -1.443 6.154 18 M_4LV_00001 H7 H 0 -1.288 -1.054 8.308 19 M_4LV_00001 H8 H 0 -1.838 1.065 9.266 20 M_4LV_00001 H9 H 0 -2.423 2.909 7.439 21 M_4LV_00001 H10 H 0 -1.890 2.508 5.285 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4LV_00001 OXT C DOUB 1 M_4LV_00001 O C SING 2 M_4LV_00001 C CA SING 3 M_4LV_00001 C1 CA SING 4 M_4LV_00001 CA CB DOUB 5 M_4LV_00001 CB CG SING 6 M_4LV_00001 CD2 CE2 DOUB 7 M_4LV_00001 CD2 CG SING 8 M_4LV_00001 CE2 CZ SING 9 M_4LV_00001 CG CD1 DOUB 10 M_4LV_00001 CZ CE1 DOUB 11 M_4LV_00001 CD1 CE1 SING 12 M_4LV_00001 C1 H1 SING 13 M_4LV_00001 C1 H2 SING 14 M_4LV_00001 C1 H3 SING 15 M_4LV_00001 O H4 SING 16 M_4LV_00001 CB H5 SING 17 M_4LV_00001 CD2 H6 SING 18 M_4LV_00001 CE2 H7 SING 19 M_4LV_00001 CZ H8 SING 20 M_4LV_00001 CE1 H9 SING 21 M_4LV_00001 CD1 H10 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4LV_00001 SMILES 'CC(=Cc1ccccc1)C(=O)O' M_4LV_00001 SMILES_CANONICAL 'C/C(=C\c1ccccc1)/C(=O)O' M_4LV_00001 InChI 'InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+' M_4LV_00001 InChIKey XNCRUNXWPDJHGV-BQYQJAHWSA-N # _pdbx_chem_comp_model_audit.model_id M_4LV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4MA_00001 # _pdbx_chem_comp_model.id M_4MA_00001 _pdbx_chem_comp_model.comp_id 4MA # _pdbx_chem_comp_model_reference.model_id M_4MA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PTOLIC01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4MA_00001 experiment_temperature 100.0 M_4MA_00001 publication_doi 10.1021/cg101540y M_4MA_00001 r_factor 2.1 M_4MA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4MA_00001 O1 O 0 1.302 5.206 0.274 1 M_4MA_00001 C7 C 0 0.811 5.474 1.449 2 M_4MA_00001 O2 O 0 0.002 6.405 1.642 3 M_4MA_00001 C1 C 0 1.257 4.613 2.565 4 M_4MA_00001 C2 C 0 2.094 3.518 2.331 5 M_4MA_00001 C3 C 0 2.500 2.714 3.395 6 M_4MA_00001 C4 C 0 2.088 2.996 4.703 7 M_4MA_00001 C8 C 0 2.537 2.139 5.855 8 M_4MA_00001 C5 C 0 1.245 4.091 4.922 9 M_4MA_00001 C6 C 0 0.827 4.894 3.864 10 M_4MA_00001 HO1 H 0 0.940 5.848 -0.351 11 M_4MA_00001 H2 H 0 2.423 3.278 1.431 12 M_4MA_00001 H3 H 0 3.106 1.854 3.171 13 M_4MA_00001 H81 H 0 2.864 1.182 5.540 14 M_4MA_00001 H82 H 0 1.712 1.912 6.479 15 M_4MA_00001 H83 H 0 3.255 2.648 6.444 16 M_4MA_00001 H5 H 0 0.867 4.328 5.902 17 M_4MA_00001 H6 H 0 0.233 5.670 4.076 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4MA_00001 O1 C7 SING 1 M_4MA_00001 O1 HO1 SING 2 M_4MA_00001 C7 O2 DOUB 3 M_4MA_00001 C7 C1 SING 4 M_4MA_00001 C1 C2 SING 5 M_4MA_00001 C1 C6 DOUB 6 M_4MA_00001 C2 C3 DOUB 7 M_4MA_00001 C2 H2 SING 8 M_4MA_00001 C3 C4 SING 9 M_4MA_00001 C3 H3 SING 10 M_4MA_00001 C4 C8 SING 11 M_4MA_00001 C4 C5 DOUB 12 M_4MA_00001 C8 H81 SING 13 M_4MA_00001 C8 H82 SING 14 M_4MA_00001 C8 H83 SING 15 M_4MA_00001 C5 C6 SING 16 M_4MA_00001 C5 H5 SING 17 M_4MA_00001 C6 H6 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4MA_00001 SMILES 'Cc1ccc(cc1)C(=O)O' M_4MA_00001 SMILES_CANONICAL 'Cc1ccc(cc1)C(=O)O' M_4MA_00001 InChI 'InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)' M_4MA_00001 InChIKey LPNBBFKOUUSUDB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4MA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4MN_00001 # _pdbx_chem_comp_model.id M_4MN_00001 _pdbx_chem_comp_model.comp_id 4MN # _pdbx_chem_comp_model_reference.model_id M_4MN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GOVRAK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4MN_00001 experiment_temperature 295.0 M_4MN_00001 publication_doi None M_4MN_00001 r_factor 4.5 M_4MN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4MN_00001 N1 N 0 3.574 -0.596 -3.493 1 M_4MN_00001 C5 C 0 2.681 -0.517 -2.407 2 M_4MN_00001 C6 C 0 1.451 0.103 -2.535 3 M_4MN_00001 C4 C 0 3.007 -1.105 -1.170 4 M_4MN_00001 C3 C 0 2.133 -1.002 -0.143 5 M_4MN_00001 C2 C 0 0.937 -0.358 -0.238 6 M_4MN_00001 C1 C 0 -0.023 -0.207 0.981 7 M_4MN_00001 C7 C 0 0.608 0.167 -1.445 8 M_4MN_00001 H11N H 0 3.222 0.213 -4.177 9 M_4MN_00001 H12N H 0 4.490 -0.757 -3.130 10 M_4MN_00001 H6 H 0 1.176 0.476 -3.359 11 M_4MN_00001 H4 H 0 3.922 -1.524 -1.016 12 M_4MN_00001 H7 H 0 -0.227 0.612 -1.543 13 M_4MN_00001 H3 H 0 2.377 -1.401 0.689 14 M_4MN_00001 H11C H 0 -0.862 -0.531 0.748 15 M_4MN_00001 H12C H 0 0.348 -0.582 1.717 16 M_4MN_00001 H13C H 0 -0.108 0.774 1.117 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4MN_00001 N1 C5 SING 1 M_4MN_00001 C5 C6 SING 2 M_4MN_00001 C5 C4 DOUB 3 M_4MN_00001 C6 C7 DOUB 4 M_4MN_00001 C4 C3 SING 5 M_4MN_00001 C3 C2 DOUB 6 M_4MN_00001 C2 C1 SING 7 M_4MN_00001 C2 C7 SING 8 M_4MN_00001 N1 H11N SING 9 M_4MN_00001 N1 H12N SING 10 M_4MN_00001 C6 H6 SING 11 M_4MN_00001 C4 H4 SING 12 M_4MN_00001 C7 H7 SING 13 M_4MN_00001 C3 H3 SING 14 M_4MN_00001 C1 H11C SING 15 M_4MN_00001 C1 H12C SING 16 M_4MN_00001 C1 H13C SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4MN_00001 SMILES 'Cc1ccc(cc1)N' M_4MN_00001 SMILES_CANONICAL 'Cc1ccc(cc1)N' M_4MN_00001 InChI 'InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3' M_4MN_00001 InChIKey RZXMPPFPUUCRFN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4MN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4MP_00001 # _pdbx_chem_comp_model.id M_4MP_00001 _pdbx_chem_comp_model.comp_id 4MP # _pdbx_chem_comp_model_reference.model_id M_4MP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIJVOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4MP_00001 experiment_temperature 295.0 M_4MP_00001 publication_doi '10.1016/0022-2860(87)80070-4' M_4MP_00001 r_factor 6.9 M_4MP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4MP_00001 O1 O 0 6.449 1.090 -0.680 1 M_4MP_00001 O2 O 0 3.578 3.224 1.321 2 M_4MP_00001 O3 O 0 1.830 0.176 -3.941 3 M_4MP_00001 N1 N 0 5.301 1.773 1.217 4 M_4MP_00001 C1 C 0 6.372 1.217 0.511 5 M_4MP_00001 C2 C 0 7.416 0.861 1.518 6 M_4MP_00001 C3 C 0 6.910 1.238 2.819 7 M_4MP_00001 C4 C 0 5.649 1.990 2.636 8 M_4MP_00001 C5 C 0 4.143 2.340 0.703 9 M_4MP_00001 C6 C 0 3.585 1.783 -0.557 10 M_4MP_00001 C7 C 0 2.964 2.648 -1.456 11 M_4MP_00001 C8 C 0 2.355 2.142 -2.605 12 M_4MP_00001 C9 C 0 2.367 0.769 -2.853 13 M_4MP_00001 C10 C 0 2.990 -0.097 -1.953 14 M_4MP_00001 C11 C 0 3.598 0.410 -0.805 15 M_4MP_00001 C12 C 0 1.134 1.025 -4.879 16 M_4MP_00001 H21 H 0 7.748 -0.172 1.483 17 M_4MP_00001 H22 H 0 8.255 1.510 1.330 18 M_4MP_00001 H31 H 0 7.549 1.893 3.378 19 M_4MP_00001 H32 H 0 6.748 0.325 3.371 20 M_4MP_00001 H41 H 0 5.717 3.049 2.813 21 M_4MP_00001 H42 H 0 4.879 1.567 3.272 22 M_4MP_00001 H7 H 0 2.948 3.708 -1.263 23 M_4MP_00001 H8 H 0 1.878 2.810 -3.298 24 M_4MP_00001 H10 H 0 3.000 -1.156 -2.148 25 M_4MP_00001 H11 H 0 4.085 -0.258 -0.106 26 M_4MP_00001 H121 H 0 0.296 1.491 -4.442 27 M_4MP_00001 H122 H 0 1.765 1.787 -5.340 28 M_4MP_00001 H123 H 0 0.923 0.488 -5.479 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4MP_00001 O1 C1 DOUB 1 M_4MP_00001 O2 C5 DOUB 2 M_4MP_00001 O3 C9 SING 3 M_4MP_00001 O3 C12 SING 4 M_4MP_00001 N1 C1 SING 5 M_4MP_00001 N1 C4 SING 6 M_4MP_00001 N1 C5 SING 7 M_4MP_00001 C1 C2 SING 8 M_4MP_00001 C2 C3 SING 9 M_4MP_00001 C2 H21 SING 10 M_4MP_00001 C2 H22 SING 11 M_4MP_00001 C3 C4 SING 12 M_4MP_00001 C3 H31 SING 13 M_4MP_00001 C3 H32 SING 14 M_4MP_00001 C4 H41 SING 15 M_4MP_00001 C4 H42 SING 16 M_4MP_00001 C5 C6 SING 17 M_4MP_00001 C6 C7 DOUB 18 M_4MP_00001 C6 C11 SING 19 M_4MP_00001 C7 C8 SING 20 M_4MP_00001 C7 H7 SING 21 M_4MP_00001 C8 C9 DOUB 22 M_4MP_00001 C8 H8 SING 23 M_4MP_00001 C9 C10 SING 24 M_4MP_00001 C10 C11 DOUB 25 M_4MP_00001 C10 H10 SING 26 M_4MP_00001 C11 H11 SING 27 M_4MP_00001 C12 H121 SING 28 M_4MP_00001 C12 H122 SING 29 M_4MP_00001 C12 H123 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4MP_00001 SMILES 'COc1ccc(cc1)C(=O)N2CCCC2=O' M_4MP_00001 SMILES_CANONICAL 'COc1ccc(cc1)C(=O)N2CCCC2=O' M_4MP_00001 InChI ;InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 ; M_4MP_00001 InChIKey ZXNRTKGTQJPIJK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4MP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4MU_00001 # _pdbx_chem_comp_model.id M_4MU_00001 _pdbx_chem_comp_model.comp_id 4MU # _pdbx_chem_comp_model_reference.model_id M_4MU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MUMBEL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4MU_00001 experiment_temperature 298.0 M_4MU_00001 publication_doi 10.1107/S1600536807056085 M_4MU_00001 r_factor 3.75 M_4MU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4MU_00001 C5 C 0 2.213 2.373 5.055 1 M_4MU_00001 C6 C 0 1.976 1.706 6.225 2 M_4MU_00001 C7 C 0 0.903 0.826 6.323 3 M_4MU_00001 C2 C 0 -0.269 1.576 1.765 4 M_4MU_00001 C3 C 0 0.752 2.566 1.654 5 M_4MU_00001 C4 C 0 1.572 2.886 2.674 6 M_4MU_00001 O2 O 0 -1.036 1.247 0.881 7 M_4MU_00001 O1 O 0 -0.427 0.953 2.971 8 M_4MU_00001 CM4 C 0 2.599 3.969 2.545 9 M_4MU_00001 C4A C 0 1.420 2.177 3.921 10 M_4MU_00001 C8A C 0 0.392 1.240 4.041 11 M_4MU_00001 C8 C 0 0.115 0.574 5.217 12 M_4MU_00001 "O1'" O 0 0.672 0.265 7.529 13 M_4MU_00001 H5 H 0 2.922 2.974 5.013 14 M_4MU_00001 H6 H 0 2.533 1.842 6.957 15 M_4MU_00001 H3 H 0 0.856 3.010 0.844 16 M_4MU_00001 HM4 H 0 3.456 3.630 2.812 17 M_4MU_00001 HM4A H 0 2.357 4.708 3.107 18 M_4MU_00001 HM4B H 0 2.642 4.262 1.632 19 M_4MU_00001 H8 H 0 -0.589 -0.032 5.264 20 M_4MU_00001 "HO1'" H 0 0.015 -0.223 7.482 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4MU_00001 C5 C6 DOUB 1 M_4MU_00001 C5 C4A SING 2 M_4MU_00001 C6 C7 SING 3 M_4MU_00001 C7 C8 DOUB 4 M_4MU_00001 C7 "O1'" SING 5 M_4MU_00001 C2 C3 SING 6 M_4MU_00001 C2 O2 DOUB 7 M_4MU_00001 C2 O1 SING 8 M_4MU_00001 C3 C4 DOUB 9 M_4MU_00001 C4 CM4 SING 10 M_4MU_00001 C4 C4A SING 11 M_4MU_00001 O1 C8A SING 12 M_4MU_00001 C4A C8A DOUB 13 M_4MU_00001 C8A C8 SING 14 M_4MU_00001 C5 H5 SING 15 M_4MU_00001 C6 H6 SING 16 M_4MU_00001 C3 H3 SING 17 M_4MU_00001 CM4 HM4 SING 18 M_4MU_00001 CM4 HM4A SING 19 M_4MU_00001 CM4 HM4B SING 20 M_4MU_00001 C8 H8 SING 21 M_4MU_00001 "O1'" "HO1'" SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4MU_00001 SMILES 'Cc1cc(=O)oc2c1ccc(c2)O' M_4MU_00001 SMILES_CANONICAL 'Cc1cc(=O)oc2c1ccc(c2)O' M_4MU_00001 InChI 'InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3' M_4MU_00001 InChIKey HSHNITRMYYLLCV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4MU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4NE_00001 # _pdbx_chem_comp_model.id M_4NE_00001 _pdbx_chem_comp_model.comp_id 4NE # _pdbx_chem_comp_model_reference.model_id M_4NE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FINCIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4NE_00001 experiment_temperature 123.0 M_4NE_00001 publication_doi 10.5560/ZNB.2013-3033 M_4NE_00001 r_factor 1.56 M_4NE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4NE_00001 C10 C 0 0.181 -0.601 8.959 1 M_4NE_00001 C13 C 0 2.038 -3.441 7.064 2 M_4NE_00001 C15 C 0 -1.343 2.384 11.632 3 M_4NE_00001 C17 C 0 -2.909 4.108 12.613 4 M_4NE_00001 P01 P 1 0.375 0.455 10.409 5 M_4NE_00001 C02 C 0 0.860 -0.577 11.802 6 M_4NE_00001 C03 C 0 0.813 0.097 13.173 7 M_4NE_00001 C04 C 0 1.479 -0.759 14.244 8 M_4NE_00001 C05 C 0 1.350 -0.124 15.617 9 M_4NE_00001 C06 C 0 1.593 1.760 10.155 10 M_4NE_00001 C07 C 0 3.052 1.316 10.082 11 M_4NE_00001 C08 C 0 3.967 2.457 9.676 12 M_4NE_00001 C09 C 0 5.435 2.065 9.682 13 M_4NE_00001 C11 C 0 1.309 -1.573 8.618 14 M_4NE_00001 C12 C 0 0.926 -2.502 7.481 15 M_4NE_00001 C14 C 0 -1.237 1.218 10.649 16 M_4NE_00001 C16 C 0 -2.749 2.955 11.635 17 M_4NE_00001 H10 H 0 -0.017 -0.060 8.233 18 M_4NE_00001 H10A H 0 -0.605 -1.096 9.122 19 M_4NE_00001 H13 H 0 2.763 -2.934 6.769 20 M_4NE_00001 H13A H 0 2.323 -3.954 7.813 21 M_4NE_00001 H13B H 0 1.729 -4.035 6.358 22 M_4NE_00001 H15 H 0 -1.129 2.111 12.500 23 M_4NE_00001 H15A H 0 -0.734 3.046 11.381 24 M_4NE_00001 H17 H 0 -2.741 3.831 13.495 25 M_4NE_00001 H17A H 0 -3.795 4.462 12.591 26 M_4NE_00001 H17B H 0 -2.338 4.807 12.417 27 M_4NE_00001 H02 H 0 1.738 -0.897 11.644 28 M_4NE_00001 H02A H 0 0.319 -1.324 11.779 29 M_4NE_00001 H03 H 0 -0.102 0.252 13.406 30 M_4NE_00001 H03A H 0 1.237 0.937 13.154 31 M_4NE_00001 H04 H 0 2.382 -0.874 14.010 32 M_4NE_00001 H04A H 0 1.076 -1.655 14.241 33 M_4NE_00001 H05 H 0 0.408 -0.003 15.881 34 M_4NE_00001 H05A H 0 1.773 -0.635 16.256 35 M_4NE_00001 H05B H 0 1.762 0.720 15.675 36 M_4NE_00001 H06 H 0 1.332 2.174 9.410 37 M_4NE_00001 H06A H 0 1.472 2.359 10.843 38 M_4NE_00001 H07 H 0 3.313 0.954 10.881 39 M_4NE_00001 H07A H 0 3.132 0.620 9.502 40 M_4NE_00001 H08 H 0 3.740 2.717 8.811 41 M_4NE_00001 H08A H 0 3.807 3.170 10.285 42 M_4NE_00001 H09 H 0 5.699 1.772 10.485 43 M_4NE_00001 H09A H 0 5.618 1.404 9.071 44 M_4NE_00001 H09B H 0 5.973 2.815 9.413 45 M_4NE_00001 H11 H 0 2.038 -1.104 8.387 46 M_4NE_00001 H11A H 0 1.542 -2.057 9.396 47 M_4NE_00001 H12 H 0 0.624 -2.046 6.750 48 M_4NE_00001 H12A H 0 0.146 -3.030 7.779 49 M_4NE_00001 H14 H 0 -1.474 1.488 9.807 50 M_4NE_00001 H14A H 0 -1.790 0.525 10.879 51 M_4NE_00001 H16 H 0 -3.376 2.295 11.828 52 M_4NE_00001 H16A H 0 -2.974 3.259 10.756 53 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4NE_00001 C10 P01 SING 1 M_4NE_00001 C10 C11 SING 2 M_4NE_00001 C13 C12 SING 3 M_4NE_00001 C15 C14 SING 4 M_4NE_00001 C15 C16 SING 5 M_4NE_00001 C17 C16 SING 6 M_4NE_00001 P01 C02 SING 7 M_4NE_00001 P01 C06 SING 8 M_4NE_00001 P01 C14 SING 9 M_4NE_00001 C02 C03 SING 10 M_4NE_00001 C03 C04 SING 11 M_4NE_00001 C04 C05 SING 12 M_4NE_00001 C06 C07 SING 13 M_4NE_00001 C07 C08 SING 14 M_4NE_00001 C08 C09 SING 15 M_4NE_00001 C11 C12 SING 16 M_4NE_00001 C10 H10 SING 17 M_4NE_00001 C10 H10A SING 18 M_4NE_00001 C13 H13 SING 19 M_4NE_00001 C13 H13A SING 20 M_4NE_00001 C13 H13B SING 21 M_4NE_00001 C15 H15 SING 22 M_4NE_00001 C15 H15A SING 23 M_4NE_00001 C17 H17 SING 24 M_4NE_00001 C17 H17A SING 25 M_4NE_00001 C17 H17B SING 26 M_4NE_00001 C02 H02 SING 27 M_4NE_00001 C02 H02A SING 28 M_4NE_00001 C03 H03 SING 29 M_4NE_00001 C03 H03A SING 30 M_4NE_00001 C04 H04 SING 31 M_4NE_00001 C04 H04A SING 32 M_4NE_00001 C05 H05 SING 33 M_4NE_00001 C05 H05A SING 34 M_4NE_00001 C05 H05B SING 35 M_4NE_00001 C06 H06 SING 36 M_4NE_00001 C06 H06A SING 37 M_4NE_00001 C07 H07 SING 38 M_4NE_00001 C07 H07A SING 39 M_4NE_00001 C08 H08 SING 40 M_4NE_00001 C08 H08A SING 41 M_4NE_00001 C09 H09 SING 42 M_4NE_00001 C09 H09A SING 43 M_4NE_00001 C09 H09B SING 44 M_4NE_00001 C11 H11 SING 45 M_4NE_00001 C11 H11A SING 46 M_4NE_00001 C12 H12 SING 47 M_4NE_00001 C12 H12A SING 48 M_4NE_00001 C14 H14 SING 49 M_4NE_00001 C14 H14A SING 50 M_4NE_00001 C16 H16 SING 51 M_4NE_00001 C16 H16A SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4NE_00001 SMILES 'CCCC[P+](CCCC)(CCCC)CCCC' M_4NE_00001 SMILES_CANONICAL 'CCCC[P+](CCCC)(CCCC)CCCC' M_4NE_00001 InChI 'InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1' M_4NE_00001 InChIKey BJQWBACJIAKDTJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4NE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4NL_00001 # _pdbx_chem_comp_model.id M_4NL_00001 _pdbx_chem_comp_model.comp_id 4NL # _pdbx_chem_comp_model_reference.model_id M_4NL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMPHOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4NL_00001 experiment_temperature 295.0 M_4NL_00001 publication_doi 10.1039/p29940000925 M_4NL_00001 r_factor 4.3 M_4NL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4NL_00001 C2 C 0 3.379 6.272 -1.864 1 M_4NL_00001 C6 C 0 2.034 4.331 -2.226 2 M_4NL_00001 C3 C 0 3.116 6.194 -0.500 3 M_4NL_00001 C4 C 0 2.310 5.186 0.000 4 M_4NL_00001 C5 C 0 1.755 4.262 -0.868 5 M_4NL_00001 C1 C 0 2.851 5.332 -2.729 6 M_4NL_00001 N1 N 0 3.110 5.429 -4.143 7 M_4NL_00001 O1 O 0 2.086 5.153 1.361 8 M_4NL_00001 H2 H 0 3.478 6.846 0.091 9 M_4NL_00001 H6 H 0 2.856 4.678 -4.572 10 M_4NL_00001 H3 H 0 1.195 3.625 -0.518 11 M_4NL_00001 H5 H 0 1.702 4.425 1.632 12 M_4NL_00001 H4 H 0 1.612 3.641 -2.849 13 M_4NL_00001 H1 H 0 3.953 7.098 -2.150 14 M_4NL_00001 H7 H 0 4.043 5.573 -4.300 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4NL_00001 C2 C3 SING 1 M_4NL_00001 C2 H1 SING 2 M_4NL_00001 C2 C1 DOUB 3 M_4NL_00001 C6 C5 DOUB 4 M_4NL_00001 C6 C1 SING 5 M_4NL_00001 C6 H4 SING 6 M_4NL_00001 C3 H2 SING 7 M_4NL_00001 C3 C4 DOUB 8 M_4NL_00001 C4 O1 SING 9 M_4NL_00001 C4 C5 SING 10 M_4NL_00001 C5 H3 SING 11 M_4NL_00001 C1 N1 SING 12 M_4NL_00001 N1 H7 SING 13 M_4NL_00001 N1 H6 SING 14 M_4NL_00001 O1 H5 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4NL_00001 SMILES 'c1cc(ccc1N)O' M_4NL_00001 SMILES_CANONICAL 'c1cc(ccc1N)O' M_4NL_00001 InChI 'InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2' M_4NL_00001 InChIKey PLIKAWJENQZMHA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4NL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4OA_00001 # _pdbx_chem_comp_model.id M_4OA_00001 _pdbx_chem_comp_model.comp_id 4OA # _pdbx_chem_comp_model_reference.model_id M_4OA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LCHOLA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4OA_00001 experiment_temperature 295.0 M_4OA_00001 publication_doi 10.1107/S0567740876003142 M_4OA_00001 r_factor 4.9 M_4OA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4OA_00001 C1 C 0 3.004 -5.543 -11.448 1 M_4OA_00001 C10 C 0 2.508 -4.220 -10.864 2 M_4OA_00001 C11 C 0 3.177 -4.947 -8.492 3 M_4OA_00001 C12 C 0 2.753 -5.075 -7.016 4 M_4OA_00001 C13 C 0 2.304 -3.737 -6.438 5 M_4OA_00001 C14 C 0 1.155 -3.207 -7.361 6 M_4OA_00001 C15 C 0 0.597 -2.013 -6.585 7 M_4OA_00001 C16 C 0 0.768 -2.419 -5.096 8 M_4OA_00001 C17 C 0 1.534 -3.779 -5.096 9 M_4OA_00001 C18 C 0 3.487 -2.780 -6.368 10 M_4OA_00001 C19 C 0 3.634 -3.243 -11.014 11 M_4OA_00001 O1B O 0 -0.286 -7.062 -12.492 12 M_4OA_00001 C2 C 0 1.918 -6.643 -11.536 13 M_4OA_00001 C20 C 0 2.358 -3.980 -3.787 14 M_4OA_00001 C21 C 0 3.096 -5.325 -3.736 15 M_4OA_00001 C22 C 0 1.447 -3.780 -2.536 16 M_4OA_00001 C23 C 0 0.330 -4.802 -2.413 17 M_4OA_00001 C24 C 0 -0.559 -4.533 -1.261 18 M_4OA_00001 C3 C 0 0.777 -6.113 -12.423 19 M_4OA_00001 C4 C 0 0.660 -2.445 -11.135 20 M_4OA_00001 O4 O 0 -1.349 -5.547 -0.956 21 M_4OA_00001 O4A O 0 -0.659 -3.501 -0.632 22 M_4OA_00001 C5 C 0 1.270 -3.757 -11.705 23 M_4OA_00001 C6 C 0 0.223 -4.842 -11.866 24 M_4OA_00001 C7 C 0 0.364 -2.555 -9.638 25 M_4OA_00001 C8 C 0 1.548 -3.020 -8.816 26 M_4OA_00001 C9 C 0 2.077 -4.351 -9.378 27 M_4OA_00001 H1 H 0 3.594 -5.992 -10.926 28 M_4OA_00001 H1A H 0 3.315 -5.310 -12.533 29 M_4OA_00001 H11 H 0 3.438 -5.882 -8.810 30 M_4OA_00001 H11A H 0 3.839 -4.494 -8.462 31 M_4OA_00001 H12 H 0 2.062 -5.785 -6.909 32 M_4OA_00001 H12A H 0 3.363 -5.456 -6.588 33 M_4OA_00001 H14 H 0 0.490 -3.970 -7.311 34 M_4OA_00001 H15 H 0 -0.333 -1.778 -6.909 35 M_4OA_00001 H15A H 0 1.055 -1.218 -6.802 36 M_4OA_00001 H16 H 0 -0.020 -2.533 -4.579 37 M_4OA_00001 H16A H 0 0.783 -1.607 -4.526 38 M_4OA_00001 H17 H 0 0.905 -4.615 -5.195 39 M_4OA_00001 H18 H 0 3.723 -2.423 -7.177 40 M_4OA_00001 H18A H 0 3.227 -1.790 -5.918 41 M_4OA_00001 H18B H 0 4.098 -3.081 -5.650 42 M_4OA_00001 H19 H 0 4.186 -3.045 -10.899 43 M_4OA_00001 H19A H 0 3.444 -2.180 -10.899 44 M_4OA_00001 H19B H 0 3.723 -3.045 -12.184 45 M_4OA_00001 HO1B H 0 0.157 -8.025 -12.586 46 M_4OA_00001 H2 H 0 1.817 -6.771 -10.471 47 M_4OA_00001 H2A H 0 2.267 -7.441 -11.890 48 M_4OA_00001 H20 H 0 2.907 -3.118 -3.776 49 M_4OA_00001 H21 H 0 2.382 -6.162 -4.070 50 M_4OA_00001 H21A H 0 3.846 -5.273 -4.499 51 M_4OA_00001 H21B H 0 3.009 -5.712 -2.999 52 M_4OA_00001 H22 H 0 2.137 -3.787 -1.633 53 M_4OA_00001 H22A H 0 1.041 -2.850 -2.517 54 M_4OA_00001 H23 H 0 -0.347 -4.701 -3.187 55 M_4OA_00001 H23A H 0 0.511 -5.833 -2.330 56 M_4OA_00001 H3 H 0 1.007 -5.894 -13.363 57 M_4OA_00001 H4 H 0 -0.034 -2.168 -11.783 58 M_4OA_00001 H4A H 0 1.219 -1.595 -11.274 59 M_4OA_00001 HO4 H 0 -1.865 -5.407 -0.107 60 M_4OA_00001 H5 H 0 1.470 -3.483 -12.586 61 M_4OA_00001 H6 H 0 -0.014 -5.078 -10.899 62 M_4OA_00001 H6A H 0 -0.422 -4.494 -12.506 63 M_4OA_00001 H7 H 0 -0.259 -3.178 -9.560 64 M_4OA_00001 H7A H 0 0.034 -1.595 -9.346 65 M_4OA_00001 H8 H 0 2.280 -2.180 -8.837 66 M_4OA_00001 H9 H 0 1.327 -5.078 -9.239 67 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4OA_00001 C2 C1 SING 1 M_4OA_00001 C1 C10 SING 2 M_4OA_00001 C1 H1 SING 3 M_4OA_00001 C1 H1A SING 4 M_4OA_00001 C5 C10 SING 5 M_4OA_00001 C10 C9 SING 6 M_4OA_00001 C10 C19 SING 7 M_4OA_00001 C9 C11 SING 8 M_4OA_00001 C11 C12 SING 9 M_4OA_00001 C11 H11 SING 10 M_4OA_00001 C11 H11A SING 11 M_4OA_00001 C12 C13 SING 12 M_4OA_00001 C12 H12 SING 13 M_4OA_00001 C12 H12A SING 14 M_4OA_00001 C14 C13 SING 15 M_4OA_00001 C13 C17 SING 16 M_4OA_00001 C13 C18 SING 17 M_4OA_00001 C8 C14 SING 18 M_4OA_00001 C14 C15 SING 19 M_4OA_00001 C14 H14 SING 20 M_4OA_00001 C15 C16 SING 21 M_4OA_00001 C15 H15 SING 22 M_4OA_00001 C15 H15A SING 23 M_4OA_00001 C17 C16 SING 24 M_4OA_00001 C16 H16 SING 25 M_4OA_00001 C16 H16A SING 26 M_4OA_00001 C17 C20 SING 27 M_4OA_00001 C17 H17 SING 28 M_4OA_00001 C18 H18 SING 29 M_4OA_00001 C18 H18A SING 30 M_4OA_00001 C18 H18B SING 31 M_4OA_00001 C19 H19 SING 32 M_4OA_00001 C19 H19A SING 33 M_4OA_00001 C19 H19B SING 34 M_4OA_00001 O1B C3 SING 35 M_4OA_00001 O1B HO1B SING 36 M_4OA_00001 C3 C2 SING 37 M_4OA_00001 C2 H2 SING 38 M_4OA_00001 C2 H2A SING 39 M_4OA_00001 C21 C20 SING 40 M_4OA_00001 C20 C22 SING 41 M_4OA_00001 C20 H20 SING 42 M_4OA_00001 C21 H21 SING 43 M_4OA_00001 C21 H21A SING 44 M_4OA_00001 C21 H21B SING 45 M_4OA_00001 C23 C22 SING 46 M_4OA_00001 C22 H22 SING 47 M_4OA_00001 C22 H22A SING 48 M_4OA_00001 C23 C24 SING 49 M_4OA_00001 C23 H23 SING 50 M_4OA_00001 C23 H23A SING 51 M_4OA_00001 O4A C24 DOUB 52 M_4OA_00001 C24 O4 SING 53 M_4OA_00001 C3 C4 SING 54 M_4OA_00001 C3 H3 SING 55 M_4OA_00001 C4 C5 SING 56 M_4OA_00001 C4 H4 SING 57 M_4OA_00001 C4 H4A SING 58 M_4OA_00001 O4 HO4 SING 59 M_4OA_00001 C5 C6 SING 60 M_4OA_00001 C5 H5 SING 61 M_4OA_00001 C6 C7 SING 62 M_4OA_00001 C6 H6 SING 63 M_4OA_00001 C6 H6A SING 64 M_4OA_00001 C7 C8 SING 65 M_4OA_00001 C7 H7 SING 66 M_4OA_00001 C7 H7A SING 67 M_4OA_00001 C9 C8 SING 68 M_4OA_00001 C8 H8 SING 69 M_4OA_00001 C9 H9 SING 70 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4OA_00001 SMILES 'CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C' M_4OA_00001 SMILES_CANONICAL ;C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C ; M_4OA_00001 InChI ;InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 ; M_4OA_00001 InChIKey SMEROWZSTRWXGI-HVATVPOCSA-N # _pdbx_chem_comp_model_audit.model_id M_4OA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4OP_00001 # _pdbx_chem_comp_model.id M_4OP_00001 _pdbx_chem_comp_model.comp_id 4OP # _pdbx_chem_comp_model_reference.model_id M_4OP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GOJMIB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4OP_00001 experiment_temperature 295.0 M_4OP_00001 publication_doi 10.1107/S0108270188008571 M_4OP_00001 r_factor 5.1 M_4OP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4OP_00001 CN1 C 0 -0.307 -1.250 -3.291 1 M_4OP_00001 N N 1 -1.441 -0.786 -2.414 2 M_4OP_00001 CD C 0 -1.288 -1.375 -1.031 3 M_4OP_00001 CG C 0 -1.771 -2.784 -1.126 4 M_4OP_00001 CB C 0 -2.729 -2.773 -2.327 5 M_4OP_00001 CA C 0 -2.790 -1.351 -2.800 6 M_4OP_00001 C C 0 -3.191 -1.071 -4.228 7 M_4OP_00001 OXT O 0 -4.333 -1.678 -4.506 8 M_4OP_00001 O O 0 -2.611 -0.362 -4.975 9 M_4OP_00001 OG O 0 -0.693 -3.700 -1.304 10 M_4OP_00001 CN2 C 0 -1.424 0.722 -2.343 11 M_4OP_00001 H1 H 0 -0.428 -0.839 -4.283 12 M_4OP_00001 H2 H 0 0.631 -0.916 -2.873 13 M_4OP_00001 H3 H 0 -0.313 -2.329 -3.346 14 M_4OP_00001 H4 H 0 -0.359 -1.304 -0.747 15 M_4OP_00001 H5 H 0 -1.922 -0.853 -0.455 16 M_4OP_00001 H6 H 0 -2.197 -3.125 -0.403 17 M_4OP_00001 H7 H 0 -2.289 -3.385 -2.990 18 M_4OP_00001 H8 H 0 -3.481 -3.209 -2.024 19 M_4OP_00001 H9 H 0 -3.449 -0.825 -2.198 20 M_4OP_00001 HXT H 0 -4.521 -1.404 -5.499 21 M_4OP_00001 H11 H 0 -0.956 -4.428 -0.761 22 M_4OP_00001 H12 H 0 -2.235 1.062 -1.717 23 M_4OP_00001 H13 H 0 -1.543 1.130 -3.337 24 M_4OP_00001 H14 H 0 -0.484 1.054 -1.928 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4OP_00001 CN2 N SING 1 M_4OP_00001 CD N SING 2 M_4OP_00001 CD CG SING 3 M_4OP_00001 N CA SING 4 M_4OP_00001 N CN1 SING 5 M_4OP_00001 CA CB SING 6 M_4OP_00001 CA C SING 7 M_4OP_00001 CG CB SING 8 M_4OP_00001 CG OG SING 9 M_4OP_00001 O C DOUB 10 M_4OP_00001 C OXT SING 11 M_4OP_00001 CN1 H1 SING 12 M_4OP_00001 CN1 H2 SING 13 M_4OP_00001 CN1 H3 SING 14 M_4OP_00001 CD H4 SING 15 M_4OP_00001 CD H5 SING 16 M_4OP_00001 CG H6 SING 17 M_4OP_00001 CB H7 SING 18 M_4OP_00001 CB H8 SING 19 M_4OP_00001 CA H9 SING 20 M_4OP_00001 OXT HXT SING 21 M_4OP_00001 OG H11 SING 22 M_4OP_00001 CN2 H12 SING 23 M_4OP_00001 CN2 H13 SING 24 M_4OP_00001 CN2 H14 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4OP_00001 SMILES 'C[N+]1(CC(CC1C(=O)O)O)C' M_4OP_00001 SMILES_CANONICAL 'C[N+]1(C[C@@H](C[C@@H]1C(=O)O)O)C' M_4OP_00001 InChI ;InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1 ; M_4OP_00001 InChIKey MUNWAHDYFVYIKH-PHDIDXHHSA-O # _pdbx_chem_comp_model_audit.model_id M_4OP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4PA_00001 # _pdbx_chem_comp_model.id M_4PA_00001 _pdbx_chem_comp_model.comp_id 4PA # _pdbx_chem_comp_model_reference.model_id M_4PA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PIWLAI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4PA_00001 experiment_temperature 295.0 M_4PA_00001 publication_doi 10.1039/p29940000623 M_4PA_00001 r_factor 7.0 M_4PA_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4PA_00001 CAI C 0 -12.557 7.878 10.917 1 M_4PA_00001 OAD O 0 -13.678 7.576 10.556 2 M_4PA_00001 CAC C 0 -12.232 9.121 11.597 3 M_4PA_00001 OAH O 0 -11.565 7.109 10.698 4 M_4PA_00001 CAF C 0 -11.808 5.863 9.880 5 M_4PA_00001 CAE C 0 -10.346 5.443 9.415 6 M_4PA_00001 CAA C 0 -10.118 4.625 10.607 7 M_4PA_00001 HAC1 H 0 -11.504 9.687 10.999 8 M_4PA_00001 HAC2 H 0 -11.801 8.897 12.584 9 M_4PA_00001 HAC3 H 0 -13.146 9.720 11.724 10 M_4PA_00001 HAF1 H 0 -12.269 5.074 10.492 11 M_4PA_00001 HAF2 H 0 -12.451 6.079 9.015 12 M_4PA_00001 HAE1 H 0 -10.335 4.865 8.479 13 M_4PA_00001 HAE2 H 0 -9.654 6.293 9.329 14 M_4PA_00001 HAA1 H 0 -10.875 3.828 10.655 15 M_4PA_00001 HAA2 H 0 -10.194 5.256 11.505 16 M_4PA_00001 HAA3 H 0 -9.116 4.176 10.558 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4PA_00001 CAI OAD DOUB 1 M_4PA_00001 CAI CAC SING 2 M_4PA_00001 CAI OAH SING 3 M_4PA_00001 CAC HAC1 SING 4 M_4PA_00001 CAC HAC2 SING 5 M_4PA_00001 CAC HAC3 SING 6 M_4PA_00001 OAH CAF SING 7 M_4PA_00001 CAF CAE SING 8 M_4PA_00001 CAF HAF1 SING 9 M_4PA_00001 CAF HAF2 SING 10 M_4PA_00001 CAE CAA SING 11 M_4PA_00001 CAE HAE1 SING 12 M_4PA_00001 CAE HAE2 SING 13 M_4PA_00001 CAA HAA1 SING 14 M_4PA_00001 CAA HAA2 SING 15 M_4PA_00001 CAA HAA3 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4PA_00001 SMILES 'CCCOC(=O)C' M_4PA_00001 SMILES_CANONICAL 'CCCOC(=O)C' M_4PA_00001 InChI 'InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3' M_4PA_00001 InChIKey YKYONYBAUNKHLG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4PA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4PZ_00001 # _pdbx_chem_comp_model.id M_4PZ_00001 _pdbx_chem_comp_model.comp_id 4PZ # _pdbx_chem_comp_model_reference.model_id M_4PZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HOQHUQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4PZ_00001 experiment_temperature 100.0 M_4PZ_00001 publication_doi 10.1039/a808186g M_4PZ_00001 r_factor 3.64 M_4PZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4PZ_00001 C3 C 0 12.396 10.263 2.788 1 M_4PZ_00001 N2 N 0 12.773 11.181 1.881 2 M_4PZ_00001 N1 N 0 13.387 10.590 0.843 3 M_4PZ_00001 C4 C 0 12.761 9.014 2.337 4 M_4PZ_00001 C19 C 0 12.539 7.697 3.013 5 M_4PZ_00001 C5 C 0 13.384 9.278 1.111 6 M_4PZ_00001 H3 H 0 11.961 10.484 3.529 7 M_4PZ_00001 HN2 H 0 12.755 12.208 2.045 8 M_4PZ_00001 H19 H 0 13.363 7.201 3.243 9 M_4PZ_00001 H19A H 0 12.279 7.108 2.446 10 M_4PZ_00001 H19B H 0 11.746 7.585 3.479 11 M_4PZ_00001 H5 H 0 13.870 8.687 0.632 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4PZ_00001 C3 N2 SING 1 M_4PZ_00001 C3 C4 DOUB 2 M_4PZ_00001 N2 N1 SING 3 M_4PZ_00001 N1 C5 DOUB 4 M_4PZ_00001 C4 C19 SING 5 M_4PZ_00001 C4 C5 SING 6 M_4PZ_00001 C3 H3 SING 7 M_4PZ_00001 N2 HN2 SING 8 M_4PZ_00001 C19 H19 SING 9 M_4PZ_00001 C19 H19A SING 10 M_4PZ_00001 C19 H19B SING 11 M_4PZ_00001 C5 H5 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4PZ_00001 SMILES 'Cc1c[nH]nc1' M_4PZ_00001 SMILES_CANONICAL 'Cc1c[nH]nc1' M_4PZ_00001 InChI 'InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)' M_4PZ_00001 InChIKey RIKMMFOAQPJVMX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4PZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4SO_00001 # _pdbx_chem_comp_model.id M_4SO_00001 _pdbx_chem_comp_model.comp_id 4SO # _pdbx_chem_comp_model_reference.model_id M_4SO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GEQYIK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4SO_00001 experiment_temperature 295.0 M_4SO_00001 publication_doi None M_4SO_00001 r_factor 3.5 M_4SO_00001 all_atoms_have_sites Y M_4SO_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4SO_00001 OAA O 0 -1.527 -3.636 7.540 1 M_4SO_00001 OAB O 0 -1.279 -1.010 0.563 2 M_4SO_00001 CAC C 0 -0.113 -1.660 3.924 3 M_4SO_00001 CAD C 0 -0.438 -2.421 5.035 4 M_4SO_00001 CAE C 0 -1.523 -3.280 4.968 5 M_4SO_00001 SAF S 0 -1.868 -4.339 6.341 6 M_4SO_00001 NAG N 0 -0.873 -5.600 6.272 7 M_4SO_00001 CAH C 0 -0.499 -0.975 1.561 8 M_4SO_00001 CAI C 0 -0.881 -1.760 2.767 9 M_4SO_00001 CAJ C 0 -1.982 -2.599 2.728 10 M_4SO_00001 CAK C 0 -2.308 -3.371 3.826 11 M_4SO_00001 OAL O 0 -3.195 -4.846 6.191 12 M_4SO_00001 OAM O 0 0.578 -0.324 1.588 13 M_4SO_00001 HAC H 0 0.617 -1.084 3.951 14 M_4SO_00001 HAD H 0 0.064 -2.355 5.815 15 M_4SO_00001 HNAG H 0 -1.104 -6.082 5.668 16 M_4SO_00001 HNAA H 0 -0.010 -5.327 6.340 17 M_4SO_00001 HAJ H 0 -2.503 -2.643 1.959 18 M_4SO_00001 HAK H 0 -3.042 -3.942 3.802 19 M_4SO_00001 HOAM H 0 0.679 0.066 0.874 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4SO_00001 SAF OAA DOUB 1 M_4SO_00001 OAB CAH DOUB 2 M_4SO_00001 CAI CAC DOUB 3 M_4SO_00001 CAC CAD SING 4 M_4SO_00001 CAC HAC SING 5 M_4SO_00001 CAE CAD DOUB 6 M_4SO_00001 CAD HAD SING 7 M_4SO_00001 CAK CAE SING 8 M_4SO_00001 CAE SAF SING 9 M_4SO_00001 OAL SAF DOUB 10 M_4SO_00001 NAG SAF SING 11 M_4SO_00001 NAG HNAG SING 12 M_4SO_00001 NAG HNAA SING 13 M_4SO_00001 CAH CAI SING 14 M_4SO_00001 CAH OAM SING 15 M_4SO_00001 CAJ CAI SING 16 M_4SO_00001 CAJ CAK DOUB 17 M_4SO_00001 CAJ HAJ SING 18 M_4SO_00001 CAK HAK SING 19 M_4SO_00001 OAM HOAM SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4SO_00001 SMILES 'c1cc(ccc1C(=O)O)S(=O)(=O)N' M_4SO_00001 SMILES_CANONICAL 'c1cc(ccc1C(=O)O)S(=O)(=O)N' M_4SO_00001 InChI 'InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)' M_4SO_00001 InChIKey UCAGLBKTLXCODC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4SO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4TR_00001 # _pdbx_chem_comp_model.id M_4TR_00001 _pdbx_chem_comp_model.comp_id 4TR # _pdbx_chem_comp_model_reference.model_id M_4TR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIXMIF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4TR_00001 experiment_temperature 150.0 M_4TR_00001 publication_doi 10.1021/jm061462b M_4TR_00001 r_factor 3.77 M_4TR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4TR_00001 S1 S 0 5.558 -1.312 -2.785 1 M_4TR_00001 O1 O 0 4.912 -2.547 -3.041 2 M_4TR_00001 O2 O 0 6.834 -1.282 -2.149 3 M_4TR_00001 O3 O 0 4.510 -0.625 -1.741 4 M_4TR_00001 N1 N 0 5.611 -0.428 -4.076 5 M_4TR_00001 C1 C 0 4.791 0.656 -1.262 6 M_4TR_00001 C2 C 0 5.773 0.857 -0.303 7 M_4TR_00001 C3 C 0 5.963 2.109 0.249 8 M_4TR_00001 C4 C 0 5.166 3.183 -0.155 9 M_4TR_00001 C5 C 0 4.183 2.978 -1.104 10 M_4TR_00001 C6 C 0 3.994 1.716 -1.664 11 M_4TR_00001 C7 C 0 5.383 4.570 0.422 12 M_4TR_00001 C8 C 0 0.585 5.263 4.830 13 M_4TR_00001 N2 N 0 -0.361 5.395 5.464 14 M_4TR_00001 C9 C 0 1.788 5.082 4.068 15 M_4TR_00001 C10 C 0 1.750 4.846 2.694 16 M_4TR_00001 C11 C 0 2.914 4.673 1.977 17 M_4TR_00001 C12 C 0 4.157 4.743 2.617 18 M_4TR_00001 C13 C 0 4.189 4.961 3.997 19 M_4TR_00001 C14 C 0 3.026 5.139 4.707 20 M_4TR_00001 N3 N 0 5.338 4.586 1.891 21 M_4TR_00001 N4 N 0 8.359 4.822 3.680 22 M_4TR_00001 N5 N 0 8.099 6.163 3.420 23 M_4TR_00001 C17 C 0 6.996 6.224 2.744 24 M_4TR_00001 N6 N 0 6.516 4.963 2.533 25 M_4TR_00001 C15 C 0 7.401 4.132 3.143 26 M_4TR_00001 BR BR 0 2.598 1.464 -2.909 27 M_4TR_00001 HN11 H 0 4.895 -0.443 -4.605 28 M_4TR_00001 HN12 H 0 6.093 0.318 -4.030 29 M_4TR_00001 H2 H 0 6.316 0.129 -0.024 30 M_4TR_00001 H3 H 0 6.639 2.240 0.905 31 M_4TR_00001 H5 H 0 3.633 3.702 -1.378 32 M_4TR_00001 H71 H 0 6.263 4.910 0.123 33 M_4TR_00001 H72 H 0 4.688 5.180 0.070 34 M_4TR_00001 H10 H 0 0.913 4.804 2.247 35 M_4TR_00001 H11 H 0 2.872 4.504 1.042 36 M_4TR_00001 H13 H 0 5.024 4.987 4.449 37 M_4TR_00001 H14 H 0 3.066 5.302 5.642 38 M_4TR_00001 H17 H 0 6.583 7.024 2.441 39 M_4TR_00001 H15 H 0 7.329 3.185 3.172 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4TR_00001 S1 O1 DOUB 1 M_4TR_00001 S1 O2 DOUB 2 M_4TR_00001 S1 O3 SING 3 M_4TR_00001 S1 N1 SING 4 M_4TR_00001 O3 C1 SING 5 M_4TR_00001 N1 HN11 SING 6 M_4TR_00001 N1 HN12 SING 7 M_4TR_00001 C1 C2 DOUB 8 M_4TR_00001 C1 C6 SING 9 M_4TR_00001 C2 C3 SING 10 M_4TR_00001 C2 H2 SING 11 M_4TR_00001 C3 C4 DOUB 12 M_4TR_00001 C3 H3 SING 13 M_4TR_00001 C4 C5 SING 14 M_4TR_00001 C4 C7 SING 15 M_4TR_00001 C5 C6 DOUB 16 M_4TR_00001 C5 H5 SING 17 M_4TR_00001 C6 BR SING 18 M_4TR_00001 C7 N3 SING 19 M_4TR_00001 C7 H71 SING 20 M_4TR_00001 C7 H72 SING 21 M_4TR_00001 C8 N2 TRIP 22 M_4TR_00001 C8 C9 SING 23 M_4TR_00001 C9 C10 SING 24 M_4TR_00001 C9 C14 DOUB 25 M_4TR_00001 C10 C11 DOUB 26 M_4TR_00001 C10 H10 SING 27 M_4TR_00001 C11 C12 SING 28 M_4TR_00001 C11 H11 SING 29 M_4TR_00001 C12 C13 DOUB 30 M_4TR_00001 C12 N3 SING 31 M_4TR_00001 C13 C14 SING 32 M_4TR_00001 C13 H13 SING 33 M_4TR_00001 C14 H14 SING 34 M_4TR_00001 N3 N6 SING 35 M_4TR_00001 N4 N5 SING 36 M_4TR_00001 N4 C15 DOUB 37 M_4TR_00001 N5 C17 DOUB 38 M_4TR_00001 C17 N6 SING 39 M_4TR_00001 C17 H17 SING 40 M_4TR_00001 N6 C15 SING 41 M_4TR_00001 C15 H15 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4TR_00001 SMILES 'c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3' M_4TR_00001 SMILES_CANONICAL 'c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3' M_4TR_00001 InChI ;InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25) ; M_4TR_00001 InChIKey GHDKYBCUDPSXGJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4TR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4UO_00001 # _pdbx_chem_comp_model.id M_4UO_00001 _pdbx_chem_comp_model.comp_id 4UO # _pdbx_chem_comp_model_reference.model_id M_4UO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CUTVAO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4UO_00001 experiment_temperature 295.0 M_4UO_00001 publication_doi None M_4UO_00001 r_factor 3.9 M_4UO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4UO_00001 O6 O 0 -5.305 5.607 0.766 1 M_4UO_00001 C6 C 0 -4.374 4.965 1.211 2 M_4UO_00001 N1 N 0 -3.063 5.201 0.782 3 M_4UO_00001 C2 C 0 -1.889 4.728 1.336 4 M_4UO_00001 O2 O 0 -0.802 5.128 0.929 5 M_4UO_00001 N3 N 0 -2.007 3.803 2.349 6 M_4UO_00001 C4 C 0 -3.269 3.404 2.713 7 M_4UO_00001 C5 C 0 -4.423 3.930 2.191 8 M_4UO_00001 N7 N 0 -5.532 3.361 2.814 9 M_4UO_00001 C8 C 0 -5.025 2.507 3.672 10 M_4UO_00001 N9 N 0 -3.636 2.488 3.652 11 M_4UO_00001 "C1'" C 0 -2.794 1.622 4.469 12 M_4UO_00001 "O4'" O 0 -1.796 2.446 5.025 13 M_4UO_00001 "C4'" C 0 -0.576 1.656 5.206 14 M_4UO_00001 "C5'" C 0 0.566 2.421 4.616 15 M_4UO_00001 "O5'" O 0 0.380 2.526 3.194 16 M_4UO_00001 "C3'" C 0 -0.867 0.280 4.623 17 M_4UO_00001 "O3'" O 0 -1.365 -0.598 5.614 18 M_4UO_00001 "C2'" C 0 -2.056 0.529 3.689 19 M_4UO_00001 "O2'" O 0 -2.853 -0.605 3.479 20 M_4UO_00001 H1 H 0 -2.915 5.928 0.072 21 M_4UO_00001 H2 H 0 -1.107 3.553 2.766 22 M_4UO_00001 H3 H 0 -5.573 1.906 4.437 23 M_4UO_00001 H4 H 0 -3.523 1.171 5.170 24 M_4UO_00001 H5 H 0 -0.406 1.524 6.112 25 M_4UO_00001 H6 H 0 0.728 3.476 4.932 26 M_4UO_00001 H7 H 0 1.384 1.937 4.801 27 M_4UO_00001 H8 H 0 1.170 2.904 2.848 28 M_4UO_00001 H9 H 0 -0.010 -0.046 4.097 29 M_4UO_00001 H10 H 0 -0.569 -1.082 6.195 30 M_4UO_00001 H11 H 0 -1.676 0.905 2.774 31 M_4UO_00001 H12 H 0 -2.712 -1.420 4.333 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4UO_00001 N7 C8 DOUB 1 M_4UO_00001 N7 C5 SING 2 M_4UO_00001 C8 N9 SING 3 M_4UO_00001 O6 C6 DOUB 4 M_4UO_00001 C5 C6 SING 5 M_4UO_00001 C5 C4 DOUB 6 M_4UO_00001 C6 N1 SING 7 M_4UO_00001 N9 C4 SING 8 M_4UO_00001 N9 "C1'" SING 9 M_4UO_00001 C4 N3 SING 10 M_4UO_00001 "C1'" "C2'" SING 11 M_4UO_00001 "C1'" "O4'" SING 12 M_4UO_00001 "O2'" "C2'" SING 13 M_4UO_00001 N1 C2 SING 14 M_4UO_00001 "C2'" "C3'" SING 15 M_4UO_00001 "O4'" "C4'" SING 16 M_4UO_00001 N3 C2 SING 17 M_4UO_00001 C2 O2 DOUB 18 M_4UO_00001 "C3'" "C4'" SING 19 M_4UO_00001 "C3'" "O3'" SING 20 M_4UO_00001 "C4'" "C5'" SING 21 M_4UO_00001 "O5'" "C5'" SING 22 M_4UO_00001 N1 H1 SING 23 M_4UO_00001 N3 H2 SING 24 M_4UO_00001 C8 H3 SING 25 M_4UO_00001 "C1'" H4 SING 26 M_4UO_00001 "C4'" H5 SING 27 M_4UO_00001 "C5'" H6 SING 28 M_4UO_00001 "C5'" H7 SING 29 M_4UO_00001 "O5'" H8 SING 30 M_4UO_00001 "C3'" H9 SING 31 M_4UO_00001 "O3'" H10 SING 32 M_4UO_00001 "C2'" H11 SING 33 M_4UO_00001 "O2'" H12 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4UO_00001 SMILES 'c1nc2c(n1C3C(C(C(O3)CO)O)O)[nH]c(=O)[nH]c2=O' M_4UO_00001 SMILES_CANONICAL 'c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O' M_4UO_00001 InChI ;InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 ; M_4UO_00001 InChIKey UBORTCNDUKBEOP-UUOKFMHZSA-N # _pdbx_chem_comp_model_audit.model_id M_4UO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4Y8_00001 # _pdbx_chem_comp_model.id M_4Y8_00001 _pdbx_chem_comp_model.comp_id 4Y8 # _pdbx_chem_comp_model_reference.model_id M_4Y8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UQEWOD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4Y8_00001 experiment_temperature 100.0 M_4Y8_00001 publication_doi 10.1016/j.solidstatesciences.2010.03.019 M_4Y8_00001 r_factor 3.24 M_4Y8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4Y8_00001 O O 0 6.575 2.709 0.167 1 M_4Y8_00001 C C 0 7.004 2.692 1.295 2 M_4Y8_00001 CM2 C 0 7.005 1.457 2.148 3 M_4Y8_00001 CM1 C 0 7.524 3.947 1.907 4 M_4Y8_00001 O1 O 0 7.480 5.033 1.040 5 M_4Y8_00001 H1 H 0 7.113 0.649 1.568 6 M_4Y8_00001 H2 H 0 6.141 1.394 2.648 7 M_4Y8_00001 H3 H 0 7.763 1.502 2.800 8 M_4Y8_00001 H4 H 0 7.000 4.157 2.732 9 M_4Y8_00001 H5 H 0 8.465 3.802 2.213 10 M_4Y8_00001 H6 H 0 7.715 4.718 0.123 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4Y8_00001 O C DOUB 1 M_4Y8_00001 C CM2 SING 2 M_4Y8_00001 C CM1 SING 3 M_4Y8_00001 CM1 O1 SING 4 M_4Y8_00001 CM2 H1 SING 5 M_4Y8_00001 CM2 H2 SING 6 M_4Y8_00001 CM2 H3 SING 7 M_4Y8_00001 CM1 H4 SING 8 M_4Y8_00001 CM1 H5 SING 9 M_4Y8_00001 O1 H6 SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4Y8_00001 SMILES 'CC(=O)CO' M_4Y8_00001 SMILES_CANONICAL 'CC(=O)CO' M_4Y8_00001 InChI 'InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3' M_4Y8_00001 InChIKey XLSMFKSTNGKWQX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4Y8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_4ZE_00001 # _pdbx_chem_comp_model.id M_4ZE_00001 _pdbx_chem_comp_model.comp_id 4ZE # _pdbx_chem_comp_model_reference.model_id M_4ZE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MATBUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4ZE_00001 experiment_temperature 120.0 M_4ZE_00001 publication_doi 10.1021/ja042738c M_4ZE_00001 r_factor 3.93 M_4ZE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4ZE_00001 C1 C 0 2.033 1.822 6.274 1 M_4ZE_00001 C2 C 0 1.405 2.074 4.929 2 M_4ZE_00001 C3 C 0 1.672 1.244 3.843 3 M_4ZE_00001 C4 C 0 1.094 1.467 2.592 4 M_4ZE_00001 N5 N 0 1.315 0.552 1.523 5 M_4ZE_00001 C6 C 0 0.237 2.547 2.428 6 M_4ZE_00001 C7 C 0 -0.031 3.395 3.495 7 M_4ZE_00001 C8 C 0 0.542 3.159 4.737 8 M_4ZE_00001 O9 O 0 0.312 3.990 5.817 9 M_4ZE_00001 H1 H 0 1.356 1.653 6.964 10 M_4ZE_00001 H2 H 0 2.635 1.035 6.233 11 M_4ZE_00001 H3 H 0 2.577 2.583 6.562 12 M_4ZE_00001 H4 H 0 2.299 0.502 3.963 13 M_4ZE_00001 H5 H 0 1.239 0.973 0.728 14 M_4ZE_00001 H6 H 0 2.121 0.133 1.591 15 M_4ZE_00001 H7 H 0 -0.184 2.713 1.531 16 M_4ZE_00001 H8 H 0 -0.637 4.157 3.384 17 M_4ZE_00001 H9 H 0 -0.414 4.590 5.685 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4ZE_00001 C1 C2 SING 1 M_4ZE_00001 C2 C3 DOUB 2 M_4ZE_00001 C2 C8 SING 3 M_4ZE_00001 C3 C4 SING 4 M_4ZE_00001 O9 C8 SING 5 M_4ZE_00001 C8 C7 DOUB 6 M_4ZE_00001 C4 N5 SING 7 M_4ZE_00001 C4 C6 DOUB 8 M_4ZE_00001 C7 C6 SING 9 M_4ZE_00001 C1 H1 SING 10 M_4ZE_00001 C1 H2 SING 11 M_4ZE_00001 C1 H3 SING 12 M_4ZE_00001 C3 H4 SING 13 M_4ZE_00001 N5 H5 SING 14 M_4ZE_00001 N5 H6 SING 15 M_4ZE_00001 C6 H7 SING 16 M_4ZE_00001 C7 H8 SING 17 M_4ZE_00001 O9 H9 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4ZE_00001 SMILES 'Cc1cc(ccc1O)N' M_4ZE_00001 SMILES_CANONICAL 'Cc1cc(ccc1O)N' M_4ZE_00001 InChI 'InChI=1S/C7H9NO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3' M_4ZE_00001 InChIKey HDGMAACKJSBLMW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4ZE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5BT_00001 # _pdbx_chem_comp_model.id M_5BT_00001 _pdbx_chem_comp_model.comp_id 5BT # _pdbx_chem_comp_model_reference.model_id M_5BT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BAFPAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5BT_00001 experiment_temperature 295.0 M_5BT_00001 publication_doi None M_5BT_00001 r_factor 6.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5BT_00001 N1 N 0 11.968 2.703 13.725 1 M_5BT_00001 C2 C 0 11.670 2.598 12.326 2 M_5BT_00001 O2 O 0 11.798 3.687 11.667 3 M_5BT_00001 N3 N 0 11.303 1.464 11.797 4 M_5BT_00001 C4 C 0 11.129 0.377 12.559 5 M_5BT_00001 N4 N 0 10.789 -0.717 11.988 6 M_5BT_00001 C5 C 0 11.279 0.526 13.973 7 M_5BT_00001 BR5 BR 0 10.947 -1.007 15.048 8 M_5BT_00001 C6 C 0 11.718 1.639 14.491 9 M_5BT_00001 "C1'" C 0 12.604 3.980 14.222 10 M_5BT_00001 "C2'" C 0 11.539 5.100 14.541 11 M_5BT_00001 "C3'" C 0 11.336 4.898 16.040 12 M_5BT_00001 "O3'" O 0 10.927 6.066 16.682 13 M_5BT_00001 "C4'" C 0 12.735 4.415 16.486 14 M_5BT_00001 "O4'" O 0 13.252 3.629 15.415 15 M_5BT_00001 "C5'" C 0 12.789 3.687 17.770 16 M_5BT_00001 "O5'" O 0 11.885 2.543 17.694 17 M_5BT_00001 HN4 H 0 10.704 -0.567 11.003 18 M_5BT_00001 HN4A H 0 11.486 -1.413 12.161 19 M_5BT_00001 H6 H 0 11.882 1.702 15.556 20 M_5BT_00001 "H1'" H 0 13.313 4.362 13.474 21 M_5BT_00001 "H2'" H 0 11.930 6.104 14.319 22 M_5BT_00001 "H2'A" H 0 10.605 4.939 13.983 23 M_5BT_00001 "H3'" H 0 10.611 4.086 16.199 24 M_5BT_00001 "HO3'" H 0 10.814 5.895 17.609 25 M_5BT_00001 "H4'" H 0 13.362 5.313 16.588 26 M_5BT_00001 "H5'" H 0 12.475 4.354 18.587 27 M_5BT_00001 "H5'A" H 0 13.815 3.338 17.955 28 M_5BT_00001 "HO5'" H 0 11.909 2.065 18.514 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5BT_00001 "C1'" N1 SING 1 M_5BT_00001 N1 C6 SING 2 M_5BT_00001 N1 C2 SING 3 M_5BT_00001 O2 C2 DOUB 4 M_5BT_00001 C2 N3 SING 5 M_5BT_00001 N3 C4 DOUB 6 M_5BT_00001 C5 C4 SING 7 M_5BT_00001 C4 N4 SING 8 M_5BT_00001 N4 HN4 SING 9 M_5BT_00001 N4 HN4A SING 10 M_5BT_00001 C6 C5 DOUB 11 M_5BT_00001 C5 BR5 SING 12 M_5BT_00001 C6 H6 SING 13 M_5BT_00001 "C2'" "C1'" SING 14 M_5BT_00001 "C1'" "O4'" SING 15 M_5BT_00001 "C1'" "H1'" SING 16 M_5BT_00001 "C2'" "C3'" SING 17 M_5BT_00001 "C2'" "H2'" SING 18 M_5BT_00001 "C2'" "H2'A" SING 19 M_5BT_00001 "C3'" "O3'" SING 20 M_5BT_00001 "C3'" "C4'" SING 21 M_5BT_00001 "C3'" "H3'" SING 22 M_5BT_00001 "O3'" "HO3'" SING 23 M_5BT_00001 "C5'" "C4'" SING 24 M_5BT_00001 "C4'" "O4'" SING 25 M_5BT_00001 "C4'" "H4'" SING 26 M_5BT_00001 "C5'" "O5'" SING 27 M_5BT_00001 "C5'" "H5'" SING 28 M_5BT_00001 "C5'" "H5'A" SING 29 M_5BT_00001 "O5'" "HO5'" SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5BT_00001 SMILES 'c1c(c(nc(=O)n1C2CC(C(O2)CO)O)N)Br' M_5BT_00001 SMILES_CANONICAL 'c1c(c(nc(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)N)Br' M_5BT_00001 InChI ;InChI=1S/C9H12BrN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1 ; M_5BT_00001 InChIKey KISUPFXQEHWGAR-RRKCRQDMSA-N # _pdbx_chem_comp_model_audit.model_id M_5BT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5CH_00001 # _pdbx_chem_comp_model.id M_5CH_00001 _pdbx_chem_comp_model.comp_id 5CH # _pdbx_chem_comp_model_reference.model_id M_5CH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WECGUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5CH_00001 experiment_temperature 153.0 M_5CH_00001 publication_doi 10.1039/c2ce06604a M_5CH_00001 r_factor 3.64 M_5CH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5CH_00001 N9 N 0 10.018 7.935 -0.275 1 M_5CH_00001 C2 C 0 7.105 8.203 5.120 2 M_5CH_00001 C4 C 0 8.443 7.709 3.173 3 M_5CH_00001 C5 C 0 9.260 6.885 3.955 4 M_5CH_00001 C6 C 0 8.989 6.698 5.298 5 M_5CH_00001 O24 O 0 8.769 7.377 8.330 6 M_5CH_00001 S21 S 0 7.559 7.128 7.594 7 M_5CH_00001 O23 O 0 6.390 7.896 7.922 8 M_5CH_00001 C22 C 0 7.177 5.422 7.747 9 M_5CH_00001 C1 C 0 7.906 7.359 5.871 10 M_5CH_00001 C3 C 0 7.366 8.370 3.763 11 M_5CH_00001 C7 C 0 8.650 7.766 1.699 12 M_5CH_00001 C12 C 0 7.574 7.381 0.903 13 M_5CH_00001 C11 C 0 7.756 7.241 -0.461 14 M_5CH_00001 CL20 CL 0 6.447 6.749 -1.477 15 M_5CH_00001 C10 C 0 9.002 7.490 -1.006 16 M_5CH_00001 C8 C 0 9.864 8.095 1.057 17 M_5CH_00001 C13 C 0 11.040 8.697 1.739 18 M_5CH_00001 C18 C 0 10.966 9.404 2.944 19 M_5CH_00001 C17 C 0 12.090 10.027 3.442 20 M_5CH_00001 C16 C 0 13.286 9.977 2.735 21 M_5CH_00001 C19 C 0 14.499 10.727 3.196 22 M_5CH_00001 N15 N 0 13.385 9.276 1.592 23 M_5CH_00001 C14 C 0 12.292 8.653 1.130 24 M_5CH_00001 H2 H 0 6.397 8.654 5.520 25 M_5CH_00001 H5 H 0 9.991 6.460 3.570 26 M_5CH_00001 H6 H 0 9.522 6.136 5.812 27 M_5CH_00001 H22 H 0 6.437 5.206 7.245 28 M_5CH_00001 H22A H 0 7.980 4.907 7.450 29 M_5CH_00001 H22B H 0 6.999 5.307 8.668 30 M_5CH_00001 H3 H 0 6.821 8.922 3.249 31 M_5CH_00001 H12 H 0 6.742 7.221 1.285 32 M_5CH_00001 H10 H 0 9.133 7.343 -1.914 33 M_5CH_00001 H18 H 0 10.162 9.454 3.407 34 M_5CH_00001 H17 H 0 12.049 10.481 4.252 35 M_5CH_00001 H19 H 0 14.724 10.464 4.116 36 M_5CH_00001 H19A H 0 14.316 11.663 3.212 37 M_5CH_00001 H19B H 0 15.252 10.564 2.636 38 M_5CH_00001 H14 H 0 12.375 8.157 0.347 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5CH_00001 N9 C10 DOUB 1 M_5CH_00001 N9 C8 SING 2 M_5CH_00001 C2 C1 DOUB 3 M_5CH_00001 C2 C3 SING 4 M_5CH_00001 C4 C5 SING 5 M_5CH_00001 C4 C3 DOUB 6 M_5CH_00001 C4 C7 SING 7 M_5CH_00001 C5 C6 DOUB 8 M_5CH_00001 C6 C1 SING 9 M_5CH_00001 O24 S21 DOUB 10 M_5CH_00001 S21 O23 DOUB 11 M_5CH_00001 S21 C22 SING 12 M_5CH_00001 S21 C1 SING 13 M_5CH_00001 C7 C12 SING 14 M_5CH_00001 C7 C8 DOUB 15 M_5CH_00001 C12 C11 DOUB 16 M_5CH_00001 C11 CL20 SING 17 M_5CH_00001 C11 C10 SING 18 M_5CH_00001 C8 C13 SING 19 M_5CH_00001 C13 C18 DOUB 20 M_5CH_00001 C13 C14 SING 21 M_5CH_00001 C18 C17 SING 22 M_5CH_00001 C17 C16 DOUB 23 M_5CH_00001 C16 C19 SING 24 M_5CH_00001 C16 N15 SING 25 M_5CH_00001 N15 C14 DOUB 26 M_5CH_00001 C2 H2 SING 27 M_5CH_00001 C5 H5 SING 28 M_5CH_00001 C6 H6 SING 29 M_5CH_00001 C22 H22 SING 30 M_5CH_00001 C22 H22A SING 31 M_5CH_00001 C22 H22B SING 32 M_5CH_00001 C3 H3 SING 33 M_5CH_00001 C12 H12 SING 34 M_5CH_00001 C10 H10 SING 35 M_5CH_00001 C18 H18 SING 36 M_5CH_00001 C17 H17 SING 37 M_5CH_00001 C19 H19 SING 38 M_5CH_00001 C19 H19A SING 39 M_5CH_00001 C19 H19B SING 40 M_5CH_00001 C14 H14 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5CH_00001 SMILES 'Cc1ccc(cn1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)(=O)C' M_5CH_00001 SMILES_CANONICAL 'Cc1ccc(cn1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)(=O)C' M_5CH_00001 InChI ;InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 ; M_5CH_00001 InChIKey MNJVRJDLRVPLFE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_5CH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5CL_00001 # _pdbx_chem_comp_model.id M_5CL_00001 _pdbx_chem_comp_model.comp_id 5CL # _pdbx_chem_comp_model_reference.model_id M_5CL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PNCLBZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5CL_00001 experiment_temperature 295.0 M_5CL_00001 publication_doi 10.1107/S0567740881004019 M_5CL_00001 r_factor 2.3 M_5CL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5CL_00001 C1 C 0 -0.089 0.632 1.797 1 M_5CL_00001 C2 C 0 0.916 0.545 0.882 2 M_5CL_00001 C3 C 0 2.176 0.965 1.192 3 M_5CL_00001 C4 C 0 2.465 1.482 2.459 4 M_5CL_00001 C5 C 0 1.435 1.580 3.390 5 M_5CL_00001 C6 C 0 0.156 1.159 3.057 6 M_5CL_00001 CL1 CL 0 4.046 1.994 2.867 7 M_5CL_00001 CL2 CL 0 1.752 2.224 4.950 8 M_5CL_00001 CL3 CL 0 -1.126 1.308 4.206 9 M_5CL_00001 CL4 CL 0 3.421 0.858 0.000 10 M_5CL_00001 CL5 CL 0 -1.663 0.064 1.380 11 M_5CL_00001 H2 H 0 0.691 0.257 0.112 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5CL_00001 C1 C2 SING 1 M_5CL_00001 C1 C6 DOUB 2 M_5CL_00001 C1 CL5 SING 3 M_5CL_00001 C2 C3 DOUB 4 M_5CL_00001 C2 H2 SING 5 M_5CL_00001 C3 C4 SING 6 M_5CL_00001 C3 CL4 SING 7 M_5CL_00001 C4 C5 DOUB 8 M_5CL_00001 C4 CL1 SING 9 M_5CL_00001 C5 C6 SING 10 M_5CL_00001 C5 CL2 SING 11 M_5CL_00001 C6 CL3 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5CL_00001 SMILES 'c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl' M_5CL_00001 SMILES_CANONICAL 'c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl' M_5CL_00001 InChI 'InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H' M_5CL_00001 InChIKey CEOCDNVZRAIOQZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_5CL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5CU_00001 # _pdbx_chem_comp_model.id M_5CU_00001 _pdbx_chem_comp_model.comp_id 5CU # _pdbx_chem_comp_model_reference.model_id M_5CU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AYEBIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5CU_00001 experiment_temperature 298.0 M_5CU_00001 publication_doi 10.1107/S1600536804012267 M_5CU_00001 r_factor 4.5 M_5CU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5CU_00001 O53 O 0 3.702 9.779 7.833 1 M_5CU_00001 C51 C 0 2.966 8.881 7.471 2 M_5CU_00001 O52 O 0 2.850 7.762 8.137 3 M_5CU_00001 C5 C 0 2.128 8.980 6.257 4 M_5CU_00001 C4 C 0 1.452 7.846 5.655 5 M_5CU_00001 O4 O 0 1.459 6.681 6.056 6 M_5CU_00001 N3 N 0 0.720 8.138 4.517 7 M_5CU_00001 C2 C 0 0.593 9.362 3.900 8 M_5CU_00001 O2 O 0 -0.069 9.541 2.894 9 M_5CU_00001 N1 N 0 1.285 10.372 4.527 10 M_5CU_00001 C6 C 0 2.007 10.188 5.651 11 M_5CU_00001 H1 H 0 3.500 7.760 9.089 12 M_5CU_00001 H3 H 0 0.295 7.490 4.104 13 M_5CU_00001 H4 H 0 2.436 10.980 6.020 14 M_5CU_00001 H2 H 0 1.231 11.153 4.146 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5CU_00001 N1 C6 SING 1 M_5CU_00001 N1 C2 SING 2 M_5CU_00001 O2 C2 DOUB 3 M_5CU_00001 C6 C5 DOUB 4 M_5CU_00001 C2 N3 SING 5 M_5CU_00001 O53 C51 DOUB 6 M_5CU_00001 C5 C51 SING 7 M_5CU_00001 C5 C4 SING 8 M_5CU_00001 N3 C4 SING 9 M_5CU_00001 C51 O52 SING 10 M_5CU_00001 C4 O4 DOUB 11 M_5CU_00001 O52 H1 SING 12 M_5CU_00001 N3 H3 SING 13 M_5CU_00001 C6 H4 SING 14 M_5CU_00001 N1 H2 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5CU_00001 SMILES 'c1c(c(=O)[nH]c(=O)[nH]1)C(=O)O' M_5CU_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)[nH]1)C(=O)O' M_5CU_00001 InChI 'InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)' M_5CU_00001 InChIKey ZXYAAVBXHKCJJB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_5CU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5FH_00001 # _pdbx_chem_comp_model.id M_5FH_00001 _pdbx_chem_comp_model.comp_id 5FH # _pdbx_chem_comp_model_reference.model_id M_5FH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CIJYOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5FH_00001 experiment_temperature 297.0 M_5FH_00001 publication_doi 10.1107/S0108270107028090 M_5FH_00001 r_factor 4.66 M_5FH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5FH_00001 N1 N 0 2.154 7.044 1.668 1 M_5FH_00001 C1 C 0 2.776 5.909 1.381 2 M_5FH_00001 O1 O 0 2.308 4.854 0.969 3 M_5FH_00001 N2 N 0 4.135 6.104 1.621 4 M_5FH_00001 C2 C 0 4.387 7.358 2.018 5 M_5FH_00001 O2 O 0 5.507 7.836 2.252 6 M_5FH_00001 C3 C 0 3.059 8.068 2.146 7 M_5FH_00001 C4 C 0 2.778 8.514 3.592 8 M_5FH_00001 C5 C 0 2.842 7.382 4.569 9 M_5FH_00001 C6 C 0 1.863 5.433 5.591 10 M_5FH_00001 C7 C 0 3.999 7.164 5.300 11 M_5FH_00001 C8 C 0 4.077 6.072 6.160 12 M_5FH_00001 C9 C 0 3.019 5.233 6.307 13 M_5FH_00001 C10 C 0 1.775 6.517 4.737 14 M_5FH_00001 H1 H 0 1.307 7.160 1.580 15 M_5FH_00001 H3 H 0 3.034 8.843 1.547 16 M_5FH_00001 H2 H 0 4.736 5.496 1.525 17 M_5FH_00001 H41C H 0 1.898 8.919 3.634 18 M_5FH_00001 H42C H 0 3.428 9.188 3.847 19 M_5FH_00001 H7 H 0 4.720 7.745 5.216 20 M_5FH_00001 H10 H 0 0.986 6.667 4.268 21 M_5FH_00001 H6 H 0 1.148 4.845 5.679 22 M_5FH_00001 H9 H 0 3.074 4.517 6.897 23 M_5FH_00001 H8 H 0 4.861 5.916 6.636 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5FH_00001 N1 C1 SING 1 M_5FH_00001 N1 C3 SING 2 M_5FH_00001 C1 O1 DOUB 3 M_5FH_00001 C1 N2 SING 4 M_5FH_00001 N2 C2 SING 5 M_5FH_00001 C2 O2 DOUB 6 M_5FH_00001 C2 C3 SING 7 M_5FH_00001 C3 C4 SING 8 M_5FH_00001 C4 C5 SING 9 M_5FH_00001 C5 C7 SING 10 M_5FH_00001 C5 C10 DOUB 11 M_5FH_00001 C6 C9 DOUB 12 M_5FH_00001 C6 C10 SING 13 M_5FH_00001 C7 C8 DOUB 14 M_5FH_00001 C8 C9 SING 15 M_5FH_00001 N1 H1 SING 16 M_5FH_00001 C3 H3 SING 17 M_5FH_00001 N2 H2 SING 18 M_5FH_00001 C4 H41C SING 19 M_5FH_00001 C4 H42C SING 20 M_5FH_00001 C7 H7 SING 21 M_5FH_00001 C10 H10 SING 22 M_5FH_00001 C6 H6 SING 23 M_5FH_00001 C9 H9 SING 24 M_5FH_00001 C8 H8 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5FH_00001 SMILES 'c1ccc(cc1)CC2C(=O)NC(=O)N2' M_5FH_00001 SMILES_CANONICAL 'c1ccc(cc1)C[C@H]2C(=O)NC(=O)N2' M_5FH_00001 InChI ;InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)/t8-/m0/s1 ; M_5FH_00001 InChIKey DBOMTIHROGSFTI-QMMMGPOBSA-N # _pdbx_chem_comp_model_audit.model_id M_5FH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5FW_00001 # _pdbx_chem_comp_model.id M_5FW_00001 _pdbx_chem_comp_model.comp_id 5FW # _pdbx_chem_comp_model_reference.model_id M_5FW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VAVREP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5FW_00001 experiment_temperature 295.0 M_5FW_00001 publication_doi '10.1016/S0277-5387(00)81234-6' M_5FW_00001 r_factor 8.7 M_5FW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5FW_00001 CAI C 0 8.632 1.794 -0.705 1 M_5FW_00001 CAG C 0 7.356 1.154 -0.151 2 M_5FW_00001 CAJ C 0 7.673 -0.207 0.444 3 M_5FW_00001 NAD N 0 6.741 2.091 0.817 4 M_5FW_00001 CAF C 0 5.385 1.681 1.233 5 M_5FW_00001 CAE C 0 4.878 2.544 2.379 6 M_5FW_00001 OAA O 0 5.651 2.197 3.563 7 M_5FW_00001 CAH C 0 3.389 2.354 2.592 8 M_5FW_00001 CAK C 0 2.876 1.192 3.170 9 M_5FW_00001 CAL C 0 2.494 3.306 2.137 10 M_5FW_00001 CAN C 0 1.124 3.134 2.290 11 M_5FW_00001 CAO C 0 0.636 1.996 2.868 12 M_5FW_00001 OAC O 0 -0.729 1.863 3.025 13 M_5FW_00001 CAM C 0 1.516 1.013 3.319 14 M_5FW_00001 OAB O 0 0.955 -0.107 3.886 15 M_5FW_00001 HAI1 H 0 8.476 2.631 -1.091 16 M_5FW_00001 HAI2 H 0 9.309 1.220 -1.378 17 M_5FW_00001 HAI3 H 0 9.338 2.048 0.032 18 M_5FW_00001 HAG H 0 6.644 0.936 -0.828 19 M_5FW_00001 HAJ1 H 0 7.849 -0.909 -0.119 20 M_5FW_00001 HAJ2 H 0 6.587 -0.692 0.757 21 M_5FW_00001 HAJ3 H 0 8.377 -0.176 1.035 22 M_5FW_00001 HAD H 0 7.213 2.170 1.672 23 M_5FW_00001 HAF1 H 0 5.346 0.610 1.625 24 M_5FW_00001 HAF2 H 0 4.827 1.722 0.478 25 M_5FW_00001 HAE H 0 5.063 3.539 2.230 26 M_5FW_00001 HAA H 0 5.927 3.105 4.117 27 M_5FW_00001 HAK H 0 3.393 0.420 3.496 28 M_5FW_00001 HAL H 0 2.780 4.136 1.792 29 M_5FW_00001 HAN H 0 0.470 3.865 1.967 30 M_5FW_00001 HAC H 0 -0.877 1.058 3.401 31 M_5FW_00001 HAB H 0 1.760 -0.814 4.149 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5FW_00001 CAI CAG SING 1 M_5FW_00001 CAG CAJ SING 2 M_5FW_00001 CAG NAD SING 3 M_5FW_00001 NAD CAF SING 4 M_5FW_00001 CAF CAE SING 5 M_5FW_00001 CAE OAA SING 6 M_5FW_00001 CAE CAH SING 7 M_5FW_00001 CAH CAK SING 8 M_5FW_00001 CAH CAL DOUB 9 M_5FW_00001 CAK CAM DOUB 10 M_5FW_00001 CAL CAN SING 11 M_5FW_00001 CAN CAO DOUB 12 M_5FW_00001 CAO OAC SING 13 M_5FW_00001 CAO CAM SING 14 M_5FW_00001 CAM OAB SING 15 M_5FW_00001 CAI HAI1 SING 16 M_5FW_00001 CAI HAI2 SING 17 M_5FW_00001 CAI HAI3 SING 18 M_5FW_00001 CAG HAG SING 19 M_5FW_00001 CAJ HAJ1 SING 20 M_5FW_00001 CAJ HAJ2 SING 21 M_5FW_00001 CAJ HAJ3 SING 22 M_5FW_00001 NAD HAD SING 23 M_5FW_00001 CAF HAF1 SING 24 M_5FW_00001 CAF HAF2 SING 25 M_5FW_00001 CAE HAE SING 26 M_5FW_00001 OAA HAA SING 27 M_5FW_00001 CAK HAK SING 28 M_5FW_00001 CAL HAL SING 29 M_5FW_00001 CAN HAN SING 30 M_5FW_00001 OAC HAC SING 31 M_5FW_00001 OAB HAB SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5FW_00001 SMILES 'CC(C)NCC(c1ccc(c(c1)O)O)O' M_5FW_00001 SMILES_CANONICAL 'CC(C)NC[C@@H](c1ccc(c(c1)O)O)O' M_5FW_00001 InChI ;InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1 ; M_5FW_00001 InChIKey JWZZKOKVBUJMES-NSHDSACASA-N # _pdbx_chem_comp_model_audit.model_id M_5FW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5H1_00001 # _pdbx_chem_comp_model.id M_5H1_00001 _pdbx_chem_comp_model.comp_id 5H1 # _pdbx_chem_comp_model_reference.model_id M_5H1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JOLMOM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5H1_00001 experiment_temperature 210.0 M_5H1_00001 publication_doi 10.1107/S0108270191011368 M_5H1_00001 r_factor 3.24 M_5H1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5H1_00001 O10 O 0 -1.028 0.494 0.000 1 M_5H1_00001 C5 C 0 -1.275 1.747 0.563 2 M_5H1_00001 C6 C 0 -1.977 1.757 1.764 3 M_5H1_00001 C7 C 0 -2.293 2.940 2.384 4 M_5H1_00001 C8 C 0 -1.876 4.124 1.781 5 M_5H1_00001 N1 N 0 -1.995 5.428 2.186 6 M_5H1_00001 C4 C 0 -0.873 2.900 -0.053 7 M_5H1_00001 C9 C 0 -1.160 4.129 0.560 8 M_5H1_00001 C3 C 0 -0.881 5.490 0.268 9 M_5H1_00001 C2 C 0 -1.401 6.232 1.268 10 M_5H1_00001 HO10 H 0 -0.527 0.544 -0.705 11 M_5H1_00001 H6 H 0 -2.236 0.924 2.169 12 M_5H1_00001 H7 H 0 -2.799 2.959 3.200 13 M_5H1_00001 H4 H 0 -0.393 2.870 -0.884 14 M_5H1_00001 H3 H 0 -0.433 5.819 -0.515 15 M_5H1_00001 H2 H 0 -1.340 7.189 1.324 16 M_5H1_00001 HN1 H 0 -2.404 5.702 2.938 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5H1_00001 C5 O10 SING 1 M_5H1_00001 O10 HO10 SING 2 M_5H1_00001 C6 C5 DOUB 3 M_5H1_00001 C4 C5 SING 4 M_5H1_00001 C7 C6 SING 5 M_5H1_00001 C6 H6 SING 6 M_5H1_00001 C8 C7 DOUB 7 M_5H1_00001 C7 H7 SING 8 M_5H1_00001 N1 C8 SING 9 M_5H1_00001 C8 C9 SING 10 M_5H1_00001 N1 C2 SING 11 M_5H1_00001 C9 C4 DOUB 12 M_5H1_00001 C4 H4 SING 13 M_5H1_00001 C3 C9 SING 14 M_5H1_00001 C2 C3 DOUB 15 M_5H1_00001 C3 H3 SING 16 M_5H1_00001 C2 H2 SING 17 M_5H1_00001 N1 HN1 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5H1_00001 SMILES 'c1cc2c(cc[nH]2)cc1O' M_5H1_00001 SMILES_CANONICAL 'c1cc2c(cc[nH]2)cc1O' M_5H1_00001 InChI 'InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H' M_5H1_00001 InChIKey LMIQERWZRIFWNZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_5H1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5HY_00001 # _pdbx_chem_comp_model.id M_5HY_00001 _pdbx_chem_comp_model.comp_id 5HY # _pdbx_chem_comp_model_reference.model_id M_5HY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XARBAV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5HY_00001 experiment_temperature 173.0 M_5HY_00001 publication_doi 10.1107/S0108270112001151 M_5HY_00001 r_factor 2.47 M_5HY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5HY_00001 C C 0 5.758 5.167 4.596 1 M_5HY_00001 N N 0 5.870 3.049 3.724 2 M_5HY_00001 O O 0 5.415 6.206 5.134 3 M_5HY_00001 CA C 0 4.965 3.867 4.513 4 M_5HY_00001 CB C 0 3.560 3.996 3.939 5 M_5HY_00001 CG C 0 3.513 4.679 2.602 6 M_5HY_00001 OAB O 0 8.028 3.169 2.928 7 M_5HY_00001 NAF N 0 6.970 4.929 4.019 8 M_5HY_00001 CAI C 0 7.046 3.653 3.495 9 M_5HY_00001 OD1 O 0 2.368 4.565 1.922 10 M_5HY_00001 OD2 O 0 4.423 5.335 2.147 11 M_5HY_00001 HN H 0 5.742 2.243 3.465 12 M_5HY_00001 HA H 0 4.899 3.475 5.431 13 M_5HY_00001 HB H 0 3.000 4.506 4.578 14 M_5HY_00001 HBA H 0 3.167 3.092 3.850 15 M_5HY_00001 HNAF H 0 7.653 5.529 3.970 16 M_5HY_00001 HOD1 H 0 1.706 3.989 2.438 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5HY_00001 O C DOUB 1 M_5HY_00001 C CA SING 2 M_5HY_00001 C NAF SING 3 M_5HY_00001 CA N SING 4 M_5HY_00001 N CAI SING 5 M_5HY_00001 N HN SING 6 M_5HY_00001 CA CB SING 7 M_5HY_00001 CA HA SING 8 M_5HY_00001 CB CG SING 9 M_5HY_00001 CB HB SING 10 M_5HY_00001 CB HBA SING 11 M_5HY_00001 CG OD2 DOUB 12 M_5HY_00001 CG OD1 SING 13 M_5HY_00001 CAI OAB DOUB 14 M_5HY_00001 NAF CAI SING 15 M_5HY_00001 NAF HNAF SING 16 M_5HY_00001 OD1 HOD1 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5HY_00001 SMILES 'C(C1C(=O)NC(=O)N1)C(=O)O' M_5HY_00001 SMILES_CANONICAL 'C([C@@H]1C(=O)NC(=O)N1)C(=O)O' M_5HY_00001 InChI ;InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m1/s1 ; M_5HY_00001 InChIKey DQQLZADYSWBCOX-UWTATZPHSA-N # _pdbx_chem_comp_model_audit.model_id M_5HY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5I5_00001 # _pdbx_chem_comp_model.id M_5I5_00001 _pdbx_chem_comp_model.comp_id 5I5 # _pdbx_chem_comp_model_reference.model_id M_5I5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LIPWAK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5I5_00001 experiment_temperature 130.0 M_5I5_00001 publication_doi 10.1107/S1600536813027931 M_5I5_00001 r_factor 2.0 M_5I5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5I5_00001 N1 N 0 1.044 4.240 4.810 1 M_5I5_00001 C1 C 0 1.922 3.575 4.030 2 M_5I5_00001 C2 C 0 2.674 4.294 3.065 3 M_5I5_00001 C3 C 0 2.421 5.667 2.991 4 M_5I5_00001 N2 N 0 1.528 6.351 3.750 5 M_5I5_00001 C4 C 0 0.896 5.557 4.605 6 M_5I5_00001 C5 C 0 3.675 4.014 2.080 7 M_5I5_00001 C6 C 0 3.986 5.194 1.470 8 M_5I5_00001 N3 N 0 3.226 6.216 2.022 9 M_5I5_00001 I I 0 4.411 2.180 1.457 10 M_5I5_00001 N4 N 0 2.051 2.243 4.221 11 M_5I5_00001 C7 C 0 4.437 9.472 0.832 12 M_5I5_00001 C8 C 0 4.633 8.246 1.712 13 M_5I5_00001 C9 C 0 3.259 7.602 1.616 14 M_5I5_00001 O3 O 0 2.914 7.711 0.244 15 M_5I5_00001 C10 C 0 3.575 8.904 -0.304 16 M_5I5_00001 O2 O 0 3.683 10.471 1.510 17 M_5I5_00001 O1 O 0 4.985 8.583 3.042 18 M_5I5_00001 C11 C 0 4.360 8.505 -1.528 19 M_5I5_00001 H4 H 0 0.246 5.984 5.152 20 M_5I5_00001 H6 H 0 4.625 5.301 0.775 21 M_5I5_00001 HN41 H 0 2.615 1.780 3.729 22 M_5I5_00001 HN42 H 0 1.570 1.838 4.838 23 M_5I5_00001 H7 H 0 5.308 9.830 0.494 24 M_5I5_00001 H8 H 0 5.325 7.642 1.315 25 M_5I5_00001 H9 H 0 2.607 8.126 2.165 26 M_5I5_00001 H10 H 0 2.882 9.578 -0.562 27 M_5I5_00001 HO2 H 0 4.012 10.600 2.271 28 M_5I5_00001 HO1 H 0 5.512 8.004 3.347 29 M_5I5_00001 H111 H 0 3.806 7.932 -2.099 30 M_5I5_00001 H112 H 0 4.620 9.309 -2.025 31 M_5I5_00001 H113 H 0 5.163 8.014 -1.255 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5I5_00001 N1 C4 DOUB 1 M_5I5_00001 N1 C1 SING 2 M_5I5_00001 C1 N4 SING 3 M_5I5_00001 C1 C2 DOUB 4 M_5I5_00001 C2 C3 SING 5 M_5I5_00001 C2 C5 SING 6 M_5I5_00001 C3 N2 DOUB 7 M_5I5_00001 C3 N3 SING 8 M_5I5_00001 N2 C4 SING 9 M_5I5_00001 C4 H4 SING 10 M_5I5_00001 C5 C6 DOUB 11 M_5I5_00001 C5 I SING 12 M_5I5_00001 C6 N3 SING 13 M_5I5_00001 C6 H6 SING 14 M_5I5_00001 N3 C9 SING 15 M_5I5_00001 N4 HN41 SING 16 M_5I5_00001 N4 HN42 SING 17 M_5I5_00001 C7 O2 SING 18 M_5I5_00001 C7 C8 SING 19 M_5I5_00001 C7 C10 SING 20 M_5I5_00001 C7 H7 SING 21 M_5I5_00001 C8 O1 SING 22 M_5I5_00001 C8 C9 SING 23 M_5I5_00001 C8 H8 SING 24 M_5I5_00001 C9 O3 SING 25 M_5I5_00001 C9 H9 SING 26 M_5I5_00001 O3 C10 SING 27 M_5I5_00001 C10 C11 SING 28 M_5I5_00001 C10 H10 SING 29 M_5I5_00001 O2 HO2 SING 30 M_5I5_00001 O1 HO1 SING 31 M_5I5_00001 C11 H111 SING 32 M_5I5_00001 C11 H112 SING 33 M_5I5_00001 C11 H113 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5I5_00001 SMILES 'CC1C(C(C(O1)n2cc(c3c2ncnc3N)I)O)O' M_5I5_00001 SMILES_CANONICAL 'C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c3c2ncnc3N)I)O)O' M_5I5_00001 InChI ;InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1 ; M_5I5_00001 InChIKey NTXUAWGNGBSCRS-TZQXKBMNSA-N # _pdbx_chem_comp_model_audit.model_id M_5I5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5IQ_00001 # _pdbx_chem_comp_model.id M_5IQ_00001 _pdbx_chem_comp_model.comp_id 5IQ # _pdbx_chem_comp_model_reference.model_id M_5IQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CECYEQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5IQ_00001 experiment_temperature 150.0 M_5IQ_00001 publication_doi 10.1107/S0108270112037602 M_5IQ_00001 r_factor 3.79 M_5IQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5IQ_00001 CAB C 0 0.313 8.572 11.577 1 M_5IQ_00001 CAF C 0 1.119 9.580 10.996 2 M_5IQ_00001 CAK C 0 0.721 10.885 11.044 3 M_5IQ_00001 NAH N 0 -0.441 11.309 11.629 4 M_5IQ_00001 CAD C 0 -1.188 10.376 12.180 5 M_5IQ_00001 CAA C 0 -0.894 8.992 12.191 6 M_5IQ_00001 CAC C 0 -1.768 8.054 12.791 7 M_5IQ_00001 CAG C 0 -1.431 6.729 12.781 8 M_5IQ_00001 CAI C 0 -0.248 6.299 12.169 9 M_5IQ_00001 CAE C 0 0.623 7.170 11.554 10 M_5IQ_00001 NAJ N 0 1.716 6.702 10.833 11 M_5IQ_00001 HAF H 0 1.938 9.349 10.574 12 M_5IQ_00001 HAK H 0 1.284 11.538 10.647 13 M_5IQ_00001 HAD H 0 -1.991 10.655 12.604 14 M_5IQ_00001 HAC H 0 -2.578 8.341 13.196 15 M_5IQ_00001 HAG H 0 -2.004 6.094 13.194 16 M_5IQ_00001 HAI H 0 -0.039 5.373 12.176 17 M_5IQ_00001 HAJ1 H 0 2.411 7.275 10.734 18 M_5IQ_00001 HAJ2 H 0 1.969 5.863 11.084 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5IQ_00001 CAB CAF SING 1 M_5IQ_00001 CAB CAA DOUB 2 M_5IQ_00001 CAB CAE SING 3 M_5IQ_00001 CAF CAK DOUB 4 M_5IQ_00001 CAF HAF SING 5 M_5IQ_00001 CAK NAH SING 6 M_5IQ_00001 CAK HAK SING 7 M_5IQ_00001 NAH CAD DOUB 8 M_5IQ_00001 CAD CAA SING 9 M_5IQ_00001 CAD HAD SING 10 M_5IQ_00001 CAA CAC SING 11 M_5IQ_00001 CAC CAG DOUB 12 M_5IQ_00001 CAC HAC SING 13 M_5IQ_00001 CAG CAI SING 14 M_5IQ_00001 CAG HAG SING 15 M_5IQ_00001 CAI CAE DOUB 16 M_5IQ_00001 CAI HAI SING 17 M_5IQ_00001 CAE NAJ SING 18 M_5IQ_00001 NAJ HAJ1 SING 19 M_5IQ_00001 NAJ HAJ2 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5IQ_00001 SMILES 'c1cc2cnccc2c(c1)N' M_5IQ_00001 SMILES_CANONICAL 'c1cc2cnccc2c(c1)N' M_5IQ_00001 InChI 'InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2' M_5IQ_00001 InChIKey DTVYNUOOZIKEEX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_5IQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5RG_00001 # _pdbx_chem_comp_model.id M_5RG_00001 _pdbx_chem_comp_model.comp_id 5RG # _pdbx_chem_comp_model_reference.model_id M_5RG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEWROX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5RG_00001 experiment_temperature 293.0 M_5RG_00001 publication_doi 10.1107/S160053681300408X M_5RG_00001 r_factor 3.4 M_5RG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5RG_00001 NAA N 0 2.459 5.357 3.519 1 M_5RG_00001 OAB O 0 1.036 4.452 -0.354 2 M_5RG_00001 OAC O 0 0.865 5.815 1.394 3 M_5RG_00001 FAD F 0 4.423 1.113 0.639 4 M_5RG_00001 CAE C 0 3.948 3.509 3.281 5 M_5RG_00001 CAF C 0 4.446 2.450 2.584 6 M_5RG_00001 CAG C 0 2.941 2.931 0.774 7 M_5RG_00001 CAH C 0 1.383 4.841 0.851 8 M_5RG_00001 CAI C 0 2.926 4.327 2.768 9 M_5RG_00001 CAJ C 0 3.923 2.177 1.335 10 M_5RG_00001 CAK C 0 2.429 4.026 1.477 11 M_5RG_00001 HNAA H 0 1.805 5.891 3.208 12 M_5RG_00001 HNAB H 0 2.847 5.544 4.316 13 M_5RG_00001 HAE H 0 4.296 3.697 4.123 14 M_5RG_00001 HAF H 0 5.124 1.923 2.941 15 M_5RG_00001 HAG H 0 2.612 2.721 -0.070 16 M_5RG_00001 HOAB H 0 0.450 4.947 -0.643 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5RG_00001 NAA CAI SING 1 M_5RG_00001 OAB CAH SING 2 M_5RG_00001 OAC CAH DOUB 3 M_5RG_00001 FAD CAJ SING 4 M_5RG_00001 CAE CAF DOUB 5 M_5RG_00001 CAE CAI SING 6 M_5RG_00001 CAF CAJ SING 7 M_5RG_00001 CAG CAJ DOUB 8 M_5RG_00001 CAG CAK SING 9 M_5RG_00001 CAH CAK SING 10 M_5RG_00001 CAI CAK DOUB 11 M_5RG_00001 NAA HNAA SING 12 M_5RG_00001 NAA HNAB SING 13 M_5RG_00001 CAE HAE SING 14 M_5RG_00001 CAF HAF SING 15 M_5RG_00001 CAG HAG SING 16 M_5RG_00001 OAB HOAB SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5RG_00001 SMILES 'c1cc(c(cc1F)C(=O)O)N' M_5RG_00001 SMILES_CANONICAL 'c1cc(c(cc1F)C(=O)O)N' M_5RG_00001 InChI 'InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)' M_5RG_00001 InChIKey FPQMGQZTBWIHDN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_5RG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5SD_00001 # _pdbx_chem_comp_model.id M_5SD_00001 _pdbx_chem_comp_model.comp_id 5SD # _pdbx_chem_comp_model_reference.model_id M_5SD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ANDRDO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5SD_00001 experiment_temperature 295.0 M_5SD_00001 publication_doi None M_5SD_00001 r_factor 9.8 M_5SD_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5SD_00001 C1 C 0 1.142 3.737 -2.739 1 M_5SD_00001 C2 C 0 2.173 3.735 -1.523 2 M_5SD_00001 C3 C 0 2.839 5.006 -1.457 3 M_5SD_00001 O3 O 0 4.090 5.123 -1.349 4 M_5SD_00001 C4 C 0 0.187 7.479 -2.555 5 M_5SD_00001 C5 C 0 0.998 6.229 -2.546 6 M_5SD_00001 C6 C 0 2.009 6.246 -1.391 7 M_5SD_00001 C7 C 0 -0.730 7.560 -3.814 8 M_5SD_00001 C8 C 0 -1.569 6.301 -3.981 9 M_5SD_00001 C9 C 0 -0.702 5.023 -3.888 10 M_5SD_00001 C10 C 0 0.157 4.937 -2.589 11 M_5SD_00001 C11 C 0 -1.582 3.725 -4.109 12 M_5SD_00001 C12 C 0 -2.406 3.792 -5.429 13 M_5SD_00001 C13 C 0 -3.240 5.070 -5.463 14 M_5SD_00001 C14 C 0 -2.320 6.275 -5.292 15 M_5SD_00001 C15 C 0 -3.174 7.450 -5.759 16 M_5SD_00001 C16 C 0 -3.877 6.880 -6.958 17 M_5SD_00001 C17 C 0 -3.884 5.423 -6.790 18 M_5SD_00001 O17 O 0 -4.333 4.555 -7.588 19 M_5SD_00001 C18 C 0 -4.394 5.058 -4.435 20 M_5SD_00001 C19 C 0 -0.746 4.770 -1.368 21 M_5SD_00001 H1C1 H 0 0.574 2.795 -2.739 22 M_5SD_00001 H1C2 H 0 1.694 3.832 -3.686 23 M_5SD_00001 H2C1 H 0 1.630 3.556 -0.583 24 M_5SD_00001 H2C2 H 0 2.916 2.938 -1.674 25 M_5SD_00001 H4C1 H 0 -0.442 7.502 -1.653 26 M_5SD_00001 H4C2 H 0 0.866 8.345 -2.551 27 M_5SD_00001 H5 H 0 1.593 6.235 -3.472 28 M_5SD_00001 H6C1 H 0 2.658 7.130 -1.481 29 M_5SD_00001 H6C2 H 0 1.473 6.281 -0.432 30 M_5SD_00001 H7C1 H 0 -1.402 8.425 -3.711 31 M_5SD_00001 H7C2 H 0 -0.100 7.690 -4.707 32 M_5SD_00001 H8 H 0 -2.303 6.269 -3.163 33 M_5SD_00001 H9 H 0 0.006 5.061 -4.729 34 M_5SD_00001 H111 H 0 -0.918 2.849 -4.150 35 M_5SD_00001 H112 H 0 -2.276 3.619 -3.262 36 M_5SD_00001 H121 H 0 -1.719 3.783 -6.287 37 M_5SD_00001 H122 H 0 -3.074 2.920 -5.484 38 M_5SD_00001 H14 H 0 -1.547 6.157 -6.066 39 M_5SD_00001 H151 H 0 -3.893 7.753 -4.983 40 M_5SD_00001 H152 H 0 -2.549 8.312 -6.036 41 M_5SD_00001 H161 H 0 -4.908 7.261 -7.010 42 M_5SD_00001 H162 H 0 -3.339 7.153 -7.878 43 M_5SD_00001 H181 H 0 -3.980 4.954 -3.422 44 M_5SD_00001 H182 H 0 -5.064 4.213 -4.647 45 M_5SD_00001 H183 H 0 -4.958 6.000 -4.506 46 M_5SD_00001 H191 H 0 -0.128 4.711 -0.460 47 M_5SD_00001 H192 H 0 -1.335 3.846 -1.471 48 M_5SD_00001 H193 H 0 -1.426 5.632 -1.293 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5SD_00001 C1 C2 SING 1 M_5SD_00001 C1 C10 SING 2 M_5SD_00001 C1 H1C1 SING 3 M_5SD_00001 C1 H1C2 SING 4 M_5SD_00001 C2 C3 SING 5 M_5SD_00001 C2 H2C1 SING 6 M_5SD_00001 C2 H2C2 SING 7 M_5SD_00001 C3 O3 DOUB 8 M_5SD_00001 C3 C4 SING 9 M_5SD_00001 C4 C5 SING 10 M_5SD_00001 C4 H4C1 SING 11 M_5SD_00001 C4 H4C2 SING 12 M_5SD_00001 C5 C6 SING 13 M_5SD_00001 C5 C10 SING 14 M_5SD_00001 C5 H5 SING 15 M_5SD_00001 C6 C7 SING 16 M_5SD_00001 C6 H6C1 SING 17 M_5SD_00001 C6 H6C2 SING 18 M_5SD_00001 C7 C8 SING 19 M_5SD_00001 C7 H7C1 SING 20 M_5SD_00001 C7 H7C2 SING 21 M_5SD_00001 C8 C9 SING 22 M_5SD_00001 C8 C14 SING 23 M_5SD_00001 C8 H8 SING 24 M_5SD_00001 C9 C10 SING 25 M_5SD_00001 C9 C11 SING 26 M_5SD_00001 C9 H9 SING 27 M_5SD_00001 C10 C19 SING 28 M_5SD_00001 C11 C12 SING 29 M_5SD_00001 C11 H111 SING 30 M_5SD_00001 C11 H112 SING 31 M_5SD_00001 C12 C13 SING 32 M_5SD_00001 C12 H121 SING 33 M_5SD_00001 C12 H122 SING 34 M_5SD_00001 C13 C14 SING 35 M_5SD_00001 C13 C17 SING 36 M_5SD_00001 C13 C18 SING 37 M_5SD_00001 C14 C15 SING 38 M_5SD_00001 C14 H14 SING 39 M_5SD_00001 C15 C16 SING 40 M_5SD_00001 C15 H151 SING 41 M_5SD_00001 C15 H152 SING 42 M_5SD_00001 C16 C17 SING 43 M_5SD_00001 C16 H161 SING 44 M_5SD_00001 C16 H162 SING 45 M_5SD_00001 C17 O17 DOUB 46 M_5SD_00001 C18 H181 SING 47 M_5SD_00001 C18 H182 SING 48 M_5SD_00001 C18 H183 SING 49 M_5SD_00001 C19 H191 SING 50 M_5SD_00001 C19 H192 SING 51 M_5SD_00001 C19 H193 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5SD_00001 SMILES 'CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C' M_5SD_00001 SMILES_CANONICAL 'C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C' M_5SD_00001 InChI ;InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 ; M_5SD_00001 InChIKey RAJWOBJTTGJROA-WZNAKSSCSA-N # _pdbx_chem_comp_model_audit.model_id M_5SD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5UC_00001 # _pdbx_chem_comp_model.id M_5UC_00001 _pdbx_chem_comp_model.comp_id 5UC # _pdbx_chem_comp_model_reference.model_id M_5UC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CATGIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5UC_00001 experiment_temperature 100.0 M_5UC_00001 publication_doi 10.1016/j.molstruc.2012.01.035 M_5UC_00001 r_factor 3.76 M_5UC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5UC_00001 O2 O 0 3.566 11.484 3.087 1 M_5UC_00001 C2 C 0 4.102 10.519 3.620 2 M_5UC_00001 N3 N 0 5.303 10.608 4.301 3 M_5UC_00001 C4 C 0 5.987 9.576 4.908 4 M_5UC_00001 O4 O 0 7.050 9.784 5.477 5 M_5UC_00001 N1 N 0 3.567 9.266 3.585 6 M_5UC_00001 C6 C 0 4.154 8.184 4.156 7 M_5UC_00001 C5 C 0 5.330 8.289 4.792 8 M_5UC_00001 CL5 CL 0 6.083 6.907 5.479 9 M_5UC_00001 H1 H 0 5.660 11.388 4.352 10 M_5UC_00001 H2 H 0 3.733 7.356 4.105 11 M_5UC_00001 H4 H 0 2.817 9.156 3.180 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5UC_00001 CL5 C5 SING 1 M_5UC_00001 O4 C4 DOUB 2 M_5UC_00001 C5 C4 SING 3 M_5UC_00001 C5 C6 DOUB 4 M_5UC_00001 C4 N3 SING 5 M_5UC_00001 C6 N1 SING 6 M_5UC_00001 N3 C2 SING 7 M_5UC_00001 N1 C2 SING 8 M_5UC_00001 C2 O2 DOUB 9 M_5UC_00001 N3 H1 SING 10 M_5UC_00001 C6 H2 SING 11 M_5UC_00001 N1 H4 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5UC_00001 SMILES 'c1c(c(=O)[nH]c(=O)[nH]1)Cl' M_5UC_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)[nH]1)Cl' M_5UC_00001 InChI 'InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)' M_5UC_00001 InChIKey ZFTBZKVVGZNMJR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_5UC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5UD_00001 # _pdbx_chem_comp_model.id M_5UD_00001 _pdbx_chem_comp_model.comp_id 5UD # _pdbx_chem_comp_model_reference.model_id M_5UD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DAXGEP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5UD_00001 experiment_temperature 293.0 M_5UD_00001 publication_doi 10.1081/NCN-200034052 M_5UD_00001 r_factor 4.2 M_5UD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5UD_00001 F5 F 0 4.746 2.773 0.164 1 M_5UD_00001 C5 C 0 4.990 3.698 -0.786 2 M_5UD_00001 C4 C 0 5.958 4.689 -0.475 3 M_5UD_00001 O4 O 0 6.603 4.777 0.569 4 M_5UD_00001 N3 N 0 6.137 5.608 -1.488 5 M_5UD_00001 C2 C 0 5.476 5.649 -2.708 6 M_5UD_00001 O2 O 0 5.693 6.528 -3.511 7 M_5UD_00001 C6 C 0 4.308 3.690 -1.935 8 M_5UD_00001 N1 N 0 4.539 4.654 -2.884 9 M_5UD_00001 "C1'" C 0 3.696 4.687 -4.093 10 M_5UD_00001 "C2'" C 0 3.875 3.467 -4.988 11 M_5UD_00001 "O2'" O 0 4.931 3.698 -5.884 12 M_5UD_00001 "C3'" C 0 2.478 3.342 -5.630 13 M_5UD_00001 "O3'" O 0 2.355 4.229 -6.739 14 M_5UD_00001 "C4'" C 0 1.554 3.839 -4.503 15 M_5UD_00001 "O4'" O 0 2.360 4.713 -3.677 16 M_5UD_00001 "C5'" C 0 0.995 2.737 -3.671 17 M_5UD_00001 "O5'" O 0 2.035 1.853 -3.264 18 M_5UD_00001 HN3 H 0 6.760 6.283 -1.282 19 M_5UD_00001 H6 H 0 3.461 3.136 -2.033 20 M_5UD_00001 "H1'" H 0 3.932 5.474 -4.456 21 M_5UD_00001 "H2'" H 0 3.993 2.602 -4.365 22 M_5UD_00001 "HO2'" H 0 5.399 2.813 -6.010 23 M_5UD_00001 "H3'" H 0 2.225 2.397 -5.867 24 M_5UD_00001 "HO3'" H 0 2.672 3.663 -7.473 25 M_5UD_00001 "H4'" H 0 0.889 4.390 -4.818 26 M_5UD_00001 "H5'1" H 0 0.531 3.247 -2.875 27 M_5UD_00001 "H5'2" H 0 0.407 2.257 -4.378 28 M_5UD_00001 "HO5'" H 0 1.669 0.996 -2.966 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5UD_00001 F5 C5 SING 1 M_5UD_00001 C5 C4 SING 2 M_5UD_00001 C5 C6 DOUB 3 M_5UD_00001 C4 O4 DOUB 4 M_5UD_00001 C4 N3 SING 5 M_5UD_00001 N3 C2 SING 6 M_5UD_00001 N3 HN3 SING 7 M_5UD_00001 C2 O2 DOUB 8 M_5UD_00001 C2 N1 SING 9 M_5UD_00001 C6 N1 SING 10 M_5UD_00001 C6 H6 SING 11 M_5UD_00001 N1 "C1'" SING 12 M_5UD_00001 "C1'" "C2'" SING 13 M_5UD_00001 "C1'" "O4'" SING 14 M_5UD_00001 "C1'" "H1'" SING 15 M_5UD_00001 "C2'" "O2'" SING 16 M_5UD_00001 "C2'" "C3'" SING 17 M_5UD_00001 "C2'" "H2'" SING 18 M_5UD_00001 "O2'" "HO2'" SING 19 M_5UD_00001 "C3'" "O3'" SING 20 M_5UD_00001 "C3'" "C4'" SING 21 M_5UD_00001 "C3'" "H3'" SING 22 M_5UD_00001 "O3'" "HO3'" SING 23 M_5UD_00001 "C4'" "O4'" SING 24 M_5UD_00001 "C4'" "C5'" SING 25 M_5UD_00001 "C4'" "H4'" SING 26 M_5UD_00001 "C5'" "O5'" SING 27 M_5UD_00001 "C5'" "H5'1" SING 28 M_5UD_00001 "C5'" "H5'2" SING 29 M_5UD_00001 "O5'" "HO5'" SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5UD_00001 SMILES 'c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)F' M_5UD_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F' M_5UD_00001 InChI ;InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1 ; M_5UD_00001 InChIKey FHIDNBAQOFJWCA-UAKXSSHOSA-N # _pdbx_chem_comp_model_audit.model_id M_5UD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_5ZE_00001 # _pdbx_chem_comp_model.id M_5ZE_00001 _pdbx_chem_comp_model.comp_id 5ZE # _pdbx_chem_comp_model_reference.model_id M_5ZE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NEBWIC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5ZE_00001 experiment_temperature 293.0 M_5ZE_00001 publication_doi 10.1021/cg3005954 M_5ZE_00001 r_factor 3.76 M_5ZE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5ZE_00001 C1 C 0 18.664 -2.225 2.208 1 M_5ZE_00001 C2 C 0 17.584 -1.244 2.523 2 M_5ZE_00001 C3 C 0 16.468 -1.100 1.682 3 M_5ZE_00001 C4 C 0 15.497 -0.238 2.062 4 M_5ZE_00001 C5 C 0 14.289 0.007 1.218 5 M_5ZE_00001 N6 N 0 15.601 0.472 3.193 6 M_5ZE_00001 C7 C 0 16.723 0.286 3.934 7 M_5ZE_00001 N8 N 0 16.836 0.995 5.041 8 M_5ZE_00001 N9 N 0 17.716 -0.552 3.643 9 M_5ZE_00001 H1 H 0 19.288 -1.828 1.594 10 M_5ZE_00001 H2 H 0 18.279 -3.010 1.811 11 M_5ZE_00001 H3 H 0 19.122 -2.467 3.017 12 M_5ZE_00001 H4 H 0 16.399 -1.582 0.889 13 M_5ZE_00001 H5 H 0 13.499 -0.107 1.752 14 M_5ZE_00001 H6 H 0 14.277 -0.618 0.489 15 M_5ZE_00001 H7 H 0 14.315 0.902 0.872 16 M_5ZE_00001 H8 H 0 17.531 0.905 5.541 17 M_5ZE_00001 H9 H 0 16.215 1.547 5.263 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5ZE_00001 C5 C4 SING 1 M_5ZE_00001 C4 C3 DOUB 2 M_5ZE_00001 C4 N6 SING 3 M_5ZE_00001 C3 C2 SING 4 M_5ZE_00001 N6 C7 DOUB 5 M_5ZE_00001 C2 C1 SING 6 M_5ZE_00001 C2 N9 DOUB 7 M_5ZE_00001 C7 N9 SING 8 M_5ZE_00001 C7 N8 SING 9 M_5ZE_00001 C1 H1 SING 10 M_5ZE_00001 C1 H2 SING 11 M_5ZE_00001 C1 H3 SING 12 M_5ZE_00001 C3 H4 SING 13 M_5ZE_00001 C5 H5 SING 14 M_5ZE_00001 C5 H6 SING 15 M_5ZE_00001 C5 H7 SING 16 M_5ZE_00001 N8 H8 SING 17 M_5ZE_00001 N8 H9 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5ZE_00001 SMILES 'Cc1cc(nc(n1)N)C' M_5ZE_00001 SMILES_CANONICAL 'Cc1cc(nc(n1)N)C' M_5ZE_00001 InChI 'InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)' M_5ZE_00001 InChIKey IDQNBVFPZMCDDN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_5ZE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_65B_00001 # _pdbx_chem_comp_model.id M_65B_00001 _pdbx_chem_comp_model.comp_id 65B # _pdbx_chem_comp_model_reference.model_id M_65B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LIKTIK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_65B_00001 experiment_temperature 150.0 M_65B_00001 publication_doi 10.1021/cg4007058 M_65B_00001 r_factor 4.49 M_65B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_65B_00001 C1 C 0 1.527 9.648 9.204 1 M_65B_00001 O17 O 0 1.796 10.545 10.251 2 M_65B_00001 C2 C 0 1.507 8.290 9.512 3 M_65B_00001 "C2'" C 0 1.806 7.811 10.904 4 M_65B_00001 C3 C 0 1.236 7.394 8.465 5 M_65B_00001 C4 C 0 1.028 7.875 7.164 6 M_65B_00001 C5 C 0 1.020 9.245 6.912 7 M_65B_00001 C6 C 0 1.254 10.162 7.933 8 M_65B_00001 "C6'" C 0 1.223 11.644 7.693 9 M_65B_00001 C13 C 0 3.104 10.886 10.416 10 M_65B_00001 N12 N 0 3.953 10.588 9.441 11 M_65B_00001 C11 C 0 5.201 10.971 9.652 12 M_65B_00001 N5 N 0 6.150 10.681 8.673 13 M_65B_00001 N16 N 0 5.704 11.599 10.720 14 M_65B_00001 C15 C 0 4.828 11.893 11.705 15 M_65B_00001 N18 N 0 5.311 12.516 12.791 16 M_65B_00001 C14 C 0 3.474 11.542 11.576 17 M_65B_00001 C21 C 0 5.995 10.136 7.392 18 M_65B_00001 C22 C 0 4.758 9.967 6.764 19 M_65B_00001 C23 C 0 4.699 9.425 5.487 20 M_65B_00001 C24 C 0 5.864 9.069 4.814 21 M_65B_00001 C25 C 0 7.101 9.250 5.422 22 M_65B_00001 C26 C 0 7.151 9.769 6.720 23 M_65B_00001 C27 C 0 5.751 8.532 3.480 24 M_65B_00001 N27 N 0 5.647 8.104 2.424 25 M_65B_00001 "C4'" C 0 0.849 6.946 6.074 26 M_65B_00001 "N4'" N 0 0.714 6.213 5.200 27 M_65B_00001 BR BR 0 2.228 11.967 12.922 28 M_65B_00001 "H2'1" H 0 2.752 7.692 11.005 29 M_65B_00001 "H2'2" H 0 1.358 6.975 11.056 30 M_65B_00001 "H2'3" H 0 1.495 8.461 11.539 31 M_65B_00001 H3 H 0 1.195 6.480 8.634 32 M_65B_00001 H5 H 0 0.855 9.552 6.050 33 M_65B_00001 "H6'1" H 0 2.114 11.962 7.541 34 M_65B_00001 "H6'2" H 0 0.851 12.085 8.459 35 M_65B_00001 "H6'3" H 0 0.680 11.830 6.923 36 M_65B_00001 HN5 H 0 6.962 10.867 8.890 37 M_65B_00001 H181 H 0 4.784 12.719 13.440 38 M_65B_00001 H182 H 0 6.147 12.712 12.838 39 M_65B_00001 H22 H 0 3.977 10.217 7.201 40 M_65B_00001 H23 H 0 3.874 9.299 5.078 41 M_65B_00001 H25 H 0 7.884 9.030 4.973 42 M_65B_00001 H26 H 0 7.976 9.870 7.140 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_65B_00001 C1 O17 SING 1 M_65B_00001 C1 C2 SING 2 M_65B_00001 C1 C6 DOUB 3 M_65B_00001 O17 C13 SING 4 M_65B_00001 C2 "C2'" SING 5 M_65B_00001 C2 C3 DOUB 6 M_65B_00001 "C2'" "H2'1" SING 7 M_65B_00001 "C2'" "H2'2" SING 8 M_65B_00001 "C2'" "H2'3" SING 9 M_65B_00001 C3 C4 SING 10 M_65B_00001 C3 H3 SING 11 M_65B_00001 C4 C5 DOUB 12 M_65B_00001 C4 "C4'" SING 13 M_65B_00001 C5 C6 SING 14 M_65B_00001 C5 H5 SING 15 M_65B_00001 C6 "C6'" SING 16 M_65B_00001 "C6'" "H6'1" SING 17 M_65B_00001 "C6'" "H6'2" SING 18 M_65B_00001 "C6'" "H6'3" SING 19 M_65B_00001 C13 N12 SING 20 M_65B_00001 C13 C14 DOUB 21 M_65B_00001 N12 C11 DOUB 22 M_65B_00001 C11 N5 SING 23 M_65B_00001 C11 N16 SING 24 M_65B_00001 N5 C21 SING 25 M_65B_00001 N5 HN5 SING 26 M_65B_00001 N16 C15 DOUB 27 M_65B_00001 C15 N18 SING 28 M_65B_00001 C15 C14 SING 29 M_65B_00001 N18 H181 SING 30 M_65B_00001 N18 H182 SING 31 M_65B_00001 C14 BR SING 32 M_65B_00001 C21 C22 SING 33 M_65B_00001 C21 C26 DOUB 34 M_65B_00001 C22 C23 DOUB 35 M_65B_00001 C22 H22 SING 36 M_65B_00001 C23 C24 SING 37 M_65B_00001 C23 H23 SING 38 M_65B_00001 C24 C25 DOUB 39 M_65B_00001 C24 C27 SING 40 M_65B_00001 C25 C26 SING 41 M_65B_00001 C25 H25 SING 42 M_65B_00001 C26 H26 SING 43 M_65B_00001 C27 N27 TRIP 44 M_65B_00001 "C4'" "N4'" TRIP 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_65B_00001 SMILES 'Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N' M_65B_00001 SMILES_CANONICAL 'Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N' M_65B_00001 InChI ;InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27) ; M_65B_00001 InChIKey PYGWGZALEOIKDF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_65B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_667_00001 # _pdbx_chem_comp_model.id M_667_00001 _pdbx_chem_comp_model.comp_id 667 # _pdbx_chem_comp_model_reference.model_id M_667_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ICUTOR02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_667_00001 experiment_temperature 293.0 M_667_00001 publication_doi 10.1039/c2ce06537a M_667_00001 r_factor 3.26 M_667_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_667_00001 S1 S 0 10.424 -3.874 6.815 1 M_667_00001 O1 O 0 10.661 -3.594 5.446 2 M_667_00001 O2 O 0 10.074 -5.168 7.231 3 M_667_00001 O3 O 0 9.183 -2.970 7.307 4 M_667_00001 N1 N 0 11.675 -3.402 7.646 5 M_667_00001 C1 C 0 8.823 -1.852 6.546 6 M_667_00001 C2 C 0 9.035 -0.582 7.065 7 M_667_00001 C3 C 0 8.656 0.510 6.328 8 M_667_00001 C4 C 0 8.083 0.384 5.057 9 M_667_00001 C5 C 0 7.862 -0.921 4.602 10 M_667_00001 C6 C 0 8.221 -2.039 5.325 11 M_667_00001 C7 C 0 7.759 1.471 4.152 12 M_667_00001 C8 C 0 7.256 1.207 2.931 13 M_667_00001 C9 C 0 6.952 -0.160 2.523 14 M_667_00001 C10 C 0 7.983 2.911 4.588 15 M_667_00001 C11 C 0 6.959 2.276 1.900 16 M_667_00001 O5 O 0 6.463 -0.513 1.478 17 M_667_00001 O4 O 0 7.280 -1.165 3.390 18 M_667_00001 C12 C 0 5.809 3.213 2.291 19 M_667_00001 C13 C 0 6.199 4.254 3.322 20 M_667_00001 C14 C 0 6.682 3.707 4.655 21 M_667_00001 HN11 H 0 11.732 -3.774 8.452 22 M_667_00001 HN12 H 0 11.893 -2.750 7.580 23 M_667_00001 H2 H 0 9.430 -0.473 7.900 24 M_667_00001 H3 H 0 8.781 1.360 6.684 25 M_667_00001 H6 H 0 8.061 -2.893 4.996 26 M_667_00001 H101 H 0 8.588 3.342 3.963 27 M_667_00001 H102 H 0 8.405 2.918 5.462 28 M_667_00001 H111 H 0 6.739 1.846 1.059 29 M_667_00001 H112 H 0 7.760 2.805 1.760 30 M_667_00001 H121 H 0 5.490 3.665 1.495 31 M_667_00001 H122 H 0 5.077 2.682 2.643 32 M_667_00001 H131 H 0 6.901 4.809 2.947 33 M_667_00001 H132 H 0 5.433 4.825 3.486 34 M_667_00001 H141 H 0 6.805 4.450 5.268 35 M_667_00001 H142 H 0 5.989 3.137 5.024 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_667_00001 S1 O1 DOUB 1 M_667_00001 S1 O2 DOUB 2 M_667_00001 S1 O3 SING 3 M_667_00001 S1 N1 SING 4 M_667_00001 O3 C1 SING 5 M_667_00001 N1 HN11 SING 6 M_667_00001 N1 HN12 SING 7 M_667_00001 C1 C2 DOUB 8 M_667_00001 C1 C6 SING 9 M_667_00001 C2 C3 SING 10 M_667_00001 C2 H2 SING 11 M_667_00001 C3 C4 DOUB 12 M_667_00001 C3 H3 SING 13 M_667_00001 C4 C5 SING 14 M_667_00001 C4 C7 SING 15 M_667_00001 C5 C6 DOUB 16 M_667_00001 C5 O4 SING 17 M_667_00001 C6 H6 SING 18 M_667_00001 C7 C8 DOUB 19 M_667_00001 C7 C10 SING 20 M_667_00001 C8 C9 SING 21 M_667_00001 C8 C11 SING 22 M_667_00001 C9 O5 DOUB 23 M_667_00001 C9 O4 SING 24 M_667_00001 C10 C14 SING 25 M_667_00001 C10 H101 SING 26 M_667_00001 C10 H102 SING 27 M_667_00001 C11 C12 SING 28 M_667_00001 C11 H111 SING 29 M_667_00001 C11 H112 SING 30 M_667_00001 C12 C13 SING 31 M_667_00001 C12 H121 SING 32 M_667_00001 C12 H122 SING 33 M_667_00001 C13 C14 SING 34 M_667_00001 C13 H131 SING 35 M_667_00001 C13 H132 SING 36 M_667_00001 C14 H141 SING 37 M_667_00001 C14 H142 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_667_00001 SMILES 'c1cc2c(cc1OS(=O)(=O)N)oc(=O)c3c2CCCCC3' M_667_00001 SMILES_CANONICAL 'c1cc2c(cc1OS(=O)(=O)N)oc(=O)c3c2CCCCC3' M_667_00001 InChI ;InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18) ; M_667_00001 InChIKey DSLPMJSGSBLWRE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_667_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_68H_00001 # _pdbx_chem_comp_model.id M_68H_00001 _pdbx_chem_comp_model.comp_id 68H # _pdbx_chem_comp_model_reference.model_id M_68H_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BHHPHE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_68H_00001 experiment_temperature 295.0 M_68H_00001 publication_doi None M_68H_00001 r_factor 4.8 M_68H_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_68H_00001 O2 O 0 7.235 -4.842 7.306 1 M_68H_00001 C2 C 0 7.460 -4.729 5.908 2 M_68H_00001 C12 C 0 7.239 -3.307 5.459 3 M_68H_00001 C11 C 0 7.048 -3.047 4.100 4 M_68H_00001 O1 O 0 7.105 -4.129 3.264 5 M_68H_00001 C10 C 0 6.810 -1.758 3.656 6 M_68H_00001 C9 C 0 6.771 -0.710 4.562 7 M_68H_00001 C13 C 0 7.196 -2.239 6.347 8 M_68H_00001 C8 C 0 6.966 -0.940 5.913 9 M_68H_00001 C1 C 0 6.942 0.211 6.910 10 M_68H_00001 O3 O 0 6.169 -0.115 8.071 11 M_68H_00001 C3 C 0 8.343 0.542 7.386 12 M_68H_00001 N1 N 0 8.341 1.674 8.314 13 M_68H_00001 C4 C 0 9.666 2.036 8.906 14 M_68H_00001 C7 C 0 10.561 2.575 7.802 15 M_68H_00001 C6 C 0 10.348 0.863 9.590 16 M_68H_00001 C5 C 0 9.378 3.106 9.926 17 M_68H_00001 H2 H 0 7.514 -5.719 7.559 18 M_68H_00001 H21C H 0 8.423 -5.059 5.680 19 M_68H_00001 H22C H 0 6.821 -5.305 5.433 20 M_68H_00001 H13 H 0 7.297 -2.463 7.297 21 M_68H_00001 H1 H 0 6.799 -3.898 2.461 22 M_68H_00001 H10 H 0 6.734 -1.592 2.724 23 M_68H_00001 H9 H 0 6.604 0.211 4.238 24 M_68H_00001 HA H 0 6.561 1.029 6.481 25 M_68H_00001 H3 H 0 5.240 -0.229 7.807 26 M_68H_00001 H31C H 0 8.705 -0.326 7.792 27 M_68H_00001 H32C H 0 8.900 0.721 6.598 28 M_68H_00001 HB H 0 7.731 1.425 9.030 29 M_68H_00001 H71C H 0 10.199 3.299 7.326 30 M_68H_00001 H72C H 0 11.368 2.789 8.040 31 M_68H_00001 H73C H 0 10.892 1.856 6.889 32 M_68H_00001 H61C H 0 9.853 0.378 10.297 33 M_68H_00001 H62C H 0 11.217 1.161 9.890 34 M_68H_00001 H63C H 0 10.524 0.106 9.016 35 M_68H_00001 H51C H 0 9.030 3.809 9.467 36 M_68H_00001 H52C H 0 10.221 3.211 10.341 37 M_68H_00001 H53C H 0 8.835 2.877 10.618 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_68H_00001 O2 C2 SING 1 M_68H_00001 C2 C12 SING 2 M_68H_00001 C12 C11 SING 3 M_68H_00001 C12 C13 DOUB 4 M_68H_00001 C11 O1 SING 5 M_68H_00001 C11 C10 DOUB 6 M_68H_00001 C10 C9 SING 7 M_68H_00001 C9 C8 DOUB 8 M_68H_00001 C13 C8 SING 9 M_68H_00001 C8 C1 SING 10 M_68H_00001 C1 O3 SING 11 M_68H_00001 C1 C3 SING 12 M_68H_00001 C3 N1 SING 13 M_68H_00001 N1 C4 SING 14 M_68H_00001 C4 C7 SING 15 M_68H_00001 C4 C6 SING 16 M_68H_00001 C4 C5 SING 17 M_68H_00001 O2 H2 SING 18 M_68H_00001 C2 H21C SING 19 M_68H_00001 C2 H22C SING 20 M_68H_00001 C13 H13 SING 21 M_68H_00001 O1 H1 SING 22 M_68H_00001 C10 H10 SING 23 M_68H_00001 C9 H9 SING 24 M_68H_00001 C1 HA SING 25 M_68H_00001 O3 H3 SING 26 M_68H_00001 C3 H31C SING 27 M_68H_00001 C3 H32C SING 28 M_68H_00001 N1 HB SING 29 M_68H_00001 C7 H71C SING 30 M_68H_00001 C7 H72C SING 31 M_68H_00001 C7 H73C SING 32 M_68H_00001 C6 H61C SING 33 M_68H_00001 C6 H62C SING 34 M_68H_00001 C6 H63C SING 35 M_68H_00001 C5 H51C SING 36 M_68H_00001 C5 H52C SING 37 M_68H_00001 C5 H53C SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_68H_00001 SMILES 'CC(C)(C)NCC(c1ccc(c(c1)CO)O)O' M_68H_00001 SMILES_CANONICAL 'CC(C)(C)NC[C@@H](c1ccc(c(c1)CO)O)O' M_68H_00001 InChI ;InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 ; M_68H_00001 InChIKey NDAUXUAQIAJITI-LBPRGKRZSA-N # _pdbx_chem_comp_model_audit.model_id M_68H_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_6AC_00001 # _pdbx_chem_comp_model.id M_6AC_00001 _pdbx_chem_comp_model.comp_id 6AC # _pdbx_chem_comp_model_reference.model_id M_6AC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEMZAI02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_6AC_00001 experiment_temperature 228.0 M_6AC_00001 publication_doi 10.1039/cc9960000989 M_6AC_00001 r_factor 3.6 M_6AC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_6AC_00001 N1 N 0 -8.593 -0.906 -14.828 1 M_6AC_00001 C1 C 0 -9.297 -1.008 -13.949 2 M_6AC_00001 C2 C 0 -10.165 -1.245 -12.828 3 M_6AC_00001 C3 C 0 -10.465 -0.331 -11.976 4 M_6AC_00001 H1 H 0 -10.565 -2.024 -12.551 5 M_6AC_00001 H2 H 0 -10.957 -0.306 -11.184 6 M_6AC_00001 H3 H 0 -10.035 0.692 -12.153 7 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_6AC_00001 N1 C1 TRIP 1 M_6AC_00001 C1 C2 SING 2 M_6AC_00001 C2 C3 DOUB 3 M_6AC_00001 C2 H1 SING 4 M_6AC_00001 C3 H2 SING 5 M_6AC_00001 C3 H3 SING 6 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_6AC_00001 SMILES C=CC#N M_6AC_00001 SMILES_CANONICAL C=CC#N M_6AC_00001 InChI InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 M_6AC_00001 InChIKey NLHHRLWOUZZQLW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_6AC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_6AH_00001 # _pdbx_chem_comp_model.id M_6AH_00001 _pdbx_chem_comp_model.comp_id 6AH # _pdbx_chem_comp_model_reference.model_id M_6AH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KEYBAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_6AH_00001 experiment_temperature 293.0 M_6AH_00001 publication_doi 10.1107/S0108768106045046 M_6AH_00001 r_factor 8.53 M_6AH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_6AH_00001 O O 0 1.108 2.420 16.910 1 M_6AH_00001 C1 C 0 1.614 3.213 15.844 2 M_6AH_00001 C2 C 0 1.102 2.705 14.503 3 M_6AH_00001 C3 C 0 1.697 3.442 13.325 4 M_6AH_00001 C4 C 0 1.204 2.936 11.982 5 M_6AH_00001 C5 C 0 1.929 3.512 10.787 6 M_6AH_00001 C6 C 0 1.421 3.013 9.450 7 M_6AH_00001 N N 0 2.172 3.460 8.275 8 M_6AH_00001 H1 H 0 1.438 2.731 17.540 9 M_6AH_00001 H2 H 0 1.342 1.737 14.428 10 M_6AH_00001 H3 H 0 0.108 2.805 14.480 11 M_6AH_00001 H4 H 0 1.458 4.410 13.404 12 M_6AH_00001 H5 H 0 2.691 3.342 13.351 13 M_6AH_00001 H6 H 0 1.323 1.943 11.965 14 M_6AH_00001 H7 H 0 0.232 3.157 11.910 15 M_6AH_00001 H8 H 0 1.813 4.505 10.807 16 M_6AH_00001 H9 H 0 2.901 3.288 10.858 17 M_6AH_00001 H10 H 0 1.461 2.013 9.464 18 M_6AH_00001 H11 H 0 0.470 3.307 9.346 19 M_6AH_00001 H12 H 0 2.087 4.289 8.413 20 M_6AH_00001 H13 H 0 3.122 2.994 8.358 21 M_6AH_00001 H16 H 0 2.614 3.181 15.857 22 M_6AH_00001 H14 H 0 1.308 4.155 15.972 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_6AH_00001 C2 C3 SING 1 M_6AH_00001 C2 C1 SING 2 M_6AH_00001 C4 C3 SING 3 M_6AH_00001 C4 C5 SING 4 M_6AH_00001 O C1 SING 5 M_6AH_00001 C6 C5 SING 6 M_6AH_00001 C6 N SING 7 M_6AH_00001 O H1 SING 8 M_6AH_00001 C2 H2 SING 9 M_6AH_00001 C2 H3 SING 10 M_6AH_00001 C3 H4 SING 11 M_6AH_00001 C3 H5 SING 12 M_6AH_00001 C4 H6 SING 13 M_6AH_00001 C4 H7 SING 14 M_6AH_00001 C5 H8 SING 15 M_6AH_00001 C5 H9 SING 16 M_6AH_00001 C6 H10 SING 17 M_6AH_00001 C6 H11 SING 18 M_6AH_00001 N H12 SING 19 M_6AH_00001 N H13 SING 20 M_6AH_00001 C1 H16 SING 21 M_6AH_00001 C1 H14 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_6AH_00001 SMILES 'C(CCCO)CCN' M_6AH_00001 SMILES_CANONICAL 'C(CCCO)CCN' M_6AH_00001 InChI InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2 M_6AH_00001 InChIKey SUTWPJHCRAITLU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_6AH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_6AP_00001 # _pdbx_chem_comp_model.id M_6AP_00001 _pdbx_chem_comp_model.comp_id 6AP # _pdbx_chem_comp_model_reference.model_id M_6AP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WUZROZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_6AP_00001 experiment_temperature 298.0 M_6AP_00001 publication_doi 10.1107/S0108270110035985 M_6AP_00001 r_factor 4.7 M_6AP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_6AP_00001 N9 N 0 0.511 0.291 4.832 1 M_6AP_00001 C8 C 0 1.270 0.919 5.777 2 M_6AP_00001 N7 N 0 2.408 1.378 5.310 3 M_6AP_00001 C5 C 0 2.394 1.012 3.970 4 M_6AP_00001 C4 C 0 1.225 0.338 3.667 5 M_6AP_00001 N3 N 0 0.890 -0.172 2.467 6 M_6AP_00001 C2 C 0 1.848 0.031 1.543 7 M_6AP_00001 N2 N 0 1.602 -0.404 0.283 8 M_6AP_00001 N1 N 0 3.032 0.673 1.715 9 M_6AP_00001 C6 C 0 3.322 1.166 2.926 10 M_6AP_00001 N6 N 0 4.508 1.780 3.105 11 M_6AP_00001 HN9 H 0 -0.211 -0.142 4.944 12 M_6AP_00001 H8 H 0 1.006 1.013 6.663 13 M_6AP_00001 HN21 H 0 0.983 -0.981 0.210 14 M_6AP_00001 HN22 H 0 2.268 -0.470 -0.241 15 M_6AP_00001 HN61 H 0 4.690 2.058 3.888 16 M_6AP_00001 HN62 H 0 5.003 1.929 2.431 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_6AP_00001 N9 C8 SING 1 M_6AP_00001 N9 C4 SING 2 M_6AP_00001 N9 HN9 SING 3 M_6AP_00001 C8 N7 DOUB 4 M_6AP_00001 C8 H8 SING 5 M_6AP_00001 N7 C5 SING 6 M_6AP_00001 C5 C4 SING 7 M_6AP_00001 C5 C6 DOUB 8 M_6AP_00001 C4 N3 DOUB 9 M_6AP_00001 N3 C2 SING 10 M_6AP_00001 C2 N2 SING 11 M_6AP_00001 C2 N1 DOUB 12 M_6AP_00001 N2 HN21 SING 13 M_6AP_00001 N2 HN22 SING 14 M_6AP_00001 N1 C6 SING 15 M_6AP_00001 C6 N6 SING 16 M_6AP_00001 N6 HN61 SING 17 M_6AP_00001 N6 HN62 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_6AP_00001 SMILES 'c1[nH]c2c(n1)c(nc(n2)N)N' M_6AP_00001 SMILES_CANONICAL 'c1[nH]c2c(n1)c(nc(n2)N)N' M_6AP_00001 InChI 'InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)' M_6AP_00001 InChIKey MSSXOMSJDRHRMC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_6AP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_6GU_00001 # _pdbx_chem_comp_model.id M_6GU_00001 _pdbx_chem_comp_model.comp_id 6GU # _pdbx_chem_comp_model_reference.model_id M_6GU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUPZUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_6GU_00001 experiment_temperature 150.0 M_6GU_00001 publication_doi 10.1107/S0108270102021960 M_6GU_00001 r_factor 3.84 M_6GU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_6GU_00001 CL6 CL 0 5.642 5.668 2.115 1 M_6GU_00001 N1 N 0 3.480 4.333 2.670 2 M_6GU_00001 C2 C 0 2.634 3.254 2.553 3 M_6GU_00001 N2 N 0 1.499 3.317 3.261 4 M_6GU_00001 N3 N 0 2.843 2.151 1.791 5 M_6GU_00001 C4 C 0 4.004 2.199 1.137 6 M_6GU_00001 C5 C 0 4.951 3.223 1.186 7 M_6GU_00001 C6 C 0 4.601 4.290 1.989 8 M_6GU_00001 N7 N 0 6.035 2.926 0.373 9 M_6GU_00001 C8 C 0 5.720 1.758 -0.131 10 M_6GU_00001 N9 N 0 4.510 1.273 0.283 11 M_6GU_00001 HN2 H 0 0.919 2.656 3.223 12 M_6GU_00001 HN2A H 0 1.333 4.019 3.765 13 M_6GU_00001 H8 H 0 6.284 1.287 -0.734 14 M_6GU_00001 HN9 H 0 4.134 0.514 0.043 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_6GU_00001 CL6 C6 SING 1 M_6GU_00001 N1 C2 DOUB 2 M_6GU_00001 N1 C6 SING 3 M_6GU_00001 C2 N2 SING 4 M_6GU_00001 C2 N3 SING 5 M_6GU_00001 N3 C4 DOUB 6 M_6GU_00001 C4 C5 SING 7 M_6GU_00001 C4 N9 SING 8 M_6GU_00001 C5 C6 DOUB 9 M_6GU_00001 C5 N7 SING 10 M_6GU_00001 N7 C8 DOUB 11 M_6GU_00001 C8 N9 SING 12 M_6GU_00001 N2 HN2 SING 13 M_6GU_00001 N2 HN2A SING 14 M_6GU_00001 C8 H8 SING 15 M_6GU_00001 N9 HN9 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_6GU_00001 SMILES 'c1[nH]c2c(n1)c(nc(n2)N)Cl' M_6GU_00001 SMILES_CANONICAL 'c1[nH]c2c(n1)c(nc(n2)N)Cl' M_6GU_00001 InChI 'InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)' M_6GU_00001 InChIKey RYYIULNRIVUMTQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_6GU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_6NA_00001 # _pdbx_chem_comp_model.id M_6NA_00001 _pdbx_chem_comp_model.comp_id 6NA # _pdbx_chem_comp_model_reference.model_id M_6NA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUNZAV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_6NA_00001 experiment_temperature 180.0 M_6NA_00001 publication_doi 10.1039/b208904a M_6NA_00001 r_factor 4.75 M_6NA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_6NA_00001 CA C 0 10.045 -0.610 8.016 1 M_6NA_00001 C C 0 8.972 0.414 7.757 2 M_6NA_00001 O O 0 8.014 0.600 8.460 3 M_6NA_00001 CB C 0 9.835 -1.456 9.251 4 M_6NA_00001 CG C 0 11.014 -2.379 9.516 5 M_6NA_00001 CD C 0 10.851 -3.242 10.751 6 M_6NA_00001 C6 C 0 12.046 -4.138 11.031 7 M_6NA_00001 OXT O 0 9.203 1.105 6.650 8 M_6NA_00001 HAC1 H 0 10.914 -0.142 8.098 9 M_6NA_00001 HAC2 H 0 10.103 -1.210 7.230 10 M_6NA_00001 HBC1 H 0 9.704 -0.863 10.033 11 M_6NA_00001 HBC2 H 0 9.014 -1.999 9.139 12 M_6NA_00001 HGC1 H 0 11.142 -2.967 8.730 13 M_6NA_00001 HGC2 H 0 11.833 -1.830 9.616 14 M_6NA_00001 HDC1 H 0 10.702 -2.655 11.534 15 M_6NA_00001 HDC2 H 0 10.047 -3.808 10.641 16 M_6NA_00001 H6C1 H 0 12.209 -4.717 10.257 17 M_6NA_00001 H6C2 H 0 11.861 -4.691 11.819 18 M_6NA_00001 H6C3 H 0 12.838 -3.585 11.198 19 M_6NA_00001 HXT H 0 8.529 1.721 6.536 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_6NA_00001 CA C SING 1 M_6NA_00001 CA CB SING 2 M_6NA_00001 CA HAC1 SING 3 M_6NA_00001 CA HAC2 SING 4 M_6NA_00001 C O DOUB 5 M_6NA_00001 C OXT SING 6 M_6NA_00001 CB CG SING 7 M_6NA_00001 CB HBC1 SING 8 M_6NA_00001 CB HBC2 SING 9 M_6NA_00001 CG CD SING 10 M_6NA_00001 CG HGC1 SING 11 M_6NA_00001 CG HGC2 SING 12 M_6NA_00001 CD C6 SING 13 M_6NA_00001 CD HDC1 SING 14 M_6NA_00001 CD HDC2 SING 15 M_6NA_00001 C6 H6C1 SING 16 M_6NA_00001 C6 H6C2 SING 17 M_6NA_00001 C6 H6C3 SING 18 M_6NA_00001 OXT HXT SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_6NA_00001 SMILES 'CCCCCC(=O)O' M_6NA_00001 SMILES_CANONICAL 'CCCCCC(=O)O' M_6NA_00001 InChI 'InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)' M_6NA_00001 InChIKey FUZZWVXGSFPDMH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_6NA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_76D_00001 # _pdbx_chem_comp_model.id M_76D_00001 _pdbx_chem_comp_model.comp_id 76D # _pdbx_chem_comp_model_reference.model_id M_76D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ITEGEU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_76D_00001 experiment_temperature 100.0 M_76D_00001 publication_doi 10.1039/c1cc11000d M_76D_00001 r_factor 5.07 M_76D_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_76D_00001 OAG O 0 -0.921 5.762 -0.116 1 M_76D_00001 CAK C 0 -0.936 5.580 1.132 2 M_76D_00001 OAH O 0 -1.520 4.597 1.694 3 M_76D_00001 CAO C 0 -0.234 6.561 2.022 4 M_76D_00001 CAM C 0 -0.759 7.859 2.153 5 M_76D_00001 CAQ C 0 -2.017 8.304 1.423 6 M_76D_00001 CAD C 0 -3.044 8.920 2.373 7 M_76D_00001 CAC C 0 -1.662 9.270 0.300 8 M_76D_00001 CAI C 0 -0.098 8.754 2.992 9 M_76D_00001 CAL C 0 1.051 8.397 3.692 10 M_76D_00001 CAP C 0 1.705 9.366 4.665 11 M_76D_00001 CAB C 0 1.977 10.735 4.050 12 M_76D_00001 CAA C 0 0.836 9.502 5.918 13 M_76D_00001 CAJ C 0 1.548 7.109 3.530 14 M_76D_00001 CAN C 0 0.923 6.169 2.707 15 M_76D_00001 CAR C 0 1.523 4.774 2.567 16 M_76D_00001 CAF C 0 2.926 4.828 1.953 17 M_76D_00001 CAE C 0 1.551 4.065 3.911 18 M_76D_00001 H1 H 0 -1.900 4.057 1.119 19 M_76D_00001 H2 H 0 -2.461 7.506 1.040 20 M_76D_00001 H3 H 0 -3.243 8.328 3.119 21 M_76D_00001 H4 H 0 -2.694 9.797 2.805 22 M_76D_00001 H5 H 0 -3.874 9.104 1.900 23 M_76D_00001 H6 H 0 -1.219 10.048 0.652 24 M_76D_00001 H7 H 0 -2.463 9.580 -0.153 25 M_76D_00001 H8 H 0 -1.040 8.841 -0.376 26 M_76D_00001 H9 H 0 -0.468 9.677 3.076 27 M_76D_00001 H10 H 0 2.563 8.975 4.925 28 M_76D_00001 H11 H 0 2.485 11.285 4.698 29 M_76D_00001 H12 H 0 2.480 10.689 3.205 30 M_76D_00001 H13 H 0 1.137 11.222 3.809 31 M_76D_00001 H14 H 0 1.263 10.084 6.578 32 M_76D_00001 H15 H 0 0.655 8.636 6.322 33 M_76D_00001 H16 H 0 -0.062 9.960 5.667 34 M_76D_00001 H17 H 0 2.365 6.850 4.019 35 M_76D_00001 H18 H 0 0.971 4.228 1.948 36 M_76D_00001 H19 H 0 2.919 5.268 1.073 37 M_76D_00001 H20 H 0 3.293 3.902 1.832 38 M_76D_00001 H21 H 0 3.592 5.378 2.570 39 M_76D_00001 H22 H 0 1.914 3.144 3.818 40 M_76D_00001 H23 H 0 0.638 3.984 4.280 41 M_76D_00001 H24 H 0 2.124 4.556 4.582 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_76D_00001 CAB CAP SING 1 M_76D_00001 CAA CAP SING 2 M_76D_00001 CAP CAL SING 3 M_76D_00001 CAL CAJ DOUB 4 M_76D_00001 CAL CAI SING 5 M_76D_00001 CAJ CAN SING 6 M_76D_00001 CAI CAM DOUB 7 M_76D_00001 CAF CAR SING 8 M_76D_00001 CAN CAR SING 9 M_76D_00001 CAN CAO DOUB 10 M_76D_00001 CAE CAR SING 11 M_76D_00001 CAM CAO SING 12 M_76D_00001 CAM CAQ SING 13 M_76D_00001 CAO CAK SING 14 M_76D_00001 CAD CAQ SING 15 M_76D_00001 CAQ CAC SING 16 M_76D_00001 CAK OAG DOUB 17 M_76D_00001 CAK OAH SING 18 M_76D_00001 OAH H1 SING 19 M_76D_00001 CAQ H2 SING 20 M_76D_00001 CAD H3 SING 21 M_76D_00001 CAD H4 SING 22 M_76D_00001 CAD H5 SING 23 M_76D_00001 CAC H6 SING 24 M_76D_00001 CAC H7 SING 25 M_76D_00001 CAC H8 SING 26 M_76D_00001 CAI H9 SING 27 M_76D_00001 CAP H10 SING 28 M_76D_00001 CAB H11 SING 29 M_76D_00001 CAB H12 SING 30 M_76D_00001 CAB H13 SING 31 M_76D_00001 CAA H14 SING 32 M_76D_00001 CAA H15 SING 33 M_76D_00001 CAA H16 SING 34 M_76D_00001 CAJ H17 SING 35 M_76D_00001 CAR H18 SING 36 M_76D_00001 CAF H19 SING 37 M_76D_00001 CAF H20 SING 38 M_76D_00001 CAF H21 SING 39 M_76D_00001 CAE H22 SING 40 M_76D_00001 CAE H23 SING 41 M_76D_00001 CAE H24 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_76D_00001 SMILES 'CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C' M_76D_00001 SMILES_CANONICAL 'CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C' M_76D_00001 InChI ;InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18) ; M_76D_00001 InChIKey ULVHAZFBJJXIDO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_76D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_791_00001 # _pdbx_chem_comp_model.id M_791_00001 _pdbx_chem_comp_model.comp_id 791 # _pdbx_chem_comp_model_reference.model_id M_791_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMALUW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_791_00001 experiment_temperature 173.0 M_791_00001 publication_doi 10.1007/s10870-010-9878-4 M_791_00001 r_factor 3.71 M_791_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_791_00001 C1 C 0 -1.538 1.257 14.373 1 M_791_00001 C2 C 0 -0.499 2.125 14.064 2 M_791_00001 C3 C 0 0.798 1.834 14.468 3 M_791_00001 C4 C 0 1.064 0.666 15.186 4 M_791_00001 C5 C 0 0.019 -0.207 15.488 5 M_791_00001 C6 C 0 -1.279 0.092 15.079 6 M_791_00001 C12 C 0 2.475 0.301 15.602 7 M_791_00001 C13 C 0 3.259 1.393 16.314 8 M_791_00001 C14 C 0 3.298 -0.143 14.395 9 M_791_00001 O16 O 0 2.544 2.223 17.019 10 M_791_00001 O17 O 0 4.485 1.413 16.246 11 M_791_00001 O18 O 0 3.713 -1.392 14.491 12 M_791_00001 O19 O 0 3.509 0.583 13.453 13 M_791_00001 H1 H 0 -2.425 1.460 14.101 14 M_791_00001 H2 H 0 -0.676 2.920 13.575 15 M_791_00001 H3 H 0 1.506 2.431 14.255 16 M_791_00001 H5 H 0 0.192 -1.006 15.974 17 M_791_00001 H6 H 0 -1.988 -0.505 15.285 18 M_791_00001 H12 H 0 2.447 -0.433 16.249 19 M_791_00001 H16 H 0 3.090 2.826 17.414 20 M_791_00001 H18 H 0 4.143 -1.586 13.776 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_791_00001 C1 C2 DOUB 1 M_791_00001 C1 C6 SING 2 M_791_00001 C1 H1 SING 3 M_791_00001 C2 C3 SING 4 M_791_00001 C2 H2 SING 5 M_791_00001 C3 C4 DOUB 6 M_791_00001 C3 H3 SING 7 M_791_00001 C4 C5 SING 8 M_791_00001 C4 C12 SING 9 M_791_00001 C5 C6 DOUB 10 M_791_00001 C5 H5 SING 11 M_791_00001 C6 H6 SING 12 M_791_00001 C12 C13 SING 13 M_791_00001 C12 C14 SING 14 M_791_00001 C12 H12 SING 15 M_791_00001 C13 O16 SING 16 M_791_00001 C13 O17 DOUB 17 M_791_00001 C14 O18 SING 18 M_791_00001 C14 O19 DOUB 19 M_791_00001 O16 H16 SING 20 M_791_00001 O18 H18 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_791_00001 SMILES 'c1ccc(cc1)C(C(=O)O)C(=O)O' M_791_00001 SMILES_CANONICAL 'c1ccc(cc1)C(C(=O)O)C(=O)O' M_791_00001 InChI 'InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)' M_791_00001 InChIKey WWYDYZMNFQIYPT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_791_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_7CL_00001 # _pdbx_chem_comp_model.id M_7CL_00001 _pdbx_chem_comp_model.comp_id 7CL # _pdbx_chem_comp_model_reference.model_id M_7CL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BEVLIZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_7CL_00001 experiment_temperature 123.0 M_7CL_00001 publication_doi 10.1002/anie.201210236 M_7CL_00001 r_factor 8.42 M_7CL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_7CL_00001 CL1 CL 0 -8.989 10.056 5.469 1 M_7CL_00001 C1 C 0 -7.696 8.894 5.386 2 M_7CL_00001 C2 C 0 -7.672 7.984 6.572 3 M_7CL_00001 C3 C 0 -7.345 8.688 7.852 4 M_7CL_00001 C4 C 0 -7.250 7.743 9.068 5 M_7CL_00001 C5 C 0 -7.074 8.561 10.415 6 M_7CL_00001 H1 H 0 -6.832 9.374 5.327 7 M_7CL_00001 H1A H 0 -7.800 8.353 4.564 8 M_7CL_00001 H2 H 0 -7.001 7.274 6.417 9 M_7CL_00001 H2A H 0 -8.557 7.552 6.661 10 M_7CL_00001 H3 H 0 -6.483 9.162 7.747 11 M_7CL_00001 H3A H 0 -8.043 9.371 8.030 12 M_7CL_00001 H4 H 0 -6.479 7.132 8.950 13 M_7CL_00001 H4A H 0 -8.072 7.193 9.121 14 M_7CL_00001 H5 H 0 -6.245 9.081 10.374 15 M_7CL_00001 H5A H 0 -7.835 9.168 10.528 16 M_7CL_00001 H5B H 0 -7.035 7.942 11.172 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_7CL_00001 C1 CL1 SING 1 M_7CL_00001 C2 C1 SING 2 M_7CL_00001 C1 H1 SING 3 M_7CL_00001 C1 H1A SING 4 M_7CL_00001 C3 C2 SING 5 M_7CL_00001 C2 H2 SING 6 M_7CL_00001 C2 H2A SING 7 M_7CL_00001 C4 C3 SING 8 M_7CL_00001 C3 H3 SING 9 M_7CL_00001 C3 H3A SING 10 M_7CL_00001 C4 C5 SING 11 M_7CL_00001 C4 H4 SING 12 M_7CL_00001 C4 H4A SING 13 M_7CL_00001 C5 H5 SING 14 M_7CL_00001 C5 H5A SING 15 M_7CL_00001 C5 H5B SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_7CL_00001 SMILES CCCCCCl M_7CL_00001 SMILES_CANONICAL CCCCCCl M_7CL_00001 InChI InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3 M_7CL_00001 InChIKey SQCZQTSHSZLZIQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_7CL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_7PA_00001 # _pdbx_chem_comp_model.id M_7PA_00001 _pdbx_chem_comp_model.comp_id 7PA # _pdbx_chem_comp_model_reference.model_id M_7PA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PRPHOS10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_7PA_00001 experiment_temperature 295.0 M_7PA_00001 publication_doi 10.1021/j100520a020 M_7PA_00001 r_factor 2.4 M_7PA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_7PA_00001 O1 O 0 1.972 5.430 0.955 1 M_7PA_00001 O2 O 0 0.903 5.611 3.174 2 M_7PA_00001 C1 C 0 -2.132 3.846 -0.719 3 M_7PA_00001 C2 C 0 -0.715 4.009 -0.196 4 M_7PA_00001 P1 P 0 -2.228 2.882 -2.213 5 M_7PA_00001 C3 C 0 -0.670 4.748 1.138 6 M_7PA_00001 P2 P 0 0.954 4.800 1.849 7 M_7PA_00001 O3 O 0 -1.523 1.569 -2.081 8 M_7PA_00001 O4 O 0 -3.701 2.587 -2.556 9 M_7PA_00001 O5 O 0 1.258 3.314 2.167 10 M_7PA_00001 O6 O 0 -1.581 3.795 -3.277 11 M_7PA_00001 HO2 H 0 0.631 5.281 3.747 12 M_7PA_00001 H11 H 0 -2.456 4.593 -0.977 13 M_7PA_00001 H12 H 0 -2.634 3.477 -0.136 14 M_7PA_00001 H21 H 0 -0.306 3.039 -0.068 15 M_7PA_00001 H22 H 0 -0.260 4.364 -0.773 16 M_7PA_00001 H31 H 0 -1.011 5.819 1.037 17 M_7PA_00001 H32 H 0 -1.166 4.265 1.818 18 M_7PA_00001 HO4 H 0 -3.965 3.069 -2.685 19 M_7PA_00001 HO5 H 0 1.977 3.248 2.294 20 M_7PA_00001 HO6 H 0 -1.511 3.318 -3.934 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_7PA_00001 O1 P2 DOUB 1 M_7PA_00001 O2 P2 SING 2 M_7PA_00001 O2 HO2 SING 3 M_7PA_00001 C1 C2 SING 4 M_7PA_00001 C1 P1 SING 5 M_7PA_00001 C1 H11 SING 6 M_7PA_00001 C1 H12 SING 7 M_7PA_00001 C2 C3 SING 8 M_7PA_00001 C2 H21 SING 9 M_7PA_00001 C2 H22 SING 10 M_7PA_00001 P1 O3 DOUB 11 M_7PA_00001 P1 O4 SING 12 M_7PA_00001 P1 O6 SING 13 M_7PA_00001 C3 P2 SING 14 M_7PA_00001 C3 H31 SING 15 M_7PA_00001 C3 H32 SING 16 M_7PA_00001 P2 O5 SING 17 M_7PA_00001 O4 HO4 SING 18 M_7PA_00001 O5 HO5 SING 19 M_7PA_00001 O6 HO6 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_7PA_00001 SMILES 'C(CP(=O)(O)O)CP(=O)(O)O' M_7PA_00001 SMILES_CANONICAL 'C(CP(=O)(O)O)CP(=O)(O)O' M_7PA_00001 InChI 'InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)' M_7PA_00001 InChIKey PUVMVPFLXCHEOY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_7PA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_803_00001 # _pdbx_chem_comp_model.id M_803_00001 _pdbx_chem_comp_model.comp_id 803 # _pdbx_chem_comp_model_reference.model_id M_803_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CEKBEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_803_00001 experiment_temperature 295.0 M_803_00001 publication_doi 10.1107/S0108270184003565 M_803_00001 r_factor 8.2 M_803_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_803_00001 C1 C 0 2.455 7.187 0.697 1 M_803_00001 C2 C 0 2.337 8.723 0.700 2 M_803_00001 C3 C 0 2.605 9.352 2.082 3 M_803_00001 C21 C 0 1.345 9.455 2.952 4 M_803_00001 C4 C 0 3.691 8.629 2.818 5 M_803_00001 C24 C 0 4.238 7.474 2.468 6 M_803_00001 C5 C 0 5.301 6.870 3.260 7 M_803_00001 C6 C 0 5.829 5.683 3.009 8 M_803_00001 C7 C 0 5.346 4.803 1.839 9 M_803_00001 C20 C 0 6.365 4.763 0.719 10 M_803_00001 C8 C 0 3.917 5.196 1.403 11 M_803_00001 C9 C 0 3.826 6.733 1.207 12 M_803_00001 C10 C 0 3.425 4.399 0.221 13 M_803_00001 C11 C 0 3.370 2.887 0.479 14 M_803_00001 C12 C 0 3.057 2.082 -0.765 15 M_803_00001 C13 C 0 2.729 0.627 -0.479 16 M_803_00001 C14 C 0 2.628 -0.130 -1.769 17 M_803_00001 O3 O 0 1.591 0.438 -2.599 18 M_803_00001 C15 C 0 3.946 -0.052 -2.516 19 M_803_00001 C22 C 0 4.681 1.270 -2.452 20 M_803_00001 O2 O 0 5.696 1.464 -3.035 21 M_803_00001 O1 O 0 4.247 2.217 -1.602 22 M_803_00001 O4 O 0 1.473 6.610 1.636 23 M_803_00001 C23 C 0 0.246 6.391 1.195 24 M_803_00001 O5 O 0 -0.122 6.688 0.095 25 M_803_00001 C16 C 0 -0.607 5.738 2.237 26 M_803_00001 C19 C 0 -2.058 5.687 1.851 27 M_803_00001 C17 C 0 -0.002 4.334 2.498 28 M_803_00001 C18 C 0 -0.625 3.591 3.509 29 M_803_00001 H1 H 0 2.238 6.859 -0.382 30 M_803_00001 H21 H 0 3.035 9.024 -0.066 31 M_803_00001 H22 H 0 1.351 9.042 0.346 32 M_803_00001 H3 H 0 2.902 10.375 1.880 33 M_803_00001 H211 H 0 0.820 8.487 3.044 34 M_803_00001 H212 H 0 0.687 10.081 2.477 35 M_803_00001 H213 H 0 1.617 9.734 3.826 36 M_803_00001 H4 H 0 4.032 9.059 3.724 37 M_803_00001 H5 H 0 5.649 7.396 4.154 38 M_803_00001 H6 H 0 6.646 5.318 3.652 39 M_803_00001 H7 H 0 5.317 3.793 2.238 40 M_803_00001 H201 H 0 6.092 4.001 0.036 41 M_803_00001 H202 H 0 7.333 4.555 1.044 42 M_803_00001 H203 H 0 6.358 5.629 0.173 43 M_803_00001 H8 H 0 3.279 4.902 2.238 44 M_803_00001 H9 H 0 4.519 6.980 0.370 45 M_803_00001 H101 H 0 2.459 4.746 -0.131 46 M_803_00001 H102 H 0 4.010 4.625 -0.645 47 M_803_00001 H111 H 0 2.636 2.685 1.265 48 M_803_00001 H112 H 0 4.254 2.529 0.859 49 M_803_00001 H12 H 0 2.215 2.494 -1.259 50 M_803_00001 H131 H 0 3.523 0.243 0.161 51 M_803_00001 H132 H 0 1.839 0.589 0.090 52 M_803_00001 H14 H 0 2.415 -1.143 -1.492 53 M_803_00001 HO3 H 0 1.440 -0.225 -2.948 54 M_803_00001 H151 H 0 4.542 -0.745 -2.053 55 M_803_00001 H152 H 0 3.722 -0.191 -3.599 56 M_803_00001 H16 H 0 -0.554 6.287 3.330 57 M_803_00001 H191 H 0 -2.171 6.443 1.217 58 M_803_00001 H192 H 0 -2.238 4.798 1.295 59 M_803_00001 H193 H 0 -2.636 5.768 2.847 60 M_803_00001 H171 H 0 1.063 4.365 2.608 61 M_803_00001 H172 H 0 -0.133 3.637 1.564 62 M_803_00001 H181 H 0 -0.399 4.174 4.464 63 M_803_00001 H182 H 0 -0.155 2.529 3.551 64 M_803_00001 H183 H 0 -1.573 3.568 3.402 65 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_803_00001 C1 C2 SING 1 M_803_00001 C1 C9 SING 2 M_803_00001 C1 O4 SING 3 M_803_00001 C1 H1 SING 4 M_803_00001 C2 C3 SING 5 M_803_00001 C2 H21 SING 6 M_803_00001 C2 H22 SING 7 M_803_00001 C3 C21 SING 8 M_803_00001 C3 C4 SING 9 M_803_00001 C3 H3 SING 10 M_803_00001 C21 H211 SING 11 M_803_00001 C21 H212 SING 12 M_803_00001 C21 H213 SING 13 M_803_00001 C4 C24 DOUB 14 M_803_00001 C4 H4 SING 15 M_803_00001 C24 C5 SING 16 M_803_00001 C24 C9 SING 17 M_803_00001 C5 C6 DOUB 18 M_803_00001 C5 H5 SING 19 M_803_00001 C6 C7 SING 20 M_803_00001 C6 H6 SING 21 M_803_00001 C7 C20 SING 22 M_803_00001 C7 C8 SING 23 M_803_00001 C7 H7 SING 24 M_803_00001 C20 H201 SING 25 M_803_00001 C20 H202 SING 26 M_803_00001 C20 H203 SING 27 M_803_00001 C8 C9 SING 28 M_803_00001 C8 C10 SING 29 M_803_00001 C8 H8 SING 30 M_803_00001 C9 H9 SING 31 M_803_00001 C10 C11 SING 32 M_803_00001 C10 H101 SING 33 M_803_00001 C10 H102 SING 34 M_803_00001 C11 C12 SING 35 M_803_00001 C11 H111 SING 36 M_803_00001 C11 H112 SING 37 M_803_00001 C12 C13 SING 38 M_803_00001 C12 O1 SING 39 M_803_00001 C12 H12 SING 40 M_803_00001 C13 C14 SING 41 M_803_00001 C13 H131 SING 42 M_803_00001 C13 H132 SING 43 M_803_00001 C14 O3 SING 44 M_803_00001 C14 C15 SING 45 M_803_00001 C14 H14 SING 46 M_803_00001 O3 HO3 SING 47 M_803_00001 C15 C22 SING 48 M_803_00001 C15 H151 SING 49 M_803_00001 C15 H152 SING 50 M_803_00001 C22 O2 DOUB 51 M_803_00001 C22 O1 SING 52 M_803_00001 O4 C23 SING 53 M_803_00001 C23 O5 DOUB 54 M_803_00001 C23 C16 SING 55 M_803_00001 C16 C19 SING 56 M_803_00001 C16 C17 SING 57 M_803_00001 C16 H16 SING 58 M_803_00001 C19 H191 SING 59 M_803_00001 C19 H192 SING 60 M_803_00001 C19 H193 SING 61 M_803_00001 C17 C18 SING 62 M_803_00001 C17 H171 SING 63 M_803_00001 C17 H172 SING 64 M_803_00001 C18 H181 SING 65 M_803_00001 C18 H182 SING 66 M_803_00001 C18 H183 SING 67 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_803_00001 SMILES 'CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C' M_803_00001 SMILES_CANONICAL ;CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C ; M_803_00001 InChI ;InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 ; M_803_00001 InChIKey PCZOHLXUXFIOCF-BXMDZJJMSA-N # _pdbx_chem_comp_model_audit.model_id M_803_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_8AD_00001 # _pdbx_chem_comp_model.id M_8AD_00001 _pdbx_chem_comp_model.comp_id 8AD # _pdbx_chem_comp_model_reference.model_id M_8AD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KAFRAK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_8AD_00001 experiment_temperature 295.0 M_8AD_00001 publication_doi None M_8AD_00001 r_factor 6.2 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_8AD_00001 C1 C 0 -12.647 1.782 26.678 1 M_8AD_00001 C2 C 0 -11.570 1.766 27.497 2 M_8AD_00001 C3 C 0 -11.645 2.358 28.771 3 M_8AD_00001 C4 C 0 -12.774 2.965 29.223 4 M_8AD_00001 C5 C 0 -17.379 4.040 28.606 5 M_8AD_00001 C6 C 0 -18.537 3.955 27.931 6 M_8AD_00001 C7 C 0 -18.596 3.325 26.669 7 M_8AD_00001 C8 C 0 -17.464 2.819 26.116 8 M_8AD_00001 C9 C 0 -15.020 2.358 26.272 9 M_8AD_00001 N10 N 0 -15.084 3.549 28.844 10 M_8AD_00001 C11 C 0 -13.870 2.368 27.086 11 M_8AD_00001 C12 C 0 -13.946 2.972 28.386 12 M_8AD_00001 C13 C 0 -16.229 2.888 26.799 13 M_8AD_00001 C14 C 0 -16.190 3.487 28.082 14 M_8AD_00001 N9 N 0 -14.973 1.834 25.019 15 M_8AD_00001 CD1 C 0 -12.694 3.563 30.581 16 M_8AD_00001 OD1 O 0 -11.637 3.555 31.223 17 M_8AD_00001 ND1 N 0 -13.788 4.129 31.070 18 M_8AD_00001 ND2 N 0 -16.840 6.951 35.700 19 M_8AD_00001 CD2 C 0 -13.841 4.739 32.388 20 M_8AD_00001 CD3 C 0 -15.278 5.061 32.764 21 M_8AD_00001 CD4 C 0 -15.338 5.783 34.131 22 M_8AD_00001 CD5 C 0 -16.742 6.075 34.530 23 M_8AD_00001 CD7 C 0 -18.259 7.281 35.975 24 M_8AD_00001 CD8 C 0 -16.227 6.328 36.864 25 M_8AD_00001 H1 H 0 -12.573 1.339 25.695 26 M_8AD_00001 H2 H 0 -10.652 1.300 27.172 27 M_8AD_00001 H3 H 0 -10.776 2.328 29.412 28 M_8AD_00001 H5 H 0 -17.357 4.538 29.564 29 M_8AD_00001 H6 H 0 -19.435 4.375 28.360 30 M_8AD_00001 H7 H 0 -19.538 3.247 26.146 31 M_8AD_00001 H8 H 0 -17.509 2.356 25.141 32 M_8AD_00001 H9A H 0 -14.046 1.514 24.825 33 M_8AD_00001 H9B H 0 -15.611 1.067 24.954 34 M_8AD_00001 HD1 H 0 -14.615 4.136 30.507 35 M_8AD_00001 HD21 H 0 -13.251 5.667 32.381 36 M_8AD_00001 HD22 H 0 -13.420 4.041 33.127 37 M_8AD_00001 HD31 H 0 -15.716 5.712 31.993 38 M_8AD_00001 HD32 H 0 -15.854 4.126 32.824 39 M_8AD_00001 HD41 H 0 -14.782 6.729 34.060 40 M_8AD_00001 HD42 H 0 -14.875 5.142 34.895 41 M_8AD_00001 HD51 H 0 -17.244 5.124 34.763 42 M_8AD_00001 HD52 H 0 -17.251 6.561 33.685 43 M_8AD_00001 HD71 H 0 -18.319 7.938 36.854 44 M_8AD_00001 HD72 H 0 -18.692 7.793 35.103 45 M_8AD_00001 HD73 H 0 -18.819 6.354 36.171 46 M_8AD_00001 HD81 H 0 -15.165 6.130 36.657 47 M_8AD_00001 HD82 H 0 -16.741 5.381 37.085 48 M_8AD_00001 HD83 H 0 -16.312 7.003 37.728 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_8AD_00001 C1 C2 DOUB 1 M_8AD_00001 C1 C11 SING 2 M_8AD_00001 C1 H1 SING 3 M_8AD_00001 C2 C3 SING 4 M_8AD_00001 C2 H2 SING 5 M_8AD_00001 C3 C4 DOUB 6 M_8AD_00001 C3 H3 SING 7 M_8AD_00001 C4 C12 SING 8 M_8AD_00001 C4 CD1 SING 9 M_8AD_00001 C5 C6 DOUB 10 M_8AD_00001 C5 C14 SING 11 M_8AD_00001 C5 H5 SING 12 M_8AD_00001 C6 C7 SING 13 M_8AD_00001 C6 H6 SING 14 M_8AD_00001 C7 C8 DOUB 15 M_8AD_00001 C7 H7 SING 16 M_8AD_00001 C8 C13 SING 17 M_8AD_00001 C8 H8 SING 18 M_8AD_00001 C9 C11 DOUB 19 M_8AD_00001 C9 C13 SING 20 M_8AD_00001 C9 N9 SING 21 M_8AD_00001 N10 C12 DOUB 22 M_8AD_00001 N10 C14 SING 23 M_8AD_00001 C11 C12 SING 24 M_8AD_00001 C13 C14 DOUB 25 M_8AD_00001 N9 H9A SING 26 M_8AD_00001 N9 H9B SING 27 M_8AD_00001 CD1 OD1 DOUB 28 M_8AD_00001 CD1 ND1 SING 29 M_8AD_00001 ND1 CD2 SING 30 M_8AD_00001 ND1 HD1 SING 31 M_8AD_00001 ND2 CD5 SING 32 M_8AD_00001 ND2 CD7 SING 33 M_8AD_00001 ND2 CD8 SING 34 M_8AD_00001 CD2 CD3 SING 35 M_8AD_00001 CD2 HD21 SING 36 M_8AD_00001 CD2 HD22 SING 37 M_8AD_00001 CD3 CD4 SING 38 M_8AD_00001 CD3 HD31 SING 39 M_8AD_00001 CD3 HD32 SING 40 M_8AD_00001 CD4 CD5 SING 41 M_8AD_00001 CD4 HD41 SING 42 M_8AD_00001 CD4 HD42 SING 43 M_8AD_00001 CD5 HD51 SING 44 M_8AD_00001 CD5 HD52 SING 45 M_8AD_00001 CD7 HD71 SING 46 M_8AD_00001 CD7 HD72 SING 47 M_8AD_00001 CD7 HD73 SING 48 M_8AD_00001 CD8 HD81 SING 49 M_8AD_00001 CD8 HD82 SING 50 M_8AD_00001 CD8 HD83 SING 51 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_8AD_00001 SMILES 'CN(C)CCCCNC(=O)c1cccc2c1nc3ccccc3c2N' M_8AD_00001 SMILES_CANONICAL 'CN(C)CCCCNC(=O)c1cccc2c1nc3ccccc3c2N' M_8AD_00001 InChI ;InChI=1S/C20H24N4O/c1-24(2)13-6-5-12-22-20(25)16-10-7-9-15-18(21)14-8-3-4-11-17(14)23-19(15)16/h3-4,7-11H,5-6,12-13H2,1-2H3,(H2,21,23)(H,22,25) ; M_8AD_00001 InChIKey AMFZHKPIXJORQY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_8AD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_8AR_00001 # _pdbx_chem_comp_model.id M_8AR_00001 _pdbx_chem_comp_model.comp_id 8AR # _pdbx_chem_comp_model_reference.model_id M_8AR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code REZKOX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_8AR_00001 experiment_temperature 120.0 M_8AR_00001 publication_doi 10.1107/S1600536807007763 M_8AR_00001 r_factor 1.91 M_8AR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_8AR_00001 AS AS 0 -0.224 9.461 9.612 1 M_8AR_00001 O1 O -1 0.692 8.675 8.460 2 M_8AR_00001 O2 O 0 -1.787 8.730 9.625 3 M_8AR_00001 O3 O -1 -0.433 11.080 9.229 4 M_8AR_00001 O4 O 0 0.382 9.267 11.148 5 M_8AR_00001 HO2 H 0 -2.264 9.127 9.056 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_8AR_00001 AS O1 SING 1 M_8AR_00001 AS O2 SING 2 M_8AR_00001 AS O3 SING 3 M_8AR_00001 AS O4 DOUB 4 M_8AR_00001 O2 HO2 SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_8AR_00001 SMILES 'O[As](=O)([O-])[O-]' M_8AR_00001 SMILES_CANONICAL 'O[As](=O)([O-])[O-]' M_8AR_00001 InChI 'InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2' M_8AR_00001 InChIKey DJHGAFSJWGLOIV-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_8AR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_8CL_00001 # _pdbx_chem_comp_model.id M_8CL_00001 _pdbx_chem_comp_model.comp_id 8CL # _pdbx_chem_comp_model_reference.model_id M_8CL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAJVIB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_8CL_00001 experiment_temperature 295.0 M_8CL_00001 publication_doi 10.1021/ic00061a022 M_8CL_00001 r_factor 2.8 M_8CL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_8CL_00001 CL6 CL 0 9.420 4.586 7.973 1 M_8CL_00001 C1 C 0 7.870 5.318 8.242 2 M_8CL_00001 C2 C 0 6.751 4.617 8.170 3 M_8CL_00001 C3 C 0 5.537 5.230 8.435 4 M_8CL_00001 C4 C 0 5.477 6.487 8.624 5 M_8CL_00001 C5 C 0 6.575 7.195 8.647 6 M_8CL_00001 C6 C 0 7.797 6.603 8.401 7 M_8CL_00001 H2 H 0 6.779 3.696 7.936 8 M_8CL_00001 H3 H 0 4.743 4.708 8.475 9 M_8CL_00001 H4 H 0 4.633 6.911 8.743 10 M_8CL_00001 H5 H 0 6.530 8.125 8.835 11 M_8CL_00001 H6 H 0 8.579 7.136 8.347 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_8CL_00001 CL6 C1 SING 1 M_8CL_00001 C2 C1 DOUB 2 M_8CL_00001 C1 C6 SING 3 M_8CL_00001 C2 C3 SING 4 M_8CL_00001 C2 H2 SING 5 M_8CL_00001 C3 C4 DOUB 6 M_8CL_00001 C3 H3 SING 7 M_8CL_00001 C4 C5 SING 8 M_8CL_00001 C4 H4 SING 9 M_8CL_00001 C6 C5 DOUB 10 M_8CL_00001 C5 H5 SING 11 M_8CL_00001 C6 H6 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_8CL_00001 SMILES 'c1ccc(cc1)Cl' M_8CL_00001 SMILES_CANONICAL 'c1ccc(cc1)Cl' M_8CL_00001 InChI InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H M_8CL_00001 InChIKey MVPPADPHJFYWMZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_8CL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_8H8_00001 # _pdbx_chem_comp_model.id M_8H8_00001 _pdbx_chem_comp_model.comp_id 8H8 # _pdbx_chem_comp_model_reference.model_id M_8H8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RAJQEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_8H8_00001 experiment_temperature 293.0 M_8H8_00001 publication_doi 10.1107/S1600536804024250 M_8H8_00001 r_factor 3.42 M_8H8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_8H8_00001 FAG F 0 1.342 7.327 0.129 1 M_8H8_00001 CAF C 0 1.356 7.623 -1.193 2 M_8H8_00001 CAI C 0 0.869 6.712 -2.079 3 M_8H8_00001 CAH C 0 0.868 7.038 -3.433 4 M_8H8_00001 OAJ O 0 0.382 6.115 -4.283 5 M_8H8_00001 CAE C 0 1.352 8.274 -3.852 6 M_8H8_00001 CAA C 0 1.846 9.167 -2.931 7 M_8H8_00001 CAB C 0 1.857 8.859 -1.572 8 M_8H8_00001 CAC C 0 2.398 9.744 -0.587 9 M_8H8_00001 NAD N 0 2.845 10.419 0.216 10 M_8H8_00001 H1 H 0 0.545 5.890 -1.787 11 M_8H8_00001 H2 H 0 0.425 6.400 -5.051 12 M_8H8_00001 H3 H 0 1.342 8.495 -4.756 13 M_8H8_00001 H4 H 0 2.177 9.986 -3.219 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_8H8_00001 NAD CAC TRIP 1 M_8H8_00001 CAC CAB SING 2 M_8H8_00001 CAB CAA DOUB 3 M_8H8_00001 CAB CAF SING 4 M_8H8_00001 CAA CAE SING 5 M_8H8_00001 FAG CAF SING 6 M_8H8_00001 CAF CAI DOUB 7 M_8H8_00001 CAE CAH DOUB 8 M_8H8_00001 CAI CAH SING 9 M_8H8_00001 CAH OAJ SING 10 M_8H8_00001 CAI H1 SING 11 M_8H8_00001 OAJ H2 SING 12 M_8H8_00001 CAE H3 SING 13 M_8H8_00001 CAA H4 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_8H8_00001 SMILES 'c1cc(c(cc1O)F)C#N' M_8H8_00001 SMILES_CANONICAL 'c1cc(c(cc1O)F)C#N' M_8H8_00001 InChI 'InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H' M_8H8_00001 InChIKey REIVHYDACHXPNH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_8H8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_8JZ_00001 # _pdbx_chem_comp_model.id M_8JZ_00001 _pdbx_chem_comp_model.comp_id 8JZ # _pdbx_chem_comp_model_reference.model_id M_8JZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FICYUM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_8JZ_00001 experiment_temperature 150.0 M_8JZ_00001 publication_doi 10.1107/S1600536805000371 M_8JZ_00001 r_factor 3.99 M_8JZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_8JZ_00001 OAC O 0 0.974 0.491 4.930 1 M_8JZ_00001 CAH C 0 1.148 0.194 6.083 2 M_8JZ_00001 CAB C 0 0.487 -0.942 6.801 3 M_8JZ_00001 OAG O 0 1.982 0.860 6.897 4 M_8JZ_00001 CAF C 0 2.703 1.974 6.294 5 M_8JZ_00001 CAE C 0 3.530 2.611 7.385 6 M_8JZ_00001 CAD C 0 2.710 3.337 8.438 7 M_8JZ_00001 CAA C 0 3.565 3.892 9.563 8 M_8JZ_00001 HAB H 0 1.164 -1.597 6.903 9 M_8JZ_00001 HABA H 0 0.156 -0.649 7.673 10 M_8JZ_00001 HABB H 0 -0.214 -1.259 6.214 11 M_8JZ_00001 HAF H 0 2.054 2.632 5.957 12 M_8JZ_00001 HAFA H 0 3.286 1.625 5.558 13 M_8JZ_00001 HAE H 0 4.062 1.917 7.843 14 M_8JZ_00001 HAEA H 0 4.173 3.266 6.952 15 M_8JZ_00001 HAD H 0 2.226 4.086 8.024 16 M_8JZ_00001 HADA H 0 2.047 2.707 8.802 17 M_8JZ_00001 HAA H 0 2.998 4.406 10.239 18 M_8JZ_00001 HAAA H 0 4.070 3.182 9.991 19 M_8JZ_00001 HAAB H 0 4.234 4.484 9.191 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_8JZ_00001 OAC CAH DOUB 1 M_8JZ_00001 CAH CAB SING 2 M_8JZ_00001 CAH OAG SING 3 M_8JZ_00001 OAG CAF SING 4 M_8JZ_00001 CAF CAE SING 5 M_8JZ_00001 CAE CAD SING 6 M_8JZ_00001 CAD CAA SING 7 M_8JZ_00001 CAB HAB SING 8 M_8JZ_00001 CAB HABA SING 9 M_8JZ_00001 CAB HABB SING 10 M_8JZ_00001 CAF HAF SING 11 M_8JZ_00001 CAF HAFA SING 12 M_8JZ_00001 CAE HAE SING 13 M_8JZ_00001 CAE HAEA SING 14 M_8JZ_00001 CAD HAD SING 15 M_8JZ_00001 CAD HADA SING 16 M_8JZ_00001 CAA HAA SING 17 M_8JZ_00001 CAA HAAA SING 18 M_8JZ_00001 CAA HAAB SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_8JZ_00001 SMILES 'CCCCOC(=O)C' M_8JZ_00001 SMILES_CANONICAL 'CCCCOC(=O)C' M_8JZ_00001 InChI 'InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3' M_8JZ_00001 InChIKey DKPFZGUDAPQIHT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_8JZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_8K6_00001 # _pdbx_chem_comp_model.id M_8K6_00001 _pdbx_chem_comp_model.comp_id 8K6 # _pdbx_chem_comp_model_reference.model_id M_8K6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NOCTDC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_8K6_00001 experiment_temperature 295.0 M_8K6_00001 publication_doi 10.1107/S0567740872007332 M_8K6_00001 r_factor 8.0 M_8K6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_8K6_00001 C1 C 0 -3.406 1.576 -10.140 1 M_8K6_00001 C2 C 0 -2.984 0.640 -9.060 2 M_8K6_00001 C3 C 0 -2.598 1.303 -7.769 3 M_8K6_00001 C4 C 0 -2.191 0.371 -6.663 4 M_8K6_00001 C5 C 0 -1.778 1.039 -5.364 5 M_8K6_00001 C6 C 0 -1.394 0.088 -4.251 6 M_8K6_00001 C7 C 0 -0.978 0.751 -2.961 7 M_8K6_00001 C8 C 0 -0.608 -0.199 -1.848 8 M_8K6_00001 C9 C 0 -0.176 0.483 -0.564 9 M_8K6_00001 C10 C 0 0.176 -0.483 0.564 10 M_8K6_00001 C11 C 0 0.608 0.199 1.848 11 M_8K6_00001 C12 C 0 0.978 -0.751 2.961 12 M_8K6_00001 C13 C 0 1.394 -0.088 4.251 13 M_8K6_00001 C14 C 0 1.778 -1.039 5.364 14 M_8K6_00001 C15 C 0 2.191 -0.371 6.663 15 M_8K6_00001 C16 C 0 2.598 -1.303 7.769 16 M_8K6_00001 C17 C 0 2.984 -0.640 9.060 17 M_8K6_00001 C18 C 0 3.406 -1.576 10.140 18 M_8K6_00001 H11C H 0 -3.637 1.014 -11.023 19 M_8K6_00001 H12C H 0 -2.590 2.254 -10.364 20 M_8K6_00001 H13C H 0 -4.248 2.132 -9.822 21 M_8K6_00001 H21C H 0 -2.144 0.085 -9.412 22 M_8K6_00001 H22C H 0 -3.799 -0.025 -8.864 23 M_8K6_00001 H31C H 0 -3.439 1.872 -7.426 24 M_8K6_00001 H32C H 0 -1.780 1.958 -7.970 25 M_8K6_00001 H41C H 0 -3.016 -0.275 -6.454 26 M_8K6_00001 H42C H 0 -1.361 -0.212 -7.011 27 M_8K6_00001 H51C H 0 -2.598 1.635 -5.023 28 M_8K6_00001 H52C H 0 -0.939 1.666 -5.567 29 M_8K6_00001 H61C H 0 -2.233 -0.540 -4.046 30 M_8K6_00001 H62C H 0 -0.577 -0.513 -4.594 31 M_8K6_00001 H71C H 0 -1.793 1.357 -2.624 32 M_8K6_00001 H72C H 0 -0.132 1.374 -3.164 33 M_8K6_00001 H81C H 0 -1.462 -0.809 -1.634 34 M_8K6_00001 H82C H 0 0.192 -0.819 -2.189 35 M_8K6_00001 H91C H 0 -0.976 1.112 -0.230 36 M_8K6_00001 H92C H 0 0.684 1.078 -0.776 37 M_8K6_00001 H101 H 0 -0.684 -1.078 0.776 38 M_8K6_00001 H102 H 0 0.976 -1.112 0.230 39 M_8K6_00001 H111 H 0 -0.192 0.819 2.189 40 M_8K6_00001 H112 H 0 1.462 0.809 1.634 41 M_8K6_00001 H121 H 0 0.132 -1.374 3.164 42 M_8K6_00001 H122 H 0 1.793 -1.357 2.624 43 M_8K6_00001 H131 H 0 0.577 0.513 4.594 44 M_8K6_00001 H132 H 0 2.233 0.540 4.046 45 M_8K6_00001 H141 H 0 0.939 -1.666 5.567 46 M_8K6_00001 H142 H 0 2.598 -1.635 5.023 47 M_8K6_00001 H151 H 0 1.361 0.212 7.011 48 M_8K6_00001 H152 H 0 3.016 0.275 6.454 49 M_8K6_00001 H161 H 0 1.780 -1.958 7.970 50 M_8K6_00001 H162 H 0 3.439 -1.872 7.426 51 M_8K6_00001 H171 H 0 2.144 -0.085 9.412 52 M_8K6_00001 H172 H 0 3.799 0.025 8.864 53 M_8K6_00001 H181 H 0 3.637 -1.014 11.023 54 M_8K6_00001 H182 H 0 2.590 -2.254 10.364 55 M_8K6_00001 H183 H 0 4.248 -2.132 9.822 56 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_8K6_00001 C1 C2 SING 1 M_8K6_00001 C2 C3 SING 2 M_8K6_00001 C3 C4 SING 3 M_8K6_00001 C4 C5 SING 4 M_8K6_00001 C5 C6 SING 5 M_8K6_00001 C6 C7 SING 6 M_8K6_00001 C7 C8 SING 7 M_8K6_00001 C8 C9 SING 8 M_8K6_00001 C9 C10 SING 9 M_8K6_00001 C10 C11 SING 10 M_8K6_00001 C11 C12 SING 11 M_8K6_00001 C12 C13 SING 12 M_8K6_00001 C13 C14 SING 13 M_8K6_00001 C14 C15 SING 14 M_8K6_00001 C15 C16 SING 15 M_8K6_00001 C16 C17 SING 16 M_8K6_00001 C17 C18 SING 17 M_8K6_00001 C1 H11C SING 18 M_8K6_00001 C1 H12C SING 19 M_8K6_00001 C1 H13C SING 20 M_8K6_00001 C2 H21C SING 21 M_8K6_00001 C2 H22C SING 22 M_8K6_00001 C3 H31C SING 23 M_8K6_00001 C3 H32C SING 24 M_8K6_00001 C4 H41C SING 25 M_8K6_00001 C4 H42C SING 26 M_8K6_00001 C5 H51C SING 27 M_8K6_00001 C5 H52C SING 28 M_8K6_00001 C6 H61C SING 29 M_8K6_00001 C6 H62C SING 30 M_8K6_00001 C7 H71C SING 31 M_8K6_00001 C7 H72C SING 32 M_8K6_00001 C8 H81C SING 33 M_8K6_00001 C8 H82C SING 34 M_8K6_00001 C9 H91C SING 35 M_8K6_00001 C9 H92C SING 36 M_8K6_00001 C10 H101 SING 37 M_8K6_00001 C10 H102 SING 38 M_8K6_00001 C11 H111 SING 39 M_8K6_00001 C11 H112 SING 40 M_8K6_00001 C12 H121 SING 41 M_8K6_00001 C12 H122 SING 42 M_8K6_00001 C13 H131 SING 43 M_8K6_00001 C13 H132 SING 44 M_8K6_00001 C14 H141 SING 45 M_8K6_00001 C14 H142 SING 46 M_8K6_00001 C15 H151 SING 47 M_8K6_00001 C15 H152 SING 48 M_8K6_00001 C16 H161 SING 49 M_8K6_00001 C16 H162 SING 50 M_8K6_00001 C17 H171 SING 51 M_8K6_00001 C17 H172 SING 52 M_8K6_00001 C18 H181 SING 53 M_8K6_00001 C18 H182 SING 54 M_8K6_00001 C18 H183 SING 55 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_8K6_00001 SMILES CCCCCCCCCCCCCCCCCC M_8K6_00001 SMILES_CANONICAL CCCCCCCCCCCCCCCCCC M_8K6_00001 InChI InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 M_8K6_00001 InChIKey RZJRJXONCZWCBN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_8K6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_8MO_00001 # _pdbx_chem_comp_model.id M_8MO_00001 _pdbx_chem_comp_model.comp_id 8MO # _pdbx_chem_comp_model_reference.model_id M_8MO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XANTOX01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_8MO_00001 experiment_temperature 295.0 M_8MO_00001 publication_doi None M_8MO_00001 r_factor 8.3 M_8MO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_8MO_00001 C1 C 0 2.043 3.312 0.865 1 M_8MO_00001 C2 C 0 2.068 -0.110 3.778 2 M_8MO_00001 C3 C 0 1.088 0.687 3.444 3 M_8MO_00001 C4 C 0 5.970 1.392 2.461 4 M_8MO_00001 C5 C 0 3.888 4.609 -0.804 5 M_8MO_00001 C6 C 0 2.548 5.051 -0.706 6 M_8MO_00001 C7 C 0 1.687 4.428 0.088 7 M_8MO_00001 C8 C 0 1.175 2.643 1.730 8 M_8MO_00001 C9 C 0 1.663 1.624 2.468 9 M_8MO_00001 C10 C 0 2.997 1.228 2.329 10 M_8MO_00001 C11 C 0 3.873 1.840 1.519 11 M_8MO_00001 C12 C 0 3.389 2.884 0.783 12 M_8MO_00001 O1 O 0 4.267 3.541 -0.046 13 M_8MO_00001 O2 O 0 3.249 0.149 3.161 14 M_8MO_00001 O3 O 0 5.165 1.442 1.308 15 M_8MO_00001 O4 O 0 4.759 5.087 -1.500 16 M_8MO_00001 H2 H 0 1.937 -0.818 4.397 17 M_8MO_00001 H3 H 0 0.192 0.692 3.772 18 M_8MO_00001 H41 H 0 5.606 0.723 3.025 19 M_8MO_00001 H42 H 0 5.939 2.233 2.904 20 M_8MO_00001 H43 H 0 6.876 1.179 2.254 21 M_8MO_00001 H6 H 0 2.258 5.802 -1.202 22 M_8MO_00001 H7 H 0 0.795 4.749 0.126 23 M_8MO_00001 H8 H 0 0.269 2.909 1.804 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_8MO_00001 C1 C7 SING 1 M_8MO_00001 C1 C8 DOUB 2 M_8MO_00001 C1 C12 SING 3 M_8MO_00001 C2 C3 DOUB 4 M_8MO_00001 C2 O2 SING 5 M_8MO_00001 C2 H2 SING 6 M_8MO_00001 C3 C9 SING 7 M_8MO_00001 C3 H3 SING 8 M_8MO_00001 C4 O3 SING 9 M_8MO_00001 C4 H41 SING 10 M_8MO_00001 C4 H42 SING 11 M_8MO_00001 C4 H43 SING 12 M_8MO_00001 C5 C6 SING 13 M_8MO_00001 C5 O1 SING 14 M_8MO_00001 C5 O4 DOUB 15 M_8MO_00001 C6 C7 DOUB 16 M_8MO_00001 C6 H6 SING 17 M_8MO_00001 C7 H7 SING 18 M_8MO_00001 C8 C9 SING 19 M_8MO_00001 C8 H8 SING 20 M_8MO_00001 C9 C10 DOUB 21 M_8MO_00001 C10 C11 SING 22 M_8MO_00001 C10 O2 SING 23 M_8MO_00001 C11 C12 DOUB 24 M_8MO_00001 C11 O3 SING 25 M_8MO_00001 C12 O1 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_8MO_00001 SMILES 'COc1c2c(ccc(=O)o2)cc3c1occ3' M_8MO_00001 SMILES_CANONICAL 'COc1c2c(ccc(=O)o2)cc3c1occ3' M_8MO_00001 InChI 'InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3' M_8MO_00001 InChIKey QXKHYNVANLEOEG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_8MO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_8PR_00001 # _pdbx_chem_comp_model.id M_8PR_00001 _pdbx_chem_comp_model.comp_id 8PR # _pdbx_chem_comp_model_reference.model_id M_8PR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BEGWEQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_8PR_00001 experiment_temperature 173.0 M_8PR_00001 publication_doi 10.1023/A:1025622809025 M_8PR_00001 r_factor 6.62 M_8PR_00001 all_atoms_have_sites Y M_8PR_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_8PR_00001 FAA F 0 11.394 16.478 13.925 1 M_8PR_00001 CAB C 0 10.476 18.625 14.063 2 M_8PR_00001 CAC C 0 12.409 18.188 12.765 3 M_8PR_00001 CAD C 0 10.745 18.757 9.569 4 M_8PR_00001 CAE C 0 10.582 20.016 13.749 5 M_8PR_00001 CAF C 0 12.460 19.541 12.386 6 M_8PR_00001 CAG C 0 11.072 17.423 9.378 7 M_8PR_00001 CAH C 0 8.919 18.200 10.995 8 M_8PR_00001 CAI C 0 12.172 24.291 13.062 9 M_8PR_00001 CAJ C 0 11.892 22.915 13.617 10 M_8PR_00001 CAK C 0 10.771 23.841 11.137 11 M_8PR_00001 CAL C 0 9.658 14.791 10.827 12 M_8PR_00001 CAM C 0 10.264 21.510 10.397 13 M_8PR_00001 NAN N 0 11.037 24.754 12.277 14 M_8PR_00001 OAO O 0 9.403 20.459 10.724 15 M_8PR_00001 OAP O 0 10.413 15.115 9.878 16 M_8PR_00001 OAQ O 0 8.610 15.783 11.211 17 M_8PR_00001 CAR C 0 11.442 17.829 13.603 18 M_8PR_00001 CAS C 0 9.720 19.154 10.386 19 M_8PR_00001 CAT C 0 11.555 20.482 12.891 20 M_8PR_00001 CAU C 0 10.275 16.522 10.025 21 M_8PR_00001 CAV C 0 9.273 16.881 10.754 22 M_8PR_00001 CAW C 0 10.498 22.417 11.603 23 M_8PR_00001 CAX C 0 11.657 21.908 12.461 24 M_8PR_00001 HAB H 0 9.751 18.285 14.576 25 M_8PR_00001 HAC H 0 13.040 17.558 12.435 26 M_8PR_00001 HAD H 0 11.252 19.418 9.115 27 M_8PR_00001 HAE H 0 9.973 20.630 14.137 28 M_8PR_00001 HAF H 0 13.127 19.824 11.771 29 M_8PR_00001 HAG H 0 11.802 17.152 8.833 30 M_8PR_00001 HAH H 0 8.176 18.436 11.542 31 M_8PR_00001 HAI H 0 12.981 24.259 12.493 32 M_8PR_00001 HAIA H 0 12.341 24.920 13.806 33 M_8PR_00001 HAJ H 0 12.659 22.616 14.166 34 M_8PR_00001 HAJA H 0 11.092 22.947 14.198 35 M_8PR_00001 HAK H 0 11.553 23.841 10.529 36 M_8PR_00001 HAKA H 0 9.990 24.174 10.628 37 M_8PR_00001 HAL H 0 9.208 13.941 10.587 38 M_8PR_00001 HALA H 0 10.221 14.612 11.621 39 M_8PR_00001 HAM H 0 9.871 22.040 9.657 40 M_8PR_00001 HAMA H 0 11.129 21.143 10.087 41 M_8PR_00001 HNAN H 0 11.197 25.685 11.906 42 M_8PR_00001 HAW H 0 9.669 22.421 12.162 43 M_8PR_00001 HAX H 0 12.470 21.965 11.882 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_8PR_00001 FAA CAR SING 1 M_8PR_00001 CAR CAB DOUB 2 M_8PR_00001 CAB CAE SING 3 M_8PR_00001 CAB HAB SING 4 M_8PR_00001 CAR CAC SING 5 M_8PR_00001 CAC CAF DOUB 6 M_8PR_00001 CAC HAC SING 7 M_8PR_00001 CAS CAD DOUB 8 M_8PR_00001 CAD CAG SING 9 M_8PR_00001 CAD HAD SING 10 M_8PR_00001 CAE CAT DOUB 11 M_8PR_00001 CAE HAE SING 12 M_8PR_00001 CAF CAT SING 13 M_8PR_00001 CAF HAF SING 14 M_8PR_00001 CAU CAG DOUB 15 M_8PR_00001 CAG HAG SING 16 M_8PR_00001 CAH CAS SING 17 M_8PR_00001 CAH CAV DOUB 18 M_8PR_00001 CAH HAH SING 19 M_8PR_00001 CAJ CAI SING 20 M_8PR_00001 CAI NAN SING 21 M_8PR_00001 CAI HAI SING 22 M_8PR_00001 CAI HAIA SING 23 M_8PR_00001 CAJ CAX SING 24 M_8PR_00001 CAJ HAJ SING 25 M_8PR_00001 CAJ HAJA SING 26 M_8PR_00001 CAW CAK SING 27 M_8PR_00001 NAN CAK SING 28 M_8PR_00001 CAK HAK SING 29 M_8PR_00001 CAK HAKA SING 30 M_8PR_00001 OAQ CAL SING 31 M_8PR_00001 OAP CAL SING 32 M_8PR_00001 CAL HAL SING 33 M_8PR_00001 CAL HALA SING 34 M_8PR_00001 CAW CAM SING 35 M_8PR_00001 CAM OAO SING 36 M_8PR_00001 CAM HAM SING 37 M_8PR_00001 CAM HAMA SING 38 M_8PR_00001 NAN HNAN SING 39 M_8PR_00001 OAO CAS SING 40 M_8PR_00001 CAU OAP SING 41 M_8PR_00001 CAV OAQ SING 42 M_8PR_00001 CAT CAX SING 43 M_8PR_00001 CAV CAU SING 44 M_8PR_00001 CAX CAW SING 45 M_8PR_00001 CAW HAW SING 46 M_8PR_00001 CAX HAX SING 47 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_8PR_00001 SMILES 'c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F' M_8PR_00001 SMILES_CANONICAL 'c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F' M_8PR_00001 InChI ;InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 ; M_8PR_00001 InChIKey AHOUBRCZNHFOSL-YOEHRIQHSA-N # _pdbx_chem_comp_model_audit.model_id M_8PR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_911_00001 # _pdbx_chem_comp_model.id M_911_00001 _pdbx_chem_comp_model.comp_id 911 # _pdbx_chem_comp_model_reference.model_id M_911_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ETHDPH01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_911_00001 experiment_temperature 293.0 M_911_00001 publication_doi 10.1080/10426500210223 M_911_00001 r_factor 4.71 M_911_00001 all_atoms_have_sites Y M_911_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_911_00001 P1 P 0 5.700 7.179 -0.287 1 M_911_00001 O2 O 0 5.281 8.616 -0.256 2 M_911_00001 O3 O 0 7.203 6.989 -0.629 3 M_911_00001 O5 O 0 4.911 6.306 -1.272 4 M_911_00001 C7 C 0 5.435 6.406 1.351 5 M_911_00001 P8 P 0 3.694 6.434 1.934 6 M_911_00001 O9 O 0 3.628 5.749 3.262 7 M_911_00001 O10 O 0 2.852 5.743 0.854 8 M_911_00001 O12 O 0 3.281 7.916 2.074 9 M_911_00001 O14 O 0 5.846 5.041 1.299 10 M_911_00001 C16 C 0 6.315 7.121 2.381 11 M_911_00001 HO3 H 0 7.804 7.721 -0.302 12 M_911_00001 HO5 H 0 5.310 6.145 -2.224 13 M_911_00001 HO10 H 0 2.161 4.930 1.203 14 M_911_00001 HO12 H 0 2.731 8.329 1.350 15 M_911_00001 HO14 H 0 5.374 4.521 0.625 16 M_911_00001 H16 H 0 6.179 6.698 3.353 17 M_911_00001 H16A H 0 6.080 8.172 2.422 18 M_911_00001 H16B H 0 7.361 7.024 2.111 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_911_00001 O2 P1 DOUB 1 M_911_00001 P1 O5 SING 2 M_911_00001 P1 C7 SING 3 M_911_00001 P1 O3 SING 4 M_911_00001 O3 HO3 SING 5 M_911_00001 O5 HO5 SING 6 M_911_00001 C16 C7 SING 7 M_911_00001 C7 O14 SING 8 M_911_00001 C7 P8 SING 9 M_911_00001 P8 O9 DOUB 10 M_911_00001 P8 O10 SING 11 M_911_00001 P8 O12 SING 12 M_911_00001 O10 HO10 SING 13 M_911_00001 O12 HO12 SING 14 M_911_00001 O14 HO14 SING 15 M_911_00001 C16 H16 SING 16 M_911_00001 C16 H16A SING 17 M_911_00001 C16 H16B SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_911_00001 SMILES 'CC(O)(P(=O)(O)O)P(=O)(O)O' M_911_00001 SMILES_CANONICAL 'CC(O)(P(=O)(O)O)P(=O)(O)O' M_911_00001 InChI 'InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)' M_911_00001 InChIKey DBVJJBKOTRCVKF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_911_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_94W_00001 # _pdbx_chem_comp_model.id M_94W_00001 _pdbx_chem_comp_model.comp_id 94W # _pdbx_chem_comp_model_reference.model_id M_94W_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAYVIE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_94W_00001 experiment_temperature 130.0 M_94W_00001 publication_doi 10.1107/S1600536812028152 M_94W_00001 r_factor 3.33 M_94W_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_94W_00001 C01 C 0 9.753 3.697 2.800 1 M_94W_00001 O02 O 0 10.253 3.686 1.510 2 M_94W_00001 C03 C 0 9.830 4.739 0.633 3 M_94W_00001 C04 C 0 10.193 2.656 3.610 4 M_94W_00001 C05 C 0 9.736 2.618 4.918 5 M_94W_00001 C06 C 0 8.848 3.585 5.426 6 M_94W_00001 C07 C 0 8.436 4.619 4.600 7 M_94W_00001 C08 C 0 8.884 4.678 3.283 8 M_94W_00001 N09 N 0 8.461 3.403 6.755 9 M_94W_00001 C10 C 0 9.040 2.352 7.260 10 M_94W_00001 N11 N 0 8.859 1.928 8.521 11 M_94W_00001 S12 S 0 10.102 1.454 6.165 12 M_94W_00001 H04 H 0 10.786 1.992 3.276 13 M_94W_00001 H08 H 0 8.599 5.384 2.714 14 M_94W_00001 H031 H 0 8.852 4.735 0.566 15 M_94W_00001 H032 H 0 10.220 4.601 -0.255 16 M_94W_00001 H033 H 0 10.129 5.601 0.991 17 M_94W_00001 H07 H 0 7.848 5.287 4.931 18 M_94W_00001 H111 H 0 9.277 1.209 8.807 19 M_94W_00001 H112 H 0 8.321 2.369 9.060 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_94W_00001 C01 O02 SING 1 M_94W_00001 C01 C04 SING 2 M_94W_00001 C01 C08 DOUB 3 M_94W_00001 O02 C03 SING 4 M_94W_00001 C04 C05 DOUB 5 M_94W_00001 C05 C06 SING 6 M_94W_00001 C05 S12 SING 7 M_94W_00001 C06 C07 DOUB 8 M_94W_00001 C06 N09 SING 9 M_94W_00001 C07 C08 SING 10 M_94W_00001 N09 C10 DOUB 11 M_94W_00001 C10 N11 SING 12 M_94W_00001 C10 S12 SING 13 M_94W_00001 C04 H04 SING 14 M_94W_00001 C08 H08 SING 15 M_94W_00001 C03 H031 SING 16 M_94W_00001 C03 H032 SING 17 M_94W_00001 C03 H033 SING 18 M_94W_00001 C07 H07 SING 19 M_94W_00001 N11 H111 SING 20 M_94W_00001 N11 H112 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_94W_00001 SMILES 'COc1ccc2c(c1)sc(n2)N' M_94W_00001 SMILES_CANONICAL 'COc1ccc2c(c1)sc(n2)N' M_94W_00001 InChI 'InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)' M_94W_00001 InChIKey KZHGPDSVHSDCMX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_94W_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9AC_00001 # _pdbx_chem_comp_model.id M_9AC_00001 _pdbx_chem_comp_model.comp_id 9AC # _pdbx_chem_comp_model_reference.model_id M_9AC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIZZER # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9AC_00001 experiment_temperature 297.0 M_9AC_00001 publication_doi None M_9AC_00001 r_factor 4.14 M_9AC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9AC_00001 C1 C 0 5.715 7.253 14.087 1 M_9AC_00001 C2 C 0 6.028 6.302 14.992 2 M_9AC_00001 C3 C 0 5.913 4.940 14.688 3 M_9AC_00001 C4 C 0 5.484 4.558 13.463 4 M_9AC_00001 C5 C 0 3.793 5.450 9.139 5 M_9AC_00001 C6 C 0 3.428 6.274 8.149 6 M_9AC_00001 C7 C 0 3.540 7.658 8.309 7 M_9AC_00001 C8 C 0 4.011 8.204 9.458 8 M_9AC_00001 C9 C 0 4.893 7.834 11.784 9 M_9AC_00001 N10 N 0 4.657 5.065 11.305 10 M_9AC_00001 C11 C 0 4.304 5.953 10.373 11 M_9AC_00001 C12 C 0 4.411 7.375 10.546 12 M_9AC_00001 C13 C 0 5.245 6.911 12.786 13 M_9AC_00001 C14 C 0 5.118 5.519 12.481 14 M_9AC_00001 C15 C 0 5.075 9.280 12.059 15 M_9AC_00001 O16 O 0 4.946 10.183 11.373 16 M_9AC_00001 H1 H 0 5.809 8.150 14.318 17 M_9AC_00001 H2 H 0 6.327 6.555 15.836 18 M_9AC_00001 H3 H 0 6.130 4.300 15.326 19 M_9AC_00001 H4 H 0 5.427 3.652 13.260 20 M_9AC_00001 H5 H 0 3.713 4.530 9.020 21 M_9AC_00001 H6 H 0 3.099 5.924 7.351 22 M_9AC_00001 H7 H 0 3.286 8.218 7.611 23 M_9AC_00001 H8 H 0 4.075 9.128 9.537 24 M_9AC_00001 H9 H 0 5.335 9.482 12.928 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9AC_00001 C1 C2 DOUB 1 M_9AC_00001 C1 C13 SING 2 M_9AC_00001 C1 H1 SING 3 M_9AC_00001 C2 C3 SING 4 M_9AC_00001 C2 H2 SING 5 M_9AC_00001 C3 C4 DOUB 6 M_9AC_00001 C3 H3 SING 7 M_9AC_00001 C4 C14 SING 8 M_9AC_00001 C4 H4 SING 9 M_9AC_00001 C5 C6 DOUB 10 M_9AC_00001 C5 C11 SING 11 M_9AC_00001 C5 H5 SING 12 M_9AC_00001 C6 C7 SING 13 M_9AC_00001 C6 H6 SING 14 M_9AC_00001 C7 C8 DOUB 15 M_9AC_00001 C7 H7 SING 16 M_9AC_00001 C8 C12 SING 17 M_9AC_00001 C8 H8 SING 18 M_9AC_00001 C9 C12 DOUB 19 M_9AC_00001 C9 C13 SING 20 M_9AC_00001 C9 C15 SING 21 M_9AC_00001 N10 C11 DOUB 22 M_9AC_00001 N10 C14 SING 23 M_9AC_00001 C11 C12 SING 24 M_9AC_00001 C13 C14 DOUB 25 M_9AC_00001 C15 O16 DOUB 26 M_9AC_00001 C15 H9 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9AC_00001 SMILES 'c1ccc2c(c1)c(c3ccccc3n2)C=O' M_9AC_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c3ccccc3n2)C=O' M_9AC_00001 InChI 'InChI=1S/C14H9NO/c16-9-12-10-5-1-3-7-13(10)15-14-8-4-2-6-11(12)14/h1-9H' M_9AC_00001 InChIKey ISOCABSXIKQOOV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_9AC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9AD_00001 # _pdbx_chem_comp_model.id M_9AD_00001 _pdbx_chem_comp_model.comp_id 9AD # _pdbx_chem_comp_model_reference.model_id M_9AD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KAFPUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9AD_00001 experiment_temperature 295.0 M_9AD_00001 publication_doi None M_9AD_00001 r_factor 3.2 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9AD_00001 C1 C 0 2.748 6.213 20.280 1 M_9AD_00001 C2 C 0 2.351 5.810 19.030 2 M_9AD_00001 C3 C 0 3.125 6.168 17.916 3 M_9AD_00001 C4 C 0 4.244 6.926 18.018 4 M_9AD_00001 C5 C 0 7.247 9.494 20.696 5 M_9AD_00001 C6 C 0 7.666 10.002 21.900 6 M_9AD_00001 C7 C 0 6.989 9.656 23.079 7 M_9AD_00001 C8 C 0 5.903 8.836 23.059 8 M_9AD_00001 C9 C 0 4.328 7.439 21.736 9 M_9AD_00001 N10 N 0 5.769 8.177 19.404 10 M_9AD_00001 C11 C 0 3.669 6.998 20.450 11 M_9AD_00001 C12 C 0 4.666 7.392 19.318 12 M_9AD_00001 C13 C 0 5.442 8.304 21.816 13 M_9AD_00001 C14 C 0 6.127 8.641 20.626 14 M_9AD_00001 N9 N 0 3.654 7.046 22.837 15 M_9AD_00001 CD1 C 0 4.988 7.187 16.725 16 M_9AD_00001 OD1 O 0 4.580 6.807 15.651 17 M_9AD_00001 ND1 N 0 6.158 7.806 16.803 18 M_9AD_00001 ND2 N 0 6.957 9.401 13.517 19 M_9AD_00001 CD2 C 0 6.964 8.074 15.615 20 M_9AD_00001 CD3 C 0 6.454 9.311 14.891 21 M_9AD_00001 CD7 C 0 8.259 9.544 13.467 22 M_9AD_00001 CD8 C 0 6.302 10.536 12.845 23 M_9AD_00001 H1 H 0 2.228 5.824 21.143 24 M_9AD_00001 H2 H 0 1.452 5.224 18.905 25 M_9AD_00001 H3 H 0 2.817 5.826 16.939 26 M_9AD_00001 H5 H 0 7.781 9.751 19.793 27 M_9AD_00001 H6 H 0 8.515 10.667 21.941 28 M_9AD_00001 H7 H 0 7.337 10.048 24.023 29 M_9AD_00001 H8 H 0 5.392 8.589 23.977 30 M_9AD_00001 H9A H 0 2.905 6.440 22.570 31 M_9AD_00001 H9B H 0 4.275 6.558 23.451 32 M_9AD_00001 HD1 H 0 6.497 8.098 17.698 33 M_9AD_00001 HD21 H 0 6.907 7.209 14.938 34 M_9AD_00001 HD22 H 0 8.009 8.236 15.916 35 M_9AD_00001 HD31 H 0 6.779 10.203 15.445 36 M_9AD_00001 HD32 H 0 5.355 9.276 14.864 37 M_9AD_00001 HD71 H 0 8.581 9.606 12.417 38 M_9AD_00001 HD72 H 0 8.547 10.465 13.994 39 M_9AD_00001 HD73 H 0 8.741 8.680 13.948 40 M_9AD_00001 HD81 H 0 6.531 11.465 13.387 41 M_9AD_00001 HD82 H 0 5.213 10.377 12.833 42 M_9AD_00001 HD83 H 0 6.672 10.614 11.811 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9AD_00001 C1 C2 DOUB 1 M_9AD_00001 C1 C11 SING 2 M_9AD_00001 C1 H1 SING 3 M_9AD_00001 C2 C3 SING 4 M_9AD_00001 C2 H2 SING 5 M_9AD_00001 C3 C4 DOUB 6 M_9AD_00001 C3 H3 SING 7 M_9AD_00001 C4 C12 SING 8 M_9AD_00001 C4 CD1 SING 9 M_9AD_00001 C5 C6 DOUB 10 M_9AD_00001 C5 C14 SING 11 M_9AD_00001 C5 H5 SING 12 M_9AD_00001 C6 C7 SING 13 M_9AD_00001 C6 H6 SING 14 M_9AD_00001 C7 C8 DOUB 15 M_9AD_00001 C7 H7 SING 16 M_9AD_00001 C8 C13 SING 17 M_9AD_00001 C8 H8 SING 18 M_9AD_00001 C9 C11 DOUB 19 M_9AD_00001 C9 C13 SING 20 M_9AD_00001 C9 N9 SING 21 M_9AD_00001 N10 C12 DOUB 22 M_9AD_00001 N10 C14 SING 23 M_9AD_00001 C11 C12 SING 24 M_9AD_00001 C13 C14 DOUB 25 M_9AD_00001 N9 H9A SING 26 M_9AD_00001 N9 H9B SING 27 M_9AD_00001 CD1 OD1 DOUB 28 M_9AD_00001 CD1 ND1 SING 29 M_9AD_00001 ND1 CD2 SING 30 M_9AD_00001 ND1 HD1 SING 31 M_9AD_00001 ND2 CD3 SING 32 M_9AD_00001 ND2 CD7 SING 33 M_9AD_00001 ND2 CD8 SING 34 M_9AD_00001 CD2 CD3 SING 35 M_9AD_00001 CD2 HD21 SING 36 M_9AD_00001 CD2 HD22 SING 37 M_9AD_00001 CD3 HD31 SING 38 M_9AD_00001 CD3 HD32 SING 39 M_9AD_00001 CD7 HD71 SING 40 M_9AD_00001 CD7 HD72 SING 41 M_9AD_00001 CD7 HD73 SING 42 M_9AD_00001 CD8 HD81 SING 43 M_9AD_00001 CD8 HD82 SING 44 M_9AD_00001 CD8 HD83 SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9AD_00001 SMILES 'CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2N' M_9AD_00001 SMILES_CANONICAL 'CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2N' M_9AD_00001 InChI ;InChI=1S/C18H20N4O/c1-22(2)11-10-20-18(23)14-8-5-7-13-16(19)12-6-3-4-9-15(12)21-17(13)14/h3-9H,10-11H2,1-2H3,(H2,19,21)(H,20,23) ; M_9AD_00001 InChIKey YLGMVQJPGUHTRO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_9AD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9BE_00001 # _pdbx_chem_comp_model.id M_9BE_00001 _pdbx_chem_comp_model.comp_id 9BE # _pdbx_chem_comp_model_reference.model_id M_9BE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RIRYEX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9BE_00001 experiment_temperature 150.0 M_9BE_00001 publication_doi 10.1107/S1600536807053767 M_9BE_00001 r_factor 3.69 M_9BE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9BE_00001 S01 S 0 11.600 0.690 1.125 1 M_9BE_00001 C02 C 0 12.533 0.746 2.503 2 M_9BE_00001 N03 N 0 12.105 0.774 3.736 3 M_9BE_00001 C04 C 0 10.692 0.793 4.122 4 M_9BE_00001 C05 C 0 10.494 0.153 5.477 5 M_9BE_00001 C06 C 0 10.960 -1.124 5.742 6 M_9BE_00001 C07 C 0 10.759 -1.702 6.991 7 M_9BE_00001 C08 C 0 10.092 -1.008 7.975 8 M_9BE_00001 C09 C 0 9.627 0.261 7.723 9 M_9BE_00001 C10 C 0 9.826 0.850 6.480 10 M_9BE_00001 H2 H 0 13.475 0.758 2.379 11 M_9BE_00001 H3 H 0 10.160 0.305 3.445 12 M_9BE_00001 H4 H 0 10.371 1.729 4.149 13 M_9BE_00001 H5 H 0 11.421 -1.607 5.066 14 M_9BE_00001 H6 H 0 11.082 -2.579 7.165 15 M_9BE_00001 H7 H 0 9.953 -1.406 8.826 16 M_9BE_00001 H8 H 0 9.167 0.739 8.404 17 M_9BE_00001 H9 H 0 9.505 1.729 6.314 18 M_9BE_00001 H1 H 0 12.703 0.789 4.336 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9BE_00001 S01 C02 DOUB 1 M_9BE_00001 C07 C06 DOUB 2 M_9BE_00001 C07 C08 SING 3 M_9BE_00001 C02 N03 SING 4 M_9BE_00001 C06 C05 SING 5 M_9BE_00001 C08 C09 DOUB 6 M_9BE_00001 C05 C04 SING 7 M_9BE_00001 C05 C10 DOUB 8 M_9BE_00001 N03 C04 SING 9 M_9BE_00001 C09 C10 SING 10 M_9BE_00001 C02 H2 SING 11 M_9BE_00001 C04 H3 SING 12 M_9BE_00001 C04 H4 SING 13 M_9BE_00001 C06 H5 SING 14 M_9BE_00001 C07 H6 SING 15 M_9BE_00001 C08 H7 SING 16 M_9BE_00001 C09 H8 SING 17 M_9BE_00001 C10 H9 SING 18 M_9BE_00001 N03 H1 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9BE_00001 SMILES 'c1ccc(cc1)CNC=S' M_9BE_00001 SMILES_CANONICAL 'c1ccc(cc1)CNC=S' M_9BE_00001 InChI 'InChI=1S/C8H9NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)' M_9BE_00001 InChIKey QAADZYUXQLUXFX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_9BE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9CA_00001 # _pdbx_chem_comp_model.id M_9CA_00001 _pdbx_chem_comp_model.comp_id 9CA # _pdbx_chem_comp_model_reference.model_id M_9CA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UNONIV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9CA_00001 experiment_temperature 122.0 M_9CA_00001 publication_doi 10.1107/S1600536811010555 M_9CA_00001 r_factor 2.64 M_9CA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9CA_00001 C9A C 0 2.371 4.358 3.340 1 M_9CA_00001 C1 C 0 1.938 4.116 2.034 2 M_9CA_00001 C2 C 0 2.611 4.762 1.013 3 M_9CA_00001 C3 C 0 3.680 5.626 1.267 4 M_9CA_00001 C4 C 0 4.105 5.861 2.554 5 M_9CA_00001 C4A C 0 3.456 5.219 3.613 6 M_9CA_00001 C4B C 0 3.630 5.220 5.050 7 M_9CA_00001 C5 C 0 4.523 5.856 5.912 8 M_9CA_00001 C6 C 0 4.387 5.669 7.274 9 M_9CA_00001 C7 C 0 3.370 4.859 7.788 10 M_9CA_00001 C8 C 0 2.478 4.206 6.954 11 M_9CA_00001 C8A C 0 2.628 4.382 5.583 12 M_9CA_00001 N9 N 0 1.893 3.846 4.535 13 M_9CA_00001 H1 H 0 1.211 3.531 1.854 14 M_9CA_00001 H2 H 0 2.339 4.614 0.115 15 M_9CA_00001 H3 H 0 4.119 6.056 0.541 16 M_9CA_00001 H4 H 0 4.831 6.453 2.720 17 M_9CA_00001 H5 H 0 5.213 6.410 5.566 18 M_9CA_00001 H6 H 0 4.992 6.097 7.868 19 M_9CA_00001 H7 H 0 3.289 4.754 8.729 20 M_9CA_00001 H8 H 0 1.789 3.657 7.307 21 M_9CA_00001 HN9 H 0 1.203 3.417 4.647 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9CA_00001 C9A C1 DOUB 1 M_9CA_00001 C9A C4A SING 2 M_9CA_00001 C9A N9 SING 3 M_9CA_00001 C1 C2 SING 4 M_9CA_00001 C1 H1 SING 5 M_9CA_00001 C2 C3 DOUB 6 M_9CA_00001 C2 H2 SING 7 M_9CA_00001 C3 C4 SING 8 M_9CA_00001 C3 H3 SING 9 M_9CA_00001 C4 C4A DOUB 10 M_9CA_00001 C4 H4 SING 11 M_9CA_00001 C4A C4B SING 12 M_9CA_00001 C4B C5 DOUB 13 M_9CA_00001 C4B C8A SING 14 M_9CA_00001 C5 C6 SING 15 M_9CA_00001 C5 H5 SING 16 M_9CA_00001 C6 C7 DOUB 17 M_9CA_00001 C6 H6 SING 18 M_9CA_00001 C7 C8 SING 19 M_9CA_00001 C7 H7 SING 20 M_9CA_00001 C8 C8A DOUB 21 M_9CA_00001 C8 H8 SING 22 M_9CA_00001 C8A N9 SING 23 M_9CA_00001 N9 HN9 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9CA_00001 SMILES 'c1ccc2c(c1)c3ccccc3[nH]2' M_9CA_00001 SMILES_CANONICAL 'c1ccc2c(c1)c3ccccc3[nH]2' M_9CA_00001 InChI 'InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H' M_9CA_00001 InChIKey UJOBWOGCFQCDNV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_9CA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9CL_00001 # _pdbx_chem_comp_model.id M_9CL_00001 _pdbx_chem_comp_model.comp_id 9CL # _pdbx_chem_comp_model_reference.model_id M_9CL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAFTUV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9CL_00001 experiment_temperature 150.0 M_9CL_00001 publication_doi 10.1039/c001190h M_9CL_00001 r_factor 4.54 M_9CL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9CL_00001 C C 0 6.260 6.725 0.081 1 M_9CL_00001 C1 C 0 7.422 6.796 1.013 2 M_9CL_00001 C2 C 0 7.591 5.839 1.992 3 M_9CL_00001 C3 C 0 8.664 5.903 2.859 4 M_9CL_00001 C4 C 0 9.575 6.924 2.750 5 M_9CL_00001 C5 C 0 9.421 7.879 1.778 6 M_9CL_00001 C6 C 0 8.345 7.817 0.910 7 M_9CL_00001 CL1 CL 0 4.749 7.320 0.860 8 M_9CL_00001 H H 0 6.449 7.265 -0.715 9 M_9CL_00001 HA H 0 6.131 5.796 -0.207 10 M_9CL_00001 H2 H 0 6.970 5.137 2.069 11 M_9CL_00001 H3 H 0 8.771 5.246 3.523 12 M_9CL_00001 H4 H 0 10.304 6.968 3.343 13 M_9CL_00001 H5 H 0 10.047 8.576 1.701 14 M_9CL_00001 H6 H 0 8.243 8.475 0.246 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9CL_00001 C1 C SING 1 M_9CL_00001 C CL1 SING 2 M_9CL_00001 C H SING 3 M_9CL_00001 C HA SING 4 M_9CL_00001 C2 C1 DOUB 5 M_9CL_00001 C1 C6 SING 6 M_9CL_00001 C3 C2 SING 7 M_9CL_00001 C2 H2 SING 8 M_9CL_00001 C3 C4 DOUB 9 M_9CL_00001 C3 H3 SING 10 M_9CL_00001 C4 C5 SING 11 M_9CL_00001 C4 H4 SING 12 M_9CL_00001 C5 C6 DOUB 13 M_9CL_00001 C5 H5 SING 14 M_9CL_00001 C6 H6 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9CL_00001 SMILES 'c1ccc(cc1)CCl' M_9CL_00001 SMILES_CANONICAL 'c1ccc(cc1)CCl' M_9CL_00001 InChI InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2 M_9CL_00001 InChIKey KCXMKQUNVWSEMD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_9CL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9DI_00001 # _pdbx_chem_comp_model.id M_9DI_00001 _pdbx_chem_comp_model.comp_id 9DI # _pdbx_chem_comp_model_reference.model_id M_9DI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VOVJIZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9DI_00001 experiment_temperature 295.0 M_9DI_00001 publication_doi 10.1021/ja00028a038 M_9DI_00001 r_factor 4.2 M_9DI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9DI_00001 C9 C 0 1.782 -0.428 11.545 1 M_9DI_00001 C4 C 0 1.024 0.415 10.687 2 M_9DI_00001 N3 N 0 0.086 1.384 10.992 3 M_9DI_00001 C2 C 0 -0.428 1.991 9.963 4 M_9DI_00001 N1 N 0 -0.107 1.723 8.661 5 M_9DI_00001 C6 C 0 0.792 0.756 8.253 6 M_9DI_00001 O6 O 0 1.008 0.532 7.060 7 M_9DI_00001 C5 C 0 1.392 0.118 9.376 8 M_9DI_00001 N7 N 0 2.349 -0.855 9.412 9 M_9DI_00001 C8 C 0 2.590 -1.181 10.711 10 M_9DI_00001 "C5'" C 0 4.066 -0.619 15.696 11 M_9DI_00001 "O5'" O 0 4.684 0.674 15.722 12 M_9DI_00001 "C4'" C 0 2.717 -0.495 15.052 13 M_9DI_00001 "O4'" O 0 2.888 -0.113 13.668 14 M_9DI_00001 "C1'" C 0 1.666 -0.527 13.024 15 M_9DI_00001 "C2'" C 0 1.458 -1.948 13.576 16 M_9DI_00001 "O2'" O 0 0.128 -2.409 13.501 17 M_9DI_00001 "C3'" C 0 1.913 -1.807 15.048 18 M_9DI_00001 "O3'" O 0 0.842 -1.775 15.979 19 M_9DI_00001 H2 H 0 -1.181 2.698 10.096 20 M_9DI_00001 HN1 H 0 -0.593 2.199 7.954 21 M_9DI_00001 HN7 H 0 2.753 -1.199 8.615 22 M_9DI_00001 H8 H 0 3.324 -1.799 10.916 23 M_9DI_00001 "H5'1" H 0 3.954 -0.949 16.648 24 M_9DI_00001 "H5'2" H 0 4.631 -1.199 15.121 25 M_9DI_00001 "HO5'" H 0 5.354 0.650 16.409 26 M_9DI_00001 "H4'" H 0 2.214 0.185 15.474 27 M_9DI_00001 "H1'" H 0 0.869 0.000 13.321 28 M_9DI_00001 "H2'" H 0 2.104 -2.499 13.104 29 M_9DI_00001 "HO2'" H 0 0.015 -2.698 12.683 30 M_9DI_00001 "H3'" H 0 2.442 -2.563 15.281 31 M_9DI_00001 "HO3'" H 0 0.313 -1.249 15.839 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9DI_00001 C9 C4 SING 1 M_9DI_00001 C9 C8 DOUB 2 M_9DI_00001 C9 "C1'" SING 3 M_9DI_00001 C4 N3 SING 4 M_9DI_00001 C4 C5 DOUB 5 M_9DI_00001 N3 C2 DOUB 6 M_9DI_00001 C2 N1 SING 7 M_9DI_00001 C2 H2 SING 8 M_9DI_00001 N1 C6 SING 9 M_9DI_00001 N1 HN1 SING 10 M_9DI_00001 C6 O6 DOUB 11 M_9DI_00001 C6 C5 SING 12 M_9DI_00001 C5 N7 SING 13 M_9DI_00001 N7 C8 SING 14 M_9DI_00001 N7 HN7 SING 15 M_9DI_00001 C8 H8 SING 16 M_9DI_00001 "C5'" "O5'" SING 17 M_9DI_00001 "C5'" "C4'" SING 18 M_9DI_00001 "C5'" "H5'1" SING 19 M_9DI_00001 "C5'" "H5'2" SING 20 M_9DI_00001 "O5'" "HO5'" SING 21 M_9DI_00001 "C4'" "O4'" SING 22 M_9DI_00001 "C4'" "C3'" SING 23 M_9DI_00001 "C4'" "H4'" SING 24 M_9DI_00001 "O4'" "C1'" SING 25 M_9DI_00001 "C1'" "C2'" SING 26 M_9DI_00001 "C1'" "H1'" SING 27 M_9DI_00001 "C2'" "O2'" SING 28 M_9DI_00001 "C2'" "C3'" SING 29 M_9DI_00001 "C2'" "H2'" SING 30 M_9DI_00001 "O2'" "HO2'" SING 31 M_9DI_00001 "C3'" "O3'" SING 32 M_9DI_00001 "C3'" "H3'" SING 33 M_9DI_00001 "O3'" "HO3'" SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9DI_00001 SMILES 'c1c(c2c([nH]1)c(=O)[nH]cn2)C3C(C(C(O3)CO)O)O' M_9DI_00001 SMILES_CANONICAL 'c1c(c2c([nH]1)c(=O)[nH]cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O' M_9DI_00001 InChI ;InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1 ; M_9DI_00001 InChIKey WKDMPDYUJKSXBW-KBHCAIDQSA-N # _pdbx_chem_comp_model_audit.model_id M_9DI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9FL_00001 # _pdbx_chem_comp_model.id M_9FL_00001 _pdbx_chem_comp_model.comp_id 9FL # _pdbx_chem_comp_model_reference.model_id M_9FL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZEBLAV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9FL_00001 experiment_temperature 296.0 M_9FL_00001 publication_doi 10.1021/cg300515a M_9FL_00001 r_factor 2.08 M_9FL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9FL_00001 C9 C 0 7.404 1.396 7.298 1 M_9FL_00001 C8A C 0 6.703 2.311 8.265 2 M_9FL_00001 C8 C 0 5.889 2.058 9.363 3 M_9FL_00001 C7 C 0 5.350 3.116 10.087 4 M_9FL_00001 C6 C 0 5.626 4.426 9.712 5 M_9FL_00001 C5 C 0 6.439 4.679 8.614 6 M_9FL_00001 C4B C 0 6.978 3.621 7.891 7 M_9FL_00001 C4A C 0 7.830 3.621 6.705 8 M_9FL_00001 C9A C 0 8.104 2.311 6.330 9 M_9FL_00001 C1 C 0 8.918 2.058 5.233 10 M_9FL_00001 C2 C 0 9.458 3.116 4.509 11 M_9FL_00001 C3 C 0 9.182 4.426 4.884 12 M_9FL_00001 C4 C 0 8.369 4.679 5.981 13 M_9FL_00001 H1 H 0 6.765 0.832 6.835 14 M_9FL_00001 H2 H 0 8.042 0.832 7.760 15 M_9FL_00001 H3 H 0 5.705 1.182 9.614 16 M_9FL_00001 H4 H 0 4.806 2.947 10.821 17 M_9FL_00001 H6 H 0 5.265 5.133 10.196 18 M_9FL_00001 H7 H 0 6.623 5.555 8.365 19 M_9FL_00001 H8 H 0 9.103 1.182 4.982 20 M_9FL_00001 H9 H 0 10.002 2.947 3.774 21 M_9FL_00001 H11 H 0 9.543 5.133 4.399 22 M_9FL_00001 H12 H 0 8.185 5.555 6.231 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9FL_00001 C7 C6 DOUB 1 M_9FL_00001 C7 C8 SING 2 M_9FL_00001 C6 C5 SING 3 M_9FL_00001 C8 C8A DOUB 4 M_9FL_00001 C5 C4B DOUB 5 M_9FL_00001 C8A C4B SING 6 M_9FL_00001 C8A C9 SING 7 M_9FL_00001 C4B C4A SING 8 M_9FL_00001 C9 C9A SING 9 M_9FL_00001 C4A C9A DOUB 10 M_9FL_00001 C4A C4 SING 11 M_9FL_00001 C9A C1 SING 12 M_9FL_00001 C4 C3 DOUB 13 M_9FL_00001 C1 C2 DOUB 14 M_9FL_00001 C3 C2 SING 15 M_9FL_00001 C9 H1 SING 16 M_9FL_00001 C9 H2 SING 17 M_9FL_00001 C8 H3 SING 18 M_9FL_00001 C7 H4 SING 19 M_9FL_00001 C6 H6 SING 20 M_9FL_00001 C5 H7 SING 21 M_9FL_00001 C1 H8 SING 22 M_9FL_00001 C2 H9 SING 23 M_9FL_00001 C3 H11 SING 24 M_9FL_00001 C4 H12 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9FL_00001 SMILES 'c1ccc-2c(c1)Cc3c2cccc3' M_9FL_00001 SMILES_CANONICAL 'c1ccc-2c(c1)Cc3c2cccc3' M_9FL_00001 InChI 'InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2' M_9FL_00001 InChIKey NIHNNTQXNPWCJQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_9FL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9HX_00001 # _pdbx_chem_comp_model.id M_9HX_00001 _pdbx_chem_comp_model.comp_id 9HX # _pdbx_chem_comp_model_reference.model_id M_9HX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LERGOG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9HX_00001 experiment_temperature 100.0 M_9HX_00001 publication_doi 10.1107/S0108270112050767 M_9HX_00001 r_factor 4.85 M_9HX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9HX_00001 C9 C 0 0.303 3.818 1.462 1 M_9HX_00001 C8 C 0 -0.106 3.836 2.769 2 M_9HX_00001 N7 N 0 0.622 2.945 3.508 3 M_9HX_00001 C5 C 0 1.518 2.341 2.657 4 M_9HX_00001 C6 C 0 2.508 1.358 2.928 5 M_9HX_00001 O6 O 0 2.776 0.834 4.035 6 M_9HX_00001 N1 N 0 3.196 1.011 1.789 7 M_9HX_00001 C2 C 0 2.971 1.542 0.559 8 M_9HX_00001 N3 N 0 2.072 2.447 0.279 9 M_9HX_00001 C4 C 0 1.333 2.858 1.373 10 M_9HX_00001 H9 H 0 -0.039 4.349 0.752 11 M_9HX_00001 H8 H 0 -0.799 4.389 3.112 12 M_9HX_00001 HN7 H 0 0.533 2.789 4.370 13 M_9HX_00001 HN1 H 0 3.826 0.401 1.861 14 M_9HX_00001 H2 H 0 3.513 1.230 -0.156 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9HX_00001 C9 C8 DOUB 1 M_9HX_00001 C9 C4 SING 2 M_9HX_00001 C9 H9 SING 3 M_9HX_00001 C8 N7 SING 4 M_9HX_00001 C8 H8 SING 5 M_9HX_00001 N7 C5 SING 6 M_9HX_00001 N7 HN7 SING 7 M_9HX_00001 C5 C6 SING 8 M_9HX_00001 C5 C4 DOUB 9 M_9HX_00001 C6 O6 DOUB 10 M_9HX_00001 C6 N1 SING 11 M_9HX_00001 N1 C2 SING 12 M_9HX_00001 N1 HN1 SING 13 M_9HX_00001 C2 N3 DOUB 14 M_9HX_00001 C2 H2 SING 15 M_9HX_00001 N3 C4 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9HX_00001 SMILES 'c1c[nH]c2c1nc[nH]c2=O' M_9HX_00001 SMILES_CANONICAL 'c1c[nH]c2c1nc[nH]c2=O' M_9HX_00001 InChI 'InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)' M_9HX_00001 InChIKey UWMXUDUWVFWJPX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_9HX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9RA_00001 # _pdbx_chem_comp_model.id M_9RA_00001 _pdbx_chem_comp_model.comp_id 9RA # _pdbx_chem_comp_model_reference.model_id M_9RA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DAQCII # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9RA_00001 experiment_temperature 173.0 M_9RA_00001 publication_doi 10.1021/om040143k M_9RA_00001 r_factor 4.07 M_9RA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9RA_00001 O53 O 0 6.530 -4.904 7.990 1 M_9RA_00001 C51 C 0 5.417 -4.430 8.218 2 M_9RA_00001 O52 O 0 4.506 -5.036 8.937 3 M_9RA_00001 C11 C 0 5.007 -3.106 7.681 4 M_9RA_00001 C10 C 0 3.729 -2.606 7.872 5 M_9RA_00001 C12 C 0 5.934 -2.361 6.959 6 M_9RA_00001 C13 C 0 5.581 -1.128 6.427 7 M_9RA_00001 C14 C 0 4.297 -0.618 6.604 8 M_9RA_00001 C9 C 0 3.379 -1.374 7.339 9 M_9RA_00001 C47 C 0 3.891 0.683 5.997 10 M_9RA_00001 C48 C 0 2.950 1.440 6.552 11 M_9RA_00001 C4 C 0 4.608 1.122 4.760 12 M_9RA_00001 C3 C 0 4.705 0.297 3.622 13 M_9RA_00001 C43 C 0 3.976 -1.023 3.514 14 M_9RA_00001 C2 C 0 5.465 0.747 2.559 15 M_9RA_00001 C5 C 0 5.195 2.388 4.716 16 M_9RA_00001 C6 C 0 5.909 2.862 3.609 17 M_9RA_00001 C19 C 0 6.421 4.312 3.630 18 M_9RA_00001 C27 C 0 7.412 4.509 4.783 19 M_9RA_00001 C31 C 0 5.233 5.262 3.823 20 M_9RA_00001 C20 C 0 7.108 4.679 2.300 21 M_9RA_00001 C21 C 0 7.892 3.523 1.708 22 M_9RA_00001 C22 C 0 6.971 2.355 1.323 23 M_9RA_00001 C1 C 0 6.108 1.990 2.530 24 M_9RA_00001 C39 C 0 7.872 1.186 0.899 25 M_9RA_00001 C35 C 0 6.065 2.720 0.142 26 M_9RA_00001 HO52 H 0 4.828 -5.812 9.227 27 M_9RA_00001 H10 H 0 3.092 -3.107 8.368 28 M_9RA_00001 H12 H 0 6.813 -2.698 6.830 29 M_9RA_00001 H13 H 0 6.222 -0.627 5.937 30 M_9RA_00001 H9 H 0 2.501 -1.038 7.478 31 M_9RA_00001 H48 H 0 2.707 2.265 6.149 32 M_9RA_00001 H48A H 0 2.522 1.156 7.351 33 M_9RA_00001 H43 H 0 3.890 -1.272 2.570 34 M_9RA_00001 H43A H 0 4.481 -1.714 3.990 35 M_9RA_00001 H43B H 0 3.085 -0.937 3.913 36 M_9RA_00001 H2 H 0 5.558 0.178 1.803 37 M_9RA_00001 H5 H 0 5.105 2.955 5.473 38 M_9RA_00001 H27 H 0 8.211 3.965 4.623 39 M_9RA_00001 H27A H 0 7.666 5.454 4.838 40 M_9RA_00001 H27B H 0 6.992 4.234 5.625 41 M_9RA_00001 H31 H 0 4.822 5.097 4.698 42 M_9RA_00001 H31A H 0 4.572 5.107 3.117 43 M_9RA_00001 H31B H 0 5.546 6.190 3.779 44 M_9RA_00001 H20 H 0 7.721 5.441 2.453 45 M_9RA_00001 H20A H 0 6.420 4.969 1.651 46 M_9RA_00001 H21 H 0 8.378 3.836 0.903 47 M_9RA_00001 H21A H 0 8.561 3.210 2.367 48 M_9RA_00001 H39 H 0 8.400 0.885 1.667 49 M_9RA_00001 H39A H 0 8.473 1.480 0.184 50 M_9RA_00001 H39B H 0 7.316 0.447 0.575 51 M_9RA_00001 H35 H 0 5.468 3.452 0.403 52 M_9RA_00001 H35A H 0 6.617 3.003 -0.616 53 M_9RA_00001 H35B H 0 5.533 1.939 -0.114 54 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9RA_00001 C51 O53 DOUB 1 M_9RA_00001 C11 C51 SING 2 M_9RA_00001 C51 O52 SING 3 M_9RA_00001 O52 HO52 SING 4 M_9RA_00001 C12 C11 DOUB 5 M_9RA_00001 C10 C11 SING 6 M_9RA_00001 C9 C10 DOUB 7 M_9RA_00001 C10 H10 SING 8 M_9RA_00001 C13 C12 SING 9 M_9RA_00001 C12 H12 SING 10 M_9RA_00001 C14 C13 DOUB 11 M_9RA_00001 C13 H13 SING 12 M_9RA_00001 C47 C14 SING 13 M_9RA_00001 C14 C9 SING 14 M_9RA_00001 C9 H9 SING 15 M_9RA_00001 C48 C47 DOUB 16 M_9RA_00001 C4 C47 SING 17 M_9RA_00001 C48 H48 SING 18 M_9RA_00001 C48 H48A SING 19 M_9RA_00001 C5 C4 DOUB 20 M_9RA_00001 C4 C3 SING 21 M_9RA_00001 C2 C3 DOUB 22 M_9RA_00001 C3 C43 SING 23 M_9RA_00001 C43 H43 SING 24 M_9RA_00001 C43 H43A SING 25 M_9RA_00001 C43 H43B SING 26 M_9RA_00001 C1 C2 SING 27 M_9RA_00001 C2 H2 SING 28 M_9RA_00001 C6 C5 SING 29 M_9RA_00001 C5 H5 SING 30 M_9RA_00001 C19 C6 SING 31 M_9RA_00001 C6 C1 DOUB 32 M_9RA_00001 C31 C19 SING 33 M_9RA_00001 C20 C19 SING 34 M_9RA_00001 C19 C27 SING 35 M_9RA_00001 C27 H27 SING 36 M_9RA_00001 C27 H27A SING 37 M_9RA_00001 C27 H27B SING 38 M_9RA_00001 C31 H31 SING 39 M_9RA_00001 C31 H31A SING 40 M_9RA_00001 C31 H31B SING 41 M_9RA_00001 C20 C21 SING 42 M_9RA_00001 C20 H20 SING 43 M_9RA_00001 C20 H20A SING 44 M_9RA_00001 C22 C21 SING 45 M_9RA_00001 C21 H21 SING 46 M_9RA_00001 C21 H21A SING 47 M_9RA_00001 C39 C22 SING 48 M_9RA_00001 C22 C1 SING 49 M_9RA_00001 C22 C35 SING 50 M_9RA_00001 C39 H39 SING 51 M_9RA_00001 C39 H39A SING 52 M_9RA_00001 C39 H39B SING 53 M_9RA_00001 C35 H35 SING 54 M_9RA_00001 C35 H35A SING 55 M_9RA_00001 C35 H35B SING 56 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9RA_00001 SMILES 'Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C' M_9RA_00001 SMILES_CANONICAL 'Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C' M_9RA_00001 InChI ;InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) ; M_9RA_00001 InChIKey NAVMQTYZDKMPEU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_9RA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9TA_00001 # _pdbx_chem_comp_model.id M_9TA_00001 _pdbx_chem_comp_model.comp_id 9TA # _pdbx_chem_comp_model_reference.model_id M_9TA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIHMOQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9TA_00001 experiment_temperature 296.0 M_9TA_00001 publication_doi 10.1524/ncrs.2013.0083 M_9TA_00001 r_factor 3.49 M_9TA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9TA_00001 C1 C 0 2.794 7.442 0.019 1 M_9TA_00001 C2 C 0 1.458 7.676 0.260 2 M_9TA_00001 C3 C 0 0.604 6.636 0.492 3 M_9TA_00001 C4 C 0 1.063 5.346 0.490 4 M_9TA_00001 C5 C 0 4.800 2.147 -0.019 5 M_9TA_00001 C6 C 0 6.136 1.912 -0.260 6 M_9TA_00001 C7 C 0 6.990 2.953 -0.492 7 M_9TA_00001 C8 C 0 6.531 4.243 -0.490 8 M_9TA_00001 C9 C 0 4.708 5.901 -0.257 9 M_9TA_00001 O9 O 0 5.471 6.821 -0.476 10 M_9TA_00001 C10 C 0 2.886 3.688 0.257 11 M_9TA_00001 O10 O 0 2.123 2.768 0.476 12 M_9TA_00001 C11 C 0 3.273 6.148 0.009 13 M_9TA_00001 C12 C 0 2.403 5.089 0.252 14 M_9TA_00001 C13 C 0 5.190 4.500 -0.252 15 M_9TA_00001 C14 C 0 4.321 3.441 -0.009 16 M_9TA_00001 H1 H 0 3.372 8.154 -0.138 17 M_9TA_00001 H2 H 0 1.136 8.548 0.266 18 M_9TA_00001 H3 H 0 -0.297 6.805 0.653 19 M_9TA_00001 H4 H 0 0.475 4.642 0.648 20 M_9TA_00001 H5 H 0 4.222 1.435 0.138 21 M_9TA_00001 H6 H 0 6.458 1.041 -0.266 22 M_9TA_00001 H7 H 0 7.891 2.784 -0.653 23 M_9TA_00001 H8 H 0 7.118 4.947 -0.648 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9TA_00001 C11 C1 DOUB 1 M_9TA_00001 C1 C2 SING 2 M_9TA_00001 C1 H1 SING 3 M_9TA_00001 C3 C2 DOUB 4 M_9TA_00001 C2 H2 SING 5 M_9TA_00001 C4 C3 SING 6 M_9TA_00001 C3 H3 SING 7 M_9TA_00001 C12 C4 DOUB 8 M_9TA_00001 C4 H4 SING 9 M_9TA_00001 C6 C5 DOUB 10 M_9TA_00001 C5 C14 SING 11 M_9TA_00001 C5 H5 SING 12 M_9TA_00001 C6 C7 SING 13 M_9TA_00001 C6 H6 SING 14 M_9TA_00001 C7 C8 DOUB 15 M_9TA_00001 C7 H7 SING 16 M_9TA_00001 C8 C13 SING 17 M_9TA_00001 C8 H8 SING 18 M_9TA_00001 C13 C9 SING 19 M_9TA_00001 C9 O9 DOUB 20 M_9TA_00001 C9 C11 SING 21 M_9TA_00001 C14 C10 SING 22 M_9TA_00001 O10 C10 DOUB 23 M_9TA_00001 C10 C12 SING 24 M_9TA_00001 C12 C11 SING 25 M_9TA_00001 C14 C13 DOUB 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9TA_00001 SMILES 'c1ccc2c(c1)C(=O)c3ccccc3C2=O' M_9TA_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)c3ccccc3C2=O' M_9TA_00001 InChI 'InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H' M_9TA_00001 InChIKey RZVHIXYEVGDQDX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_9TA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_9X6_00001 # _pdbx_chem_comp_model.id M_9X6_00001 _pdbx_chem_comp_model.comp_id 9X6 # _pdbx_chem_comp_model_reference.model_id M_9X6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TGLYCL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_9X6_00001 experiment_temperature 295.0 M_9X6_00001 publication_doi 10.1071/CH98051 M_9X6_00001 r_factor 3.8 M_9X6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_9X6_00001 C3 C 0 0.762 -0.062 1.761 1 M_9X6_00001 C4 C 0 1.419 -0.170 3.097 2 M_9X6_00001 C2 C 0 1.419 -0.170 5.768 3 M_9X6_00001 C1 C 0 0.762 -0.062 7.104 4 M_9X6_00001 S2 S 0 0.287 0.254 4.432 5 M_9X6_00001 O4 O 0 -0.326 0.466 1.592 6 M_9X6_00001 O3 O 0 1.483 -0.589 0.817 7 M_9X6_00001 O2 O 0 1.483 -0.589 8.048 8 M_9X6_00001 O1 O 0 -0.326 0.466 7.273 9 M_9X6_00001 H3 H 0 1.125 -0.535 0.124 10 M_9X6_00001 H41C H 0 2.179 0.462 3.135 11 M_9X6_00001 H42C H 0 1.715 -1.084 3.204 12 M_9X6_00001 H21C H 0 1.715 -1.084 5.661 13 M_9X6_00001 H22C H 0 2.179 0.462 5.730 14 M_9X6_00001 H2 H 0 1.125 -0.535 8.741 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_9X6_00001 O4 C3 DOUB 1 M_9X6_00001 C3 O3 SING 2 M_9X6_00001 C3 C4 SING 3 M_9X6_00001 C4 S2 SING 4 M_9X6_00001 S2 C2 SING 5 M_9X6_00001 C2 C1 SING 6 M_9X6_00001 C1 O1 DOUB 7 M_9X6_00001 C1 O2 SING 8 M_9X6_00001 O3 H3 SING 9 M_9X6_00001 C4 H41C SING 10 M_9X6_00001 C4 H42C SING 11 M_9X6_00001 C2 H21C SING 12 M_9X6_00001 C2 H22C SING 13 M_9X6_00001 O2 H2 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_9X6_00001 SMILES 'C(C(=O)O)SCC(=O)O' M_9X6_00001 SMILES_CANONICAL 'C(C(=O)O)SCC(=O)O' M_9X6_00001 InChI 'InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)' M_9X6_00001 InChIKey UVZICZIVKIMRNE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_9X6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_A09_00001 # _pdbx_chem_comp_model.id M_A09_00001 _pdbx_chem_comp_model.comp_id A09 # _pdbx_chem_comp_model_reference.model_id M_A09_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEHWUO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_A09_00001 experiment_temperature 295.0 M_A09_00001 publication_doi '10.1016/S0040-4020(01)85786-0' M_A09_00001 r_factor 3.8 M_A09_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_A09_00001 C1 C 0 1.324 4.044 0.453 1 M_A09_00001 N1 N 0 3.719 3.667 -0.893 2 M_A09_00001 O1 O 0 3.680 3.812 1.532 3 M_A09_00001 S1 S 0 3.038 4.421 0.402 4 M_A09_00001 C2 C 0 0.436 4.782 -0.313 5 M_A09_00001 O2 O 0 3.179 5.821 0.186 6 M_A09_00001 C3 C 0 -0.903 4.444 -0.260 7 M_A09_00001 O3 O 0 3.079 4.091 -2.081 8 M_A09_00001 C4 C 0 -1.340 3.404 0.515 9 M_A09_00001 C5 C 0 -0.452 2.677 1.266 10 M_A09_00001 C6 C 0 0.890 2.991 1.246 11 M_A09_00001 HN1 H 0 3.770 2.986 -0.952 12 M_A09_00001 H2 H 0 0.781 5.523 -0.874 13 M_A09_00001 H3 H 0 -1.579 5.125 -0.786 14 M_A09_00001 HO3 H 0 3.515 4.478 -2.280 15 M_A09_00001 H4 H 0 -2.275 3.135 0.664 16 M_A09_00001 H5 H 0 -0.730 1.841 1.747 17 M_A09_00001 H6 H 0 1.562 2.588 1.808 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_A09_00001 C6 C1 DOUB 1 M_A09_00001 C2 C1 SING 2 M_A09_00001 C1 S1 SING 3 M_A09_00001 S1 N1 SING 4 M_A09_00001 N1 O3 SING 5 M_A09_00001 N1 HN1 SING 6 M_A09_00001 S1 O1 DOUB 7 M_A09_00001 O2 S1 DOUB 8 M_A09_00001 C3 C2 DOUB 9 M_A09_00001 C2 H2 SING 10 M_A09_00001 C4 C3 SING 11 M_A09_00001 C3 H3 SING 12 M_A09_00001 O3 HO3 SING 13 M_A09_00001 C4 C5 DOUB 14 M_A09_00001 C4 H4 SING 15 M_A09_00001 C5 C6 SING 16 M_A09_00001 C5 H5 SING 17 M_A09_00001 C6 H6 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_A09_00001 SMILES 'c1ccc(cc1)S(=O)(=O)NO' M_A09_00001 SMILES_CANONICAL 'c1ccc(cc1)S(=O)(=O)NO' M_A09_00001 InChI 'InChI=1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H' M_A09_00001 InChIKey BRMDATNYMUMZLN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_A09_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_A1Q_00001 # _pdbx_chem_comp_model.id M_A1Q_00001 _pdbx_chem_comp_model.comp_id A1Q # _pdbx_chem_comp_model_reference.model_id M_A1Q_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OWUSIJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_A1Q_00001 experiment_temperature 150.0 M_A1Q_00001 publication_doi 10.1016/j.carres.2011.05.033 M_A1Q_00001 r_factor 4.0 M_A1Q_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_A1Q_00001 C1 C 0 1.594 1.245 4.337 1 M_A1Q_00001 O7 O 0 -2.820 3.725 1.971 2 M_A1Q_00001 O1 O 0 1.927 2.267 5.249 3 M_A1Q_00001 C2 C 0 2.856 0.948 3.537 4 M_A1Q_00001 O2 O 0 2.591 -0.236 2.802 5 M_A1Q_00001 C3 C 0 3.195 2.121 2.621 6 M_A1Q_00001 O3 O 0 4.311 1.753 1.807 7 M_A1Q_00001 C4 C 0 1.996 2.479 1.756 8 M_A1Q_00001 O4 O 0 2.237 3.696 1.052 9 M_A1Q_00001 C5 C 0 0.768 2.717 2.636 10 M_A1Q_00001 O5 O 0 0.516 1.596 3.501 11 M_A1Q_00001 C6 C 0 -0.511 2.901 1.824 12 M_A1Q_00001 O6 O 0 -0.847 1.676 1.170 13 M_A1Q_00001 C7 C 0 -1.649 3.391 2.707 14 M_A1Q_00001 C8 C 0 0.873 2.560 6.157 15 M_A1Q_00001 H7 H 0 -2.744 4.502 1.661 16 M_A1Q_00001 H71C H 0 -1.872 2.686 3.366 17 M_A1Q_00001 H72C H 0 -1.346 4.189 3.210 18 M_A1Q_00001 H6 H 0 -0.339 3.593 1.123 19 M_A1Q_00001 HA H 0 -1.093 1.112 1.742 20 M_A1Q_00001 H5 H 0 0.920 3.533 3.195 21 M_A1Q_00001 H4 H 0 1.812 1.741 1.107 22 M_A1Q_00001 H1 H 0 1.343 0.426 4.853 23 M_A1Q_00001 H3 H 0 3.444 2.912 3.180 24 M_A1Q_00001 HB H 0 4.848 2.397 1.760 25 M_A1Q_00001 H2 H 0 3.616 0.786 4.166 26 M_A1Q_00001 HC H 0 3.301 -0.506 2.442 27 M_A1Q_00001 H81C H 0 0.095 2.889 5.660 28 M_A1Q_00001 H82C H 0 1.169 3.245 6.792 29 M_A1Q_00001 H83C H 0 0.627 1.747 6.646 30 M_A1Q_00001 H4O H 0 2.709 3.539 0.374 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_A1Q_00001 O7 C7 SING 1 M_A1Q_00001 C7 C6 SING 2 M_A1Q_00001 C6 O6 SING 3 M_A1Q_00001 C6 C5 SING 4 M_A1Q_00001 C5 O5 SING 5 M_A1Q_00001 C5 C4 SING 6 M_A1Q_00001 O5 C1 SING 7 M_A1Q_00001 C4 O4 SING 8 M_A1Q_00001 C4 C3 SING 9 M_A1Q_00001 C3 O3 SING 10 M_A1Q_00001 C3 C2 SING 11 M_A1Q_00001 C2 O2 SING 12 M_A1Q_00001 C2 C1 SING 13 M_A1Q_00001 C1 O1 SING 14 M_A1Q_00001 O1 C8 SING 15 M_A1Q_00001 O7 H7 SING 16 M_A1Q_00001 C7 H71C SING 17 M_A1Q_00001 C7 H72C SING 18 M_A1Q_00001 C6 H6 SING 19 M_A1Q_00001 O6 HA SING 20 M_A1Q_00001 C5 H5 SING 21 M_A1Q_00001 C4 H4 SING 22 M_A1Q_00001 C1 H1 SING 23 M_A1Q_00001 C3 H3 SING 24 M_A1Q_00001 O3 HB SING 25 M_A1Q_00001 C2 H2 SING 26 M_A1Q_00001 O2 HC SING 27 M_A1Q_00001 C8 H81C SING 28 M_A1Q_00001 C8 H82C SING 29 M_A1Q_00001 C8 H83C SING 30 M_A1Q_00001 O4 H4O SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_A1Q_00001 SMILES 'COC1C(C(C(C(O1)C(CO)O)O)O)O' M_A1Q_00001 SMILES_CANONICAL 'CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O' M_A1Q_00001 InChI ;InChI=1S/C8H16O7/c1-14-8-6(13)4(11)5(12)7(15-8)3(10)2-9/h3-13H,2H2,1H3/t3-,4-,5-,6-,7+,8-/m0/s1 ; M_A1Q_00001 InChIKey GJUAFBSAJCBGRU-IHKZFYOVSA-N # _pdbx_chem_comp_model_audit.model_id M_A1Q_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_A21_00001 # _pdbx_chem_comp_model.id M_A21_00001 _pdbx_chem_comp_model.comp_id A21 # _pdbx_chem_comp_model_reference.model_id M_A21_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SINQOW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_A21_00001 experiment_temperature 193.0 M_A21_00001 publication_doi None M_A21_00001 r_factor 4.35 M_A21_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_A21_00001 F3 F 0 1.927 17.741 5.602 1 M_A21_00001 C2 C 0 2.653 18.765 5.124 2 M_A21_00001 F4 F 0 2.165 19.069 3.925 3 M_A21_00001 F1 F 0 2.389 19.809 5.915 4 M_A21_00001 C8 C 0 4.120 18.437 5.079 5 M_A21_00001 C13 C 0 4.908 19.545 4.333 6 M_A21_00001 O2 O 0 4.975 20.663 4.799 7 M_A21_00001 N2 N 0 5.507 19.136 3.183 8 M_A21_00001 C4 C 0 4.689 18.270 6.489 9 M_A21_00001 S1 S 0 4.355 16.944 4.088 10 M_A21_00001 C11 C 0 5.317 17.855 2.935 11 M_A21_00001 N3 N 0 5.832 17.248 1.893 12 M_A21_00001 C1 C 0 5.626 15.835 1.554 13 M_A21_00001 C3 C 0 5.964 15.619 0.090 14 M_A21_00001 C6 C 0 6.421 14.925 2.459 15 M_A21_00001 C18 C 0 5.913 13.752 2.954 16 M_A21_00001 F2 F 0 4.635 13.423 2.608 17 M_A21_00001 C22 C 0 7.723 15.197 2.820 18 M_A21_00001 C21 C 0 8.438 14.363 3.640 19 M_A21_00001 C9 C 0 7.883 13.226 4.118 20 M_A21_00001 C19 C 0 6.604 12.886 3.790 21 M_A21_00001 H4 H 0 5.639 18.044 6.328 22 M_A21_00001 H4A H 0 4.623 19.098 6.865 23 M_A21_00001 H4B H 0 4.082 17.638 6.992 24 M_A21_00001 H1 H 0 4.737 15.699 1.675 25 M_A21_00001 H3 H 0 5.786 14.645 -0.113 26 M_A21_00001 H3A H 0 5.365 16.093 -0.441 27 M_A21_00001 H3B H 0 6.928 15.940 -0.092 28 M_A21_00001 H22 H 0 8.144 15.947 2.425 29 M_A21_00001 H21 H 0 9.320 14.511 3.917 30 M_A21_00001 H9 H 0 8.325 12.677 4.706 31 M_A21_00001 H19 H 0 6.153 12.172 4.127 32 M_A21_00001 H12 H 0 6.441 17.739 1.474 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_A21_00001 F3 C2 SING 1 M_A21_00001 C2 F4 SING 2 M_A21_00001 C2 F1 SING 3 M_A21_00001 C2 C8 SING 4 M_A21_00001 C8 C13 SING 5 M_A21_00001 C8 C4 SING 6 M_A21_00001 C8 S1 SING 7 M_A21_00001 C13 O2 DOUB 8 M_A21_00001 C13 N2 SING 9 M_A21_00001 N2 C11 DOUB 10 M_A21_00001 C4 H4 SING 11 M_A21_00001 C4 H4A SING 12 M_A21_00001 C4 H4B SING 13 M_A21_00001 S1 C11 SING 14 M_A21_00001 C11 N3 SING 15 M_A21_00001 N3 C1 SING 16 M_A21_00001 C1 C3 SING 17 M_A21_00001 C1 C6 SING 18 M_A21_00001 C1 H1 SING 19 M_A21_00001 C3 H3 SING 20 M_A21_00001 C3 H3A SING 21 M_A21_00001 C3 H3B SING 22 M_A21_00001 C6 C18 DOUB 23 M_A21_00001 C6 C22 SING 24 M_A21_00001 C18 F2 SING 25 M_A21_00001 C18 C19 SING 26 M_A21_00001 C22 C21 DOUB 27 M_A21_00001 C22 H22 SING 28 M_A21_00001 C21 C9 SING 29 M_A21_00001 C21 H21 SING 30 M_A21_00001 C9 C19 DOUB 31 M_A21_00001 C9 H9 SING 32 M_A21_00001 C19 H19 SING 33 M_A21_00001 N3 H12 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_A21_00001 SMILES 'CC(c1ccccc1F)NC2=NC(=O)C(S2)(C)C(F)(F)F' M_A21_00001 SMILES_CANONICAL 'C[C@@H](c1ccccc1F)NC2=NC(=O)[C@@](S2)(C)C(F)(F)F' M_A21_00001 InChI ;InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1 ; M_A21_00001 InChIKey KNHNFKZUNFPPQE-MADCSZMMSA-N # _pdbx_chem_comp_model_audit.model_id M_A21_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_A2G_00001 # _pdbx_chem_comp_model.id M_A2G_00001 _pdbx_chem_comp_model.comp_id A2G # _pdbx_chem_comp_model_reference.model_id M_A2G_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AGALAM10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_A2G_00001 experiment_temperature 295.0 M_A2G_00001 publication_doi 10.1107/S0567740875003056 M_A2G_00001 r_factor 4.0 M_A2G_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_A2G_00001 O O 0 0.838 2.528 2.043 1 M_A2G_00001 C1 C 0 0.989 1.653 0.913 2 M_A2G_00001 O1 O 0 1.125 0.324 1.321 3 M_A2G_00001 C2 C 0 2.224 2.031 0.112 4 M_A2G_00001 N2 N 0 2.422 1.146 -1.023 5 M_A2G_00001 C3 C 0 3.461 2.018 1.010 6 M_A2G_00001 O3 O 0 4.620 2.453 0.333 7 M_A2G_00001 C4 C 0 3.239 2.918 2.201 8 M_A2G_00001 O4 O 0 3.223 4.262 1.729 9 M_A2G_00001 C5 C 0 1.968 2.509 2.925 10 M_A2G_00001 C6 C 0 1.619 3.380 4.121 11 M_A2G_00001 O6 O 0 1.434 4.746 3.770 12 M_A2G_00001 C7 C 0 1.791 1.273 -2.171 13 M_A2G_00001 O7 O 0 0.981 2.177 -2.418 14 M_A2G_00001 C8 C 0 2.125 0.253 -3.223 15 M_A2G_00001 H1 H 0 0.004 1.593 0.386 16 M_A2G_00001 HO1 H 0 0.229 -0.069 1.648 17 M_A2G_00001 H2 H 0 2.129 2.907 -0.210 18 M_A2G_00001 HN2 H 0 2.954 0.487 -0.894 19 M_A2G_00001 H3 H 0 3.594 1.030 1.323 20 M_A2G_00001 HO3 H 0 4.833 1.902 -0.105 21 M_A2G_00001 H4 H 0 3.981 2.730 2.822 22 M_A2G_00001 HO4 H 0 2.627 4.582 2.077 23 M_A2G_00001 H5 H 0 2.139 1.650 3.277 24 M_A2G_00001 H6 H 0 2.386 3.286 4.811 25 M_A2G_00001 H8 H 0 2.851 0.196 -3.558 26 M_A2G_00001 H8A H 0 1.513 0.171 -3.978 27 M_A2G_00001 H8B H 0 2.039 -0.499 -2.971 28 M_A2G_00001 H14 H 0 0.849 2.958 4.609 29 M_A2G_00001 H15 H 0 0.569 4.822 3.488 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_A2G_00001 O C5 SING 1 M_A2G_00001 C1 O SING 2 M_A2G_00001 C1 C2 SING 3 M_A2G_00001 C1 H1 SING 4 M_A2G_00001 O1 C1 SING 5 M_A2G_00001 O1 HO1 SING 6 M_A2G_00001 C2 C3 SING 7 M_A2G_00001 C2 H2 SING 8 M_A2G_00001 N2 C2 SING 9 M_A2G_00001 N2 HN2 SING 10 M_A2G_00001 C3 C4 SING 11 M_A2G_00001 C3 O3 SING 12 M_A2G_00001 C3 H3 SING 13 M_A2G_00001 O3 HO3 SING 14 M_A2G_00001 C4 O4 SING 15 M_A2G_00001 C4 H4 SING 16 M_A2G_00001 O4 HO4 SING 17 M_A2G_00001 C5 C4 SING 18 M_A2G_00001 C5 C6 SING 19 M_A2G_00001 C5 H5 SING 20 M_A2G_00001 C6 O6 SING 21 M_A2G_00001 C6 H6 SING 22 M_A2G_00001 C7 N2 SING 23 M_A2G_00001 O7 C7 DOUB 24 M_A2G_00001 C8 C7 SING 25 M_A2G_00001 C8 H8 SING 26 M_A2G_00001 C8 H8A SING 27 M_A2G_00001 C8 H8B SING 28 M_A2G_00001 C6 H14 SING 29 M_A2G_00001 O6 H15 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_A2G_00001 SMILES 'CC(=O)NC1C(C(C(OC1O)CO)O)O' M_A2G_00001 SMILES_CANONICAL 'CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O' M_A2G_00001 InChI ;InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 ; M_A2G_00001 InChIKey OVRNDRQMDRJTHS-CBQIKETKSA-N # _pdbx_chem_comp_model_audit.model_id M_A2G_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_A2Q_00001 # _pdbx_chem_comp_model.id M_A2Q_00001 _pdbx_chem_comp_model.comp_id A2Q # _pdbx_chem_comp_model_reference.model_id M_A2Q_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QAHPAQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_A2Q_00001 experiment_temperature 295.0 M_A2Q_00001 publication_doi 10.1039/a906815e M_A2Q_00001 r_factor 4.84 M_A2Q_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_A2Q_00001 C1 C 0 1.537 10.491 5.075 1 M_A2Q_00001 C2 C 0 0.773 11.357 4.159 2 M_A2Q_00001 C3 C 0 0.582 10.888 2.863 3 M_A2Q_00001 C4 C 0 1.535 10.031 2.258 4 M_A2Q_00001 C5 C 0 2.360 9.242 3.231 5 M_A2Q_00001 C6 C 0 2.371 9.467 4.492 6 M_A2Q_00001 O1 O 0 1.477 10.681 6.272 7 M_A2Q_00001 H21C H 0 1.206 12.177 4.086 8 M_A2Q_00001 H22C H 0 -0.109 11.492 4.536 9 M_A2Q_00001 H6 H 0 2.932 8.897 5.066 10 M_A2Q_00001 H31C H 0 -0.240 10.327 2.865 11 M_A2Q_00001 H32C H 0 0.431 11.596 2.279 12 M_A2Q_00001 H41C H 0 2.183 10.563 1.726 13 M_A2Q_00001 H42C H 0 1.150 9.412 1.586 14 M_A2Q_00001 H5 H 0 2.882 8.445 2.895 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_A2Q_00001 C1 C2 SING 1 M_A2Q_00001 C1 C6 SING 2 M_A2Q_00001 C1 O1 DOUB 3 M_A2Q_00001 C2 C3 SING 4 M_A2Q_00001 C3 C4 SING 5 M_A2Q_00001 C4 C5 SING 6 M_A2Q_00001 C5 C6 DOUB 7 M_A2Q_00001 C2 H21C SING 8 M_A2Q_00001 C2 H22C SING 9 M_A2Q_00001 C6 H6 SING 10 M_A2Q_00001 C3 H31C SING 11 M_A2Q_00001 C3 H32C SING 12 M_A2Q_00001 C4 H41C SING 13 M_A2Q_00001 C4 H42C SING 14 M_A2Q_00001 C5 H5 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_A2Q_00001 SMILES 'C1CC=CC(=O)C1' M_A2Q_00001 SMILES_CANONICAL 'C1CC=CC(=O)C1' M_A2Q_00001 InChI InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 M_A2Q_00001 InChIKey FWFSEYBSWVRWGL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_A2Q_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_A63_00001 # _pdbx_chem_comp_model.id M_A63_00001 _pdbx_chem_comp_model.comp_id A63 # _pdbx_chem_comp_model_reference.model_id M_A63_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIYRAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_A63_00001 experiment_temperature 298.0 M_A63_00001 publication_doi 10.1007/s10870-007-9310-x M_A63_00001 r_factor 5.4 M_A63_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_A63_00001 CAQ C 0 13.657 0.269 -0.133 1 M_A63_00001 OAO O 0 13.232 -0.251 1.109 2 M_A63_00001 CAK C 0 11.931 -0.054 1.478 3 M_A63_00001 CAM C 0 11.595 -0.492 2.740 4 M_A63_00001 CAI C 0 10.318 -0.349 3.218 5 M_A63_00001 CAL C 0 10.971 0.534 0.676 6 M_A63_00001 CAJ C 0 9.697 0.684 1.164 7 M_A63_00001 CAG C 0 9.323 0.261 2.428 8 M_A63_00001 CAA C 0 7.969 0.451 2.950 9 M_A63_00001 OAC O 0 7.842 0.033 4.228 10 M_A63_00001 CAF C 0 6.630 0.124 4.873 11 M_A63_00001 CAP C 0 6.578 -0.332 6.173 12 M_A63_00001 CAS C 0 5.393 -0.275 6.850 13 M_A63_00001 CAR C 0 4.243 0.241 6.239 14 M_A63_00001 CAN C 0 4.316 0.700 4.957 15 M_A63_00001 CAE C 0 5.506 0.668 4.243 16 M_A63_00001 CAD C 0 5.630 1.158 2.874 17 M_A63_00001 OAH O 0 4.673 1.673 2.281 18 M_A63_00001 CAB C 0 6.916 0.999 2.282 19 M_A63_00001 H1 H 0 13.133 -0.085 -0.898 20 M_A63_00001 H2 H 0 13.491 1.179 -0.226 21 M_A63_00001 H3 H 0 14.587 0.064 -0.261 22 M_A63_00001 H4 H 0 12.285 -0.850 3.302 23 M_A63_00001 H5 H 0 10.056 -0.535 4.097 24 M_A63_00001 H6 H 0 11.202 0.799 -0.163 25 M_A63_00001 H7 H 0 9.050 1.071 0.595 26 M_A63_00001 H8 H 0 7.405 -0.698 6.571 27 M_A63_00001 H9 H 0 5.309 -0.598 7.744 28 M_A63_00001 H10 H 0 3.424 0.264 6.790 29 M_A63_00001 H11 H 0 3.534 1.049 4.523 30 M_A63_00001 H12 H 0 7.106 1.253 1.373 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_A63_00001 CAQ OAO SING 1 M_A63_00001 OAO CAK SING 2 M_A63_00001 CAK CAL DOUB 3 M_A63_00001 CAK CAM SING 4 M_A63_00001 CAL CAJ SING 5 M_A63_00001 CAM CAI DOUB 6 M_A63_00001 CAJ CAG DOUB 7 M_A63_00001 CAI CAG SING 8 M_A63_00001 CAG CAA SING 9 M_A63_00001 CAA OAC SING 10 M_A63_00001 CAA CAB DOUB 11 M_A63_00001 OAC CAF SING 12 M_A63_00001 CAB CAD SING 13 M_A63_00001 CAF CAP DOUB 14 M_A63_00001 CAF CAE SING 15 M_A63_00001 CAP CAS SING 16 M_A63_00001 CAD CAE SING 17 M_A63_00001 CAD OAH DOUB 18 M_A63_00001 CAE CAN DOUB 19 M_A63_00001 CAS CAR DOUB 20 M_A63_00001 CAN CAR SING 21 M_A63_00001 CAQ H1 SING 22 M_A63_00001 CAQ H2 SING 23 M_A63_00001 CAQ H3 SING 24 M_A63_00001 CAM H4 SING 25 M_A63_00001 CAI H5 SING 26 M_A63_00001 CAL H6 SING 27 M_A63_00001 CAJ H7 SING 28 M_A63_00001 CAP H8 SING 29 M_A63_00001 CAS H9 SING 30 M_A63_00001 CAR H10 SING 31 M_A63_00001 CAN H11 SING 32 M_A63_00001 CAB H12 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_A63_00001 SMILES 'COc1ccc(cc1)c2cc(=O)c3ccccc3o2' M_A63_00001 SMILES_CANONICAL 'COc1ccc(cc1)c2cc(=O)c3ccccc3o2' M_A63_00001 InChI ;InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 ; M_A63_00001 InChIKey OMICQBVLCVRFGN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_A63_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_A80_00001 # _pdbx_chem_comp_model.id M_A80_00001 _pdbx_chem_comp_model.comp_id A80 # _pdbx_chem_comp_model_reference.model_id M_A80_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KEBVES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_A80_00001 experiment_temperature 295.0 M_A80_00001 publication_doi 10.1021/jo00288a043 M_A80_00001 r_factor 9.7 M_A80_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_A80_00001 C1 C 0 4.276 10.034 1.339 1 M_A80_00001 C2 C 0 4.848 11.436 1.227 2 M_A80_00001 C3 C 0 5.735 11.831 2.226 3 M_A80_00001 C4 C 0 6.989 10.936 2.377 4 M_A80_00001 C5 C 0 6.616 9.471 2.283 5 M_A80_00001 C6 C 0 7.507 8.513 2.652 6 M_A80_00001 C7 C 0 7.275 7.162 2.539 7 M_A80_00001 C8 C 0 6.052 6.733 2.040 8 M_A80_00001 C9 C 0 5.103 7.670 1.696 9 M_A80_00001 C10 C 0 5.376 9.043 1.798 10 M_A80_00001 N11 N 0 5.856 5.324 1.936 11 M_A80_00001 C12 C 0 5.030 4.685 1.081 12 M_A80_00001 C13 C 0 5.119 3.185 1.100 13 M_A80_00001 C14 C 0 4.746 2.496 -0.051 14 M_A80_00001 C15 C 0 4.823 1.139 -0.091 15 M_A80_00001 C16 C 0 5.238 0.430 1.012 16 M_A80_00001 C17 C 0 5.595 1.112 2.178 17 M_A80_00001 C18 C 0 5.537 2.469 2.210 18 M_A80_00001 C19 C 0 5.309 -1.083 1.032 19 M_A80_00001 C20 C 0 3.827 9.706 -0.082 20 M_A80_00001 C21 C 0 3.107 9.957 2.305 21 M_A80_00001 C22 C 0 7.594 11.243 3.758 22 M_A80_00001 C23 C 0 8.066 11.253 1.265 23 M_A80_00001 O24 O 0 4.257 5.263 0.315 24 M_A80_00001 O25 O 0 5.522 -1.707 2.050 25 M_A80_00001 O26 O 0 5.094 -1.638 -0.125 26 M_A80_00001 H2 H 0 4.004 12.141 1.233 27 M_A80_00001 H21 H 0 5.377 11.504 0.266 28 M_A80_00001 H3 H 0 5.195 11.827 3.184 29 M_A80_00001 H4 H 0 6.071 12.854 1.999 30 M_A80_00001 H6 H 0 8.294 8.870 3.066 31 M_A80_00001 H7 H 0 8.179 6.528 2.834 32 M_A80_00001 H9 H 0 4.339 7.450 1.365 33 M_A80_00001 H11 H 0 6.394 4.762 2.487 34 M_A80_00001 H14 H 0 4.339 2.784 -0.740 35 M_A80_00001 H15 H 0 4.646 0.902 -0.833 36 M_A80_00001 H17 H 0 5.952 0.710 2.950 37 M_A80_00001 H18 H 0 5.530 2.938 3.066 38 M_A80_00001 H201 H 0 4.692 9.748 -0.759 39 M_A80_00001 H202 H 0 3.072 10.437 -0.406 40 M_A80_00001 H203 H 0 3.392 8.695 -0.105 41 M_A80_00001 H211 H 0 2.732 8.924 2.346 42 M_A80_00001 H212 H 0 3.438 10.268 3.306 43 M_A80_00001 H213 H 0 2.303 10.625 1.961 44 M_A80_00001 H221 H 0 8.492 10.627 3.910 45 M_A80_00001 H222 H 0 7.866 12.308 3.810 46 M_A80_00001 H223 H 0 6.855 11.015 4.540 47 M_A80_00001 H231 H 0 8.377 12.305 1.345 48 M_A80_00001 H232 H 0 7.629 11.075 0.271 49 M_A80_00001 H233 H 0 8.940 10.600 1.403 50 M_A80_00001 H25 H 0 5.505 -2.638 1.861 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_A80_00001 C1 C2 SING 1 M_A80_00001 C1 C10 SING 2 M_A80_00001 C1 C20 SING 3 M_A80_00001 C1 C21 SING 4 M_A80_00001 C2 C3 SING 5 M_A80_00001 C3 C4 SING 6 M_A80_00001 C4 C5 SING 7 M_A80_00001 C4 C22 SING 8 M_A80_00001 C4 C23 SING 9 M_A80_00001 C5 C6 DOUB 10 M_A80_00001 C5 C10 SING 11 M_A80_00001 C6 C7 SING 12 M_A80_00001 C7 C8 DOUB 13 M_A80_00001 C8 C9 SING 14 M_A80_00001 C8 N11 SING 15 M_A80_00001 C9 C10 DOUB 16 M_A80_00001 N11 C12 SING 17 M_A80_00001 C12 C13 SING 18 M_A80_00001 C12 O24 DOUB 19 M_A80_00001 C13 C14 DOUB 20 M_A80_00001 C13 C18 SING 21 M_A80_00001 C14 C15 SING 22 M_A80_00001 C15 C16 DOUB 23 M_A80_00001 C16 C17 SING 24 M_A80_00001 C16 C19 SING 25 M_A80_00001 C17 C18 DOUB 26 M_A80_00001 C19 O25 SING 27 M_A80_00001 C19 O26 DOUB 28 M_A80_00001 C2 H2 SING 29 M_A80_00001 C2 H21 SING 30 M_A80_00001 C3 H3 SING 31 M_A80_00001 C3 H4 SING 32 M_A80_00001 C6 H6 SING 33 M_A80_00001 C7 H7 SING 34 M_A80_00001 C9 H9 SING 35 M_A80_00001 N11 H11 SING 36 M_A80_00001 C14 H14 SING 37 M_A80_00001 C15 H15 SING 38 M_A80_00001 C17 H17 SING 39 M_A80_00001 C18 H18 SING 40 M_A80_00001 C20 H201 SING 41 M_A80_00001 C20 H202 SING 42 M_A80_00001 C20 H203 SING 43 M_A80_00001 C21 H211 SING 44 M_A80_00001 C21 H212 SING 45 M_A80_00001 C21 H213 SING 46 M_A80_00001 C22 H221 SING 47 M_A80_00001 C22 H222 SING 48 M_A80_00001 C22 H223 SING 49 M_A80_00001 C23 H231 SING 50 M_A80_00001 C23 H232 SING 51 M_A80_00001 C23 H233 SING 52 M_A80_00001 O25 H25 SING 53 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_A80_00001 SMILES 'CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C' M_A80_00001 SMILES_CANONICAL 'CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C' M_A80_00001 InChI ;InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) ; M_A80_00001 InChIKey MUTNCGKQJGXKEM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_A80_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_A9S_00001 # _pdbx_chem_comp_model.id M_A9S_00001 _pdbx_chem_comp_model.comp_id A9S # _pdbx_chem_comp_model_reference.model_id M_A9S_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DLABAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_A9S_00001 experiment_temperature 295.0 M_A9S_00001 publication_doi 10.1107/S0567740877008036 M_A9S_00001 r_factor 5.2 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_A9S_00001 O3 O 0 3.113 -17.989 5.631 1 M_A9S_00001 C10 C 0 2.151 -17.241 5.519 2 M_A9S_00001 O1 O 0 2.083 -16.083 6.137 3 M_A9S_00001 C11 C 0 0.937 -17.516 4.746 4 M_A9S_00001 C12 C 0 0.666 -18.563 3.944 5 M_A9S_00001 C15 C 0 -0.699 -18.613 3.326 6 M_A9S_00001 C8 C 0 1.607 -19.616 3.601 7 M_A9S_00001 C9 C 0 1.325 -20.603 2.753 8 M_A9S_00001 C5 C 0 2.241 -21.667 2.230 9 M_A9S_00001 O4 O 0 3.480 -21.687 2.951 10 M_A9S_00001 C6 C 0 1.585 -23.069 2.193 11 M_A9S_00001 C14 C 0 2.636 -24.103 1.702 12 M_A9S_00001 C13 C 0 1.054 -23.482 3.564 13 M_A9S_00001 C1 C 0 0.394 -23.049 1.207 14 M_A9S_00001 C4 C 0 2.590 -21.193 0.821 15 M_A9S_00001 C7 C 0 3.711 -20.234 0.676 16 M_A9S_00001 C3 C 0 1.777 -21.499 -0.209 17 M_A9S_00001 C2 C 0 0.675 -22.401 -0.109 18 M_A9S_00001 O2 O 0 -0.077 -22.636 -1.063 19 M_A9S_00001 H1 H 0 2.872 -15.951 6.651 20 M_A9S_00001 H2 H 0 0.153 -16.778 4.832 21 M_A9S_00001 H3 H 0 -0.785 -19.513 2.699 22 M_A9S_00001 H4 H 0 -1.459 -18.645 4.120 23 M_A9S_00001 H5 H 0 -0.853 -17.718 2.706 24 M_A9S_00001 H6 H 0 2.586 -19.598 4.058 25 M_A9S_00001 H7 H 0 0.307 -20.641 2.396 26 M_A9S_00001 H8 H 0 4.041 -22.369 2.600 27 M_A9S_00001 H9 H 0 3.014 -23.800 0.715 28 M_A9S_00001 H10 H 0 3.470 -24.145 2.418 29 M_A9S_00001 H11 H 0 2.167 -25.095 1.627 30 M_A9S_00001 H12 H 0 1.887 -23.523 4.282 31 M_A9S_00001 H13 H 0 0.583 -24.473 3.491 32 M_A9S_00001 H14 H 0 0.311 -22.747 3.907 33 M_A9S_00001 H15 H 0 -0.435 -22.506 1.684 34 M_A9S_00001 H16 H 0 0.090 -24.089 1.017 35 M_A9S_00001 H17 H 0 4.634 -20.687 1.066 36 M_A9S_00001 H18 H 0 3.485 -19.318 1.242 37 M_A9S_00001 H19 H 0 3.846 -19.984 -0.387 38 M_A9S_00001 H20 H 0 1.970 -21.035 -1.165 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_A9S_00001 O3 C10 DOUB 1 M_A9S_00001 C10 O1 SING 2 M_A9S_00001 C10 C11 SING 3 M_A9S_00001 C11 C12 DOUB 4 M_A9S_00001 C12 C15 SING 5 M_A9S_00001 C12 C8 SING 6 M_A9S_00001 C8 C9 DOUB 7 M_A9S_00001 O4 C5 SING 8 M_A9S_00001 C7 C4 SING 9 M_A9S_00001 C9 C5 SING 10 M_A9S_00001 C5 C4 SING 11 M_A9S_00001 C5 C6 SING 12 M_A9S_00001 C4 C3 DOUB 13 M_A9S_00001 C14 C6 SING 14 M_A9S_00001 C6 C13 SING 15 M_A9S_00001 C6 C1 SING 16 M_A9S_00001 C3 C2 SING 17 M_A9S_00001 C1 C2 SING 18 M_A9S_00001 C2 O2 DOUB 19 M_A9S_00001 O1 H1 SING 20 M_A9S_00001 C11 H2 SING 21 M_A9S_00001 C15 H3 SING 22 M_A9S_00001 C15 H4 SING 23 M_A9S_00001 C15 H5 SING 24 M_A9S_00001 C8 H6 SING 25 M_A9S_00001 C9 H7 SING 26 M_A9S_00001 O4 H8 SING 27 M_A9S_00001 C14 H9 SING 28 M_A9S_00001 C14 H10 SING 29 M_A9S_00001 C14 H11 SING 30 M_A9S_00001 C13 H12 SING 31 M_A9S_00001 C13 H13 SING 32 M_A9S_00001 C13 H14 SING 33 M_A9S_00001 C1 H15 SING 34 M_A9S_00001 C1 H16 SING 35 M_A9S_00001 C7 H17 SING 36 M_A9S_00001 C7 H18 SING 37 M_A9S_00001 C7 H19 SING 38 M_A9S_00001 C3 H20 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_A9S_00001 SMILES 'CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C' M_A9S_00001 SMILES_CANONICAL 'CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C' M_A9S_00001 InChI ;InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1 ; M_A9S_00001 InChIKey JLIDBLDQVAYHNE-QHFMCZIYSA-N # _pdbx_chem_comp_model_audit.model_id M_A9S_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AAC_00001 # _pdbx_chem_comp_model.id M_AAC_00001 _pdbx_chem_comp_model.comp_id AAC # _pdbx_chem_comp_model_reference.model_id M_AAC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACYGLY12 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AAC_00001 experiment_temperature 200.0 M_AAC_00001 publication_doi 10.1524/ncrs.2013.0125 M_AAC_00001 r_factor 3.56 M_AAC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AAC_00001 C1 C 0 -0.789 2.507 5.008 1 M_AAC_00001 C2 C 0 0.316 2.645 3.992 2 M_AAC_00001 C3 C 0 1.741 1.241 2.648 3 M_AAC_00001 C4 C 0 2.101 -0.126 2.162 4 M_AAC_00001 N1 N 0 0.746 1.345 3.527 5 M_AAC_00001 O1 O 0 -1.232 3.680 5.398 6 M_AAC_00001 O2 O 0 -1.197 1.443 5.407 7 M_AAC_00001 O3 O 0 2.327 2.262 2.242 8 M_AAC_00001 HC21 H 0 -0.006 3.181 3.224 9 M_AAC_00001 HC22 H 0 1.082 3.122 4.399 10 M_AAC_00001 HC41 H 0 3.076 -0.205 2.101 11 M_AAC_00001 HC42 H 0 1.758 -0.796 2.789 12 M_AAC_00001 HC43 H 0 1.705 -0.273 1.278 13 M_AAC_00001 HN1 H 0 0.388 0.611 3.845 14 M_AAC_00001 HO1 H 0 -1.869 3.574 5.934 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AAC_00001 C1 C2 SING 1 M_AAC_00001 C1 O1 SING 2 M_AAC_00001 C1 O2 DOUB 3 M_AAC_00001 C2 N1 SING 4 M_AAC_00001 C2 HC21 SING 5 M_AAC_00001 C2 HC22 SING 6 M_AAC_00001 C3 C4 SING 7 M_AAC_00001 C3 N1 SING 8 M_AAC_00001 C3 O3 DOUB 9 M_AAC_00001 C4 HC41 SING 10 M_AAC_00001 C4 HC42 SING 11 M_AAC_00001 C4 HC43 SING 12 M_AAC_00001 N1 HN1 SING 13 M_AAC_00001 O1 HO1 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AAC_00001 SMILES 'CC(=O)NCC(=O)O' M_AAC_00001 SMILES_CANONICAL 'CC(=O)NCC(=O)O' M_AAC_00001 InChI 'InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)' M_AAC_00001 InChIKey OKJIRPAQVSHGFK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AAC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AAP_00001 # _pdbx_chem_comp_model.id M_AAP_00001 _pdbx_chem_comp_model.comp_id AAP # _pdbx_chem_comp_model_reference.model_id M_AAP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HALJAF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AAP_00001 experiment_temperature 295.0 M_AAP_00001 publication_doi 10.1107/S0108270193004780 M_AAP_00001 r_factor 3.33 M_AAP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AAP_00001 C C 0 -2.523 1.285 2.717 1 M_AAP_00001 CA C 0 -1.824 -0.059 2.433 2 M_AAP_00001 O O 0 -2.570 1.698 3.852 3 M_AAP_00001 N N 0 -3.115 1.879 1.678 4 M_AAP_00001 C1 C 0 -0.677 -0.295 3.388 5 M_AAP_00001 C2 C 0 0.509 0.459 3.351 6 M_AAP_00001 C3 C 0 1.603 0.194 4.160 7 M_AAP_00001 C4 C 0 1.504 -0.869 5.074 8 M_AAP_00001 C5 C 0 0.371 -1.590 5.186 9 M_AAP_00001 C6 C 0 -0.720 -1.279 4.369 10 M_AAP_00001 CL2 CL 0 0.623 1.799 2.261 11 M_AAP_00001 CL6 CL 0 -2.182 -2.202 4.627 12 M_AAP_00001 "N'" N 0 -1.479 -0.196 1.013 13 M_AAP_00001 "C1'" C 0 -1.387 -1.396 0.363 14 M_AAP_00001 "C2'" C 0 -1.293 -1.428 -1.045 15 M_AAP_00001 "C3'" C 0 -1.269 -2.695 -1.680 16 M_AAP_00001 "C4'" C 0 -1.300 -3.863 -0.968 17 M_AAP_00001 "C5'" C 0 -1.353 -3.836 0.437 18 M_AAP_00001 "C6'" C 0 -1.410 -2.603 1.060 19 M_AAP_00001 "C'" C 0 -1.228 -0.219 -1.845 20 M_AAP_00001 "O'" O 0 -1.106 0.890 -1.336 21 M_AAP_00001 "CM'" C 0 -1.265 -0.298 -3.366 22 M_AAP_00001 CM5 C 0 -1.299 -5.097 1.213 23 M_AAP_00001 HA H 0 -2.576 -0.794 2.633 24 M_AAP_00001 HN1 H 0 -3.555 2.854 1.779 25 M_AAP_00001 HN2 H 0 -3.173 1.403 0.746 26 M_AAP_00001 H3 H 0 2.516 0.829 4.074 27 M_AAP_00001 H4 H 0 2.353 -1.052 5.752 28 M_AAP_00001 H5 H 0 0.278 -2.494 5.876 29 M_AAP_00001 "HN'" H 0 -1.101 0.660 0.591 30 M_AAP_00001 "H3'" H 0 -1.244 -2.752 -2.783 31 M_AAP_00001 "H4'" H 0 -1.297 -4.806 -1.469 32 M_AAP_00001 "H6'" H 0 -1.474 -2.579 2.149 33 M_AAP_00001 "HM'1" H 0 -0.347 -0.877 -3.796 34 M_AAP_00001 "HM'2" H 0 -2.029 -0.503 -3.441 35 M_AAP_00001 "HM'3" H 0 -0.808 0.772 -3.650 36 M_AAP_00001 HM51 H 0 -1.771 -4.862 2.157 37 M_AAP_00001 HM52 H 0 -0.411 -5.633 1.400 38 M_AAP_00001 HM53 H 0 -1.940 -5.873 0.714 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AAP_00001 C CA SING 1 M_AAP_00001 C O DOUB 2 M_AAP_00001 C N SING 3 M_AAP_00001 CA C1 SING 4 M_AAP_00001 CA "N'" SING 5 M_AAP_00001 CA HA SING 6 M_AAP_00001 N HN1 SING 7 M_AAP_00001 N HN2 SING 8 M_AAP_00001 C1 C2 DOUB 9 M_AAP_00001 C1 C6 SING 10 M_AAP_00001 C2 C3 SING 11 M_AAP_00001 C2 CL2 SING 12 M_AAP_00001 C3 C4 DOUB 13 M_AAP_00001 C3 H3 SING 14 M_AAP_00001 C4 C5 SING 15 M_AAP_00001 C4 H4 SING 16 M_AAP_00001 C5 C6 DOUB 17 M_AAP_00001 C5 H5 SING 18 M_AAP_00001 C6 CL6 SING 19 M_AAP_00001 "N'" "C1'" SING 20 M_AAP_00001 "N'" "HN'" SING 21 M_AAP_00001 "C1'" "C2'" DOUB 22 M_AAP_00001 "C1'" "C6'" SING 23 M_AAP_00001 "C2'" "C3'" SING 24 M_AAP_00001 "C2'" "C'" SING 25 M_AAP_00001 "C3'" "C4'" DOUB 26 M_AAP_00001 "C3'" "H3'" SING 27 M_AAP_00001 "C4'" "C5'" SING 28 M_AAP_00001 "C4'" "H4'" SING 29 M_AAP_00001 "C5'" "C6'" DOUB 30 M_AAP_00001 "C5'" CM5 SING 31 M_AAP_00001 "C6'" "H6'" SING 32 M_AAP_00001 "C'" "O'" DOUB 33 M_AAP_00001 "C'" "CM'" SING 34 M_AAP_00001 "CM'" "HM'1" SING 35 M_AAP_00001 "CM'" "HM'2" SING 36 M_AAP_00001 "CM'" "HM'3" SING 37 M_AAP_00001 CM5 HM51 SING 38 M_AAP_00001 CM5 HM52 SING 39 M_AAP_00001 CM5 HM53 SING 40 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AAP_00001 SMILES 'Cc1ccc(c(c1)NC(c2c(cccc2Cl)Cl)C(=O)N)C(=O)C' M_AAP_00001 SMILES_CANONICAL 'Cc1ccc(c(c1)N[C@@H](c2c(cccc2Cl)Cl)C(=O)N)C(=O)C' M_AAP_00001 InChI ;InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1 ; M_AAP_00001 InChIKey CJPLEFFCVDQQFZ-INIZCTEOSA-N # _pdbx_chem_comp_model_audit.model_id M_AAP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AA_00001 # _pdbx_chem_comp_model.id M_AA_00001 _pdbx_chem_comp_model.comp_id AA # _pdbx_chem_comp_model_reference.model_id M_AA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIFRAO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AA_00001 experiment_temperature 295.0 M_AA_00001 publication_doi 10.1107/S0108270188006249 M_AA_00001 r_factor 1.9 M_AA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AA_00001 C1 C 0 1.203 4.332 5.859 1 M_AA_00001 C2 C 0 1.483 3.589 4.775 2 M_AA_00001 C3 C 0 2.740 2.949 4.635 3 M_AA_00001 C4 C 0 3.670 3.056 5.612 4 M_AA_00001 C5 C 0 5.057 4.509 9.940 5 M_AA_00001 C6 C 0 4.852 5.184 11.102 6 M_AA_00001 C7 C 0 3.680 5.916 11.311 7 M_AA_00001 C8 C 0 2.742 5.970 10.327 8 M_AA_00001 C9 C 0 1.924 5.272 8.062 9 M_AA_00001 N10 N 1 4.309 3.859 7.755 10 M_AA_00001 C11 C 0 4.077 4.542 8.923 11 M_AA_00001 C12 C 0 2.895 5.262 9.114 12 M_AA_00001 C13 C 0 2.149 4.469 6.896 13 M_AA_00001 C14 C 0 3.377 3.803 6.772 14 M_AA_00001 N9 N 0 0.841 6.005 8.184 15 M_AA_00001 H1 H 0 0.288 4.845 5.987 16 M_AA_00001 H2 H 0 0.826 3.533 4.049 17 M_AA_00001 H3 H 0 2.954 2.441 3.831 18 M_AA_00001 H4 H 0 4.638 2.641 5.422 19 M_AA_00001 H5 H 0 5.807 3.967 9.753 20 M_AA_00001 H6 H 0 5.512 5.103 11.843 21 M_AA_00001 H7 H 0 3.554 6.500 12.203 22 M_AA_00001 H8 H 0 1.957 6.469 10.462 23 M_AA_00001 H10 H 0 5.138 3.238 7.735 24 M_AA_00001 H91 H 0 0.260 6.145 7.540 25 M_AA_00001 H92 H 0 0.631 6.673 9.095 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AA_00001 C1 C2 DOUB 1 M_AA_00001 C1 C13 SING 2 M_AA_00001 C1 H1 SING 3 M_AA_00001 C2 C3 SING 4 M_AA_00001 C2 H2 SING 5 M_AA_00001 C3 C4 DOUB 6 M_AA_00001 C3 H3 SING 7 M_AA_00001 C4 C14 SING 8 M_AA_00001 C4 H4 SING 9 M_AA_00001 C5 C6 DOUB 10 M_AA_00001 C5 C11 SING 11 M_AA_00001 C5 H5 SING 12 M_AA_00001 C6 C7 SING 13 M_AA_00001 C6 H6 SING 14 M_AA_00001 C7 C8 DOUB 15 M_AA_00001 C7 H7 SING 16 M_AA_00001 C8 C12 SING 17 M_AA_00001 C8 H8 SING 18 M_AA_00001 C9 C12 DOUB 19 M_AA_00001 C9 C13 SING 20 M_AA_00001 C9 N9 SING 21 M_AA_00001 N10 C11 DOUB 22 M_AA_00001 N10 C14 SING 23 M_AA_00001 N10 H10 SING 24 M_AA_00001 C11 C12 SING 25 M_AA_00001 C13 C14 DOUB 26 M_AA_00001 N9 H91 SING 27 M_AA_00001 N9 H92 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AA_00001 SMILES 'c1ccc2c(c1)c(c3ccccc3[nH+]2)N' M_AA_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c3ccccc3[nH+]2)N' M_AA_00001 InChI ;InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1 ; M_AA_00001 InChIKey XJGFWWJLMVZSIG-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_AA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ABN_00001 # _pdbx_chem_comp_model.id M_ABN_00001 _pdbx_chem_comp_model.comp_id ABN # _pdbx_chem_comp_model_reference.model_id M_ABN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAFTOP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ABN_00001 experiment_temperature 150.0 M_ABN_00001 publication_doi 10.1039/c001190h M_ABN_00001 r_factor 3.31 M_ABN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ABN_00001 N N 0 -0.381 1.960 1.173 1 M_ABN_00001 C C 0 0.106 2.451 -0.111 2 M_ABN_00001 C1 C 0 1.081 3.607 -0.101 3 M_ABN_00001 C2 C 0 1.090 4.504 -1.163 4 M_ABN_00001 C3 C 0 1.978 5.559 -1.195 5 M_ABN_00001 C4 C 0 2.860 5.760 -0.158 6 M_ABN_00001 C5 C 0 2.864 4.871 0.905 7 M_ABN_00001 C6 C 0 1.988 3.802 0.929 8 M_ABN_00001 HN1 H 0 0.351 1.625 1.651 9 M_ABN_00001 HN2 H 0 -0.765 2.645 1.629 10 M_ABN_00001 H1 H 0 0.533 1.702 -0.577 11 M_ABN_00001 H2A H 0 -0.671 2.718 -0.644 12 M_ABN_00001 H2 H 0 0.481 4.391 -1.871 13 M_ABN_00001 H3 H 0 1.981 6.144 -1.929 14 M_ABN_00001 H4 H 0 3.453 6.490 -0.171 15 M_ABN_00001 H5 H 0 3.467 4.996 1.616 16 M_ABN_00001 H6 H 0 2.007 3.202 1.653 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ABN_00001 N C SING 1 M_ABN_00001 N HN1 SING 2 M_ABN_00001 N HN2 SING 3 M_ABN_00001 C C1 SING 4 M_ABN_00001 C H1 SING 5 M_ABN_00001 C H2A SING 6 M_ABN_00001 C1 C2 DOUB 7 M_ABN_00001 C1 C6 SING 8 M_ABN_00001 C2 C3 SING 9 M_ABN_00001 C2 H2 SING 10 M_ABN_00001 C3 C4 DOUB 11 M_ABN_00001 C3 H3 SING 12 M_ABN_00001 C4 C5 SING 13 M_ABN_00001 C4 H4 SING 14 M_ABN_00001 C5 C6 DOUB 15 M_ABN_00001 C5 H5 SING 16 M_ABN_00001 C6 H6 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ABN_00001 SMILES 'c1ccc(cc1)CN' M_ABN_00001 SMILES_CANONICAL 'c1ccc(cc1)CN' M_ABN_00001 InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 M_ABN_00001 InChIKey WGQKYBSKWIADBV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ABN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ABV_00001 # _pdbx_chem_comp_model.id M_ABV_00001 _pdbx_chem_comp_model.comp_id ABV # _pdbx_chem_comp_model_reference.model_id M_ABV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NOPDAY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ABV_00001 experiment_temperature 273.0 M_ABV_00001 publication_doi None M_ABV_00001 r_factor 3.5 M_ABV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ABV_00001 C1 C 0 1.590 4.340 4.707 1 M_ABV_00001 N1 N 0 3.315 3.900 1.520 2 M_ABV_00001 S1 S 0 4.148 5.023 3.723 3 M_ABV_00001 C2 C 0 0.356 3.800 4.430 4 M_ABV_00001 N2 N 0 5.471 4.774 1.388 5 M_ABV_00001 C3 C 0 0.083 3.261 3.177 6 M_ABV_00001 C4 C 0 1.037 3.251 2.184 7 M_ABV_00001 C5 C 0 2.284 3.802 2.439 8 M_ABV_00001 C6 C 0 2.549 4.350 3.704 9 M_ABV_00001 C7 C 0 4.339 4.521 2.038 10 M_ABV_00001 H1 H 0 1.778 4.692 5.547 11 M_ABV_00001 H2 H 0 -0.301 3.795 5.089 12 M_ABV_00001 HN2 H 0 6.111 5.189 1.786 13 M_ABV_00001 HN2A H 0 5.562 4.525 0.572 14 M_ABV_00001 H3 H 0 -0.759 2.902 3.008 15 M_ABV_00001 H4 H 0 0.848 2.880 1.354 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ABV_00001 C1 C2 DOUB 1 M_ABV_00001 C1 C6 SING 2 M_ABV_00001 N1 C5 SING 3 M_ABV_00001 N1 C7 DOUB 4 M_ABV_00001 S1 C6 SING 5 M_ABV_00001 S1 C7 SING 6 M_ABV_00001 C2 C3 SING 7 M_ABV_00001 N2 C7 SING 8 M_ABV_00001 C3 C4 DOUB 9 M_ABV_00001 C4 C5 SING 10 M_ABV_00001 C5 C6 DOUB 11 M_ABV_00001 C1 H1 SING 12 M_ABV_00001 C2 H2 SING 13 M_ABV_00001 N2 HN2 SING 14 M_ABV_00001 N2 HN2A SING 15 M_ABV_00001 C3 H3 SING 16 M_ABV_00001 C4 H4 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ABV_00001 SMILES 'c1ccc2c(c1)nc(s2)N' M_ABV_00001 SMILES_CANONICAL 'c1ccc2c(c1)nc(s2)N' M_ABV_00001 InChI 'InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)' M_ABV_00001 InChIKey UHGULLIUJBCTEF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ABV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AC0_00001 # _pdbx_chem_comp_model.id M_AC0_00001 _pdbx_chem_comp_model.comp_id AC0 # _pdbx_chem_comp_model_reference.model_id M_AC0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACETPH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AC0_00001 experiment_temperature 154.0 M_AC0_00001 publication_doi 10.1107/S0567740873005583 M_AC0_00001 r_factor 3.7 M_AC0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AC0_00001 O1 O 0 4.005 -2.680 2.568 1 M_AC0_00001 C7 C 0 3.257 -1.757 2.302 2 M_AC0_00001 C8 C 0 3.565 -0.811 1.182 3 M_AC0_00001 C1 C 0 1.992 -1.575 3.077 4 M_AC0_00001 C2 C 0 1.672 -2.514 4.052 5 M_AC0_00001 C3 C 0 0.499 -2.386 4.778 6 M_AC0_00001 C4 C 0 -0.358 -1.328 4.544 7 M_AC0_00001 C5 C 0 -0.043 -0.386 3.581 8 M_AC0_00001 C6 C 0 1.130 -0.511 2.843 9 M_AC0_00001 H81 H 0 2.850 -0.902 0.462 10 M_AC0_00001 H82 H 0 4.445 -1.033 0.778 11 M_AC0_00001 H83 H 0 3.602 0.122 1.482 12 M_AC0_00001 H2 H 0 2.289 -3.272 4.196 13 M_AC0_00001 H3 H 0 0.303 -3.081 5.487 14 M_AC0_00001 H4 H 0 -1.209 -1.180 5.084 15 M_AC0_00001 H5 H 0 -0.664 0.382 3.426 16 M_AC0_00001 H6 H 0 1.362 0.217 2.171 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AC0_00001 O1 C7 DOUB 1 M_AC0_00001 C7 C8 SING 2 M_AC0_00001 C7 C1 SING 3 M_AC0_00001 C8 H81 SING 4 M_AC0_00001 C8 H82 SING 5 M_AC0_00001 C8 H83 SING 6 M_AC0_00001 C1 C2 DOUB 7 M_AC0_00001 C1 C6 SING 8 M_AC0_00001 C2 C3 SING 9 M_AC0_00001 C2 H2 SING 10 M_AC0_00001 C3 C4 DOUB 11 M_AC0_00001 C3 H3 SING 12 M_AC0_00001 C4 C5 SING 13 M_AC0_00001 C4 H4 SING 14 M_AC0_00001 C5 C6 DOUB 15 M_AC0_00001 C5 H5 SING 16 M_AC0_00001 C6 H6 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AC0_00001 SMILES 'CC(=O)c1ccccc1' M_AC0_00001 SMILES_CANONICAL 'CC(=O)c1ccccc1' M_AC0_00001 InChI 'InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3' M_AC0_00001 InChIKey KWOLFJPFCHCOCG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AC0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AC2_00001 # _pdbx_chem_comp_model.id M_AC2_00001 _pdbx_chem_comp_model.comp_id AC2 # _pdbx_chem_comp_model_reference.model_id M_AC2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RIGDES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AC2_00001 experiment_temperature 150.0 M_AC2_00001 publication_doi 10.1039/C3CE41017J M_AC2_00001 r_factor 3.66 M_AC2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AC2_00001 "C3'" C 0 4.215 17.516 12.428 1 M_AC2_00001 "O3'" O 0 3.601 18.374 13.388 2 M_AC2_00001 "C2'" C 0 3.658 16.121 12.457 3 M_AC2_00001 "O1'" O 0 3.892 15.568 13.762 4 M_AC2_00001 "C1'" C 0 3.435 14.246 13.893 5 M_AC2_00001 N9 N 0 4.392 13.286 13.328 6 M_AC2_00001 C8 C 0 4.237 12.492 12.219 7 M_AC2_00001 N7 N 0 5.278 11.734 11.984 8 M_AC2_00001 C5 C 0 6.177 12.048 12.997 9 M_AC2_00001 C6 C 0 7.484 11.569 13.259 10 M_AC2_00001 O6 O 0 8.146 10.764 12.588 11 M_AC2_00001 N1 N 0 8.000 12.110 14.435 12 M_AC2_00001 C2 C 0 7.365 13.031 15.239 13 M_AC2_00001 N2 N 0 7.999 13.417 16.345 14 M_AC2_00001 N3 N 0 6.169 13.540 14.955 15 M_AC2_00001 C4 C 0 5.637 12.997 13.835 16 M_AC2_00001 "H3'1" H 0 4.104 17.905 11.484 17 M_AC2_00001 "H3'2" H 0 5.173 17.476 12.639 18 M_AC2_00001 "HO'3" H 0 2.876 18.779 13.107 19 M_AC2_00001 "H2'1" H 0 2.643 16.132 12.274 20 M_AC2_00001 "H2'2" H 0 4.128 15.590 11.731 21 M_AC2_00001 "H1'1" H 0 3.361 14.074 14.891 22 M_AC2_00001 "H1'2" H 0 2.562 14.089 13.432 23 M_AC2_00001 H8 H 0 3.407 12.500 11.668 24 M_AC2_00001 HN1 H 0 8.854 11.872 14.669 25 M_AC2_00001 HN21 H 0 7.568 13.982 16.869 26 M_AC2_00001 HN22 H 0 8.714 13.006 16.606 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AC2_00001 "C3'" "O3'" SING 1 M_AC2_00001 "C3'" "C2'" SING 2 M_AC2_00001 "C3'" "H3'1" SING 3 M_AC2_00001 "C3'" "H3'2" SING 4 M_AC2_00001 "O3'" "HO'3" SING 5 M_AC2_00001 "C2'" "O1'" SING 6 M_AC2_00001 "C2'" "H2'1" SING 7 M_AC2_00001 "C2'" "H2'2" SING 8 M_AC2_00001 "O1'" "C1'" SING 9 M_AC2_00001 "C1'" N9 SING 10 M_AC2_00001 "C1'" "H1'1" SING 11 M_AC2_00001 "C1'" "H1'2" SING 12 M_AC2_00001 N9 C8 SING 13 M_AC2_00001 N9 C4 SING 14 M_AC2_00001 C8 N7 DOUB 15 M_AC2_00001 C8 H8 SING 16 M_AC2_00001 N7 C5 SING 17 M_AC2_00001 C5 C6 SING 18 M_AC2_00001 C5 C4 DOUB 19 M_AC2_00001 C6 O6 DOUB 20 M_AC2_00001 C6 N1 SING 21 M_AC2_00001 N1 C2 SING 22 M_AC2_00001 N1 HN1 SING 23 M_AC2_00001 C2 N2 SING 24 M_AC2_00001 C2 N3 DOUB 25 M_AC2_00001 N2 HN21 SING 26 M_AC2_00001 N2 HN22 SING 27 M_AC2_00001 N3 C4 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AC2_00001 SMILES 'c1nc2c(=O)[nH]c(nc2n1COCCO)N' M_AC2_00001 SMILES_CANONICAL 'c1nc2c(=O)[nH]c(nc2n1COCCO)N' M_AC2_00001 InChI ;InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) ; M_AC2_00001 InChIKey MKUXAQIIEYXACX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AC2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AC6_00001 # _pdbx_chem_comp_model.id M_AC6_00001 _pdbx_chem_comp_model.comp_id AC6 # _pdbx_chem_comp_model_reference.model_id M_AC6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HACTPH11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AC6_00001 experiment_temperature 150.0 M_AC6_00001 publication_doi 10.1107/S1600536802015581 M_AC6_00001 r_factor 3.41 M_AC6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AC6_00001 C1 C 0 2.324 7.805 8.770 1 M_AC6_00001 C2 C 0 3.420 6.962 8.763 2 M_AC6_00001 C3 C 0 4.360 7.062 7.764 3 M_AC6_00001 C4 C 0 4.232 8.003 6.748 4 M_AC6_00001 C5 C 0 3.147 8.852 6.783 5 M_AC6_00001 C6 C 0 2.193 8.766 7.777 6 M_AC6_00001 O1 O 0 1.356 7.728 9.713 7 M_AC6_00001 O2 O 0 6.127 7.205 5.583 8 M_AC6_00001 C7 C 0 5.231 8.036 5.656 9 M_AC6_00001 C8 C 0 5.102 9.106 4.614 10 M_AC6_00001 H2 H 0 3.525 6.314 9.450 11 M_AC6_00001 H3 H 0 5.109 6.477 7.767 12 M_AC6_00001 H5 H 0 3.053 9.514 6.107 13 M_AC6_00001 H6 H 0 1.452 9.360 7.780 14 M_AC6_00001 HO1 H 0 1.499 7.064 10.208 15 M_AC6_00001 H81 H 0 5.796 8.984 3.931 16 M_AC6_00001 H82 H 0 5.208 9.985 5.033 17 M_AC6_00001 H83 H 0 4.218 9.050 4.194 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AC6_00001 C1 C2 DOUB 1 M_AC6_00001 C1 C6 SING 2 M_AC6_00001 C1 O1 SING 3 M_AC6_00001 C2 C3 SING 4 M_AC6_00001 C2 H2 SING 5 M_AC6_00001 C3 C4 DOUB 6 M_AC6_00001 C3 H3 SING 7 M_AC6_00001 C4 C5 SING 8 M_AC6_00001 C4 C7 SING 9 M_AC6_00001 C5 C6 DOUB 10 M_AC6_00001 C5 H5 SING 11 M_AC6_00001 C6 H6 SING 12 M_AC6_00001 O1 HO1 SING 13 M_AC6_00001 O2 C7 DOUB 14 M_AC6_00001 C7 C8 SING 15 M_AC6_00001 C8 H81 SING 16 M_AC6_00001 C8 H82 SING 17 M_AC6_00001 C8 H83 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AC6_00001 SMILES 'CC(=O)c1ccc(cc1)O' M_AC6_00001 SMILES_CANONICAL 'CC(=O)c1ccc(cc1)O' M_AC6_00001 InChI 'InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3' M_AC6_00001 InChIKey TXFPEBPIARQUIG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AC6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ACE_00001 # _pdbx_chem_comp_model.id M_ACE_00001 _pdbx_chem_comp_model.comp_id ACE # _pdbx_chem_comp_model_reference.model_id M_ACE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MUPWUP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ACE_00001 experiment_temperature 110.0 M_ACE_00001 publication_doi 10.1021/om020276a M_ACE_00001 r_factor 4.18 M_ACE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ACE_00001 C C 0 2.407 3.916 10.056 1 M_ACE_00001 O O 0 2.497 3.916 8.872 2 M_ACE_00001 CH3 C 0 1.199 3.916 10.891 3 M_ACE_00001 H H 0 3.214 3.916 10.518 4 M_ACE_00001 H1 H 0 0.681 4.700 10.702 5 M_ACE_00001 H2 H 0 0.681 3.133 10.702 6 M_ACE_00001 H3 H 0 1.454 3.916 11.818 7 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ACE_00001 C O DOUB 1 M_ACE_00001 C CH3 SING 2 M_ACE_00001 C H SING 3 M_ACE_00001 CH3 H1 SING 4 M_ACE_00001 CH3 H2 SING 5 M_ACE_00001 CH3 H3 SING 6 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ACE_00001 SMILES CC=O M_ACE_00001 SMILES_CANONICAL CC=O M_ACE_00001 InChI InChI=1S/C2H4O/c1-2-3/h2H,1H3 M_ACE_00001 InChIKey IKHGUXGNUITLKF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ACE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ACH_00001 # _pdbx_chem_comp_model.id M_ACH_00001 _pdbx_chem_comp_model.comp_id ACH # _pdbx_chem_comp_model_reference.model_id M_ACH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACHOLC01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ACH_00001 experiment_temperature 105.0 M_ACH_00001 publication_doi 10.1107/S0108768195007567 M_ACH_00001 r_factor 3.4 M_ACH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ACH_00001 N1 N 1 -1.051 5.457 1.700 1 M_ACH_00001 C2 C 0 -0.146 5.333 2.904 2 M_ACH_00001 C3 C 0 0.921 6.389 3.062 3 M_ACH_00001 O4 O 0 0.385 7.552 3.728 4 M_ACH_00001 C5 C 0 1.211 8.622 3.718 5 M_ACH_00001 O7 O 0 2.248 8.644 3.104 6 M_ACH_00001 C6 C 0 0.675 9.747 4.550 7 M_ACH_00001 C8 C 0 -1.858 4.188 1.641 8 M_ACH_00001 C9 C 0 -0.275 5.572 0.426 9 M_ACH_00001 C10 C 0 -1.981 6.626 1.828 10 M_ACH_00001 H21 H 0 0.287 4.505 2.811 11 M_ACH_00001 H22 H 0 -0.692 5.302 3.668 12 M_ACH_00001 H31 H 0 1.622 6.022 3.668 13 M_ACH_00001 H32 H 0 1.315 6.651 2.231 14 M_ACH_00001 H61 H 0 -0.099 10.129 4.096 15 M_ACH_00001 H62 H 0 0.445 9.486 5.357 16 M_ACH_00001 H63 H 0 1.325 10.390 4.619 17 M_ACH_00001 H81 H 0 -1.246 3.448 1.550 18 M_ACH_00001 H82 H 0 -2.374 4.122 2.458 19 M_ACH_00001 H83 H 0 -2.403 4.214 0.920 20 M_ACH_00001 H91 H 0 -0.920 5.486 -0.258 21 M_ACH_00001 H92 H 0 0.336 4.919 0.403 22 M_ACH_00001 H93 H 0 0.119 6.359 0.410 23 M_ACH_00001 H101 H 0 -2.502 6.528 2.653 24 M_ACH_00001 H102 H 0 -1.484 7.432 1.834 25 M_ACH_00001 H103 H 0 -2.492 6.574 1.059 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ACH_00001 N1 C2 SING 1 M_ACH_00001 N1 C8 SING 2 M_ACH_00001 N1 C9 SING 3 M_ACH_00001 N1 C10 SING 4 M_ACH_00001 C2 C3 SING 5 M_ACH_00001 C2 H21 SING 6 M_ACH_00001 C2 H22 SING 7 M_ACH_00001 C3 O4 SING 8 M_ACH_00001 C3 H31 SING 9 M_ACH_00001 C3 H32 SING 10 M_ACH_00001 O4 C5 SING 11 M_ACH_00001 C5 O7 DOUB 12 M_ACH_00001 C5 C6 SING 13 M_ACH_00001 C6 H61 SING 14 M_ACH_00001 C6 H62 SING 15 M_ACH_00001 C6 H63 SING 16 M_ACH_00001 C8 H81 SING 17 M_ACH_00001 C8 H82 SING 18 M_ACH_00001 C8 H83 SING 19 M_ACH_00001 C9 H91 SING 20 M_ACH_00001 C9 H92 SING 21 M_ACH_00001 C9 H93 SING 22 M_ACH_00001 C10 H101 SING 23 M_ACH_00001 C10 H102 SING 24 M_ACH_00001 C10 H103 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ACH_00001 SMILES 'CC(=O)OCC[N+](C)(C)C' M_ACH_00001 SMILES_CANONICAL 'CC(=O)OCC[N+](C)(C)C' M_ACH_00001 InChI 'InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1' M_ACH_00001 InChIKey OIPILFWXSMYKGL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ACH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ACM_00001 # _pdbx_chem_comp_model.id M_ACM_00001 _pdbx_chem_comp_model.comp_id ACM # _pdbx_chem_comp_model_reference.model_id M_ACM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACEMID03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ACM_00001 experiment_temperature 23.0 M_ACM_00001 publication_doi 10.1107/S0567740880008606 M_ACM_00001 r_factor 1.7 M_ACM_00001 all_atoms_have_sites Y M_ACM_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ACM_00001 C1 C 0 3.905 0.039 0.506 1 M_ACM_00001 O O 0 2.779 -0.006 -0.030 2 M_ACM_00001 N N 0 4.420 -0.998 1.171 3 M_ACM_00001 C2 C 0 4.740 1.295 0.464 4 M_ACM_00001 HN1 H 0 5.351 -0.928 1.591 5 M_ACM_00001 HN2 H 0 3.849 -1.824 1.368 6 M_ACM_00001 H21 H 0 4.532 1.879 1.354 7 M_ACM_00001 H22 H 0 5.794 1.081 0.452 8 M_ACM_00001 H23 H 0 4.472 1.902 -0.384 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ACM_00001 C1 O DOUB 1 M_ACM_00001 C1 N SING 2 M_ACM_00001 C1 C2 SING 3 M_ACM_00001 N HN1 SING 4 M_ACM_00001 N HN2 SING 5 M_ACM_00001 C2 H21 SING 6 M_ACM_00001 C2 H22 SING 7 M_ACM_00001 C2 H23 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ACM_00001 SMILES 'CC(=O)N' M_ACM_00001 SMILES_CANONICAL 'CC(=O)N' M_ACM_00001 InChI 'InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)' M_ACM_00001 InChIKey DLFVBJFMPXGRIB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ACM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ACN_00001 # _pdbx_chem_comp_model.id M_ACN_00001 _pdbx_chem_comp_model.comp_id ACN # _pdbx_chem_comp_model_reference.model_id M_ACN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NEMGES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ACN_00001 experiment_temperature 100.0 M_ACN_00001 publication_doi 10.1002/ejic.200600108 M_ACN_00001 r_factor 1.09 M_ACN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ACN_00001 C C 0 10.824 7.589 2.867 1 M_ACN_00001 O O 0 10.197 7.228 1.894 2 M_ACN_00001 C1 C 0 12.319 7.436 2.931 3 M_ACN_00001 C2 C 0 10.152 8.196 4.058 4 M_ACN_00001 H11 H 0 12.634 6.968 2.129 5 M_ACN_00001 H12 H 0 12.561 6.919 3.727 6 M_ACN_00001 H13 H 0 12.737 8.321 2.977 7 M_ACN_00001 H21 H 0 10.223 7.584 4.820 8 M_ACN_00001 H22 H 0 10.585 9.046 4.279 9 M_ACN_00001 H23 H 0 9.206 8.354 3.854 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ACN_00001 C O DOUB 1 M_ACN_00001 C C1 SING 2 M_ACN_00001 C C2 SING 3 M_ACN_00001 C1 H11 SING 4 M_ACN_00001 C1 H12 SING 5 M_ACN_00001 C1 H13 SING 6 M_ACN_00001 C2 H21 SING 7 M_ACN_00001 C2 H22 SING 8 M_ACN_00001 C2 H23 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ACN_00001 SMILES 'CC(=O)C' M_ACN_00001 SMILES_CANONICAL 'CC(=O)C' M_ACN_00001 InChI 'InChI=1S/C3H6O/c1-3(2)4/h1-2H3' M_ACN_00001 InChIKey CSCPPACGZOOCGX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ACN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ACT_00001 # _pdbx_chem_comp_model.id M_ACT_00001 _pdbx_chem_comp_model.comp_id ACT # _pdbx_chem_comp_model_reference.model_id M_ACT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QURYAE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ACT_00001 experiment_temperature 295.0 M_ACT_00001 publication_doi 10.1021/cg100330c M_ACT_00001 r_factor 1.47 M_ACT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ACT_00001 C C 0 2.337 6.744 6.993 1 M_ACT_00001 O O 0 1.096 6.910 6.926 2 M_ACT_00001 OXT O -1 2.997 6.086 6.158 3 M_ACT_00001 CH3 C 0 3.076 7.387 8.134 4 M_ACT_00001 H1 H 0 3.107 6.767 8.892 5 M_ACT_00001 H2 H 0 2.612 8.204 8.404 6 M_ACT_00001 H3 H 0 3.988 7.607 7.851 7 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ACT_00001 C O DOUB 1 M_ACT_00001 C OXT SING 2 M_ACT_00001 C CH3 SING 3 M_ACT_00001 CH3 H1 SING 4 M_ACT_00001 CH3 H2 SING 5 M_ACT_00001 CH3 H3 SING 6 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ACT_00001 SMILES 'CC(=O)[O-]' M_ACT_00001 SMILES_CANONICAL 'CC(=O)[O-]' M_ACT_00001 InChI 'InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1' M_ACT_00001 InChIKey QTBSBXVTEAMEQO-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_ACT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ACX_00001 # _pdbx_chem_comp_model.id M_ACX_00001 _pdbx_chem_comp_model.comp_id ACX # _pdbx_chem_comp_model_reference.model_id M_ACX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CHXAMH02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ACX_00001 experiment_temperature 295.0 M_ACX_00001 publication_doi 10.1107/S0567740880005481 M_ACX_00001 r_factor 3.7 M_ACX_00001 all_atoms_have_sites Y M_ACX_00001 has_disorder Y M_ACX_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ACX_00001 C1A C 0 11.588 7.880 0.088 1 M_ACX_00001 C2A C 0 12.423 7.373 -1.081 2 M_ACX_00001 C3A C 0 13.286 6.181 -0.672 3 M_ACX_00001 C4A C 0 14.041 6.481 0.610 4 M_ACX_00001 C5A C 0 13.099 6.974 1.701 5 M_ACX_00001 C6A C 0 13.784 7.393 2.979 6 M_ACX_00001 O1A O 0 10.635 6.893 0.415 7 M_ACX_00001 O2A O 0 11.583 6.991 -2.161 8 M_ACX_00001 O3A O 0 14.253 5.872 -1.673 9 M_ACX_00001 O5A O 0 12.417 8.145 1.197 10 M_ACX_00001 O6A O 0 12.788 7.621 3.994 11 M_ACX_00001 C1B C 0 6.707 6.413 1.425 12 M_ACX_00001 C2B C 0 7.015 6.273 -0.050 13 M_ACX_00001 C3B C 0 8.515 6.171 -0.265 14 M_ACX_00001 C4B C 0 9.249 7.271 0.472 15 M_ACX_00001 C5B C 0 8.820 7.410 1.931 16 M_ACX_00001 C6B C 0 9.386 8.629 2.624 17 M_ACX_00001 O1B O 0 7.117 5.218 2.067 18 M_ACX_00001 O2B O 0 6.389 5.078 -0.561 19 M_ACX_00001 O3B O 0 8.766 6.273 -1.666 20 M_ACX_00001 O5B O 0 7.378 7.539 1.970 21 M_ACX_00001 O6B O 0 9.274 9.837 1.870 22 M_ACX_00001 C1C C 0 6.315 2.553 5.002 23 M_ACX_00001 C2C C 0 5.545 2.321 3.722 24 M_ACX_00001 C3C C 0 6.172 3.145 2.625 25 M_ACX_00001 C4C C 0 6.255 4.616 3.047 26 M_ACX_00001 C5C C 0 6.878 4.796 4.422 27 M_ACX_00001 C6C C 0 6.760 6.178 5.009 28 M_ACX_00001 O1C O 0 7.664 2.161 4.753 29 M_ACX_00001 O2C O 0 5.625 0.916 3.423 30 M_ACX_00001 O3C O 0 5.413 3.016 1.409 31 M_ACX_00001 O5C O 0 6.263 3.911 5.387 32 M_ACX_00001 O6C O 0 5.407 6.617 5.153 33 M_ACX_00001 C1D C 0 10.855 0.129 6.401 34 M_ACX_00001 C2D C 0 9.784 -0.715 5.718 35 M_ACX_00001 C3D C 0 8.899 0.174 4.851 36 M_ACX_00001 C4D C 0 8.349 1.321 5.682 37 M_ACX_00001 C5D C 0 9.503 2.103 6.292 38 M_ACX_00001 C6D C 0 9.096 3.302 7.110 39 M_ACX_00001 O1D O 0 11.730 0.589 5.397 40 M_ACX_00001 O2D O 0 10.362 -1.801 4.999 41 M_ACX_00001 O3D O 0 7.852 -0.592 4.258 42 M_ACX_00001 O5D O 0 10.274 1.205 7.131 43 M_ACX_00001 O6D O 0 8.065 2.975 8.031 44 M_ACX_00001 C1E C 0 15.750 1.620 4.907 45 M_ACX_00001 C2E C 0 15.451 0.177 5.249 46 M_ACX_00001 C3E C 0 13.980 -0.160 5.016 47 M_ACX_00001 C4E C 0 13.102 0.810 5.789 48 M_ACX_00001 C5E C 0 13.498 2.247 5.468 49 M_ACX_00001 C6E C 0 12.851 3.271 6.363 50 M_ACX_00001 O1E O 0 15.537 1.872 3.528 51 M_ACX_00001 O2E O 0 16.310 -0.698 4.523 52 M_ACX_00001 O3E O 0 13.680 -1.484 5.472 53 M_ACX_00001 O5E O 0 14.908 2.420 5.707 54 M_ACX_00001 O6E O 0 13.136 4.588 5.883 55 M_ACX_00001 C1F C 0 16.073 5.232 1.160 56 M_ACX_00001 C2F C 0 16.573 3.921 0.594 57 M_ACX_00001 C3F C 0 16.021 2.750 1.433 58 M_ACX_00001 C4F C 0 16.311 2.910 2.905 59 M_ACX_00001 C5F C 0 15.947 4.340 3.408 60 M_ACX_00001 C6F C 0 16.558 4.735 4.744 61 M_ACX_00001 O1F O 0 14.671 5.249 1.023 62 M_ACX_00001 O2F O 0 16.232 3.778 -0.770 63 M_ACX_00001 O3F O 0 16.602 1.538 0.968 64 M_ACX_00001 O5F O 0 16.466 5.344 2.510 65 M_ACX_00001 O6F O 0 17.960 4.558 4.728 66 M_ACX_00001 H1A H 0 11.084 8.891 -0.146 67 M_ACX_00001 H2A H 0 13.134 8.183 -1.497 68 M_ACX_00001 H3A H 0 12.721 5.259 -0.608 69 M_ACX_00001 H4A H 0 14.824 7.202 0.380 70 M_ACX_00001 H5A H 0 12.396 6.113 1.940 71 M_ACX_00001 H6A1 H 0 14.473 6.576 3.317 72 M_ACX_00001 H6A2 H 0 14.292 8.230 2.782 73 M_ACX_00001 HO2A H 0 11.386 7.910 -2.681 74 M_ACX_00001 HO3A H 0 13.833 5.606 -2.517 75 M_ACX_00001 HO6A H 0 12.794 8.646 4.168 76 M_ACX_00001 H1B H 0 5.618 6.593 1.532 77 M_ACX_00001 H2B H 0 6.557 7.230 -0.585 78 M_ACX_00001 H3B H 0 8.937 5.187 0.129 79 M_ACX_00001 H4B H 0 9.074 8.319 -0.079 80 M_ACX_00001 H5B H 0 9.133 6.562 2.489 81 M_ACX_00001 H6B1 H 0 10.352 8.520 2.840 82 M_ACX_00001 H6B2 H 0 8.830 8.799 3.560 83 M_ACX_00001 HO2B H 0 5.603 5.334 -0.998 84 M_ACX_00001 HO3B H 0 9.583 6.454 -1.850 85 M_ACX_00001 HO6B H 0 8.448 10.211 1.883 86 M_ACX_00001 H1C H 0 5.870 1.995 5.790 87 M_ACX_00001 H2C H 0 4.521 2.699 3.798 88 M_ACX_00001 H3C H 0 7.145 2.733 2.452 89 M_ACX_00001 H4C H 0 5.304 4.987 3.200 90 M_ACX_00001 H5C H 0 7.890 4.595 4.427 91 M_ACX_00001 H6C1 H 0 7.240 6.862 4.278 92 M_ACX_00001 H6C2 H 0 7.212 6.266 5.979 93 M_ACX_00001 HO2C H 0 4.881 0.575 3.147 94 M_ACX_00001 HO3C H 0 5.861 3.737 0.724 95 M_ACX_00001 HO6C H 0 5.006 6.083 5.956 96 M_ACX_00001 H1D H 0 11.412 -0.517 7.085 97 M_ACX_00001 H2D H 0 9.120 -1.168 6.546 98 M_ACX_00001 H3D H 0 9.524 0.534 4.075 99 M_ACX_00001 H4D H 0 7.665 0.997 6.350 100 M_ACX_00001 H5D H 0 10.123 2.529 5.523 101 M_ACX_00001 H6D1 H 0 8.714 4.159 6.384 102 M_ACX_00001 H6D2 H 0 9.973 3.690 7.686 103 M_ACX_00001 HO2D H 0 11.011 -1.406 4.491 104 M_ACX_00001 HO3D H 0 7.209 0.051 3.856 105 M_ACX_00001 HO6D H 0 7.484 3.707 8.120 106 M_ACX_00001 H1E H 0 16.815 1.807 5.077 107 M_ACX_00001 H2E H 0 15.533 0.014 6.301 108 M_ACX_00001 H3E H 0 13.842 -0.065 3.895 109 M_ACX_00001 H4E H 0 13.258 0.541 6.871 110 M_ACX_00001 H5E H 0 13.198 2.444 4.438 111 M_ACX_00001 H6E1 H 0 13.265 3.060 7.420 112 M_ACX_00001 H6E2 H 0 11.852 3.142 6.496 113 M_ACX_00001 HO2E H 0 16.415 -1.528 5.006 114 M_ACX_00001 HO3E H 0 13.894 -2.103 4.767 115 M_ACX_00001 HO6E H 0 12.463 4.864 5.442 116 M_ACX_00001 H1F H 0 16.522 6.106 0.585 117 M_ACX_00001 H2F H 0 17.622 3.880 0.682 118 M_ACX_00001 H3F H 0 15.038 2.635 1.148 119 M_ACX_00001 H4F H 0 17.243 2.713 3.053 120 M_ACX_00001 H5F H 0 14.845 4.377 3.519 121 M_ACX_00001 H6F1 H 0 16.067 4.153 5.534 122 M_ACX_00001 H6F2 H 0 16.247 5.780 4.803 123 M_ACX_00001 HO2F H 0 15.375 4.183 -0.985 124 M_ACX_00001 HO3F H 0 15.958 1.052 0.505 125 M_ACX_00001 HO6F H 0 18.100 3.925 5.411 126 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ACX_00001 C1A C2A SING 1 M_ACX_00001 C1A O1A SING 2 M_ACX_00001 C1A O5A SING 3 M_ACX_00001 C1A H1A SING 4 M_ACX_00001 C2A C3A SING 5 M_ACX_00001 C2A O2A SING 6 M_ACX_00001 C2A H2A SING 7 M_ACX_00001 C3A C4A SING 8 M_ACX_00001 C3A O3A SING 9 M_ACX_00001 C3A H3A SING 10 M_ACX_00001 C4A C5A SING 11 M_ACX_00001 C4A O1F SING 12 M_ACX_00001 C4A H4A SING 13 M_ACX_00001 C5A C6A SING 14 M_ACX_00001 C5A O5A SING 15 M_ACX_00001 C5A H5A SING 16 M_ACX_00001 C6A O6A SING 17 M_ACX_00001 C6A H6A1 SING 18 M_ACX_00001 C6A H6A2 SING 19 M_ACX_00001 O1A C4B SING 20 M_ACX_00001 O2A HO2A SING 21 M_ACX_00001 O3A HO3A SING 22 M_ACX_00001 O6A HO6A SING 23 M_ACX_00001 C1B C2B SING 24 M_ACX_00001 C1B O1B SING 25 M_ACX_00001 C1B O5B SING 26 M_ACX_00001 C1B H1B SING 27 M_ACX_00001 C2B C3B SING 28 M_ACX_00001 C2B O2B SING 29 M_ACX_00001 C2B H2B SING 30 M_ACX_00001 C3B C4B SING 31 M_ACX_00001 C3B O3B SING 32 M_ACX_00001 C3B H3B SING 33 M_ACX_00001 C4B C5B SING 34 M_ACX_00001 C4B H4B SING 35 M_ACX_00001 C5B C6B SING 36 M_ACX_00001 C5B O5B SING 37 M_ACX_00001 C5B H5B SING 38 M_ACX_00001 C6B O6B SING 39 M_ACX_00001 C6B H6B1 SING 40 M_ACX_00001 C6B H6B2 SING 41 M_ACX_00001 O1B C4C SING 42 M_ACX_00001 O2B HO2B SING 43 M_ACX_00001 O3B HO3B SING 44 M_ACX_00001 O6B HO6B SING 45 M_ACX_00001 C1C C2C SING 46 M_ACX_00001 C1C O1C SING 47 M_ACX_00001 C1C O5C SING 48 M_ACX_00001 C1C H1C SING 49 M_ACX_00001 C2C C3C SING 50 M_ACX_00001 C2C O2C SING 51 M_ACX_00001 C2C H2C SING 52 M_ACX_00001 C3C C4C SING 53 M_ACX_00001 C3C O3C SING 54 M_ACX_00001 C3C H3C SING 55 M_ACX_00001 C4C C5C SING 56 M_ACX_00001 C4C H4C SING 57 M_ACX_00001 C5C C6C SING 58 M_ACX_00001 C5C O5C SING 59 M_ACX_00001 C5C H5C SING 60 M_ACX_00001 C6C O6C SING 61 M_ACX_00001 C6C H6C1 SING 62 M_ACX_00001 C6C H6C2 SING 63 M_ACX_00001 O1C C4D SING 64 M_ACX_00001 O2C HO2C SING 65 M_ACX_00001 O3C HO3C SING 66 M_ACX_00001 O6C HO6C SING 67 M_ACX_00001 C1D C2D SING 68 M_ACX_00001 C1D O1D SING 69 M_ACX_00001 C1D O5D SING 70 M_ACX_00001 C1D H1D SING 71 M_ACX_00001 C2D C3D SING 72 M_ACX_00001 C2D O2D SING 73 M_ACX_00001 C2D H2D SING 74 M_ACX_00001 C3D C4D SING 75 M_ACX_00001 C3D O3D SING 76 M_ACX_00001 C3D H3D SING 77 M_ACX_00001 C4D C5D SING 78 M_ACX_00001 C4D H4D SING 79 M_ACX_00001 C5D C6D SING 80 M_ACX_00001 C5D O5D SING 81 M_ACX_00001 C5D H5D SING 82 M_ACX_00001 C6D O6D SING 83 M_ACX_00001 C6D H6D1 SING 84 M_ACX_00001 C6D H6D2 SING 85 M_ACX_00001 O1D C4E SING 86 M_ACX_00001 O2D HO2D SING 87 M_ACX_00001 O3D HO3D SING 88 M_ACX_00001 O6D HO6D SING 89 M_ACX_00001 C1E C2E SING 90 M_ACX_00001 C1E O1E SING 91 M_ACX_00001 C1E O5E SING 92 M_ACX_00001 C1E H1E SING 93 M_ACX_00001 C2E C3E SING 94 M_ACX_00001 C2E O2E SING 95 M_ACX_00001 C2E H2E SING 96 M_ACX_00001 C3E C4E SING 97 M_ACX_00001 C3E O3E SING 98 M_ACX_00001 C3E H3E SING 99 M_ACX_00001 C4E C5E SING 100 M_ACX_00001 C4E H4E SING 101 M_ACX_00001 C5E C6E SING 102 M_ACX_00001 C5E O5E SING 103 M_ACX_00001 C5E H5E SING 104 M_ACX_00001 C6E O6E SING 105 M_ACX_00001 C6E H6E1 SING 106 M_ACX_00001 C6E H6E2 SING 107 M_ACX_00001 O1E C4F SING 108 M_ACX_00001 O2E HO2E SING 109 M_ACX_00001 O3E HO3E SING 110 M_ACX_00001 O6E HO6E SING 111 M_ACX_00001 C1F C2F SING 112 M_ACX_00001 C1F O1F SING 113 M_ACX_00001 C1F O5F SING 114 M_ACX_00001 C1F H1F SING 115 M_ACX_00001 C2F C3F SING 116 M_ACX_00001 C2F O2F SING 117 M_ACX_00001 C2F H2F SING 118 M_ACX_00001 C3F C4F SING 119 M_ACX_00001 C3F O3F SING 120 M_ACX_00001 C3F H3F SING 121 M_ACX_00001 C4F C5F SING 122 M_ACX_00001 C4F H4F SING 123 M_ACX_00001 C5F C6F SING 124 M_ACX_00001 C5F O5F SING 125 M_ACX_00001 C5F H5F SING 126 M_ACX_00001 C6F O6F SING 127 M_ACX_00001 C6F H6F1 SING 128 M_ACX_00001 C6F H6F2 SING 129 M_ACX_00001 O2F HO2F SING 130 M_ACX_00001 O3F HO3F SING 131 M_ACX_00001 O6F HO6F SING 132 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ACX_00001 SMILES ;C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O ; M_ACX_00001 SMILES_CANONICAL ;C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O ; M_ACX_00001 InChI ;InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 ; M_ACX_00001 InChIKey HFHDHCJBZVLPGP-RWMJIURBSA-N # _pdbx_chem_comp_model_audit.model_id M_ACX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ACY_00001 # _pdbx_chem_comp_model.id M_ACY_00001 _pdbx_chem_comp_model.comp_id ACY # _pdbx_chem_comp_model_reference.model_id M_ACY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code REZHEL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ACY_00001 experiment_temperature 150.0 M_ACY_00001 publication_doi 10.1002/ejic.201201452 M_ACY_00001 r_factor 2.24 M_ACY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ACY_00001 C C 0 0.332 8.034 4.904 1 M_ACY_00001 O O 0 -0.055 7.905 6.040 2 M_ACY_00001 OXT O 0 1.418 8.723 4.575 3 M_ACY_00001 CH3 C 0 -0.373 7.447 3.714 4 M_ACY_00001 HXT H 0 1.698 8.967 5.210 5 M_ACY_00001 H1 H 0 -0.992 6.749 4.013 6 M_ACY_00001 H2 H 0 0.286 7.059 3.102 7 M_ACY_00001 H3 H 0 -0.873 8.151 3.250 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ACY_00001 C O DOUB 1 M_ACY_00001 C OXT SING 2 M_ACY_00001 C CH3 SING 3 M_ACY_00001 OXT HXT SING 4 M_ACY_00001 CH3 H1 SING 5 M_ACY_00001 CH3 H2 SING 6 M_ACY_00001 CH3 H3 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ACY_00001 SMILES 'CC(=O)O' M_ACY_00001 SMILES_CANONICAL 'CC(=O)O' M_ACY_00001 InChI 'InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)' M_ACY_00001 InChIKey QTBSBXVTEAMEQO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ACY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AD3_00001 # _pdbx_chem_comp_model.id M_AD3_00001 _pdbx_chem_comp_model.comp_id AD3 # _pdbx_chem_comp_model_reference.model_id M_AD3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DAZADN10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AD3_00001 experiment_temperature 295.0 M_AD3_00001 publication_doi 10.1021/ja00419a033 M_AD3_00001 r_factor 3.9 M_AD3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AD3_00001 "O5'" O 0 2.892 0.714 11.651 1 M_AD3_00001 "C5'" C 0 1.750 -0.120 11.633 2 M_AD3_00001 "C4'" C 0 1.251 -0.443 10.245 3 M_AD3_00001 "O4'" O 0 0.935 0.778 9.543 4 M_AD3_00001 "C3'" C 0 2.196 -1.170 9.317 5 M_AD3_00001 "O3'" O 0 2.338 -2.547 9.591 6 M_AD3_00001 "C2'" C 0 1.595 -0.845 7.961 7 M_AD3_00001 "O2'" O 0 0.406 -1.581 7.747 8 M_AD3_00001 "C1'" C 0 1.198 0.604 8.162 9 M_AD3_00001 N9 N 0 2.235 1.555 7.756 10 M_AD3_00001 C8 C 0 2.949 2.430 8.534 11 M_AD3_00001 N7 N 0 3.737 3.213 7.852 12 M_AD3_00001 C5 C 0 3.502 2.864 6.526 13 M_AD3_00001 C6 C 0 4.032 3.417 5.343 14 M_AD3_00001 N6 N 0 4.886 4.465 5.355 15 M_AD3_00001 N1 N 0 3.641 2.921 4.162 16 M_AD3_00001 C2 C 0 2.759 1.896 4.133 17 M_AD3_00001 C3 C 0 2.182 1.294 5.220 18 M_AD3_00001 C4 C 0 2.584 1.840 6.446 19 M_AD3_00001 "HO5'" H 0 2.509 1.581 11.629 20 M_AD3_00001 "H5'1" H 0 1.929 -0.916 12.146 21 M_AD3_00001 "H5'2" H 0 1.094 0.339 12.265 22 M_AD3_00001 "H4'" H 0 0.496 -0.966 10.416 23 M_AD3_00001 "H3'" H 0 2.991 -0.753 9.462 24 M_AD3_00001 "HO3'" H 0 1.623 -2.861 9.700 25 M_AD3_00001 "H2'" H 0 2.249 -0.954 7.176 26 M_AD3_00001 "HO2'" H 0 0.603 -2.322 7.176 27 M_AD3_00001 "H1'" H 0 0.357 0.766 7.593 28 M_AD3_00001 H8 H 0 2.894 2.384 9.502 29 M_AD3_00001 HN61 H 0 5.170 4.831 6.162 30 M_AD3_00001 HN62 H 0 5.244 4.731 4.512 31 M_AD3_00001 H2 H 0 2.490 1.581 3.220 32 M_AD3_00001 H3 H 0 1.669 0.527 5.208 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AD3_00001 "O5'" "C5'" SING 1 M_AD3_00001 "O5'" "HO5'" SING 2 M_AD3_00001 "C5'" "C4'" SING 3 M_AD3_00001 "C5'" "H5'1" SING 4 M_AD3_00001 "C5'" "H5'2" SING 5 M_AD3_00001 "C4'" "O4'" SING 6 M_AD3_00001 "C4'" "C3'" SING 7 M_AD3_00001 "C4'" "H4'" SING 8 M_AD3_00001 "O4'" "C1'" SING 9 M_AD3_00001 "C3'" "O3'" SING 10 M_AD3_00001 "C3'" "C2'" SING 11 M_AD3_00001 "C3'" "H3'" SING 12 M_AD3_00001 "O3'" "HO3'" SING 13 M_AD3_00001 "C2'" "O2'" SING 14 M_AD3_00001 "C2'" "C1'" SING 15 M_AD3_00001 "C2'" "H2'" SING 16 M_AD3_00001 "O2'" "HO2'" SING 17 M_AD3_00001 "C1'" N9 SING 18 M_AD3_00001 "C1'" "H1'" SING 19 M_AD3_00001 N9 C8 SING 20 M_AD3_00001 N9 C4 SING 21 M_AD3_00001 C8 N7 DOUB 22 M_AD3_00001 C8 H8 SING 23 M_AD3_00001 N7 C5 SING 24 M_AD3_00001 C5 C6 SING 25 M_AD3_00001 C5 C4 DOUB 26 M_AD3_00001 C6 N6 SING 27 M_AD3_00001 C6 N1 DOUB 28 M_AD3_00001 N6 HN61 SING 29 M_AD3_00001 N6 HN62 SING 30 M_AD3_00001 N1 C2 SING 31 M_AD3_00001 C2 C3 DOUB 32 M_AD3_00001 C2 H2 SING 33 M_AD3_00001 C3 C4 SING 34 M_AD3_00001 C3 H3 SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AD3_00001 SMILES 'c1cnc(c2c1n(cn2)C3C(C(C(O3)CO)O)O)N' M_AD3_00001 SMILES_CANONICAL 'c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N' M_AD3_00001 InChI ;InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1 ; M_AD3_00001 InChIKey DBZQFUNLCALWDY-PNHWDRBUSA-N # _pdbx_chem_comp_model_audit.model_id M_AD3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ADA_00001 # _pdbx_chem_comp_model.id M_ADA_00001 _pdbx_chem_comp_model.comp_id ADA # _pdbx_chem_comp_model_reference.model_id M_ADA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ODEKIR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ADA_00001 experiment_temperature 150.0 M_ADA_00001 publication_doi '10.1016/S0008-6215(00)00307-4' M_ADA_00001 r_factor 3.54 M_ADA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ADA_00001 C1 C 0 1.699 2.610 1.626 1 M_ADA_00001 C2 C 0 1.272 3.982 1.120 2 M_ADA_00001 C3 C 0 1.957 5.065 1.930 3 M_ADA_00001 C4 C 0 1.612 4.905 3.405 4 M_ADA_00001 C5 C 0 1.932 3.468 3.857 5 M_ADA_00001 C6 C 0 1.344 3.245 5.239 6 M_ADA_00001 O1 O 0 3.078 2.482 1.420 7 M_ADA_00001 O2 O 0 1.504 4.087 -0.280 8 M_ADA_00001 O3 O 0 1.561 6.372 1.488 9 M_ADA_00001 O4 O 0 0.216 5.193 3.563 10 M_ADA_00001 O5 O 0 1.349 2.490 3.002 11 M_ADA_00001 O6B O 0 1.906 4.038 6.121 12 M_ADA_00001 O6A O 0 0.445 2.464 5.463 13 M_ADA_00001 H1 H 0 1.305 1.789 1.096 14 M_ADA_00001 H2 H 0 0.308 4.026 1.218 15 M_ADA_00001 H3 H 0 2.929 4.988 1.866 16 M_ADA_00001 H4 H 0 2.145 5.535 3.912 17 M_ADA_00001 H5 H 0 2.902 3.351 3.875 18 M_ADA_00001 HA H 0 3.205 1.624 1.601 19 M_ADA_00001 HB H 0 2.355 4.355 -0.454 20 M_ADA_00001 HC H 0 2.185 6.747 1.022 21 M_ADA_00001 HD H 0 0.144 5.540 4.387 22 M_ADA_00001 H6B H 0 1.464 4.040 6.888 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ADA_00001 C1 C2 SING 1 M_ADA_00001 C1 O1 SING 2 M_ADA_00001 C1 O5 SING 3 M_ADA_00001 C1 H1 SING 4 M_ADA_00001 C2 C3 SING 5 M_ADA_00001 C2 O2 SING 6 M_ADA_00001 C2 H2 SING 7 M_ADA_00001 C3 C4 SING 8 M_ADA_00001 C3 O3 SING 9 M_ADA_00001 C3 H3 SING 10 M_ADA_00001 C4 C5 SING 11 M_ADA_00001 C4 O4 SING 12 M_ADA_00001 C4 H4 SING 13 M_ADA_00001 C5 C6 SING 14 M_ADA_00001 C5 O5 SING 15 M_ADA_00001 C5 H5 SING 16 M_ADA_00001 C6 O6B SING 17 M_ADA_00001 C6 O6A DOUB 18 M_ADA_00001 O1 HA SING 19 M_ADA_00001 O2 HB SING 20 M_ADA_00001 O3 HC SING 21 M_ADA_00001 O4 HD SING 22 M_ADA_00001 O6B H6B SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ADA_00001 SMILES 'C1(C(C(OC(C1O)O)C(=O)O)O)O' M_ADA_00001 SMILES_CANONICAL '[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O' M_ADA_00001 InChI ;InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1 ; M_ADA_00001 InChIKey AEMOLEFTQBMNLQ-BKBMJHBISA-N # _pdbx_chem_comp_model_audit.model_id M_ADA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ADE_00001 # _pdbx_chem_comp_model.id M_ADE_00001 _pdbx_chem_comp_model.comp_id ADE # _pdbx_chem_comp_model_reference.model_id M_ADE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GUNQUB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ADE_00001 experiment_temperature 203.0 M_ADE_00001 publication_doi '10.1002/1521-3749(200102)627:2<213::AID-ZAAC213>3.0.CO;2-W' M_ADE_00001 r_factor 2.55 M_ADE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ADE_00001 N9 N 0 0.207 -2.769 3.625 1 M_ADE_00001 C8 C 0 0.070 -3.663 2.595 2 M_ADE_00001 N7 N 0 0.187 -4.930 2.968 3 M_ADE_00001 C5 C 0 0.411 -4.839 4.339 4 M_ADE_00001 C6 C 0 0.620 -5.843 5.320 5 M_ADE_00001 N6 N 0 0.623 -7.160 5.042 6 M_ADE_00001 N1 N 0 0.857 -5.420 6.599 7 M_ADE_00001 C2 C 0 0.855 -4.097 6.864 8 M_ADE_00001 N3 N 0 0.650 -3.071 6.024 9 M_ADE_00001 C4 C 0 0.428 -3.511 4.766 10 M_ADE_00001 HN9 H 0 0.253 -1.928 3.445 11 M_ADE_00001 H8 H 0 -0.030 -3.435 1.714 12 M_ADE_00001 HN61 H 0 0.781 -7.734 5.659 13 M_ADE_00001 HN62 H 0 0.489 -7.361 4.306 14 M_ADE_00001 H2 H 0 1.025 -3.828 7.689 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ADE_00001 N9 C8 SING 1 M_ADE_00001 N9 C4 SING 2 M_ADE_00001 N9 HN9 SING 3 M_ADE_00001 C8 N7 DOUB 4 M_ADE_00001 C8 H8 SING 5 M_ADE_00001 N7 C5 SING 6 M_ADE_00001 C5 C6 SING 7 M_ADE_00001 C5 C4 DOUB 8 M_ADE_00001 C6 N6 SING 9 M_ADE_00001 C6 N1 DOUB 10 M_ADE_00001 N6 HN61 SING 11 M_ADE_00001 N6 HN62 SING 12 M_ADE_00001 N1 C2 SING 13 M_ADE_00001 C2 N3 DOUB 14 M_ADE_00001 C2 H2 SING 15 M_ADE_00001 N3 C4 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ADE_00001 SMILES 'c1[nH]c2c(n1)c(ncn2)N' M_ADE_00001 SMILES_CANONICAL 'c1[nH]c2c(n1)c(ncn2)N' M_ADE_00001 InChI 'InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)' M_ADE_00001 InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ADE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ADM_00001 # _pdbx_chem_comp_model.id M_ADM_00001 _pdbx_chem_comp_model.comp_id ADM # _pdbx_chem_comp_model_reference.model_id M_ADM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ADAMAN08 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ADM_00001 experiment_temperature 188.0 M_ADM_00001 publication_doi 10.1107/S0108768187097465 M_ADM_00001 r_factor 2.4 M_ADM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ADM_00001 C1 C 0 -0.174 1.236 0.885 1 M_ADM_00001 C2 C 0 0.000 0.000 1.766 2 M_ADM_00001 C3 C 0 0.174 -1.236 0.885 3 M_ADM_00001 C4 C 0 1.409 -1.062 0.000 4 M_ADM_00001 C5 C 0 1.236 0.174 -0.885 5 M_ADM_00001 C6 C 0 -0.000 -0.000 -1.766 6 M_ADM_00001 C7 C 0 -1.236 -0.174 -0.885 7 M_ADM_00001 C8 C 0 -1.409 1.062 0.000 8 M_ADM_00001 C9 C 0 1.062 1.409 0.000 9 M_ADM_00001 C10 C 0 -1.062 -1.409 0.000 10 M_ADM_00001 H1 H 0 -0.236 2.002 1.418 11 M_ADM_00001 H21 H 0 0.767 0.066 2.397 12 M_ADM_00001 H22 H 0 -0.767 -0.066 2.397 13 M_ADM_00001 H3 H 0 0.236 -2.002 1.418 14 M_ADM_00001 H41 H 0 2.182 -0.947 0.508 15 M_ADM_00001 H42 H 0 1.529 -1.870 -0.558 16 M_ADM_00001 H5 H 0 2.002 0.236 -1.418 17 M_ADM_00001 H61 H 0 0.066 -0.767 -2.397 18 M_ADM_00001 H62 H 0 -0.066 0.767 -2.397 19 M_ADM_00001 H7 H 0 -2.002 -0.236 -1.418 20 M_ADM_00001 H81 H 0 -2.182 0.947 0.508 21 M_ADM_00001 H82 H 0 -1.529 1.870 -0.558 22 M_ADM_00001 H91 H 0 0.947 2.182 -0.508 23 M_ADM_00001 H92 H 0 1.870 1.529 0.558 24 M_ADM_00001 H101 H 0 -1.870 -1.529 0.558 25 M_ADM_00001 H102 H 0 -0.947 -2.182 -0.508 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ADM_00001 C1 C2 SING 1 M_ADM_00001 C1 C8 SING 2 M_ADM_00001 C1 C9 SING 3 M_ADM_00001 C1 H1 SING 4 M_ADM_00001 C2 C3 SING 5 M_ADM_00001 C2 H21 SING 6 M_ADM_00001 C2 H22 SING 7 M_ADM_00001 C3 C4 SING 8 M_ADM_00001 C3 C10 SING 9 M_ADM_00001 C3 H3 SING 10 M_ADM_00001 C4 C5 SING 11 M_ADM_00001 C4 H41 SING 12 M_ADM_00001 C4 H42 SING 13 M_ADM_00001 C5 C6 SING 14 M_ADM_00001 C5 C9 SING 15 M_ADM_00001 C5 H5 SING 16 M_ADM_00001 C6 C7 SING 17 M_ADM_00001 C6 H61 SING 18 M_ADM_00001 C6 H62 SING 19 M_ADM_00001 C7 C8 SING 20 M_ADM_00001 C7 C10 SING 21 M_ADM_00001 C7 H7 SING 22 M_ADM_00001 C8 H81 SING 23 M_ADM_00001 C8 H82 SING 24 M_ADM_00001 C9 H91 SING 25 M_ADM_00001 C9 H92 SING 26 M_ADM_00001 C10 H101 SING 27 M_ADM_00001 C10 H102 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ADM_00001 SMILES 'C1C2CC3CC1CC(C2)C3' M_ADM_00001 SMILES_CANONICAL 'C1C2CC3CC1CC(C2)C3' M_ADM_00001 InChI 'InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+' M_ADM_00001 InChIKey ORILYTVJVMAKLC-YNFQOJQRSA-N # _pdbx_chem_comp_model_audit.model_id M_ADM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ADN_00001 # _pdbx_chem_comp_model.id M_ADN_00001 _pdbx_chem_comp_model.comp_id ADN # _pdbx_chem_comp_model_reference.model_id M_ADN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ADENOS10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ADN_00001 experiment_temperature 295.0 M_ADN_00001 publication_doi 10.1107/S0567740872005394 M_ADN_00001 r_factor 2.4 M_ADN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ADN_00001 "O5'" O 0 -5.226 6.603 2.205 1 M_ADN_00001 "C5'" C 0 -4.017 6.351 2.905 2 M_ADN_00001 "C4'" C 0 -4.203 5.166 3.819 3 M_ADN_00001 "O4'" O 0 -4.556 4.007 3.022 4 M_ADN_00001 "C3'" C 0 -2.951 4.746 4.575 5 M_ADN_00001 "O3'" O 0 -2.709 5.488 5.759 6 M_ADN_00001 "C2'" C 0 -3.173 3.250 4.791 7 M_ADN_00001 "O2'" O 0 -4.061 3.095 5.877 8 M_ADN_00001 "C1'" C 0 -3.882 2.861 3.492 9 M_ADN_00001 N9 N 0 -2.930 2.406 2.474 10 M_ADN_00001 C8 C 0 -2.520 3.013 1.324 11 M_ADN_00001 N7 N 0 -1.623 2.339 0.650 12 M_ADN_00001 C5 C 0 -1.436 1.198 1.412 13 M_ADN_00001 C6 C 0 -0.638 0.042 1.233 14 M_ADN_00001 N6 N 0 0.187 -0.151 0.205 15 M_ADN_00001 N1 N 0 -0.724 -0.924 2.172 16 M_ADN_00001 C2 C 0 -1.528 -0.742 3.228 17 M_ADN_00001 N3 N 0 -2.319 0.290 3.508 18 M_ADN_00001 C4 C 0 -2.235 1.222 2.538 19 M_ADN_00001 "HO5'" H 0 -5.266 7.465 1.984 20 M_ADN_00001 "H5'1" H 0 -3.828 7.125 3.430 21 M_ADN_00001 "H5'2" H 0 -3.288 6.200 2.252 22 M_ADN_00001 "H4'" H 0 -4.905 5.326 4.469 23 M_ADN_00001 "H3'" H 0 -2.191 4.874 4.037 24 M_ADN_00001 "HO3'" H 0 -3.302 5.172 6.347 25 M_ADN_00001 "H2'" H 0 -2.392 2.745 4.912 26 M_ADN_00001 "HO2'" H 0 -4.215 2.231 5.997 27 M_ADN_00001 "H1'" H 0 -4.540 2.118 3.652 28 M_ADN_00001 H8 H 0 -2.873 3.866 1.073 29 M_ADN_00001 HN61 H 0 0.602 -0.956 0.093 30 M_ADN_00001 HN62 H 0 0.226 0.432 -0.467 31 M_ADN_00001 H2 H 0 -1.482 -1.398 3.920 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ADN_00001 "O5'" "C5'" SING 1 M_ADN_00001 "O5'" "HO5'" SING 2 M_ADN_00001 "C5'" "C4'" SING 3 M_ADN_00001 "C5'" "H5'1" SING 4 M_ADN_00001 "C5'" "H5'2" SING 5 M_ADN_00001 "C4'" "O4'" SING 6 M_ADN_00001 "C4'" "C3'" SING 7 M_ADN_00001 "C4'" "H4'" SING 8 M_ADN_00001 "O4'" "C1'" SING 9 M_ADN_00001 "C3'" "O3'" SING 10 M_ADN_00001 "C3'" "C2'" SING 11 M_ADN_00001 "C3'" "H3'" SING 12 M_ADN_00001 "O3'" "HO3'" SING 13 M_ADN_00001 "C2'" "O2'" SING 14 M_ADN_00001 "C2'" "C1'" SING 15 M_ADN_00001 "C2'" "H2'" SING 16 M_ADN_00001 "O2'" "HO2'" SING 17 M_ADN_00001 "C1'" N9 SING 18 M_ADN_00001 "C1'" "H1'" SING 19 M_ADN_00001 N9 C8 SING 20 M_ADN_00001 N9 C4 SING 21 M_ADN_00001 C8 N7 DOUB 22 M_ADN_00001 C8 H8 SING 23 M_ADN_00001 N7 C5 SING 24 M_ADN_00001 C5 C6 SING 25 M_ADN_00001 C5 C4 DOUB 26 M_ADN_00001 C6 N6 SING 27 M_ADN_00001 C6 N1 DOUB 28 M_ADN_00001 N6 HN61 SING 29 M_ADN_00001 N6 HN62 SING 30 M_ADN_00001 N1 C2 SING 31 M_ADN_00001 C2 N3 DOUB 32 M_ADN_00001 C2 H2 SING 33 M_ADN_00001 N3 C4 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ADN_00001 SMILES 'c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N' M_ADN_00001 SMILES_CANONICAL 'c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N' M_ADN_00001 InChI ;InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 ; M_ADN_00001 InChIKey OIRDTQYFTABQOQ-KQYNXXCUSA-N # _pdbx_chem_comp_model_audit.model_id M_ADN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ADO_00001 # _pdbx_chem_comp_model.id M_ADO_00001 _pdbx_chem_comp_model.comp_id ADO # _pdbx_chem_comp_model_reference.model_id M_ADO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QAXGUS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ADO_00001 experiment_temperature 296.0 M_ADO_00001 publication_doi 10.1246/bcsj.78.867 M_ADO_00001 r_factor 7.23 M_ADO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ADO_00001 C1 C 0 16.260 -1.652 3.301 1 M_ADO_00001 C2 C 0 14.906 -1.775 3.810 2 M_ADO_00001 C3 C 0 14.531 -0.628 4.656 3 M_ADO_00001 C4 C 0 14.833 0.642 4.005 4 M_ADO_00001 C5 C 0 16.271 0.792 3.648 5 M_ADO_00001 C6 C 0 17.101 0.587 4.890 6 M_ADO_00001 C7 C 0 16.771 -0.805 5.589 7 M_ADO_00001 C8 C 0 17.194 -1.748 4.466 8 M_ADO_00001 C9 C 0 16.620 -0.410 2.697 9 M_ADO_00001 C10 C 0 15.388 -0.696 5.883 10 M_ADO_00001 O2 O 0 14.186 -2.687 3.526 11 M_ADO_00001 H1 H 0 16.789 -2.316 2.645 12 M_ADO_00001 H3 H 0 13.662 -0.694 4.895 13 M_ADO_00001 H41 H 0 14.348 0.557 3.114 14 M_ADO_00001 H42 H 0 14.504 1.382 4.419 15 M_ADO_00001 H5 H 0 16.489 1.659 3.206 16 M_ADO_00001 H61 H 0 16.923 1.439 5.464 17 M_ADO_00001 H62 H 0 18.082 0.797 4.663 18 M_ADO_00001 H7 H 0 17.419 -0.714 6.407 19 M_ADO_00001 H81 H 0 18.315 -1.573 4.479 20 M_ADO_00001 H82 H 0 17.242 -2.569 4.993 21 M_ADO_00001 H91 H 0 15.845 -0.321 1.999 22 M_ADO_00001 H92 H 0 17.381 -0.171 2.163 23 M_ADO_00001 H101 H 0 15.208 -1.507 6.422 24 M_ADO_00001 H102 H 0 15.217 0.037 6.562 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ADO_00001 C1 C2 SING 1 M_ADO_00001 C1 C8 SING 2 M_ADO_00001 C1 C9 SING 3 M_ADO_00001 C1 H1 SING 4 M_ADO_00001 C2 C3 SING 5 M_ADO_00001 C2 O2 DOUB 6 M_ADO_00001 C3 C4 SING 7 M_ADO_00001 C3 C10 SING 8 M_ADO_00001 C3 H3 SING 9 M_ADO_00001 C4 C5 SING 10 M_ADO_00001 C4 H41 SING 11 M_ADO_00001 C4 H42 SING 12 M_ADO_00001 C5 C6 SING 13 M_ADO_00001 C5 C9 SING 14 M_ADO_00001 C5 H5 SING 15 M_ADO_00001 C6 C7 SING 16 M_ADO_00001 C6 H61 SING 17 M_ADO_00001 C6 H62 SING 18 M_ADO_00001 C7 C8 SING 19 M_ADO_00001 C7 C10 SING 20 M_ADO_00001 C7 H7 SING 21 M_ADO_00001 C8 H81 SING 22 M_ADO_00001 C8 H82 SING 23 M_ADO_00001 C9 H91 SING 24 M_ADO_00001 C9 H92 SING 25 M_ADO_00001 C10 H101 SING 26 M_ADO_00001 C10 H102 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ADO_00001 SMILES 'C1C2CC3CC1CC(C2)C3=O' M_ADO_00001 SMILES_CANONICAL 'C1C2CC3CC1CC(C2)C3=O' M_ADO_00001 InChI 'InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+' M_ADO_00001 InChIKey IYKFYARMMIESOX-SPJNRGJMSA-N # _pdbx_chem_comp_model_audit.model_id M_ADO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ADZ_00001 # _pdbx_chem_comp_model.id M_ADZ_00001 _pdbx_chem_comp_model.comp_id ADZ # _pdbx_chem_comp_model_reference.model_id M_ADZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MTHMAD13 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ADZ_00001 experiment_temperature 90.0 M_ADZ_00001 publication_doi 10.1021/cg301393e M_ADZ_00001 r_factor 1.51 M_ADZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ADZ_00001 N9 N 0 5.878 4.759 0.368 1 M_ADZ_00001 C8 C 0 5.427 4.759 1.662 2 M_ADZ_00001 N7 N 0 6.399 4.759 2.553 3 M_ADZ_00001 C5 C 0 7.558 4.759 1.795 4 M_ADZ_00001 C6 C 0 8.928 4.759 2.142 5 M_ADZ_00001 N6 N 0 9.356 4.759 3.405 6 M_ADZ_00001 N1 N 0 9.830 4.759 1.132 7 M_ADZ_00001 C2 C 0 9.372 4.759 -0.130 8 M_ADZ_00001 N3 N 0 8.119 4.759 -0.584 9 M_ADZ_00001 C4 C 0 7.250 4.759 0.439 10 M_ADZ_00001 "C1'" C 0 5.083 4.759 -0.845 11 M_ADZ_00001 H8 H 0 4.372 4.759 1.907 12 M_ADZ_00001 H6N1 H 0 10.347 4.759 3.600 13 M_ADZ_00001 H6N2 H 0 8.687 4.759 4.161 14 M_ADZ_00001 H2 H 0 10.144 4.759 -0.889 15 M_ADZ_00001 "H1'1" H 0 5.297 5.649 -1.414 16 M_ADZ_00001 "H1'2" H 0 4.053 4.759 -0.535 17 M_ADZ_00001 "H1'3" H 0 5.297 3.870 -1.414 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ADZ_00001 N9 C8 SING 1 M_ADZ_00001 N9 C4 SING 2 M_ADZ_00001 N9 "C1'" SING 3 M_ADZ_00001 C8 N7 DOUB 4 M_ADZ_00001 C8 H8 SING 5 M_ADZ_00001 N7 C5 SING 6 M_ADZ_00001 C5 C6 DOUB 7 M_ADZ_00001 C5 C4 SING 8 M_ADZ_00001 C6 N6 SING 9 M_ADZ_00001 C6 N1 SING 10 M_ADZ_00001 N6 H6N1 SING 11 M_ADZ_00001 N6 H6N2 SING 12 M_ADZ_00001 N1 C2 DOUB 13 M_ADZ_00001 C2 N3 SING 14 M_ADZ_00001 C2 H2 SING 15 M_ADZ_00001 N3 C4 DOUB 16 M_ADZ_00001 "C1'" "H1'1" SING 17 M_ADZ_00001 "C1'" "H1'2" SING 18 M_ADZ_00001 "C1'" "H1'3" SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ADZ_00001 SMILES Cn1cnc2c1ncnc2N M_ADZ_00001 SMILES_CANONICAL Cn1cnc2c1ncnc2N M_ADZ_00001 InChI 'InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)' M_ADZ_00001 InChIKey WRXCXOUDSPTXNX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ADZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AEF_00001 # _pdbx_chem_comp_model.id M_AEF_00001 _pdbx_chem_comp_model.comp_id AEF # _pdbx_chem_comp_model_reference.model_id M_AEF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SENJEC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AEF_00001 experiment_temperature 233.0 M_AEF_00001 publication_doi 10.1016/j.molstruc.2012.07.013 M_AEF_00001 r_factor 4.04 M_AEF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AEF_00001 C4 C 0 2.381 9.981 2.415 1 M_AEF_00001 C5 C 0 3.427 6.509 1.229 2 M_AEF_00001 C6 C 0 1.367 6.317 2.427 3 M_AEF_00001 C7 C 0 1.383 10.654 1.489 4 M_AEF_00001 C8 C 0 2.374 5.724 1.678 5 M_AEF_00001 O10 O 0 2.366 4.398 1.371 6 M_AEF_00001 C3 C 0 1.400 7.677 2.682 7 M_AEF_00001 C2 C 0 3.445 7.868 1.495 8 M_AEF_00001 C1 C 0 2.427 8.489 2.211 9 M_AEF_00001 N9 N 0 1.296 12.093 1.765 10 M_AEF_00001 H4 H 0 3.273 10.354 2.254 11 M_AEF_00001 H4A H 0 2.138 10.171 3.344 12 M_AEF_00001 H5 H 0 4.130 6.117 0.744 13 M_AEF_00001 H6 H 0 0.661 5.794 2.762 14 M_AEF_00001 H7 H 0 0.501 10.245 1.608 15 M_AEF_00001 H7A H 0 1.658 10.517 0.558 16 M_AEF_00001 HO10 H 0 1.495 4.034 1.577 17 M_AEF_00001 H3 H 0 0.708 8.063 3.188 18 M_AEF_00001 H2 H 0 4.166 8.384 1.184 19 M_AEF_00001 HN9 H 0 0.682 12.455 1.238 20 M_AEF_00001 HN9A H 0 0.976 12.201 2.578 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AEF_00001 C4 C7 SING 1 M_AEF_00001 C4 C1 SING 2 M_AEF_00001 C5 C8 DOUB 3 M_AEF_00001 C5 C2 SING 4 M_AEF_00001 C6 C8 SING 5 M_AEF_00001 C6 C3 DOUB 6 M_AEF_00001 C7 N9 SING 7 M_AEF_00001 C8 O10 SING 8 M_AEF_00001 C3 C1 SING 9 M_AEF_00001 C2 C1 DOUB 10 M_AEF_00001 C4 H4 SING 11 M_AEF_00001 C4 H4A SING 12 M_AEF_00001 C5 H5 SING 13 M_AEF_00001 C6 H6 SING 14 M_AEF_00001 C7 H7 SING 15 M_AEF_00001 C7 H7A SING 16 M_AEF_00001 O10 HO10 SING 17 M_AEF_00001 C3 H3 SING 18 M_AEF_00001 C2 H2 SING 19 M_AEF_00001 N9 HN9 SING 20 M_AEF_00001 N9 HN9A SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AEF_00001 SMILES 'c1cc(ccc1CCN)O' M_AEF_00001 SMILES_CANONICAL 'c1cc(ccc1CCN)O' M_AEF_00001 InChI 'InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2' M_AEF_00001 InChIKey DZGWFCGJZKJUFP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AEF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AER_00001 # _pdbx_chem_comp_model.id M_AER_00001 _pdbx_chem_comp_model.comp_id AER # _pdbx_chem_comp_model_reference.model_id M_AER_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZEMJOQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AER_00001 experiment_temperature 295.0 M_AER_00001 publication_doi '10.1016/0960-894X(95)00178-V' M_AER_00001 r_factor 3.75 M_AER_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AER_00001 C1 C 0 6.098 12.283 10.928 1 M_AER_00001 C2 C 0 6.362 13.660 10.320 2 M_AER_00001 C3 C 0 6.311 14.727 11.375 3 M_AER_00001 O3 O 0 6.568 15.984 10.756 4 M_AER_00001 C4 C 0 7.328 14.424 12.465 5 M_AER_00001 C5 C 0 7.160 13.042 13.060 6 M_AER_00001 C6 C 0 7.114 12.863 14.376 7 M_AER_00001 C7 C 0 7.009 11.540 15.068 8 M_AER_00001 C8 C 0 7.225 10.365 14.119 9 M_AER_00001 C9 C 0 6.491 10.641 12.791 10 M_AER_00001 C10 C 0 7.069 11.886 12.071 11 M_AER_00001 C11 C 0 6.396 9.412 11.873 12 M_AER_00001 C12 C 0 5.941 8.126 12.577 13 M_AER_00001 C13 C 0 6.838 7.849 13.785 14 M_AER_00001 C14 C 0 6.689 9.080 14.716 15 M_AER_00001 C15 C 0 7.202 8.568 16.068 16 M_AER_00001 C16 C 0 6.713 7.143 16.005 17 M_AER_00001 C17 C 0 6.440 6.742 14.768 18 M_AER_00001 C18 C 0 8.299 7.596 13.365 19 M_AER_00001 C19 C 0 8.477 11.614 11.497 20 M_AER_00001 C20 C 0 5.944 5.401 14.410 21 M_AER_00001 C21 C 0 6.187 4.797 13.181 22 M_AER_00001 N22 N 0 5.806 3.553 12.852 23 M_AER_00001 C23 C 0 5.131 2.861 13.773 24 M_AER_00001 C24 C 0 4.828 3.370 15.012 25 M_AER_00001 C25 C 0 5.221 4.650 15.336 26 M_AER_00001 H1 H 0 6.172 11.616 10.197 27 M_AER_00001 H1A H 0 5.156 12.321 11.359 28 M_AER_00001 H2 H 0 7.333 13.621 9.873 29 M_AER_00001 H2A H 0 5.667 13.809 9.604 30 M_AER_00001 H3 H 0 5.396 14.717 11.751 31 M_AER_00001 HO3 H 0 6.372 16.669 11.403 32 M_AER_00001 H4 H 0 8.268 14.505 12.059 33 M_AER_00001 H4A H 0 7.219 15.145 13.146 34 M_AER_00001 H6 H 0 7.123 13.677 14.897 35 M_AER_00001 H7 H 0 6.092 11.475 15.458 36 M_AER_00001 H7A H 0 7.679 11.426 15.837 37 M_AER_00001 H8 H 0 8.232 10.219 13.952 38 M_AER_00001 H9 H 0 5.559 10.885 13.064 39 M_AER_00001 H11 H 0 7.354 9.222 11.426 40 M_AER_00001 H11A H 0 5.751 9.585 11.103 41 M_AER_00001 H12 H 0 6.062 7.368 11.904 42 M_AER_00001 H12A H 0 4.984 8.204 12.844 43 M_AER_00001 H14 H 0 5.719 9.250 14.839 44 M_AER_00001 H15 H 0 8.217 8.529 16.131 45 M_AER_00001 H15A H 0 6.849 9.048 16.896 46 M_AER_00001 H16 H 0 6.578 6.608 16.851 47 M_AER_00001 H18 H 0 8.356 6.704 12.770 48 M_AER_00001 H18A H 0 8.730 8.328 12.789 49 M_AER_00001 H18B H 0 8.928 7.436 14.203 50 M_AER_00001 H19 H 0 8.414 10.980 10.663 51 M_AER_00001 H19A H 0 9.106 11.179 12.109 52 M_AER_00001 H19B H 0 8.951 12.366 11.091 53 M_AER_00001 H21 H 0 6.566 5.240 12.478 54 M_AER_00001 H23 H 0 4.879 1.927 13.483 55 M_AER_00001 H24 H 0 4.265 2.835 15.662 56 M_AER_00001 H25 H 0 4.939 5.070 16.247 57 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AER_00001 C1 H1 SING 1 M_AER_00001 C1 H1A SING 2 M_AER_00001 C2 C1 SING 3 M_AER_00001 C2 H2 SING 4 M_AER_00001 C2 H2A SING 5 M_AER_00001 C3 C2 SING 6 M_AER_00001 C3 H3 SING 7 M_AER_00001 O3 C3 SING 8 M_AER_00001 O3 HO3 SING 9 M_AER_00001 C4 C3 SING 10 M_AER_00001 C4 C5 SING 11 M_AER_00001 C4 H4 SING 12 M_AER_00001 C4 H4A SING 13 M_AER_00001 C5 C10 SING 14 M_AER_00001 C6 C5 DOUB 15 M_AER_00001 C6 C7 SING 16 M_AER_00001 C6 H6 SING 17 M_AER_00001 C7 C8 SING 18 M_AER_00001 C7 H7 SING 19 M_AER_00001 C7 H7A SING 20 M_AER_00001 C8 C14 SING 21 M_AER_00001 C8 C9 SING 22 M_AER_00001 C8 H8 SING 23 M_AER_00001 C9 C11 SING 24 M_AER_00001 C9 H9 SING 25 M_AER_00001 C10 C1 SING 26 M_AER_00001 C10 C9 SING 27 M_AER_00001 C11 C12 SING 28 M_AER_00001 C11 H11 SING 29 M_AER_00001 C11 H11A SING 30 M_AER_00001 C12 H12 SING 31 M_AER_00001 C12 H12A SING 32 M_AER_00001 C13 C12 SING 33 M_AER_00001 C13 C17 SING 34 M_AER_00001 C14 C13 SING 35 M_AER_00001 C14 H14 SING 36 M_AER_00001 C15 C14 SING 37 M_AER_00001 C15 C16 SING 38 M_AER_00001 C15 H15 SING 39 M_AER_00001 C15 H15A SING 40 M_AER_00001 C16 C17 DOUB 41 M_AER_00001 C16 H16 SING 42 M_AER_00001 C17 C20 SING 43 M_AER_00001 C18 C13 SING 44 M_AER_00001 C18 H18 SING 45 M_AER_00001 C18 H18A SING 46 M_AER_00001 C18 H18B SING 47 M_AER_00001 C19 C10 SING 48 M_AER_00001 C19 H19 SING 49 M_AER_00001 C19 H19A SING 50 M_AER_00001 C19 H19B SING 51 M_AER_00001 C20 C25 DOUB 52 M_AER_00001 C20 C21 SING 53 M_AER_00001 C21 N22 DOUB 54 M_AER_00001 C21 H21 SING 55 M_AER_00001 N22 C23 SING 56 M_AER_00001 C23 H23 SING 57 M_AER_00001 C24 C23 DOUB 58 M_AER_00001 C24 H24 SING 59 M_AER_00001 C25 C24 SING 60 M_AER_00001 C25 H25 SING 61 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AER_00001 SMILES 'CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cccnc5)C)O' M_AER_00001 SMILES_CANONICAL 'C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O' M_AER_00001 InChI ;InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 ; M_AER_00001 InChIKey GZOSMCIZMLWJML-VJLLXTKPSA-N # _pdbx_chem_comp_model_audit.model_id M_AER_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AFB_00001 # _pdbx_chem_comp_model.id M_AFB_00001 _pdbx_chem_comp_model.comp_id AFB # _pdbx_chem_comp_model_reference.model_id M_AFB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BREFEL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AFB_00001 experiment_temperature 295.0 M_AFB_00001 publication_doi 10.1002/hlca.19710540839 M_AFB_00001 r_factor 4.7 M_AFB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AFB_00001 OC7 O 0 10.061 -2.588 7.028 1 M_AFB_00001 C7 C 0 10.999 -1.746 6.324 2 M_AFB_00001 C8 C 0 10.692 -1.828 4.841 3 M_AFB_00001 C6 C 0 10.761 -0.290 6.629 4 M_AFB_00001 C5 C 0 9.447 0.001 5.892 5 M_AFB_00001 C9 C 0 9.558 -0.859 4.565 6 M_AFB_00001 C10 C 0 8.287 -1.520 4.198 7 M_AFB_00001 C11 C 0 7.589 -1.340 3.104 8 M_AFB_00001 C12 C 0 6.316 -2.093 2.752 9 M_AFB_00001 C13 C 0 5.030 -1.309 3.009 10 M_AFB_00001 C14 C 0 4.781 -0.142 2.065 11 M_AFB_00001 C15 C 0 4.418 1.157 2.761 12 M_AFB_00001 C16 C 0 3.996 2.229 1.834 13 M_AFB_00001 O16 O 0 5.645 1.507 3.463 14 M_AFB_00001 C1 C 0 5.547 2.127 4.630 15 M_AFB_00001 OC1 O 0 4.525 2.563 5.071 16 M_AFB_00001 C2 C 0 6.839 2.221 5.348 17 M_AFB_00001 C3 C 0 7.943 1.677 4.881 18 M_AFB_00001 C4 C 0 9.231 1.492 5.631 19 M_AFB_00001 OC4 O 0 9.238 2.143 6.901 20 M_AFB_00001 HO7 H 0 9.942 -2.255 7.858 21 M_AFB_00001 HC7 H 0 11.863 -2.335 6.583 22 M_AFB_00001 H81 H 0 10.564 -2.599 4.649 23 M_AFB_00001 H82 H 0 11.562 -1.727 4.308 24 M_AFB_00001 H61 H 0 10.865 -0.037 7.550 25 M_AFB_00001 H62 H 0 11.637 0.132 6.231 26 M_AFB_00001 H5 H 0 8.662 -0.425 6.528 27 M_AFB_00001 H9 H 0 9.848 -0.168 3.836 28 M_AFB_00001 H101 H 0 8.040 -2.269 4.858 29 M_AFB_00001 H111 H 0 7.683 -0.498 2.473 30 M_AFB_00001 H121 H 0 6.365 -2.386 1.802 31 M_AFB_00001 H122 H 0 6.346 -2.913 3.275 32 M_AFB_00001 H131 H 0 5.141 -1.149 3.945 33 M_AFB_00001 H132 H 0 4.274 -1.962 3.044 34 M_AFB_00001 H141 H 0 4.199 -0.439 1.440 35 M_AFB_00001 H142 H 0 5.875 -0.132 1.374 36 M_AFB_00001 H15 H 0 3.615 0.900 3.473 37 M_AFB_00001 H161 H 0 3.653 2.921 2.198 38 M_AFB_00001 H162 H 0 3.352 2.086 1.132 39 M_AFB_00001 H163 H 0 4.651 2.401 1.231 40 M_AFB_00001 H21 H 0 6.760 2.891 6.275 41 M_AFB_00001 H31 H 0 7.965 1.201 3.945 42 M_AFB_00001 HC4 H 0 9.980 1.918 5.044 43 M_AFB_00001 HO4 H 0 8.436 2.218 6.869 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AFB_00001 OC7 C7 SING 1 M_AFB_00001 OC7 HO7 SING 2 M_AFB_00001 C7 C8 SING 3 M_AFB_00001 C7 C6 SING 4 M_AFB_00001 C7 HC7 SING 5 M_AFB_00001 C8 C9 SING 6 M_AFB_00001 C8 H81 SING 7 M_AFB_00001 C8 H82 SING 8 M_AFB_00001 C6 C5 SING 9 M_AFB_00001 C6 H61 SING 10 M_AFB_00001 C6 H62 SING 11 M_AFB_00001 C5 C9 SING 12 M_AFB_00001 C5 C4 SING 13 M_AFB_00001 C5 H5 SING 14 M_AFB_00001 C9 C10 SING 15 M_AFB_00001 C9 H9 SING 16 M_AFB_00001 C10 C11 DOUB 17 M_AFB_00001 C10 H101 SING 18 M_AFB_00001 C11 C12 SING 19 M_AFB_00001 C11 H111 SING 20 M_AFB_00001 C12 C13 SING 21 M_AFB_00001 C12 H121 SING 22 M_AFB_00001 C12 H122 SING 23 M_AFB_00001 C13 C14 SING 24 M_AFB_00001 C13 H131 SING 25 M_AFB_00001 C13 H132 SING 26 M_AFB_00001 C14 C15 SING 27 M_AFB_00001 C14 H141 SING 28 M_AFB_00001 C14 H142 SING 29 M_AFB_00001 C15 C16 SING 30 M_AFB_00001 C15 O16 SING 31 M_AFB_00001 C15 H15 SING 32 M_AFB_00001 C16 H161 SING 33 M_AFB_00001 C16 H162 SING 34 M_AFB_00001 C16 H163 SING 35 M_AFB_00001 O16 C1 SING 36 M_AFB_00001 C1 OC1 DOUB 37 M_AFB_00001 C1 C2 SING 38 M_AFB_00001 C2 C3 DOUB 39 M_AFB_00001 C2 H21 SING 40 M_AFB_00001 C3 C4 SING 41 M_AFB_00001 C3 H31 SING 42 M_AFB_00001 C4 OC4 SING 43 M_AFB_00001 C4 HC4 SING 44 M_AFB_00001 OC4 HO4 SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AFB_00001 SMILES 'CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O' M_AFB_00001 SMILES_CANONICAL 'C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O' M_AFB_00001 InChI ;InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 ; M_AFB_00001 InChIKey KQNZDYYTLMIZCT-KQPMLPITSA-N # _pdbx_chem_comp_model_audit.model_id M_AFB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AFF_00001 # _pdbx_chem_comp_model.id M_AFF_00001 _pdbx_chem_comp_model.comp_id AFF # _pdbx_chem_comp_model_reference.model_id M_AFF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACAFLR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AFF_00001 experiment_temperature 295.0 M_AFF_00001 publication_doi None M_AFF_00001 r_factor 3.8 M_AFF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AFF_00001 C1 C 0 14.683 -1.154 0.533 1 M_AFF_00001 C2 C 0 14.688 -0.199 1.543 2 M_AFF_00001 N2 N 0 13.470 0.220 2.145 3 M_AFF_00001 C3 C 0 15.874 0.389 1.960 4 M_AFF_00001 C4 C 0 17.080 0.031 1.377 5 M_AFF_00001 C5 C 0 19.561 -1.206 -0.383 6 M_AFF_00001 C6 C 0 20.388 -1.911 -1.262 7 M_AFF_00001 C7 C 0 19.870 -2.841 -2.126 8 M_AFF_00001 C8 C 0 18.516 -3.117 -2.162 9 M_AFF_00001 C9 C 0 16.174 -2.524 -1.134 10 M_AFF_00001 C10 C 0 15.906 -1.513 -0.050 11 M_AFF_00001 C11 C 0 17.090 -0.923 0.379 12 M_AFF_00001 C12 C 0 18.193 -1.484 -0.417 13 M_AFF_00001 C13 C 0 17.671 -2.416 -1.305 14 M_AFF_00001 C40 C 0 12.474 -0.597 2.535 15 M_AFF_00001 O40 O 0 12.517 -1.811 2.402 16 M_AFF_00001 C31 C 0 11.297 0.081 3.172 17 M_AFF_00001 H1 H 0 13.759 -1.612 0.216 18 M_AFF_00001 HN2 H 0 13.379 1.095 2.333 19 M_AFF_00001 H3 H 0 15.859 1.132 2.745 20 M_AFF_00001 H4 H 0 18.001 0.485 1.711 21 M_AFF_00001 H5 H 0 19.960 -0.484 0.315 22 M_AFF_00001 H6 H 0 21.451 -1.718 -1.252 23 M_AFF_00001 H7 H 0 20.538 -3.346 -2.808 24 M_AFF_00001 H8 H 0 18.118 -3.883 -2.812 25 M_AFF_00001 HD H 0 15.656 -2.273 -2.047 26 M_AFF_00001 HU H 0 15.883 -3.515 -0.815 27 M_AFF_00001 H33 H 0 11.468 1.147 3.180 28 M_AFF_00001 H31 H 0 11.183 -0.273 4.186 29 M_AFF_00001 H32 H 0 10.400 -0.138 2.612 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AFF_00001 C1 C2 SING 1 M_AFF_00001 C1 C10 DOUB 2 M_AFF_00001 C1 H1 SING 3 M_AFF_00001 C2 N2 SING 4 M_AFF_00001 C2 C3 DOUB 5 M_AFF_00001 N2 C40 SING 6 M_AFF_00001 N2 HN2 SING 7 M_AFF_00001 C3 C4 SING 8 M_AFF_00001 C3 H3 SING 9 M_AFF_00001 C4 C11 DOUB 10 M_AFF_00001 C4 H4 SING 11 M_AFF_00001 C5 C6 SING 12 M_AFF_00001 C5 C12 DOUB 13 M_AFF_00001 C5 H5 SING 14 M_AFF_00001 C6 C7 DOUB 15 M_AFF_00001 C6 H6 SING 16 M_AFF_00001 C7 C8 SING 17 M_AFF_00001 C7 H7 SING 18 M_AFF_00001 C8 C13 DOUB 19 M_AFF_00001 C8 H8 SING 20 M_AFF_00001 C9 C10 SING 21 M_AFF_00001 C9 C13 SING 22 M_AFF_00001 C9 HD SING 23 M_AFF_00001 C9 HU SING 24 M_AFF_00001 C10 C11 SING 25 M_AFF_00001 C11 C12 SING 26 M_AFF_00001 C12 C13 SING 27 M_AFF_00001 C40 O40 DOUB 28 M_AFF_00001 C40 C31 SING 29 M_AFF_00001 C31 H33 SING 30 M_AFF_00001 C31 H31 SING 31 M_AFF_00001 C31 H32 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AFF_00001 SMILES 'CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3' M_AFF_00001 SMILES_CANONICAL 'CC(=O)Nc1ccc-2c(c1)Cc3c2cccc3' M_AFF_00001 InChI ;InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) ; M_AFF_00001 InChIKey CZIHNRWJTSTCEX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AFF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AFT_00001 # _pdbx_chem_comp_model.id M_AFT_00001 _pdbx_chem_comp_model.comp_id AFT # _pdbx_chem_comp_model_reference.model_id M_AFT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AFLATC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AFT_00001 experiment_temperature 295.0 M_AFT_00001 publication_doi 10.1107/S0567740870005228 M_AFT_00001 r_factor 5.4 M_AFT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AFT_00001 C8A C 0 -6.025 3.320 19.276 1 M_AFT_00001 C9B C 0 -5.653 3.041 16.006 2 M_AFT_00001 O7 O 0 -7.277 2.939 18.887 3 M_AFT_00001 C6A C 0 -7.403 3.237 17.510 4 M_AFT_00001 O6A O 0 -7.535 2.019 16.795 5 M_AFT_00001 C5A C 0 -6.456 1.920 15.944 6 M_AFT_00001 C5B C 0 -6.242 0.800 15.131 7 M_AFT_00001 C4B C 0 -5.143 0.857 14.336 8 M_AFT_00001 O4 O 0 -4.777 -0.145 13.495 9 M_AFT_00001 CM C 0 -5.536 -1.389 13.486 10 M_AFT_00001 C4A C 0 -4.276 1.979 14.299 11 M_AFT_00001 C10 C 0 -4.551 3.043 15.163 12 M_AFT_00001 O10 O 0 -3.786 4.180 15.210 13 M_AFT_00001 C11 C 0 -2.653 4.366 14.384 14 M_AFT_00001 O11 O 0 -2.084 5.400 14.488 15 M_AFT_00001 C12 C 0 -2.355 3.245 13.505 16 M_AFT_00001 C3A C 0 -3.132 2.118 13.463 17 M_AFT_00001 C3 C 0 -2.585 1.132 12.460 18 M_AFT_00001 C2A C 0 -1.360 1.834 11.851 19 M_AFT_00001 C9A C 0 -6.137 3.950 17.072 20 M_AFT_00001 C1 C 0 -1.214 3.178 12.611 21 M_AFT_00001 C9 C 0 -5.318 3.927 18.335 22 M_AFT_00001 O1 O 0 -0.334 3.964 12.433 23 M_AFT_00001 H8A1 H 0 -6.105 3.304 20.046 24 M_AFT_00001 H91C H 0 -4.454 4.687 18.451 25 M_AFT_00001 H9A H 0 -6.394 4.462 16.458 26 M_AFT_00001 H6A H 0 -8.371 3.706 17.219 27 M_AFT_00001 H5B H 0 -6.641 0.056 15.225 28 M_AFT_00001 HM1C H 0 -5.636 -1.721 14.246 29 M_AFT_00001 HM2C H 0 -6.215 -1.351 12.542 30 M_AFT_00001 HM3C H 0 -5.008 -1.777 12.724 31 M_AFT_00001 H31C H 0 -3.185 0.997 11.636 32 M_AFT_00001 H32C H 0 -2.298 0.048 12.506 33 M_AFT_00001 H2A1 H 0 -0.770 1.214 11.745 34 M_AFT_00001 H2A2 H 0 -1.497 1.954 10.839 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AFT_00001 C8A O7 SING 1 M_AFT_00001 C8A C9 DOUB 2 M_AFT_00001 C9B C5A SING 3 M_AFT_00001 C9B C10 DOUB 4 M_AFT_00001 C9B C9A SING 5 M_AFT_00001 O7 C6A SING 6 M_AFT_00001 C6A O6A SING 7 M_AFT_00001 C6A C9A SING 8 M_AFT_00001 O6A C5A SING 9 M_AFT_00001 C5A C5B DOUB 10 M_AFT_00001 C5B C4B SING 11 M_AFT_00001 C4B O4 SING 12 M_AFT_00001 C4B C4A DOUB 13 M_AFT_00001 O4 CM SING 14 M_AFT_00001 C4A C10 SING 15 M_AFT_00001 C4A C3A SING 16 M_AFT_00001 C10 O10 SING 17 M_AFT_00001 O10 C11 SING 18 M_AFT_00001 C11 O11 DOUB 19 M_AFT_00001 C11 C12 SING 20 M_AFT_00001 C12 C3A DOUB 21 M_AFT_00001 C12 C1 SING 22 M_AFT_00001 C3A C3 SING 23 M_AFT_00001 C3 C2A SING 24 M_AFT_00001 C2A C1 SING 25 M_AFT_00001 C1 O1 DOUB 26 M_AFT_00001 C9A C9 SING 27 M_AFT_00001 C8A H8A1 SING 28 M_AFT_00001 C9 H91C SING 29 M_AFT_00001 C9A H9A SING 30 M_AFT_00001 C6A H6A SING 31 M_AFT_00001 C5B H5B SING 32 M_AFT_00001 CM HM1C SING 33 M_AFT_00001 CM HM2C SING 34 M_AFT_00001 CM HM3C SING 35 M_AFT_00001 C3 H31C SING 36 M_AFT_00001 C3 H32C SING 37 M_AFT_00001 C2A H2A1 SING 38 M_AFT_00001 C2A H2A2 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AFT_00001 SMILES 'COc1cc2c(c3c1c4c(c(=O)o3)C(=O)CC4)C5C=COC5O2' M_AFT_00001 SMILES_CANONICAL 'COc1cc2c(c3c1c4c(c(=O)o3)C(=O)CC4)[C@@H]5C=CO[C@@H]5O2' M_AFT_00001 InChI ;InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 ; M_AFT_00001 InChIKey OQIQSTLJSLGHID-WNWIJWBNSA-N # _pdbx_chem_comp_model_audit.model_id M_AFT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AF_00001 # _pdbx_chem_comp_model.id M_AF_00001 _pdbx_chem_comp_model.comp_id AF # _pdbx_chem_comp_model_reference.model_id M_AF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MATHIY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AF_00001 experiment_temperature 295.0 M_AF_00001 publication_doi 10.1107/S0108270100005035 M_AF_00001 r_factor 4.3 M_AF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AF_00001 N N 0 5.565 2.425 0.543 1 M_AF_00001 C2 C 0 6.597 1.753 1.148 2 M_AF_00001 C3 C 0 7.098 2.205 2.373 3 M_AF_00001 C4 C 0 8.172 1.604 2.970 4 M_AF_00001 C4A C 0 8.767 0.521 2.372 5 M_AF_00001 C4B C 0 9.897 -0.293 2.761 6 M_AF_00001 C5 C 0 10.751 -0.219 3.846 7 M_AF_00001 C6 C 0 11.744 -1.141 3.993 8 M_AF_00001 C7 C 0 11.894 -2.152 3.083 9 M_AF_00001 C8 C 0 11.050 -2.227 1.980 10 M_AF_00001 C8A C 0 10.066 -1.301 1.820 11 M_AF_00001 C9 C 0 9.046 -1.144 0.713 12 M_AF_00001 C9A C 0 8.257 0.048 1.147 13 M_AF_00001 C1 C 0 7.192 0.657 0.549 14 M_AF_00001 HN1 H 0 5.043 3.005 1.130 15 M_AF_00001 HN2 H 0 5.132 1.977 -0.056 16 M_AF_00001 H3 H 0 6.693 2.931 2.790 17 M_AF_00001 H4 H 0 8.497 1.926 3.780 18 M_AF_00001 H5 H 0 10.647 0.459 4.475 19 M_AF_00001 H6 H 0 12.325 -1.082 4.716 20 M_AF_00001 H7 H 0 12.561 -2.790 3.202 21 M_AF_00001 H8 H 0 11.158 -2.907 1.354 22 M_AF_00001 H91 H 0 8.481 -1.930 0.642 23 M_AF_00001 H92 H 0 9.477 -0.986 -0.142 24 M_AF_00001 H1 H 0 6.867 0.335 -0.259 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AF_00001 N C2 SING 1 M_AF_00001 N HN1 SING 2 M_AF_00001 N HN2 SING 3 M_AF_00001 C2 C3 DOUB 4 M_AF_00001 C2 C1 SING 5 M_AF_00001 C3 C4 SING 6 M_AF_00001 C3 H3 SING 7 M_AF_00001 C4 C4A DOUB 8 M_AF_00001 C4 H4 SING 9 M_AF_00001 C4A C4B SING 10 M_AF_00001 C4A C9A SING 11 M_AF_00001 C4B C5 DOUB 12 M_AF_00001 C4B C8A SING 13 M_AF_00001 C5 C6 SING 14 M_AF_00001 C5 H5 SING 15 M_AF_00001 C6 C7 DOUB 16 M_AF_00001 C6 H6 SING 17 M_AF_00001 C7 C8 SING 18 M_AF_00001 C7 H7 SING 19 M_AF_00001 C8 C8A DOUB 20 M_AF_00001 C8 H8 SING 21 M_AF_00001 C8A C9 SING 22 M_AF_00001 C9 C9A SING 23 M_AF_00001 C9 H91 SING 24 M_AF_00001 C9 H92 SING 25 M_AF_00001 C9A C1 DOUB 26 M_AF_00001 C1 H1 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AF_00001 SMILES 'c1ccc-2c(c1)Cc3c2ccc(c3)N' M_AF_00001 SMILES_CANONICAL 'c1ccc-2c(c1)Cc3c2ccc(c3)N' M_AF_00001 InChI 'InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2' M_AF_00001 InChIKey CFRFHWQYWJMEJN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AHU_00001 # _pdbx_chem_comp_model.id M_AHU_00001 _pdbx_chem_comp_model.comp_id AHU # _pdbx_chem_comp_model_reference.model_id M_AHU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YONPIA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AHU_00001 experiment_temperature 295.0 M_AHU_00001 publication_doi 10.1021/jm00005a010 M_AHU_00001 r_factor 3.11 M_AHU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AHU_00001 "C4'" C 0 1.367 4.566 4.353 1 M_AHU_00001 "C7'" C 0 0.910 3.428 5.221 2 M_AHU_00001 "O7'" O 0 1.829 3.211 6.267 3 M_AHU_00001 "O5'" O 0 2.608 4.133 3.749 4 M_AHU_00001 "C6'" C 0 3.181 5.183 2.950 5 M_AHU_00001 "C1'" C 0 2.313 5.686 1.835 6 M_AHU_00001 "C2'" C 0 0.907 6.017 2.371 7 M_AHU_00001 "C3'" C 0 0.390 4.858 3.236 8 M_AHU_00001 "O3'" O 0 -0.898 5.258 3.747 9 M_AHU_00001 N1 N 0 2.224 4.756 0.685 10 M_AHU_00001 C6 C 0 2.282 3.379 0.808 11 M_AHU_00001 C2 C 0 2.013 5.324 -0.575 12 M_AHU_00001 O2 O 0 1.849 6.538 -0.720 13 M_AHU_00001 N3 N 0 2.019 4.450 -1.613 14 M_AHU_00001 C4 C 0 2.070 3.061 -1.578 15 M_AHU_00001 O4 O 0 2.016 2.411 -2.603 16 M_AHU_00001 C5 C 0 2.180 2.543 -0.235 17 M_AHU_00001 I I 0 2.164 0.477 -0.004 18 M_AHU_00001 "H4'" H 0 1.503 5.345 4.897 19 M_AHU_00001 "H7'1" H 0 0.041 3.612 5.586 20 M_AHU_00001 "H7'2" H 0 0.849 2.641 4.675 21 M_AHU_00001 "HO'7" H 0 1.737 2.426 6.578 22 M_AHU_00001 "H6'1" H 0 4.006 4.863 2.578 23 M_AHU_00001 "H6'2" H 0 3.392 5.919 3.529 24 M_AHU_00001 "H1'" H 0 2.712 6.495 1.509 25 M_AHU_00001 "H2'1" H 0 0.317 6.175 1.632 26 M_AHU_00001 "H2'2" H 0 0.940 6.812 2.906 27 M_AHU_00001 "H3'" H 0 0.298 4.078 2.686 28 M_AHU_00001 "HO'3" H 0 -1.531 4.432 3.813 29 M_AHU_00001 H6 H 0 2.418 2.994 1.677 30 M_AHU_00001 HN3 H 0 1.924 4.814 -2.431 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AHU_00001 "C4'" "C7'" SING 1 M_AHU_00001 "C4'" "O5'" SING 2 M_AHU_00001 "C4'" "C3'" SING 3 M_AHU_00001 "C4'" "H4'" SING 4 M_AHU_00001 "C7'" "O7'" SING 5 M_AHU_00001 "C7'" "H7'1" SING 6 M_AHU_00001 "C7'" "H7'2" SING 7 M_AHU_00001 "O7'" "HO'7" SING 8 M_AHU_00001 "O5'" "C6'" SING 9 M_AHU_00001 "C6'" "C1'" SING 10 M_AHU_00001 "C6'" "H6'1" SING 11 M_AHU_00001 "C6'" "H6'2" SING 12 M_AHU_00001 "C1'" "C2'" SING 13 M_AHU_00001 "C1'" N1 SING 14 M_AHU_00001 "C1'" "H1'" SING 15 M_AHU_00001 "C2'" "C3'" SING 16 M_AHU_00001 "C2'" "H2'1" SING 17 M_AHU_00001 "C2'" "H2'2" SING 18 M_AHU_00001 "C3'" "O3'" SING 19 M_AHU_00001 "C3'" "H3'" SING 20 M_AHU_00001 "O3'" "HO'3" SING 21 M_AHU_00001 N1 C6 SING 22 M_AHU_00001 N1 C2 SING 23 M_AHU_00001 C6 C5 DOUB 24 M_AHU_00001 C6 H6 SING 25 M_AHU_00001 C2 O2 DOUB 26 M_AHU_00001 C2 N3 SING 27 M_AHU_00001 N3 C4 SING 28 M_AHU_00001 N3 HN3 SING 29 M_AHU_00001 C4 O4 DOUB 30 M_AHU_00001 C4 C5 SING 31 M_AHU_00001 C5 I SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AHU_00001 SMILES 'c1c(c(=O)[nH]c(=O)n1C2CC(C(OC2)CO)O)I' M_AHU_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](OC2)CO)O)I' M_AHU_00001 InChI ;InChI=1S/C10H13IN2O5/c11-6-2-13(10(17)12-9(6)16)5-1-7(15)8(3-14)18-4-5/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1 ; M_AHU_00001 InChIKey PJDQVZSBWDEYOF-APQOSEDMSA-N # _pdbx_chem_comp_model_audit.model_id M_AHU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AIN_00001 # _pdbx_chem_comp_model.id M_AIN_00001 _pdbx_chem_comp_model.comp_id AIN # _pdbx_chem_comp_model_reference.model_id M_AIN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACSALA21 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AIN_00001 experiment_temperature 90.0 M_AIN_00001 publication_doi 10.1021/cg300269n M_AIN_00001 r_factor 3.31 M_AIN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AIN_00001 O1 O 0 0.875 4.205 5.001 1 M_AIN_00001 C7 C 0 0.388 4.880 6.019 2 M_AIN_00001 O2 O 0 -0.585 4.496 6.673 3 M_AIN_00001 C3 C 0 1.071 6.160 6.351 4 M_AIN_00001 C4 C 0 0.529 6.910 7.406 5 M_AIN_00001 C5 C 0 1.091 8.122 7.791 6 M_AIN_00001 C6 C 0 2.205 8.613 7.111 7 M_AIN_00001 C1 C 0 2.758 7.889 6.055 8 M_AIN_00001 C2 C 0 2.200 6.670 5.687 9 M_AIN_00001 O3 O 0 2.776 6.019 4.599 10 M_AIN_00001 C8 C 0 3.630 4.994 4.893 11 M_AIN_00001 O4 O 0 3.928 4.706 6.026 12 M_AIN_00001 C9 C 0 4.119 4.321 3.653 13 M_AIN_00001 HO1 H 0 0.243 3.430 4.826 14 M_AIN_00001 H4 H 0 -0.357 6.565 7.923 15 M_AIN_00001 H5 H 0 0.635 8.677 8.602 16 M_AIN_00001 H6 H 0 2.619 9.582 7.358 17 M_AIN_00001 H1 H 0 3.648 8.198 5.520 18 M_AIN_00001 H91 H 0 4.707 4.990 3.079 19 M_AIN_00001 H92 H 0 4.760 3.528 3.938 20 M_AIN_00001 H93 H 0 3.280 3.962 3.117 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AIN_00001 O1 C7 SING 1 M_AIN_00001 O1 HO1 SING 2 M_AIN_00001 C7 O2 DOUB 3 M_AIN_00001 C7 C3 SING 4 M_AIN_00001 C3 C4 SING 5 M_AIN_00001 C3 C2 DOUB 6 M_AIN_00001 C4 C5 DOUB 7 M_AIN_00001 C4 H4 SING 8 M_AIN_00001 C5 C6 SING 9 M_AIN_00001 C5 H5 SING 10 M_AIN_00001 C6 C1 DOUB 11 M_AIN_00001 C6 H6 SING 12 M_AIN_00001 C1 C2 SING 13 M_AIN_00001 C1 H1 SING 14 M_AIN_00001 C2 O3 SING 15 M_AIN_00001 O3 C8 SING 16 M_AIN_00001 C8 O4 DOUB 17 M_AIN_00001 C8 C9 SING 18 M_AIN_00001 C9 H91 SING 19 M_AIN_00001 C9 H92 SING 20 M_AIN_00001 C9 H93 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AIN_00001 SMILES 'CC(=O)Oc1ccccc1C(=O)O' M_AIN_00001 SMILES_CANONICAL 'CC(=O)Oc1ccccc1C(=O)O' M_AIN_00001 InChI 'InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)' M_AIN_00001 InChIKey BSYNRYMUTXBXSQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AIN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AKG_00001 # _pdbx_chem_comp_model.id M_AKG_00001 _pdbx_chem_comp_model.comp_id AKG # _pdbx_chem_comp_model_reference.model_id M_AKG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RIZWUS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AKG_00001 experiment_temperature 295.0 M_AKG_00001 publication_doi 10.1021/ja9623121 M_AKG_00001 r_factor 4.96 M_AKG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AKG_00001 C1 C 0 3.614 -0.995 2.626 1 M_AKG_00001 O1 O 0 2.416 -0.893 2.812 2 M_AKG_00001 O2 O 0 4.181 -1.036 1.465 3 M_AKG_00001 C2 C 0 4.567 -1.107 3.818 4 M_AKG_00001 O5 O 0 5.710 -1.438 3.654 5 M_AKG_00001 C3 C 0 3.967 -0.840 5.162 6 M_AKG_00001 C4 C 0 4.997 -0.811 6.288 7 M_AKG_00001 C5 C 0 5.880 0.397 6.222 8 M_AKG_00001 O3 O 0 5.717 1.289 5.425 9 M_AKG_00001 O4 O 0 6.819 0.419 7.130 10 M_AKG_00001 HO2 H 0 3.317 -0.841 0.566 11 M_AKG_00001 H31 H 0 3.519 0.009 5.140 12 M_AKG_00001 H32 H 0 3.312 -1.518 5.345 13 M_AKG_00001 H41 H 0 4.557 -0.829 7.140 14 M_AKG_00001 H42 H 0 5.542 -1.599 6.219 15 M_AKG_00001 HO4 H 0 7.377 1.258 7.096 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AKG_00001 C1 O1 DOUB 1 M_AKG_00001 C1 O2 SING 2 M_AKG_00001 C1 C2 SING 3 M_AKG_00001 O2 HO2 SING 4 M_AKG_00001 C2 O5 DOUB 5 M_AKG_00001 C2 C3 SING 6 M_AKG_00001 C3 C4 SING 7 M_AKG_00001 C3 H31 SING 8 M_AKG_00001 C3 H32 SING 9 M_AKG_00001 C4 C5 SING 10 M_AKG_00001 C4 H41 SING 11 M_AKG_00001 C4 H42 SING 12 M_AKG_00001 C5 O3 DOUB 13 M_AKG_00001 C5 O4 SING 14 M_AKG_00001 O4 HO4 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AKG_00001 SMILES 'C(CC(=O)O)C(=O)C(=O)O' M_AKG_00001 SMILES_CANONICAL 'C(CC(=O)O)C(=O)C(=O)O' M_AKG_00001 InChI 'InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)' M_AKG_00001 InChIKey KPGXRSRHYNQIFN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AKG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AKN_00001 # _pdbx_chem_comp_model.id M_AKN_00001 _pdbx_chem_comp_model.comp_id AKN # _pdbx_chem_comp_model_reference.model_id M_AKN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GABFOE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AKN_00001 experiment_temperature 123.0 M_AKN_00001 publication_doi '10.1016/S0040-4020(99)00983-7' M_AKN_00001 r_factor 6.06 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AKN_00001 C1 C 0 -4.773 0.046 21.483 1 M_AKN_00001 C3 C 0 -4.989 1.257 22.329 2 M_AKN_00001 C4 C 0 -4.535 0.970 23.746 3 M_AKN_00001 C5 C 0 -5.354 -0.173 24.272 4 M_AKN_00001 C7 C 0 -5.358 -1.384 23.326 5 M_AKN_00001 C9 C 0 -6.486 -2.312 23.645 6 M_AKN_00001 O6 O 0 -4.835 -0.575 25.547 7 M_AKN_00001 O2 O 0 -3.404 -0.293 21.489 8 M_AKN_00001 O8 O 0 -5.569 -1.022 21.948 9 M_AKN_00001 N10 N 0 -6.518 -3.604 22.938 10 M_AKN_00001 C11 C 0 -0.469 -1.155 18.535 11 M_AKN_00001 N12 N 0 0.083 -1.288 17.177 12 M_AKN_00001 C13 C 0 -1.579 -2.149 18.786 13 M_AKN_00001 C14 C 0 -2.234 -1.957 20.135 14 M_AKN_00001 N15 N 0 -3.283 -2.981 20.324 15 M_AKN_00001 C16 C 0 -2.750 -0.534 20.226 16 M_AKN_00001 C17 C 0 -1.604 0.454 20.070 17 M_AKN_00001 O18 O 0 -2.096 1.798 20.158 18 M_AKN_00001 C19 C 0 -0.964 0.262 18.706 19 M_AKN_00001 O20 O 0 0.188 1.127 18.526 20 M_AKN_00001 C21 C 0 -0.122 2.380 17.905 21 M_AKN_00001 C22 C 0 -0.107 2.310 16.367 22 M_AKN_00001 O23 O 0 -0.992 1.275 15.885 23 M_AKN_00001 C24 C 0 1.292 2.068 15.832 24 M_AKN_00001 N25 N 0 1.240 2.156 14.365 25 M_AKN_00001 C26 C 0 2.202 3.148 16.388 26 M_AKN_00001 O27 O 0 3.544 2.924 15.920 27 M_AKN_00001 C28 C 0 2.164 3.101 17.911 28 M_AKN_00001 O29 O 0 0.819 3.316 18.351 29 M_AKN_00001 C30 C 0 3.007 4.157 18.570 30 M_AKN_00001 O31 O 0 2.577 5.457 18.153 31 M_AKN_00001 O32 O 0 -4.339 2.406 21.750 32 M_AKN_00001 O33 O 0 -4.740 2.119 24.586 33 M_AKN_00001 N37 N 0 4.474 -0.911 13.394 34 M_AKN_00001 C35 C 0 1.109 -2.099 16.867 35 M_AKN_00001 O36 O 0 1.708 -2.809 17.698 36 M_AKN_00001 C37 C 0 1.495 -2.156 15.391 37 M_AKN_00001 C38 C 0 2.836 -1.591 15.134 38 M_AKN_00001 C39 C 0 3.281 -1.766 13.687 39 M_AKN_00001 O40 O 0 0.509 -1.439 14.646 40 M_AKN_00001 H1 H 0 -5.023 0.252 20.569 41 M_AKN_00001 H2 H 0 -5.939 1.441 22.379 42 M_AKN_00001 H3 H 0 -3.596 0.747 23.713 43 M_AKN_00001 H4 H 0 -6.258 0.115 24.396 44 M_AKN_00001 H5 H 0 -4.535 -1.856 23.409 45 M_AKN_00001 H6 H 0 -7.302 -1.845 23.426 46 M_AKN_00001 H7 H 0 -6.473 -2.496 24.565 47 M_AKN_00001 H8 H 0 -5.724 -0.922 26.062 48 M_AKN_00001 H9 H 0 -5.940 -4.240 23.450 49 M_AKN_00001 H10 H 0 -6.177 -3.618 21.891 50 M_AKN_00001 H12 H 0 0.243 -1.300 19.188 51 M_AKN_00001 H13 H 0 -0.558 -1.213 16.204 52 M_AKN_00001 H14 H 0 -1.219 -3.032 18.718 53 M_AKN_00001 H15 H 0 -2.232 -2.035 18.097 54 M_AKN_00001 H16 H 0 -1.584 -2.091 20.830 55 M_AKN_00001 H17 H 0 -4.033 -3.019 19.703 56 M_AKN_00001 H18 H 0 -3.366 -3.020 21.516 57 M_AKN_00001 H20 H 0 -3.396 -0.381 19.531 58 M_AKN_00001 H21 H 0 -0.963 0.306 20.747 59 M_AKN_00001 H22 H 0 -2.875 1.762 20.986 60 M_AKN_00001 H23 H 0 -1.608 0.441 18.029 61 M_AKN_00001 H24 H 0 -0.988 2.658 18.192 62 M_AKN_00001 H25 H 0 -0.414 3.136 16.033 63 M_AKN_00001 H26 H 0 -2.170 1.778 15.976 64 M_AKN_00001 H27 H 0 1.602 1.203 16.107 65 M_AKN_00001 H28 H 0 2.138 2.092 13.874 66 M_AKN_00001 H29 H 0 0.595 1.500 14.004 67 M_AKN_00001 H31 H 0 1.913 4.014 16.086 68 M_AKN_00001 H32 H 0 4.116 4.184 15.914 69 M_AKN_00001 H33 H 0 2.436 2.230 18.192 70 M_AKN_00001 H34 H 0 3.945 4.036 18.333 71 M_AKN_00001 H35 H 0 2.964 4.081 19.534 72 M_AKN_00001 H36 H 0 3.340 6.255 18.464 73 M_AKN_00001 H37 H 0 -3.596 2.359 22.433 74 M_AKN_00001 H38 H 0 -3.931 2.968 24.470 75 M_AKN_00001 H39 H 0 5.079 -1.479 12.312 76 M_AKN_00001 H40 H 0 4.190 0.024 13.184 77 M_AKN_00001 H42 H 0 1.509 -3.060 15.092 78 M_AKN_00001 H43 H 0 3.467 -2.001 15.710 79 M_AKN_00001 H44 H 0 2.813 -0.650 15.320 80 M_AKN_00001 H45 H 0 3.473 -2.711 13.545 81 M_AKN_00001 H46 H 0 2.552 -1.542 13.105 82 M_AKN_00001 H47 H 0 0.317 -1.793 13.560 83 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AKN_00001 O6 C5 SING 1 M_AKN_00001 C9 C7 SING 2 M_AKN_00001 C9 N10 SING 3 M_AKN_00001 C5 C7 SING 4 M_AKN_00001 C5 C4 SING 5 M_AKN_00001 O33 C4 SING 6 M_AKN_00001 C7 O8 SING 7 M_AKN_00001 N15 C14 SING 8 M_AKN_00001 C4 C3 SING 9 M_AKN_00001 C14 C13 SING 10 M_AKN_00001 C14 C16 SING 11 M_AKN_00001 O8 C1 SING 12 M_AKN_00001 O2 C1 SING 13 M_AKN_00001 O2 C16 SING 14 M_AKN_00001 C3 C1 SING 15 M_AKN_00001 C3 O32 SING 16 M_AKN_00001 C13 C11 SING 17 M_AKN_00001 C16 C17 SING 18 M_AKN_00001 O36 C35 DOUB 19 M_AKN_00001 C11 N12 SING 20 M_AKN_00001 C11 C19 SING 21 M_AKN_00001 C35 N12 SING 22 M_AKN_00001 C35 C37 SING 23 M_AKN_00001 C17 C19 SING 24 M_AKN_00001 C17 O18 SING 25 M_AKN_00001 C37 O40 SING 26 M_AKN_00001 C37 C38 SING 27 M_AKN_00001 C19 O20 SING 28 M_AKN_00001 C38 C39 SING 29 M_AKN_00001 C39 N37 SING 30 M_AKN_00001 O20 C21 SING 31 M_AKN_00001 O23 C22 SING 32 M_AKN_00001 C21 C22 SING 33 M_AKN_00001 C21 O29 SING 34 M_AKN_00001 C22 C24 SING 35 M_AKN_00001 O29 C28 SING 36 M_AKN_00001 C24 N25 SING 37 M_AKN_00001 C24 C26 SING 38 M_AKN_00001 C28 C26 SING 39 M_AKN_00001 C28 C30 SING 40 M_AKN_00001 C26 O27 SING 41 M_AKN_00001 C30 O31 SING 42 M_AKN_00001 C1 H1 SING 43 M_AKN_00001 C3 H2 SING 44 M_AKN_00001 C4 H3 SING 45 M_AKN_00001 C5 H4 SING 46 M_AKN_00001 C7 H5 SING 47 M_AKN_00001 C9 H6 SING 48 M_AKN_00001 C9 H7 SING 49 M_AKN_00001 O6 H8 SING 50 M_AKN_00001 N10 H9 SING 51 M_AKN_00001 N10 H10 SING 52 M_AKN_00001 C11 H12 SING 53 M_AKN_00001 N12 H13 SING 54 M_AKN_00001 C13 H14 SING 55 M_AKN_00001 C13 H15 SING 56 M_AKN_00001 C14 H16 SING 57 M_AKN_00001 N15 H17 SING 58 M_AKN_00001 N15 H18 SING 59 M_AKN_00001 C16 H20 SING 60 M_AKN_00001 C17 H21 SING 61 M_AKN_00001 O18 H22 SING 62 M_AKN_00001 C19 H23 SING 63 M_AKN_00001 C21 H24 SING 64 M_AKN_00001 C22 H25 SING 65 M_AKN_00001 O23 H26 SING 66 M_AKN_00001 C24 H27 SING 67 M_AKN_00001 N25 H28 SING 68 M_AKN_00001 N25 H29 SING 69 M_AKN_00001 C26 H31 SING 70 M_AKN_00001 O27 H32 SING 71 M_AKN_00001 C28 H33 SING 72 M_AKN_00001 C30 H34 SING 73 M_AKN_00001 C30 H35 SING 74 M_AKN_00001 O31 H36 SING 75 M_AKN_00001 O32 H37 SING 76 M_AKN_00001 O33 H38 SING 77 M_AKN_00001 N37 H39 SING 78 M_AKN_00001 N37 H40 SING 79 M_AKN_00001 C37 H42 SING 80 M_AKN_00001 C38 H43 SING 81 M_AKN_00001 C38 H44 SING 82 M_AKN_00001 C39 H45 SING 83 M_AKN_00001 C39 H46 SING 84 M_AKN_00001 O40 H47 SING 85 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AKN_00001 SMILES 'C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N' M_AKN_00001 SMILES_CANONICAL ;C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N ; M_AKN_00001 InChI ;InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 ; M_AKN_00001 InChIKey LKCWBDHBTVXHDL-RMDFUYIESA-N # _pdbx_chem_comp_model_audit.model_id M_AKN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AKR_00001 # _pdbx_chem_comp_model.id M_AKR_00001 _pdbx_chem_comp_model.comp_id AKR # _pdbx_chem_comp_model_reference.model_id M_AKR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACRLAC02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AKR_00001 experiment_temperature 125.0 M_AKR_00001 publication_doi None M_AKR_00001 r_factor 4.0 M_AKR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AKR_00001 CA C 0 1.460 3.070 0.000 1 M_AKR_00001 CB C 0 0.745 4.190 0.000 2 M_AKR_00001 C C 0 0.808 1.748 0.000 3 M_AKR_00001 O O 0 -0.413 1.587 0.000 4 M_AKR_00001 OXT O 0 1.671 0.748 0.000 5 M_AKR_00001 HA1 H 0 2.388 3.147 0.000 6 M_AKR_00001 HB2 H 0 1.105 5.057 0.000 7 M_AKR_00001 HB3 H 0 -0.328 4.260 0.000 8 M_AKR_00001 HXT H 0 1.264 0.071 0.000 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AKR_00001 CA CB DOUB 1 M_AKR_00001 CA C SING 2 M_AKR_00001 CA HA1 SING 3 M_AKR_00001 CB HB2 SING 4 M_AKR_00001 CB HB3 SING 5 M_AKR_00001 C O DOUB 6 M_AKR_00001 C OXT SING 7 M_AKR_00001 OXT HXT SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AKR_00001 SMILES 'C=CC(=O)O' M_AKR_00001 SMILES_CANONICAL 'C=CC(=O)O' M_AKR_00001 InChI 'InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)' M_AKR_00001 InChIKey NIXOWILDQLNWCW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AKR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ALG_00001 # _pdbx_chem_comp_model.id M_ALG_00001 _pdbx_chem_comp_model.comp_id ALG # _pdbx_chem_comp_model_reference.model_id M_ALG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZIYRUU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ALG_00001 experiment_temperature 295.0 M_ALG_00001 publication_doi None M_ALG_00001 r_factor 5.7 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ALG_00001 C C 0 6.324 -2.524 7.136 1 M_ALG_00001 O O 0 6.546 -3.354 6.228 2 M_ALG_00001 CA C 0 6.470 -1.065 6.779 3 M_ALG_00001 CB C 0 6.029 -0.052 7.823 4 M_ALG_00001 CD C 0 6.229 1.343 7.249 5 M_ALG_00001 NE N 0 5.867 2.370 8.225 6 M_ALG_00001 CZ C 0 5.997 3.673 7.977 7 M_ALG_00001 NH1 N 0 5.652 4.546 8.915 8 M_ALG_00001 NH2 N 0 6.404 4.112 6.798 9 M_ALG_00001 OXT O 0 6.022 -2.857 8.322 10 M_ALG_00001 HA1 H 0 5.877 -0.884 5.870 11 M_ALG_00001 HA2 H 0 7.533 -0.880 6.565 12 M_ALG_00001 HB1 H 0 6.635 -0.169 8.734 13 M_ALG_00001 HB2 H 0 4.968 -0.206 8.066 14 M_ALG_00001 HD1 H 0 5.597 1.458 6.356 15 M_ALG_00001 HD2 H 0 7.285 1.469 6.969 16 M_ALG_00001 HNE H 0 5.510 2.083 9.114 17 M_ALG_00001 HH1 H 0 5.317 4.094 9.742 18 M_ALG_00001 HH21 H 0 6.622 3.462 6.070 19 M_ALG_00001 HH22 H 0 6.493 5.094 6.634 20 M_ALG_00001 HXT H 0 5.998 -3.804 8.389 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ALG_00001 C O DOUB 1 M_ALG_00001 C CA SING 2 M_ALG_00001 C OXT SING 3 M_ALG_00001 CA CB SING 4 M_ALG_00001 CA HA1 SING 5 M_ALG_00001 CA HA2 SING 6 M_ALG_00001 CB CD SING 7 M_ALG_00001 CB HB1 SING 8 M_ALG_00001 CB HB2 SING 9 M_ALG_00001 CD NE SING 10 M_ALG_00001 CD HD1 SING 11 M_ALG_00001 CD HD2 SING 12 M_ALG_00001 NE CZ SING 13 M_ALG_00001 NE HNE SING 14 M_ALG_00001 CZ NH1 DOUB 15 M_ALG_00001 CZ NH2 SING 16 M_ALG_00001 NH1 HH1 SING 17 M_ALG_00001 NH2 HH21 SING 18 M_ALG_00001 NH2 HH22 SING 19 M_ALG_00001 OXT HXT SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ALG_00001 SMILES 'C(CC(=O)O)CNC(=N)N' M_ALG_00001 SMILES_CANONICAL 'C(CC(=O)O)CNC(=N)N' M_ALG_00001 InChI 'InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)' M_ALG_00001 InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ALG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ALL_00001 # _pdbx_chem_comp_model.id M_ALL_00001 _pdbx_chem_comp_model.comp_id ALL # _pdbx_chem_comp_model_reference.model_id M_ALL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code COKBIN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ALL_00001 experiment_temperature 295.0 M_ALL_00001 publication_doi 10.1107/S0108270184009859 M_ALL_00001 r_factor 2.9 M_ALL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ALL_00001 "C1'" C 0 2.793 5.666 5.173 1 M_ALL_00001 "C2'" C 0 2.113 6.981 5.548 2 M_ALL_00001 "C3'" C 0 2.463 7.302 6.994 3 M_ALL_00001 "C4'" C 0 2.008 6.155 7.861 4 M_ALL_00001 "C5'" C 0 2.635 4.843 7.413 5 M_ALL_00001 "C6'" C 0 2.173 3.653 8.207 6 M_ALL_00001 "O1'" O 0 2.566 5.262 3.867 7 M_ALL_00001 "O2'" O 0 2.524 8.058 4.716 8 M_ALL_00001 "O3'" O 0 3.880 7.433 7.121 9 M_ALL_00001 "O4'" O 0 2.302 6.393 9.235 10 M_ALL_00001 "O5'" O 0 2.281 4.635 6.025 11 M_ALL_00001 "O6'" O 0 0.764 3.656 8.413 12 M_ALL_00001 "H1'" H 0 3.812 5.724 5.237 13 M_ALL_00001 "H2'" H 0 1.156 6.857 5.493 14 M_ALL_00001 "H3'" H 0 2.021 8.085 7.312 15 M_ALL_00001 "H4'" H 0 1.082 6.094 7.811 16 M_ALL_00001 "H5'" H 0 3.644 4.842 7.516 17 M_ALL_00001 "H6'1" H 0 2.415 2.838 7.670 18 M_ALL_00001 "H6'2" H 0 2.671 3.661 9.079 19 M_ALL_00001 "HO'1" H 0 1.623 5.378 3.637 20 M_ALL_00001 "HO'2" H 0 2.213 7.954 3.905 21 M_ALL_00001 "HO'3" H 0 4.067 8.240 7.401 22 M_ALL_00001 "HO'4" H 0 3.148 6.630 9.284 23 M_ALL_00001 "HO'6" H 0 0.492 2.945 8.029 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ALL_00001 "C1'" "C2'" SING 1 M_ALL_00001 "C1'" "O1'" SING 2 M_ALL_00001 "C1'" "O5'" SING 3 M_ALL_00001 "C1'" "H1'" SING 4 M_ALL_00001 "C2'" "C3'" SING 5 M_ALL_00001 "C2'" "O2'" SING 6 M_ALL_00001 "C2'" "H2'" SING 7 M_ALL_00001 "C3'" "C4'" SING 8 M_ALL_00001 "C3'" "O3'" SING 9 M_ALL_00001 "C3'" "H3'" SING 10 M_ALL_00001 "C4'" "C5'" SING 11 M_ALL_00001 "C4'" "O4'" SING 12 M_ALL_00001 "C4'" "H4'" SING 13 M_ALL_00001 "C5'" "C6'" SING 14 M_ALL_00001 "C5'" "O5'" SING 15 M_ALL_00001 "C5'" "H5'" SING 16 M_ALL_00001 "C6'" "O6'" SING 17 M_ALL_00001 "C6'" "H6'1" SING 18 M_ALL_00001 "C6'" "H6'2" SING 19 M_ALL_00001 "O1'" "HO'1" SING 20 M_ALL_00001 "O2'" "HO'2" SING 21 M_ALL_00001 "O3'" "HO'3" SING 22 M_ALL_00001 "O4'" "HO'4" SING 23 M_ALL_00001 "O6'" "HO'6" SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ALL_00001 SMILES 'C(C1C(C(C(C(O1)O)O)O)O)O' M_ALL_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O' M_ALL_00001 InChI 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1' M_ALL_00001 InChIKey WQZGKKKJIJFFOK-QZABAPFNSA-N # _pdbx_chem_comp_model_audit.model_id M_ALL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ALQ_00001 # _pdbx_chem_comp_model.id M_ALQ_00001 _pdbx_chem_comp_model.comp_id ALQ # _pdbx_chem_comp_model_reference.model_id M_ALQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IBMTZP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ALQ_00001 experiment_temperature 295.0 M_ALQ_00001 publication_doi None M_ALQ_00001 r_factor 8.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ALQ_00001 CM C 0 -3.157 11.133 5.814 1 M_ALQ_00001 CA C 0 -3.104 10.590 4.511 2 M_ALQ_00001 CB C 0 -2.666 9.440 5.172 3 M_ALQ_00001 C C 0 -4.095 10.221 3.907 4 M_ALQ_00001 O O 0 -5.213 9.462 4.209 5 M_ALQ_00001 OXT O 0 -4.734 11.176 3.171 6 M_ALQ_00001 HM1 H 0 -3.591 10.392 6.502 7 M_ALQ_00001 HM2 H 0 -3.781 12.038 5.808 8 M_ALQ_00001 HM3 H 0 -2.141 11.390 6.146 9 M_ALQ_00001 HA H 0 -2.312 11.051 3.902 10 M_ALQ_00001 HB1 H 0 -1.762 9.672 5.754 11 M_ALQ_00001 HB2 H 0 -3.456 9.083 5.849 12 M_ALQ_00001 HB3 H 0 -2.435 8.658 4.433 13 M_ALQ_00001 HXT H 0 -5.663 10.981 3.137 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ALQ_00001 CM CA SING 1 M_ALQ_00001 CM HM1 SING 2 M_ALQ_00001 CM HM2 SING 3 M_ALQ_00001 CM HM3 SING 4 M_ALQ_00001 CA CB SING 5 M_ALQ_00001 CA C SING 6 M_ALQ_00001 CA HA SING 7 M_ALQ_00001 CB HB1 SING 8 M_ALQ_00001 CB HB2 SING 9 M_ALQ_00001 CB HB3 SING 10 M_ALQ_00001 C O DOUB 11 M_ALQ_00001 C OXT SING 12 M_ALQ_00001 OXT HXT SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ALQ_00001 SMILES 'CC(C)C(=O)O' M_ALQ_00001 SMILES_CANONICAL 'CC(C)C(=O)O' M_ALQ_00001 InChI 'InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)' M_ALQ_00001 InChIKey KQNPFQTWMSNSAP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ALQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ALR_00001 # _pdbx_chem_comp_model.id M_ALR_00001 _pdbx_chem_comp_model.comp_id ALR # _pdbx_chem_comp_model_reference.model_id M_ALR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UBAGOV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ALR_00001 experiment_temperature 100.0 M_ALR_00001 publication_doi 10.1021/cg200636k M_ALR_00001 r_factor 4.08 M_ALR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ALR_00001 C1 C 0 4.921 6.580 1.735 1 M_ALR_00001 C2 C 0 3.059 5.070 1.168 2 M_ALR_00001 C3 C 0 2.196 6.223 0.861 3 M_ALR_00001 C4 C 0 4.059 7.753 1.500 4 M_ALR_00001 O5 O 0 1.058 6.125 0.443 5 M_ALR_00001 O6 O 0 4.433 8.904 1.650 6 M_ALR_00001 C7 C 0 1.883 8.632 0.824 7 M_ALR_00001 C8 C 0 4.394 5.273 1.586 8 M_ALR_00001 C9 C 0 5.220 4.151 1.860 9 M_ALR_00001 C10 C 0 4.665 2.857 1.709 10 M_ALR_00001 C11 C 0 3.368 2.678 1.312 11 M_ALR_00001 C12 C 0 2.553 3.792 1.037 12 M_ALR_00001 C16 C 0 6.228 6.755 2.133 13 M_ALR_00001 C17 C 0 7.043 5.647 2.405 14 M_ALR_00001 C18 C 0 6.558 4.374 2.280 15 M_ALR_00001 N22 N 0 2.752 7.494 1.077 16 M_ALR_00001 C23 C 0 1.042 8.976 2.031 17 M_ALR_00001 O24 O 0 0.981 8.293 3.037 18 M_ALR_00001 O27 O 0 0.358 10.090 1.850 19 M_ALR_00001 H71 H 0 1.288 8.425 0.060 20 M_ALR_00001 H72 H 0 2.435 9.416 0.577 21 M_ALR_00001 H10 H 0 5.205 2.097 1.887 22 M_ALR_00001 H11 H 0 3.016 1.799 1.223 23 M_ALR_00001 H12 H 0 1.653 3.663 0.761 24 M_ALR_00001 H16 H 0 6.581 7.633 2.224 25 M_ALR_00001 H17 H 0 7.943 5.781 2.679 26 M_ALR_00001 H18 H 0 7.120 3.635 2.475 27 M_ALR_00001 HO2 H 0 -0.132 10.246 2.596 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ALR_00001 C1 C4 SING 1 M_ALR_00001 C1 C8 DOUB 2 M_ALR_00001 C1 C16 SING 3 M_ALR_00001 C2 C3 SING 4 M_ALR_00001 C2 C8 SING 5 M_ALR_00001 C2 C12 DOUB 6 M_ALR_00001 C3 O5 DOUB 7 M_ALR_00001 C3 N22 SING 8 M_ALR_00001 C4 O6 DOUB 9 M_ALR_00001 C4 N22 SING 10 M_ALR_00001 C7 N22 SING 11 M_ALR_00001 C7 C23 SING 12 M_ALR_00001 C7 H71 SING 13 M_ALR_00001 C7 H72 SING 14 M_ALR_00001 C8 C9 SING 15 M_ALR_00001 C9 C10 SING 16 M_ALR_00001 C9 C18 DOUB 17 M_ALR_00001 C10 C11 DOUB 18 M_ALR_00001 C10 H10 SING 19 M_ALR_00001 C11 C12 SING 20 M_ALR_00001 C11 H11 SING 21 M_ALR_00001 C12 H12 SING 22 M_ALR_00001 C16 C17 DOUB 23 M_ALR_00001 C16 H16 SING 24 M_ALR_00001 C17 C18 SING 25 M_ALR_00001 C17 H17 SING 26 M_ALR_00001 C18 H18 SING 27 M_ALR_00001 C23 O24 DOUB 28 M_ALR_00001 C23 O27 SING 29 M_ALR_00001 O27 HO2 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ALR_00001 SMILES 'c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O' M_ALR_00001 SMILES_CANONICAL 'c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O' M_ALR_00001 InChI ;InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17) ; M_ALR_00001 InChIKey GCUCIFQCGJIRNT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ALR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AME_00001 # _pdbx_chem_comp_model.id M_AME_00001 _pdbx_chem_comp_model.comp_id AME # _pdbx_chem_comp_model_reference.model_id M_AME_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DADGUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AME_00001 experiment_temperature 295.0 M_AME_00001 publication_doi 10.1107/S0108270185005996 M_AME_00001 r_factor 4.1 M_AME_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AME_00001 CT2 C 0 -3.000 1.199 4.581 1 M_AME_00001 CT1 C 0 -4.224 1.469 5.385 2 M_AME_00001 OT O 0 -5.338 1.041 5.067 3 M_AME_00001 CB C 0 -4.753 3.276 8.572 4 M_AME_00001 CG C 0 -3.898 2.420 9.490 5 M_AME_00001 SD S 0 -4.671 0.912 10.086 6 M_AME_00001 CE C 0 -6.099 1.561 10.942 7 M_AME_00001 C C 0 -6.201 3.467 6.564 8 M_AME_00001 O O 0 -7.361 3.554 6.884 9 M_AME_00001 OXT O 0 -5.651 4.163 5.614 10 M_AME_00001 N N 0 -4.077 2.205 6.487 11 M_AME_00001 CA C 0 -5.218 2.565 7.298 12 M_AME_00001 HT23 H 0 -2.921 1.913 4.031 13 M_AME_00001 HT22 H 0 -3.114 0.566 3.995 14 M_AME_00001 HT21 H 0 -2.241 1.374 5.020 15 M_AME_00001 HB2 H 0 -4.266 4.011 8.313 16 M_AME_00001 HB1 H 0 -5.531 3.556 9.015 17 M_AME_00001 HG2 H 0 -3.032 2.080 9.033 18 M_AME_00001 HG1 H 0 -3.626 3.036 10.256 19 M_AME_00001 HE3 H 0 -6.750 2.015 10.274 20 M_AME_00001 HE2 H 0 -5.927 2.293 11.354 21 M_AME_00001 HE1 H 0 -6.453 0.808 11.426 22 M_AME_00001 HO H 0 -6.212 4.661 5.164 23 M_AME_00001 HN1 H 0 -3.376 2.581 6.640 24 M_AME_00001 HA H 0 -5.708 1.773 7.521 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AME_00001 CT2 CT1 SING 1 M_AME_00001 CT2 HT23 SING 2 M_AME_00001 CT2 HT22 SING 3 M_AME_00001 CT2 HT21 SING 4 M_AME_00001 CT1 OT DOUB 5 M_AME_00001 CT1 N SING 6 M_AME_00001 CB CG SING 7 M_AME_00001 CB CA SING 8 M_AME_00001 CB HB2 SING 9 M_AME_00001 CB HB1 SING 10 M_AME_00001 CG SD SING 11 M_AME_00001 CG HG2 SING 12 M_AME_00001 CG HG1 SING 13 M_AME_00001 SD CE SING 14 M_AME_00001 CE HE3 SING 15 M_AME_00001 CE HE2 SING 16 M_AME_00001 CE HE1 SING 17 M_AME_00001 C O DOUB 18 M_AME_00001 C OXT SING 19 M_AME_00001 C CA SING 20 M_AME_00001 OXT HO SING 21 M_AME_00001 N CA SING 22 M_AME_00001 N HN1 SING 23 M_AME_00001 CA HA SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AME_00001 SMILES 'CC(=O)NC(CCSC)C(=O)O' M_AME_00001 SMILES_CANONICAL 'CC(=O)N[C@@H](CCSC)C(=O)O' M_AME_00001 InChI ;InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 ; M_AME_00001 InChIKey XUYPXLNMDZIRQH-LURJTMIESA-N # _pdbx_chem_comp_model_audit.model_id M_AME_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AMG_00001 # _pdbx_chem_comp_model.id M_AMG_00001 _pdbx_chem_comp_model.comp_id AMG # _pdbx_chem_comp_model_reference.model_id M_AMG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MGALPY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AMG_00001 experiment_temperature 295.0 M_AMG_00001 publication_doi 10.1107/S0567740871002723 M_AMG_00001 r_factor 3.2 M_AMG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AMG_00001 C1 C 0 2.622 -1.438 7.671 1 M_AMG_00001 C2 C 0 1.388 -1.454 6.776 2 M_AMG_00001 C3 C 0 0.519 -2.659 7.084 3 M_AMG_00001 C4 C 0 1.320 -3.942 7.041 4 M_AMG_00001 C5 C 0 2.505 -3.806 7.997 5 M_AMG_00001 C6 C 0 3.404 -5.015 8.017 6 M_AMG_00001 C7 C 0 3.292 -0.976 9.897 7 M_AMG_00001 O1 O 0 2.200 -1.147 8.979 8 M_AMG_00001 O2 O 0 0.664 -0.251 6.976 9 M_AMG_00001 O3 O 0 -0.561 -2.721 6.125 10 M_AMG_00001 O4 O 0 1.846 -4.171 5.729 11 M_AMG_00001 O5 O 0 3.311 -2.676 7.616 12 M_AMG_00001 O6 O 0 4.442 -4.888 8.988 13 M_AMG_00001 H1 H 0 3.184 -0.734 7.327 14 M_AMG_00001 H2 H 0 1.626 -1.624 5.792 15 M_AMG_00001 H3 H 0 0.054 -2.432 8.118 16 M_AMG_00001 H4 H 0 0.658 -4.777 7.421 17 M_AMG_00001 H5 H 0 2.197 -3.743 9.032 18 M_AMG_00001 H61 H 0 3.838 -5.209 7.096 19 M_AMG_00001 H62 H 0 2.801 -5.775 8.328 20 M_AMG_00001 H71 H 0 3.627 -1.872 10.194 21 M_AMG_00001 H72 H 0 4.013 -0.475 9.505 22 M_AMG_00001 H73 H 0 2.899 -0.545 10.679 23 M_AMG_00001 HO2 H 0 0.409 0.062 6.185 24 M_AMG_00001 HO3 H 0 -1.430 -2.620 6.715 25 M_AMG_00001 HO4 H 0 1.247 -4.763 5.347 26 M_AMG_00001 HO6 H 0 3.984 -4.741 9.806 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AMG_00001 C1 C2 SING 1 M_AMG_00001 C1 O1 SING 2 M_AMG_00001 C1 O5 SING 3 M_AMG_00001 C1 H1 SING 4 M_AMG_00001 C2 C3 SING 5 M_AMG_00001 C2 O2 SING 6 M_AMG_00001 C2 H2 SING 7 M_AMG_00001 C3 C4 SING 8 M_AMG_00001 C3 O3 SING 9 M_AMG_00001 C3 H3 SING 10 M_AMG_00001 C4 C5 SING 11 M_AMG_00001 C4 O4 SING 12 M_AMG_00001 C4 H4 SING 13 M_AMG_00001 C5 C6 SING 14 M_AMG_00001 C5 O5 SING 15 M_AMG_00001 C5 H5 SING 16 M_AMG_00001 C6 O6 SING 17 M_AMG_00001 C6 H61 SING 18 M_AMG_00001 C6 H62 SING 19 M_AMG_00001 C7 O1 SING 20 M_AMG_00001 C7 H71 SING 21 M_AMG_00001 C7 H72 SING 22 M_AMG_00001 C7 H73 SING 23 M_AMG_00001 O2 HO2 SING 24 M_AMG_00001 O3 HO3 SING 25 M_AMG_00001 O4 HO4 SING 26 M_AMG_00001 O6 HO6 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AMG_00001 SMILES 'COC1C(C(C(C(O1)CO)O)O)O' M_AMG_00001 SMILES_CANONICAL 'CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O' M_AMG_00001 InChI ;InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1 ; M_AMG_00001 InChIKey HOVAGTYPODGVJG-PZRMXXKTSA-N # _pdbx_chem_comp_model_audit.model_id M_AMG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AML_00001 # _pdbx_chem_comp_model.id M_AML_00001 _pdbx_chem_comp_model.comp_id AML # _pdbx_chem_comp_model_reference.model_id M_AML_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QOBHOG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AML_00001 experiment_temperature 150.0 M_AML_00001 publication_doi 10.1039/C3CE42639D M_AML_00001 r_factor 6.12 M_AML_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AML_00001 C1 C 0 18.208 1.423 3.039 1 M_AML_00001 C2 C 0 19.536 1.916 2.474 2 M_AML_00001 C3 C 0 20.739 1.365 3.213 3 M_AML_00001 C4 C 0 22.065 1.922 2.740 4 M_AML_00001 C5 C 0 23.256 1.404 3.512 5 M_AML_00001 N1 N 0 24.552 1.956 3.161 6 M_AML_00001 HC11 H 0 18.145 0.474 2.916 7 M_AML_00001 HC12 H 0 18.145 1.641 3.982 8 M_AML_00001 HC13 H 0 17.494 1.855 2.572 9 M_AML_00001 HC21 H 0 19.614 1.654 1.536 10 M_AML_00001 HC22 H 0 19.564 2.900 2.527 11 M_AML_00001 HC31 H 0 20.651 1.564 4.165 12 M_AML_00001 HC32 H 0 20.752 0.389 3.117 13 M_AML_00001 HC41 H 0 22.046 2.900 2.813 14 M_AML_00001 HC42 H 0 22.191 1.680 1.805 15 M_AML_00001 HC51 H 0 23.308 0.435 3.386 16 M_AML_00001 HC52 H 0 23.113 1.589 4.446 17 M_AML_00001 HN11 H 0 24.821 1.817 2.372 18 M_AML_00001 HN12 H 0 24.606 2.809 3.208 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AML_00001 C1 C2 SING 1 M_AML_00001 C1 HC11 SING 2 M_AML_00001 C1 HC12 SING 3 M_AML_00001 C1 HC13 SING 4 M_AML_00001 C2 C3 SING 5 M_AML_00001 C2 HC21 SING 6 M_AML_00001 C2 HC22 SING 7 M_AML_00001 C3 C4 SING 8 M_AML_00001 C3 HC31 SING 9 M_AML_00001 C3 HC32 SING 10 M_AML_00001 C4 C5 SING 11 M_AML_00001 C4 HC41 SING 12 M_AML_00001 C4 HC42 SING 13 M_AML_00001 C5 N1 SING 14 M_AML_00001 C5 HC51 SING 15 M_AML_00001 C5 HC52 SING 16 M_AML_00001 N1 HN11 SING 17 M_AML_00001 N1 HN12 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AML_00001 SMILES CCCCCN M_AML_00001 SMILES_CANONICAL CCCCCN M_AML_00001 InChI InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3 M_AML_00001 InChIKey DPBLXKKOBLCELK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AML_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AMT_00001 # _pdbx_chem_comp_model.id M_AMT_00001 _pdbx_chem_comp_model.comp_id AMT # _pdbx_chem_comp_model_reference.model_id M_AMT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BAWKEP11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AMT_00001 experiment_temperature 100.0 M_AMT_00001 publication_doi 10.1021/ja306176n M_AMT_00001 r_factor 2.22 M_AMT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AMT_00001 S1 S 0 3.740 5.853 9.927 1 M_AMT_00001 C2 C 0 4.208 4.618 8.783 2 M_AMT_00001 N3 N 0 5.421 4.140 8.963 3 M_AMT_00001 C4 C 0 6.019 4.768 10.046 4 M_AMT_00001 C5 C 0 5.287 5.697 10.688 5 M_AMT_00001 N N 0 3.378 4.196 7.813 6 M_AMT_00001 H4 H 0 6.902 4.552 10.321 7 M_AMT_00001 H5 H 0 5.575 6.193 11.444 8 M_AMT_00001 HN1 H 0 2.646 4.543 7.685 9 M_AMT_00001 HN2 H 0 3.618 3.607 7.307 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AMT_00001 S1 C2 SING 1 M_AMT_00001 S1 C5 SING 2 M_AMT_00001 C2 N3 DOUB 3 M_AMT_00001 C2 N SING 4 M_AMT_00001 N3 C4 SING 5 M_AMT_00001 C4 C5 DOUB 6 M_AMT_00001 C4 H4 SING 7 M_AMT_00001 C5 H5 SING 8 M_AMT_00001 N HN1 SING 9 M_AMT_00001 N HN2 SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AMT_00001 SMILES 'c1csc(n1)N' M_AMT_00001 SMILES_CANONICAL 'c1csc(n1)N' M_AMT_00001 InChI 'InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)' M_AMT_00001 InChIKey RAIPHJJURHTUIC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AMT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AN0_00001 # _pdbx_chem_comp_model.id M_AN0_00001 _pdbx_chem_comp_model.comp_id AN0 # _pdbx_chem_comp_model_reference.model_id M_AN0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACNVAL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AN0_00001 experiment_temperature 295.0 M_AN0_00001 publication_doi 10.1107/S0567740874008351 M_AN0_00001 r_factor 11.3 M_AN0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AN0_00001 CA C 0 2.130 -5.102 6.736 1 M_AN0_00001 C C 0 3.046 -6.005 5.996 2 M_AN0_00001 O O 0 4.231 -6.128 6.226 3 M_AN0_00001 OXT O 0 2.447 -6.762 5.106 4 M_AN0_00001 CB C 0 1.656 -5.752 8.022 5 M_AN0_00001 CG C 0 0.792 -4.850 8.925 6 M_AN0_00001 CD C 0 1.488 -3.626 9.347 7 M_AN0_00001 N1 N 0 0.979 -4.696 5.909 8 M_AN0_00001 C1 C 0 1.140 -3.950 4.844 9 M_AN0_00001 O1 O 0 2.253 -3.443 4.569 10 M_AN0_00001 C2 C 0 -0.079 -3.665 4.001 11 M_AN0_00001 HA H 0 2.711 -4.242 6.941 12 M_AN0_00001 HXT H 0 2.374 -7.597 4.466 13 M_AN0_00001 HB1 H 0 2.479 -6.303 8.397 14 M_AN0_00001 HB2 H 0 1.010 -6.572 7.928 15 M_AN0_00001 HG1 H 0 0.499 -5.337 9.837 16 M_AN0_00001 HG2 H 0 -0.099 -4.660 8.381 17 M_AN0_00001 HD1 H 0 2.467 -3.784 9.708 18 M_AN0_00001 HD2 H 0 0.900 -3.226 10.096 19 M_AN0_00001 HD3 H 0 1.393 -2.927 8.575 20 M_AN0_00001 HN1 H 0 0.087 -5.267 6.019 21 M_AN0_00001 H21 H 0 -0.813 -4.411 3.980 22 M_AN0_00001 H22 H 0 -0.586 -2.798 4.272 23 M_AN0_00001 H23 H 0 0.209 -3.445 3.042 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AN0_00001 CA C SING 1 M_AN0_00001 CA CB SING 2 M_AN0_00001 CA N1 SING 3 M_AN0_00001 CA HA SING 4 M_AN0_00001 C O DOUB 5 M_AN0_00001 C OXT SING 6 M_AN0_00001 OXT HXT SING 7 M_AN0_00001 CB CG SING 8 M_AN0_00001 CB HB1 SING 9 M_AN0_00001 CB HB2 SING 10 M_AN0_00001 CG CD SING 11 M_AN0_00001 CG HG1 SING 12 M_AN0_00001 CG HG2 SING 13 M_AN0_00001 CD HD1 SING 14 M_AN0_00001 CD HD2 SING 15 M_AN0_00001 CD HD3 SING 16 M_AN0_00001 N1 C1 SING 17 M_AN0_00001 N1 HN1 SING 18 M_AN0_00001 C1 O1 DOUB 19 M_AN0_00001 C1 C2 SING 20 M_AN0_00001 C2 H21 SING 21 M_AN0_00001 C2 H22 SING 22 M_AN0_00001 C2 H23 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AN0_00001 SMILES 'CCCC(C(=O)O)NC(=O)C' M_AN0_00001 SMILES_CANONICAL 'CCC[C@@H](C(=O)O)NC(=O)C' M_AN0_00001 InChI ;InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 ; M_AN0_00001 InChIKey BSYFPUSAWVWWDG-LURJTMIESA-N # _pdbx_chem_comp_model_audit.model_id M_AN0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AN3_00001 # _pdbx_chem_comp_model.id M_AN3_00001 _pdbx_chem_comp_model.comp_id AN3 # _pdbx_chem_comp_model_reference.model_id M_AN3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IVIFAU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AN3_00001 experiment_temperature 295.0 M_AN3_00001 publication_doi 10.1021/ja030506s M_AN3_00001 r_factor 2.08 M_AN3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AN3_00001 C1 C 0 12.414 3.769 3.670 1 M_AN3_00001 C2 C 0 13.671 3.718 3.066 2 M_AN3_00001 C3 C 0 12.387 3.769 5.075 3 M_AN3_00001 C4 C 0 14.906 3.738 3.738 4 M_AN3_00001 C5 C 0 13.613 3.698 5.743 5 M_AN3_00001 C6 C 0 14.881 3.718 5.129 6 M_AN3_00001 C7 C 0 7.560 3.738 5.291 7 M_AN3_00001 C8 C 0 7.585 3.718 3.901 8 M_AN3_00001 C9 C 0 8.795 3.718 5.963 9 M_AN3_00001 C10 C 0 8.853 3.698 3.287 10 M_AN3_00001 C11 C 0 10.052 3.769 5.360 11 M_AN3_00001 C12 C 0 10.079 3.769 3.955 12 M_AN3_00001 C13 C 0 11.164 3.779 2.980 13 M_AN3_00001 C14 C 0 11.302 3.779 6.050 14 M_AN3_00001 H2 H 0 13.695 3.662 2.142 15 M_AN3_00001 H4 H 0 15.716 3.763 3.272 16 M_AN3_00001 H5 H 0 13.587 3.630 6.678 17 M_AN3_00001 H6 H 0 15.656 3.716 5.651 18 M_AN3_00001 H7 H 0 6.750 3.763 5.757 19 M_AN3_00001 H8 H 0 6.810 3.716 3.379 20 M_AN3_00001 H9 H 0 8.771 3.662 6.888 21 M_AN3_00001 H10 H 0 8.879 3.630 2.351 22 M_AN3_00001 H13 H 0 11.060 3.800 2.061 23 M_AN3_00001 H14 H 0 11.406 3.800 6.969 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AN3_00001 C1 C2 SING 1 M_AN3_00001 C1 C3 SING 2 M_AN3_00001 C1 C13 DOUB 3 M_AN3_00001 C2 C4 DOUB 4 M_AN3_00001 C2 H2 SING 5 M_AN3_00001 C3 C5 SING 6 M_AN3_00001 C3 C14 DOUB 7 M_AN3_00001 C4 C6 SING 8 M_AN3_00001 C4 H4 SING 9 M_AN3_00001 C5 C6 DOUB 10 M_AN3_00001 C5 H5 SING 11 M_AN3_00001 C6 H6 SING 12 M_AN3_00001 C7 C8 DOUB 13 M_AN3_00001 C7 C9 SING 14 M_AN3_00001 C7 H7 SING 15 M_AN3_00001 C8 C10 SING 16 M_AN3_00001 C8 H8 SING 17 M_AN3_00001 C9 C11 DOUB 18 M_AN3_00001 C9 H9 SING 19 M_AN3_00001 C10 C12 DOUB 20 M_AN3_00001 C10 H10 SING 21 M_AN3_00001 C11 C12 SING 22 M_AN3_00001 C11 C14 SING 23 M_AN3_00001 C12 C13 SING 24 M_AN3_00001 C13 H13 SING 25 M_AN3_00001 C14 H14 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AN3_00001 SMILES c1ccc2cc3ccccc3cc2c1 M_AN3_00001 SMILES_CANONICAL c1ccc2cc3ccccc3cc2c1 M_AN3_00001 InChI 'InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H' M_AN3_00001 InChIKey MWPLVEDNUUSJAV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AN3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ANB_00001 # _pdbx_chem_comp_model.id M_ANB_00001 _pdbx_chem_comp_model.comp_id ANB # _pdbx_chem_comp_model_reference.model_id M_ANB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YUYFUT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ANB_00001 experiment_temperature 295.0 M_ANB_00001 publication_doi 10.1107/S0108270194013442 M_ANB_00001 r_factor 4.56 M_ANB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ANB_00001 C1 C 0 8.860 0.647 6.223 1 M_ANB_00001 C10 C 0 8.574 1.552 5.046 2 M_ANB_00001 C11 C 0 9.464 3.592 6.391 3 M_ANB_00001 C12 C 0 9.173 5.008 6.895 4 M_ANB_00001 C13 C 0 8.805 5.918 5.742 5 M_ANB_00001 C14 C 0 7.612 5.315 4.966 6 M_ANB_00001 C15 C 0 7.130 6.464 4.077 7 M_ANB_00001 C16 C 0 7.263 7.707 4.989 8 M_ANB_00001 C17 C 0 8.256 7.273 6.106 9 M_ANB_00001 C18 C 0 10.053 6.208 4.869 10 M_ANB_00001 C19 C 0 9.845 1.473 4.141 11 M_ANB_00001 C2 C 0 8.096 -0.367 6.596 12 M_ANB_00001 C3 C 0 6.867 -0.690 5.880 13 M_ANB_00001 C4 C 0 6.579 0.102 4.682 14 M_ANB_00001 C5 C 0 7.347 1.112 4.291 15 M_ANB_00001 C6 C 0 6.958 1.973 3.123 16 M_ANB_00001 C7 C 0 6.741 3.408 3.593 17 M_ANB_00001 C8 C 0 7.915 3.959 4.373 18 M_ANB_00001 C9 C 0 8.311 3.016 5.543 19 M_ANB_00001 O1 O 0 6.112 -1.598 6.232 20 M_ANB_00001 O2 O 0 8.485 7.945 7.071 21 M_ANB_00001 HC1 H 0 9.638 0.822 6.729 22 M_ANB_00001 H111 H 0 10.249 3.613 5.866 23 M_ANB_00001 H112 H 0 9.596 3.027 7.146 24 M_ANB_00001 H121 H 0 8.454 4.985 7.517 25 M_ANB_00001 H122 H 0 9.950 5.352 7.331 26 M_ANB_00001 HC41 H 0 6.933 5.179 5.614 27 M_ANB_00001 H151 H 0 6.236 6.337 3.809 28 M_ANB_00001 H152 H 0 7.686 6.548 3.300 29 M_ANB_00001 H161 H 0 7.635 8.439 4.502 30 M_ANB_00001 H162 H 0 6.438 7.943 5.356 31 M_ANB_00001 H181 H 0 10.459 5.388 4.606 32 M_ANB_00001 H182 H 0 10.667 6.742 5.333 33 M_ANB_00001 H183 H 0 9.769 6.669 4.070 34 M_ANB_00001 H191 H 0 9.693 2.025 3.370 35 M_ANB_00001 H192 H 0 10.590 1.786 4.612 36 M_ANB_00001 H193 H 0 9.973 0.580 3.859 37 M_ANB_00001 HC2 H 0 8.326 -0.874 7.364 38 M_ANB_00001 HC4 H 0 5.826 -0.131 4.162 39 M_ANB_00001 HC61 H 0 7.675 1.950 2.477 40 M_ANB_00001 HC62 H 0 6.179 1.625 2.724 41 M_ANB_00001 HC71 H 0 5.971 3.425 4.152 42 M_ANB_00001 HC72 H 0 6.592 3.961 2.835 43 M_ANB_00001 HC8 H 0 8.666 4.036 3.788 44 M_ANB_00001 HC9 H 0 7.549 2.970 6.112 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ANB_00001 C1 C10 SING 1 M_ANB_00001 C1 C2 DOUB 2 M_ANB_00001 C1 HC1 SING 3 M_ANB_00001 C10 C19 SING 4 M_ANB_00001 C10 C5 SING 5 M_ANB_00001 C10 C9 SING 6 M_ANB_00001 C11 C12 SING 7 M_ANB_00001 C11 C9 SING 8 M_ANB_00001 C11 H111 SING 9 M_ANB_00001 C11 H112 SING 10 M_ANB_00001 C12 C13 SING 11 M_ANB_00001 C12 H121 SING 12 M_ANB_00001 C12 H122 SING 13 M_ANB_00001 C13 C14 SING 14 M_ANB_00001 C13 C17 SING 15 M_ANB_00001 C13 C18 SING 16 M_ANB_00001 C14 C15 SING 17 M_ANB_00001 C14 C8 SING 18 M_ANB_00001 C14 HC41 SING 19 M_ANB_00001 C15 C16 SING 20 M_ANB_00001 C15 H151 SING 21 M_ANB_00001 C15 H152 SING 22 M_ANB_00001 C16 C17 SING 23 M_ANB_00001 C16 H161 SING 24 M_ANB_00001 C16 H162 SING 25 M_ANB_00001 C17 O2 DOUB 26 M_ANB_00001 C18 H181 SING 27 M_ANB_00001 C18 H182 SING 28 M_ANB_00001 C18 H183 SING 29 M_ANB_00001 C19 H191 SING 30 M_ANB_00001 C19 H192 SING 31 M_ANB_00001 C19 H193 SING 32 M_ANB_00001 C2 C3 SING 33 M_ANB_00001 C2 HC2 SING 34 M_ANB_00001 C3 C4 SING 35 M_ANB_00001 C3 O1 DOUB 36 M_ANB_00001 C4 C5 DOUB 37 M_ANB_00001 C4 HC4 SING 38 M_ANB_00001 C5 C6 SING 39 M_ANB_00001 C6 C7 SING 40 M_ANB_00001 C6 HC61 SING 41 M_ANB_00001 C6 HC62 SING 42 M_ANB_00001 C7 C8 SING 43 M_ANB_00001 C7 HC71 SING 44 M_ANB_00001 C7 HC72 SING 45 M_ANB_00001 C8 C9 SING 46 M_ANB_00001 C8 HC8 SING 47 M_ANB_00001 C9 HC9 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ANB_00001 SMILES 'CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C' M_ANB_00001 SMILES_CANONICAL 'C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C' M_ANB_00001 InChI ;InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 ; M_ANB_00001 InChIKey LUJVUUWNAPIQQI-QAGGRKNESA-N # _pdbx_chem_comp_model_audit.model_id M_ANB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AND_00001 # _pdbx_chem_comp_model.id M_AND_00001 _pdbx_chem_comp_model.comp_id AND # _pdbx_chem_comp_model_reference.model_id M_AND_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VEFPUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AND_00001 experiment_temperature 295.0 M_AND_00001 publication_doi 10.1107/S010827018901125X M_AND_00001 r_factor 7.1 M_AND_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AND_00001 C1 C 0 17.790 -6.648 -2.082 1 M_AND_00001 C2 C 0 18.219 -8.056 -2.485 2 M_AND_00001 C3 C 0 19.707 -8.135 -2.734 3 M_AND_00001 O3 O 0 20.157 -9.416 -3.013 4 M_AND_00001 C4 C 0 20.534 -7.532 -1.600 5 M_AND_00001 C5 C 0 20.024 -6.176 -1.174 6 M_AND_00001 C6 C 0 20.892 -5.217 -1.152 7 M_AND_00001 C7 C 0 20.550 -3.770 -0.752 8 M_AND_00001 C8 C 0 19.224 -3.737 -0.014 9 M_AND_00001 C9 C 0 18.160 -4.537 -0.702 10 M_AND_00001 C10 C 0 18.611 -6.020 -0.873 11 M_AND_00001 C11 C 0 16.735 -4.399 -0.154 12 M_AND_00001 C12 C 0 16.352 -2.934 0.085 13 M_AND_00001 C13 C 0 17.409 -2.227 0.895 14 M_AND_00001 C14 C 0 18.755 -2.319 0.248 15 M_AND_00001 C15 C 0 19.643 -1.311 0.957 16 M_AND_00001 C16 C 0 18.629 -0.159 1.167 17 M_AND_00001 C17 C 0 17.267 -0.769 1.113 18 M_AND_00001 O17 O 0 16.230 -0.138 1.200 19 M_AND_00001 C18 C 0 17.387 -2.800 2.394 20 M_AND_00001 C19 C 0 18.228 -6.865 0.387 21 M_AND_00001 H11 H 0 16.751 -6.684 -1.795 22 M_AND_00001 H12 H 0 17.905 -6.002 -2.940 23 M_AND_00001 H21 H 0 17.955 -8.745 -1.697 24 M_AND_00001 H22 H 0 17.698 -8.328 -3.390 25 M_AND_00001 H3 H 0 19.858 -7.546 -3.626 26 M_AND_00001 HO3 H 0 19.592 -10.021 -3.546 27 M_AND_00001 H41 H 0 21.555 -7.425 -1.936 28 M_AND_00001 H42 H 0 20.505 -8.199 -0.749 29 M_AND_00001 H6 H 0 21.912 -5.444 -1.431 30 M_AND_00001 H71 H 0 20.487 -3.158 -1.639 31 M_AND_00001 H72 H 0 21.325 -3.390 -0.104 32 M_AND_00001 H8 H 0 19.404 -4.197 0.945 33 M_AND_00001 H9 H 0 18.063 -4.093 -1.681 34 M_AND_00001 H111 H 0 16.665 -4.936 0.779 35 M_AND_00001 H112 H 0 16.045 -4.823 -0.868 36 M_AND_00001 H121 H 0 15.414 -2.900 0.618 37 M_AND_00001 H122 H 0 16.244 -2.433 -0.867 38 M_AND_00001 H14 H 0 18.764 -2.022 -0.791 39 M_AND_00001 H151 H 0 20.473 -1.002 0.338 40 M_AND_00001 H152 H 0 20.015 -1.691 1.895 41 M_AND_00001 H161 H 0 18.737 0.580 0.387 42 M_AND_00001 H162 H 0 18.791 0.306 2.128 43 M_AND_00001 H181 H 0 18.212 -2.381 2.950 44 M_AND_00001 H182 H 0 16.458 -2.537 2.875 45 M_AND_00001 H183 H 0 17.484 -3.877 2.367 46 M_AND_00001 H191 H 0 17.177 -6.738 0.601 47 M_AND_00001 H192 H 0 18.809 -6.528 1.232 48 M_AND_00001 H193 H 0 18.435 -7.908 0.202 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AND_00001 C1 C2 SING 1 M_AND_00001 C1 C10 SING 2 M_AND_00001 C1 H11 SING 3 M_AND_00001 C1 H12 SING 4 M_AND_00001 C2 C3 SING 5 M_AND_00001 C2 H21 SING 6 M_AND_00001 C2 H22 SING 7 M_AND_00001 C3 O3 SING 8 M_AND_00001 C3 C4 SING 9 M_AND_00001 C3 H3 SING 10 M_AND_00001 O3 HO3 SING 11 M_AND_00001 C4 C5 SING 12 M_AND_00001 C4 H41 SING 13 M_AND_00001 C4 H42 SING 14 M_AND_00001 C5 C6 DOUB 15 M_AND_00001 C5 C10 SING 16 M_AND_00001 C6 C7 SING 17 M_AND_00001 C6 H6 SING 18 M_AND_00001 C7 C8 SING 19 M_AND_00001 C7 H71 SING 20 M_AND_00001 C7 H72 SING 21 M_AND_00001 C8 C9 SING 22 M_AND_00001 C8 C14 SING 23 M_AND_00001 C8 H8 SING 24 M_AND_00001 C9 C10 SING 25 M_AND_00001 C9 C11 SING 26 M_AND_00001 C9 H9 SING 27 M_AND_00001 C10 C19 SING 28 M_AND_00001 C11 C12 SING 29 M_AND_00001 C11 H111 SING 30 M_AND_00001 C11 H112 SING 31 M_AND_00001 C12 C13 SING 32 M_AND_00001 C12 H121 SING 33 M_AND_00001 C12 H122 SING 34 M_AND_00001 C13 C14 SING 35 M_AND_00001 C13 C17 SING 36 M_AND_00001 C13 C18 SING 37 M_AND_00001 C14 C15 SING 38 M_AND_00001 C14 H14 SING 39 M_AND_00001 C15 C16 SING 40 M_AND_00001 C15 H151 SING 41 M_AND_00001 C15 H152 SING 42 M_AND_00001 C16 C17 SING 43 M_AND_00001 C16 H161 SING 44 M_AND_00001 C16 H162 SING 45 M_AND_00001 C17 O17 DOUB 46 M_AND_00001 C18 H181 SING 47 M_AND_00001 C18 H182 SING 48 M_AND_00001 C18 H183 SING 49 M_AND_00001 C19 H191 SING 50 M_AND_00001 C19 H192 SING 51 M_AND_00001 C19 H193 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AND_00001 SMILES 'CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C' M_AND_00001 SMILES_CANONICAL 'C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C' M_AND_00001 InChI ;InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 ; M_AND_00001 InChIKey FMGSKLZLMKYGDP-USOAJAOKSA-N # _pdbx_chem_comp_model_audit.model_id M_AND_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ANJ_00001 # _pdbx_chem_comp_model.id M_ANJ_00001 _pdbx_chem_comp_model.comp_id ANJ # _pdbx_chem_comp_model_reference.model_id M_ANJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FEVJUL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ANJ_00001 experiment_temperature 173.0 M_ANJ_00001 publication_doi 10.1021/ja990190h M_ANJ_00001 r_factor 8.21 M_ANJ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ANJ_00001 O1 O 0 -15.099 -5.088 -0.772 1 M_ANJ_00001 O2 O 0 -12.863 -0.795 -1.071 2 M_ANJ_00001 O3 O 0 -10.747 0.396 -1.797 3 M_ANJ_00001 O4 O 0 -6.376 1.760 -2.048 4 M_ANJ_00001 O5 O 0 -7.271 3.651 -2.919 5 M_ANJ_00001 O6 O 0 -6.789 1.205 -4.597 6 M_ANJ_00001 O7 O 0 -6.680 -0.951 -3.934 7 M_ANJ_00001 O8 O 0 -3.592 2.694 -5.279 8 M_ANJ_00001 O9 O 0 -4.073 4.002 -6.989 9 M_ANJ_00001 N1 N 0 -14.328 -2.946 -0.835 10 M_ANJ_00001 N2 N 0 -8.984 -0.698 -2.599 11 M_ANJ_00001 C1 C 0 -15.217 -3.927 -0.566 12 M_ANJ_00001 C2 C 0 -13.009 -3.089 -1.404 13 M_ANJ_00001 C3 C 0 -12.512 -4.292 -1.801 14 M_ANJ_00001 C4 C 0 -11.192 -4.331 -2.317 15 M_ANJ_00001 C5 C 0 -10.470 -3.197 -2.395 16 M_ANJ_00001 C6 C 0 -10.977 -1.931 -1.993 17 M_ANJ_00001 C7 C 0 -12.256 -1.932 -1.490 18 M_ANJ_00001 C8 C 0 -10.241 -0.698 -2.123 19 M_ANJ_00001 C9 C 0 -8.265 0.511 -2.918 20 M_ANJ_00001 C10 C 0 -7.668 1.209 -1.663 21 M_ANJ_00001 C11 C 0 -7.412 0.337 -0.506 22 M_ANJ_00001 C12 C 0 -6.332 2.876 -2.748 23 M_ANJ_00001 C13 C 0 -4.966 3.060 -3.392 24 M_ANJ_00001 C14 C 0 -4.992 2.637 -4.865 25 M_ANJ_00001 C15 C 0 -5.399 1.186 -5.094 26 M_ANJ_00001 C16 C 0 -5.373 0.727 -6.521 27 M_ANJ_00001 C17 C 0 -7.179 0.111 -3.886 28 M_ANJ_00001 C18 C 0 -4.512 4.531 -3.260 29 M_ANJ_00001 C19 C 0 -4.220 4.965 -1.870 30 M_ANJ_00001 C20 C 0 -3.834 6.471 -1.775 31 M_ANJ_00001 C21 C 0 -2.507 6.735 -2.470 32 M_ANJ_00001 C22 C 0 -2.099 8.271 -2.532 33 M_ANJ_00001 C23 C 0 -0.745 8.523 -3.141 34 M_ANJ_00001 C24 C 0 -3.284 3.460 -6.323 35 M_ANJ_00001 C25 C 0 -1.768 3.565 -6.518 36 M_ANJ_00001 C26 C 0 -1.282 2.116 -7.004 37 M_ANJ_00001 C27 C 0 -1.327 4.729 -7.344 38 M_ANJ_00001 C28 C 0 -1.566 5.987 -6.575 39 M_ANJ_00001 HO2 H 0 -12.341 -0.145 -1.174 40 M_ANJ_00001 HN1 H 0 -14.580 -2.125 -0.642 41 M_ANJ_00001 HN2 H 0 -8.581 -1.471 -2.722 42 M_ANJ_00001 H1 H 0 -16.034 -3.653 -0.166 43 M_ANJ_00001 H3 H 0 -13.035 -5.083 -1.735 44 M_ANJ_00001 H4 H 0 -10.818 -5.156 -2.605 45 M_ANJ_00001 H5 H 0 -9.584 -3.244 -2.733 46 M_ANJ_00001 H9 H 0 -8.888 1.145 -3.375 47 M_ANJ_00001 H10 H 0 -8.273 1.955 -1.383 48 M_ANJ_00001 H111 H 0 -7.038 0.868 0.228 49 M_ANJ_00001 H112 H 0 -6.774 -0.363 -0.759 50 M_ANJ_00001 H113 H 0 -8.252 -0.076 -0.216 51 M_ANJ_00001 H13 H 0 -4.308 2.482 -2.909 52 M_ANJ_00001 H14 H 0 -5.555 3.260 -5.409 53 M_ANJ_00001 H15 H 0 -4.842 0.580 -4.528 54 M_ANJ_00001 H161 H 0 -5.647 -0.212 -6.568 55 M_ANJ_00001 H162 H 0 -4.464 0.819 -6.877 56 M_ANJ_00001 H163 H 0 -5.987 1.275 -7.053 57 M_ANJ_00001 H181 H 0 -3.698 4.662 -3.809 58 M_ANJ_00001 H182 H 0 -5.220 5.116 -3.632 59 M_ANJ_00001 H191 H 0 -3.477 4.419 -1.511 60 M_ANJ_00001 H192 H 0 -5.016 4.801 -1.306 61 M_ANJ_00001 H201 H 0 -4.541 7.020 -2.196 62 M_ANJ_00001 H202 H 0 -3.765 6.735 -0.824 63 M_ANJ_00001 H211 H 0 -1.795 6.235 -1.997 64 M_ANJ_00001 H212 H 0 -2.557 6.381 -3.394 65 M_ANJ_00001 H221 H 0 -2.107 8.639 -1.613 66 M_ANJ_00001 H222 H 0 -2.780 8.760 -3.058 67 M_ANJ_00001 H231 H 0 -0.563 9.486 -3.146 68 M_ANJ_00001 H232 H 0 -0.732 8.184 -4.061 69 M_ANJ_00001 H233 H 0 -0.059 8.063 -2.614 70 M_ANJ_00001 H25 H 0 -1.377 3.701 -5.609 71 M_ANJ_00001 H261 H 0 -1.618 1.945 -7.908 72 M_ANJ_00001 H262 H 0 -0.303 2.084 -7.008 73 M_ANJ_00001 H263 H 0 -1.628 1.434 -6.392 74 M_ANJ_00001 H271 H 0 -1.834 4.751 -8.193 75 M_ANJ_00001 H272 H 0 -0.365 4.643 -7.560 76 M_ANJ_00001 H281 H 0 -1.278 6.756 -7.111 77 M_ANJ_00001 H282 H 0 -1.055 5.962 -5.740 78 M_ANJ_00001 H283 H 0 -2.521 6.070 -6.372 79 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ANJ_00001 O1 C1 DOUB 1 M_ANJ_00001 O2 C7 SING 2 M_ANJ_00001 O2 HO2 SING 3 M_ANJ_00001 O3 C8 DOUB 4 M_ANJ_00001 O4 C10 SING 5 M_ANJ_00001 O4 C12 SING 6 M_ANJ_00001 O5 C12 DOUB 7 M_ANJ_00001 O6 C15 SING 8 M_ANJ_00001 O6 C17 SING 9 M_ANJ_00001 O7 C17 DOUB 10 M_ANJ_00001 O8 C14 SING 11 M_ANJ_00001 O8 C24 SING 12 M_ANJ_00001 O9 C24 DOUB 13 M_ANJ_00001 N1 C1 SING 14 M_ANJ_00001 N1 C2 SING 15 M_ANJ_00001 N1 HN1 SING 16 M_ANJ_00001 N2 C8 SING 17 M_ANJ_00001 N2 C9 SING 18 M_ANJ_00001 N2 HN2 SING 19 M_ANJ_00001 C1 H1 SING 20 M_ANJ_00001 C2 C3 DOUB 21 M_ANJ_00001 C2 C7 SING 22 M_ANJ_00001 C3 C4 SING 23 M_ANJ_00001 C3 H3 SING 24 M_ANJ_00001 C4 C5 DOUB 25 M_ANJ_00001 C4 H4 SING 26 M_ANJ_00001 C5 C6 SING 27 M_ANJ_00001 C5 H5 SING 28 M_ANJ_00001 C6 C7 DOUB 29 M_ANJ_00001 C6 C8 SING 30 M_ANJ_00001 C9 C10 SING 31 M_ANJ_00001 C9 C17 SING 32 M_ANJ_00001 C9 H9 SING 33 M_ANJ_00001 C10 C11 SING 34 M_ANJ_00001 C10 H10 SING 35 M_ANJ_00001 C11 H111 SING 36 M_ANJ_00001 C11 H112 SING 37 M_ANJ_00001 C11 H113 SING 38 M_ANJ_00001 C12 C13 SING 39 M_ANJ_00001 C13 C14 SING 40 M_ANJ_00001 C13 C18 SING 41 M_ANJ_00001 C13 H13 SING 42 M_ANJ_00001 C14 C15 SING 43 M_ANJ_00001 C14 H14 SING 44 M_ANJ_00001 C15 C16 SING 45 M_ANJ_00001 C15 H15 SING 46 M_ANJ_00001 C16 H161 SING 47 M_ANJ_00001 C16 H162 SING 48 M_ANJ_00001 C16 H163 SING 49 M_ANJ_00001 C18 C19 SING 50 M_ANJ_00001 C18 H181 SING 51 M_ANJ_00001 C18 H182 SING 52 M_ANJ_00001 C19 C20 SING 53 M_ANJ_00001 C19 H191 SING 54 M_ANJ_00001 C19 H192 SING 55 M_ANJ_00001 C20 C21 SING 56 M_ANJ_00001 C20 H201 SING 57 M_ANJ_00001 C20 H202 SING 58 M_ANJ_00001 C21 C22 SING 59 M_ANJ_00001 C21 H211 SING 60 M_ANJ_00001 C21 H212 SING 61 M_ANJ_00001 C22 C23 SING 62 M_ANJ_00001 C22 H221 SING 63 M_ANJ_00001 C22 H222 SING 64 M_ANJ_00001 C23 H231 SING 65 M_ANJ_00001 C23 H232 SING 66 M_ANJ_00001 C23 H233 SING 67 M_ANJ_00001 C24 C25 SING 68 M_ANJ_00001 C25 C26 SING 69 M_ANJ_00001 C25 C27 SING 70 M_ANJ_00001 C25 H25 SING 71 M_ANJ_00001 C26 H261 SING 72 M_ANJ_00001 C26 H262 SING 73 M_ANJ_00001 C26 H263 SING 74 M_ANJ_00001 C27 C28 SING 75 M_ANJ_00001 C27 H271 SING 76 M_ANJ_00001 C27 H272 SING 77 M_ANJ_00001 C28 H281 SING 78 M_ANJ_00001 C28 H282 SING 79 M_ANJ_00001 C28 H283 SING 80 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ANJ_00001 SMILES 'CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)CC' M_ANJ_00001 SMILES_CANONICAL ;CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)[C@@H](C)CC ; M_ANJ_00001 InChI ;InChI=1S/C28H40N2O9/c1-6-8-9-10-12-20-24(39-26(34)16(3)7-2)18(5)38-28(36)22(17(4)37-27(20)35)30-25(33)19-13-11-14-21(23(19)32)29-15-31/h11,13-18,20,22,24,32H,6-10,12H2,1-5H3,(H,29,31)(H,30,33)/t16-,17+,18-,20+,22-,24-/m0/s1 ; M_ANJ_00001 InChIKey UPHOMQADKXDOFD-UKHQZXFMSA-N # _pdbx_chem_comp_model_audit.model_id M_ANJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ANL_00001 # _pdbx_chem_comp_model.id M_ANL_00001 _pdbx_chem_comp_model.comp_id ANL # _pdbx_chem_comp_model_reference.model_id M_ANL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZAGQAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ANL_00001 experiment_temperature 295.0 M_ANL_00001 publication_doi '10.1016/0277-5387(94)00473-R' M_ANL_00001 r_factor 2.0 M_ANL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ANL_00001 C1 C 0 3.587 8.346 10.002 1 M_ANL_00001 C2 C 0 4.520 8.358 11.006 2 M_ANL_00001 C3 C 0 4.163 8.391 12.319 3 M_ANL_00001 C4 C 0 2.826 8.404 12.706 4 M_ANL_00001 C5 C 0 1.889 8.400 11.727 5 M_ANL_00001 C6 C 0 2.236 8.379 10.405 6 M_ANL_00001 N N 0 3.972 8.326 8.697 7 M_ANL_00001 H2 H 0 5.442 8.342 10.774 8 M_ANL_00001 H3 H 0 4.839 8.403 12.986 9 M_ANL_00001 H4 H 0 2.578 8.417 13.619 10 M_ANL_00001 H5 H 0 0.970 8.411 11.969 11 M_ANL_00001 H6 H 0 1.554 8.388 9.744 12 M_ANL_00001 HN1 H 0 4.763 8.526 8.242 13 M_ANL_00001 HN2 H 0 3.213 8.451 8.070 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ANL_00001 C1 C2 DOUB 1 M_ANL_00001 C1 C6 SING 2 M_ANL_00001 C1 N SING 3 M_ANL_00001 C2 C3 SING 4 M_ANL_00001 C2 H2 SING 5 M_ANL_00001 C3 C4 DOUB 6 M_ANL_00001 C3 H3 SING 7 M_ANL_00001 C4 C5 SING 8 M_ANL_00001 C4 H4 SING 9 M_ANL_00001 C5 C6 DOUB 10 M_ANL_00001 C5 H5 SING 11 M_ANL_00001 C6 H6 SING 12 M_ANL_00001 N HN1 SING 13 M_ANL_00001 N HN2 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ANL_00001 SMILES 'c1ccc(cc1)N' M_ANL_00001 SMILES_CANONICAL 'c1ccc(cc1)N' M_ANL_00001 InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 M_ANL_00001 InChIKey PAYRUJLWNCNPSJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ANL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ANN_00001 # _pdbx_chem_comp_model.id M_ANN_00001 _pdbx_chem_comp_model.comp_id ANN # _pdbx_chem_comp_model_reference.model_id M_ANN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ANISIC04 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ANN_00001 experiment_temperature 100.0 M_ANN_00001 publication_doi 10.1021/cg101540y M_ANN_00001 r_factor 1.8 M_ANN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ANN_00001 C8 C 0 -0.817 3.809 0.407 1 M_ANN_00001 O3 O 0 -1.083 4.959 1.217 2 M_ANN_00001 C5 C 0 -0.636 4.948 2.492 3 M_ANN_00001 C6 C 0 -0.876 6.120 3.228 4 M_ANN_00001 C7 C 0 -0.463 6.205 4.548 5 M_ANN_00001 C2 C 0 0.204 5.128 5.155 6 M_ANN_00001 C3 C 0 0.434 3.963 4.419 7 M_ANN_00001 C4 C 0 0.022 3.863 3.091 8 M_ANN_00001 C1 C 0 0.704 5.271 6.534 9 M_ANN_00001 O1 O 0 1.309 4.213 7.028 10 M_ANN_00001 O2 O 0 0.577 6.330 7.169 11 M_ANN_00001 H81 H 0 0.231 3.667 0.340 12 M_ANN_00001 H82 H 0 -1.317 2.960 0.795 13 M_ANN_00001 H83 H 0 -1.215 4.017 -0.552 14 M_ANN_00001 H6 H 0 -1.407 6.946 2.786 15 M_ANN_00001 H7 H 0 -0.666 7.098 5.113 16 M_ANN_00001 H3 H 0 0.971 3.153 4.883 17 M_ANN_00001 H4 H 0 0.236 2.969 2.531 18 M_ANN_00001 HO1 H 0 1.658 4.407 7.909 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ANN_00001 C8 O3 SING 1 M_ANN_00001 C8 H81 SING 2 M_ANN_00001 C8 H82 SING 3 M_ANN_00001 C8 H83 SING 4 M_ANN_00001 O3 C5 SING 5 M_ANN_00001 C5 C6 DOUB 6 M_ANN_00001 C5 C4 SING 7 M_ANN_00001 C6 C7 SING 8 M_ANN_00001 C6 H6 SING 9 M_ANN_00001 C7 C2 DOUB 10 M_ANN_00001 C7 H7 SING 11 M_ANN_00001 C2 C3 SING 12 M_ANN_00001 C2 C1 SING 13 M_ANN_00001 C3 C4 DOUB 14 M_ANN_00001 C3 H3 SING 15 M_ANN_00001 C4 H4 SING 16 M_ANN_00001 C1 O1 SING 17 M_ANN_00001 C1 O2 DOUB 18 M_ANN_00001 O1 HO1 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ANN_00001 SMILES 'COc1ccc(cc1)C(=O)O' M_ANN_00001 SMILES_CANONICAL 'COc1ccc(cc1)C(=O)O' M_ANN_00001 InChI 'InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)' M_ANN_00001 InChIKey ZEYHEAKUIGZSGI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ANN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ANO_00001 # _pdbx_chem_comp_model.id M_ANO_00001 _pdbx_chem_comp_model.comp_id ANO # _pdbx_chem_comp_model_reference.model_id M_ANO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SAZVAQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ANO_00001 experiment_temperature 295.0 M_ANO_00001 publication_doi 10.1107/S010827019800804X M_ANO_00001 r_factor 3.2 M_ANO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ANO_00001 C1 C 0 -5.391 -8.180 -5.134 1 M_ANO_00001 C2 C 0 -5.887 -9.307 -4.241 2 M_ANO_00001 C3 C 0 -7.374 -9.317 -4.155 3 M_ANO_00001 O3 O 0 -8.005 -10.349 -4.208 4 M_ANO_00001 C4 C 0 -8.019 -8.003 -3.953 5 M_ANO_00001 C5 C 0 -7.440 -6.840 -4.771 6 M_ANO_00001 C6 C 0 -8.056 -5.524 -4.313 7 M_ANO_00001 C7 C 0 -7.563 -5.091 -2.947 8 M_ANO_00001 C8 C 0 -6.039 -5.023 -2.888 9 M_ANO_00001 C9 C 0 -5.416 -6.365 -3.329 10 M_ANO_00001 C10 C 0 -5.897 -6.794 -4.743 11 M_ANO_00001 C11 C 0 -3.888 -6.368 -3.174 12 M_ANO_00001 C12 C 0 -3.401 -5.921 -1.790 13 M_ANO_00001 C13 C 0 -4.002 -4.572 -1.440 14 M_ANO_00001 C14 C 0 -5.533 -4.689 -1.501 15 M_ANO_00001 C15 C 0 -6.030 -3.459 -0.745 16 M_ANO_00001 C16 C 0 -5.051 -3.349 0.421 17 M_ANO_00001 C17 C 0 -3.802 -4.084 -0.018 18 M_ANO_00001 O17 O 0 -2.812 -4.241 0.658 19 M_ANO_00001 C18 C 0 -3.429 -3.452 -2.325 20 M_ANO_00001 C19 C 0 -5.395 -5.819 -5.821 21 M_ANO_00001 H11 H 0 -5.664 -8.363 -6.046 22 M_ANO_00001 H12 H 0 -4.421 -8.172 -5.114 23 M_ANO_00001 H21 H 0 -5.516 -9.201 -3.352 24 M_ANO_00001 H22 H 0 -5.581 -10.157 -4.595 25 M_ANO_00001 H41 H 0 -8.961 -8.090 -4.170 26 M_ANO_00001 H42 H 0 -7.957 -7.774 -3.013 27 M_ANO_00001 H5 H 0 -7.710 -6.979 -5.704 28 M_ANO_00001 H61 H 0 -7.844 -4.833 -4.960 29 M_ANO_00001 H62 H 0 -9.022 -5.618 -4.286 30 M_ANO_00001 H71 H 0 -7.931 -4.219 -2.737 31 M_ANO_00001 H72 H 0 -7.881 -5.718 -2.279 32 M_ANO_00001 H8 H 0 -5.736 -4.324 -3.504 33 M_ANO_00001 H9 H 0 -5.756 -7.042 -2.707 34 M_ANO_00001 H111 H 0 -3.506 -5.781 -3.844 35 M_ANO_00001 H112 H 0 -3.558 -7.264 -3.346 36 M_ANO_00001 H121 H 0 -3.661 -6.577 -1.125 37 M_ANO_00001 H122 H 0 -2.433 -5.857 -1.789 38 M_ANO_00001 H14 H 0 -5.765 -5.459 -0.940 39 M_ANO_00001 H151 H 0 -5.997 -2.668 -1.306 40 M_ANO_00001 H152 H 0 -6.938 -3.586 -0.429 41 M_ANO_00001 H161 H 0 -4.851 -2.419 0.611 42 M_ANO_00001 H162 H 0 -5.424 -3.757 1.218 43 M_ANO_00001 H181 H 0 -3.828 -2.614 -2.078 44 M_ANO_00001 H182 H 0 -3.624 -3.640 -3.246 45 M_ANO_00001 H183 H 0 -2.478 -3.402 -2.203 46 M_ANO_00001 H191 H 0 -5.692 -4.931 -5.612 47 M_ANO_00001 H192 H 0 -5.744 -6.082 -6.676 48 M_ANO_00001 H193 H 0 -4.436 -5.838 -5.847 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ANO_00001 C1 C2 SING 1 M_ANO_00001 C1 C10 SING 2 M_ANO_00001 C1 H11 SING 3 M_ANO_00001 C1 H12 SING 4 M_ANO_00001 C2 C3 SING 5 M_ANO_00001 C2 H21 SING 6 M_ANO_00001 C2 H22 SING 7 M_ANO_00001 C3 O3 DOUB 8 M_ANO_00001 C3 C4 SING 9 M_ANO_00001 C4 C5 SING 10 M_ANO_00001 C4 H41 SING 11 M_ANO_00001 C4 H42 SING 12 M_ANO_00001 C5 C6 SING 13 M_ANO_00001 C5 C10 SING 14 M_ANO_00001 C5 H5 SING 15 M_ANO_00001 C6 C7 SING 16 M_ANO_00001 C6 H61 SING 17 M_ANO_00001 C6 H62 SING 18 M_ANO_00001 C7 C8 SING 19 M_ANO_00001 C7 H71 SING 20 M_ANO_00001 C7 H72 SING 21 M_ANO_00001 C8 C9 SING 22 M_ANO_00001 C8 C14 SING 23 M_ANO_00001 C8 H8 SING 24 M_ANO_00001 C9 C10 SING 25 M_ANO_00001 C9 C11 SING 26 M_ANO_00001 C9 H9 SING 27 M_ANO_00001 C10 C19 SING 28 M_ANO_00001 C11 C12 SING 29 M_ANO_00001 C11 H111 SING 30 M_ANO_00001 C11 H112 SING 31 M_ANO_00001 C12 C13 SING 32 M_ANO_00001 C12 H121 SING 33 M_ANO_00001 C12 H122 SING 34 M_ANO_00001 C13 C14 SING 35 M_ANO_00001 C13 C17 SING 36 M_ANO_00001 C13 C18 SING 37 M_ANO_00001 C14 C15 SING 38 M_ANO_00001 C14 H14 SING 39 M_ANO_00001 C15 C16 SING 40 M_ANO_00001 C15 H151 SING 41 M_ANO_00001 C15 H152 SING 42 M_ANO_00001 C16 C17 SING 43 M_ANO_00001 C16 H161 SING 44 M_ANO_00001 C16 H162 SING 45 M_ANO_00001 C17 O17 DOUB 46 M_ANO_00001 C18 H181 SING 47 M_ANO_00001 C18 H182 SING 48 M_ANO_00001 C18 H183 SING 49 M_ANO_00001 C19 H191 SING 50 M_ANO_00001 C19 H192 SING 51 M_ANO_00001 C19 H193 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ANO_00001 SMILES 'CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C' M_ANO_00001 SMILES_CANONICAL 'C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C' M_ANO_00001 InChI ;InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1 ; M_ANO_00001 InChIKey RAJWOBJTTGJROA-QJISAEMRSA-N # _pdbx_chem_comp_model_audit.model_id M_ANO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ANQ_00001 # _pdbx_chem_comp_model.id M_ANQ_00001 _pdbx_chem_comp_model.comp_id ANQ # _pdbx_chem_comp_model_reference.model_id M_ANQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACNAQU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ANQ_00001 experiment_temperature 295.0 M_ANQ_00001 publication_doi 10.1107/S0365110X63002073 M_ANQ_00001 r_factor 11.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ANQ_00001 O1 O 0 -1.146 4.841 1.760 1 M_ANQ_00001 C1 C 0 -1.920 4.201 1.140 2 M_ANQ_00001 C81 C 0 -3.314 4.544 0.774 3 M_ANQ_00001 C8 C 0 -4.078 5.662 0.974 4 M_ANQ_00001 C82 C 0 -3.838 3.391 0.142 5 M_ANQ_00001 C21 C 0 -2.915 2.333 -0.019 6 M_ANQ_00001 C2 C 0 -1.678 2.767 0.655 7 M_ANQ_00001 O2 O 0 -0.650 2.174 0.859 8 M_ANQ_00001 C3 C 0 -3.323 1.153 -0.551 9 M_ANQ_00001 C51 C 0 -5.126 3.353 -0.420 10 M_ANQ_00001 C6 C 0 -5.943 4.479 -0.239 11 M_ANQ_00001 C7 C 0 -5.430 5.540 0.454 12 M_ANQ_00001 C5 C 0 -5.537 2.165 -1.009 13 M_ANQ_00001 C4 C 0 -4.681 1.099 -1.063 14 M_ANQ_00001 H8 H 0 -3.711 6.548 1.471 15 M_ANQ_00001 H3 H 0 -2.669 0.295 -0.591 16 M_ANQ_00001 H6 H 0 -6.948 4.507 -0.635 17 M_ANQ_00001 H7 H 0 -6.095 6.372 0.634 18 M_ANQ_00001 H5 H 0 -6.531 2.083 -1.424 19 M_ANQ_00001 H4 H 0 -5.031 0.178 -1.505 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ANQ_00001 O1 C1 DOUB 1 M_ANQ_00001 C1 C81 SING 2 M_ANQ_00001 C1 C2 SING 3 M_ANQ_00001 C81 C8 DOUB 4 M_ANQ_00001 C81 C82 SING 5 M_ANQ_00001 C8 C7 SING 6 M_ANQ_00001 C8 H8 SING 7 M_ANQ_00001 C82 C21 SING 8 M_ANQ_00001 C82 C51 DOUB 9 M_ANQ_00001 C21 C2 SING 10 M_ANQ_00001 C21 C3 DOUB 11 M_ANQ_00001 C2 O2 DOUB 12 M_ANQ_00001 C3 C4 SING 13 M_ANQ_00001 C3 H3 SING 14 M_ANQ_00001 C51 C6 SING 15 M_ANQ_00001 C51 C5 SING 16 M_ANQ_00001 C6 C7 DOUB 17 M_ANQ_00001 C6 H6 SING 18 M_ANQ_00001 C7 H7 SING 19 M_ANQ_00001 C5 C4 DOUB 20 M_ANQ_00001 C5 H5 SING 21 M_ANQ_00001 C4 H4 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ANQ_00001 SMILES 'c1cc2cccc3c2c(c1)C(=O)C3=O' M_ANQ_00001 SMILES_CANONICAL 'c1cc2cccc3c2c(c1)C(=O)C3=O' M_ANQ_00001 InChI 'InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H' M_ANQ_00001 InChIKey AFPRJLBZLPBTPZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ANQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AOI_00001 # _pdbx_chem_comp_model.id M_AOI_00001 _pdbx_chem_comp_model.comp_id AOI # _pdbx_chem_comp_model_reference.model_id M_AOI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CUTBID # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AOI_00001 experiment_temperature 180.0 M_AOI_00001 publication_doi 10.1073/pnas.0915142107 M_AOI_00001 r_factor 3.92 M_AOI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AOI_00001 C1 C 0 4.715 15.885 11.588 1 M_AOI_00001 C2 C 0 4.395 15.496 10.142 2 M_AOI_00001 C3 C 0 5.642 15.356 9.278 3 M_AOI_00001 O3 O 0 6.259 16.642 9.028 4 M_AOI_00001 C4 C 0 6.685 14.462 9.941 5 M_AOI_00001 C5 C 0 6.985 14.890 11.386 6 M_AOI_00001 C6 C 0 8.108 14.057 11.999 7 M_AOI_00001 C7 C 0 8.484 14.580 13.378 8 M_AOI_00001 C8 C 0 7.276 14.655 14.312 9 M_AOI_00001 C9 C 0 6.119 15.465 13.663 10 M_AOI_00001 C10 C 0 5.710 14.913 12.269 11 M_AOI_00001 C11 C 0 4.929 15.608 14.636 12 M_AOI_00001 C12 C 0 5.332 16.230 15.980 13 M_AOI_00001 C13 C 0 6.454 15.423 16.609 14 M_AOI_00001 C14 C 0 7.639 15.333 15.629 15 M_AOI_00001 C15 C 0 8.794 14.810 16.497 16 M_AOI_00001 C16 C 0 8.603 15.601 17.807 17 M_AOI_00001 C17 C 0 7.140 16.041 17.816 18 M_AOI_00001 O17 O 0 6.633 16.772 18.640 19 M_AOI_00001 C18 C 0 5.951 14.048 17.109 20 M_AOI_00001 C19 C 0 5.057 13.523 12.401 21 M_AOI_00001 H1 H 0 3.874 15.902 12.110 22 M_AOI_00001 H2 H 0 5.098 16.798 11.600 23 M_AOI_00001 H3 H 0 3.903 14.638 10.141 24 M_AOI_00001 H4 H 0 3.805 16.185 9.747 25 M_AOI_00001 H5 H 0 5.381 14.949 8.403 26 M_AOI_00001 H6 H 0 5.695 17.251 9.148 27 M_AOI_00001 H7 H 0 7.522 14.492 9.413 28 M_AOI_00001 H8 H 0 6.359 13.527 9.940 29 M_AOI_00001 H9 H 0 7.319 15.831 11.341 30 M_AOI_00001 H10 H 0 8.901 14.087 11.407 31 M_AOI_00001 H11 H 0 7.815 13.115 12.073 32 M_AOI_00001 H12 H 0 8.882 15.481 13.286 33 M_AOI_00001 H13 H 0 9.167 13.984 13.776 34 M_AOI_00001 H14 H 0 6.955 13.728 14.503 35 M_AOI_00001 H15 H 0 6.471 16.387 13.511 36 M_AOI_00001 H16 H 0 4.536 14.713 14.799 37 M_AOI_00001 H17 H 0 4.233 16.172 14.214 38 M_AOI_00001 H18 H 0 5.631 17.163 15.839 39 M_AOI_00001 H19 H 0 4.551 16.245 16.588 40 M_AOI_00001 H20 H 0 7.875 16.277 15.396 41 M_AOI_00001 H21 H 0 9.671 15.006 16.082 42 M_AOI_00001 H22 H 0 8.715 13.835 16.651 43 M_AOI_00001 H23 H 0 8.800 15.029 18.591 44 M_AOI_00001 H24 H 0 9.204 16.387 17.829 45 M_AOI_00001 H25 H 0 6.713 13.513 17.413 46 M_AOI_00001 H26 H 0 5.327 14.179 17.853 47 M_AOI_00001 H27 H 0 5.494 13.582 16.379 48 M_AOI_00001 H28 H 0 4.245 13.593 12.946 49 M_AOI_00001 H29 H 0 4.825 13.186 11.510 50 M_AOI_00001 H30 H 0 5.686 12.906 12.830 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AOI_00001 C19 C10 SING 1 M_AOI_00001 C18 C13 SING 2 M_AOI_00001 C2 C1 SING 3 M_AOI_00001 C2 C3 SING 4 M_AOI_00001 C11 C12 SING 5 M_AOI_00001 C11 C9 SING 6 M_AOI_00001 C1 C10 SING 7 M_AOI_00001 C12 C13 SING 8 M_AOI_00001 C10 C9 SING 9 M_AOI_00001 C10 C5 SING 10 M_AOI_00001 C13 C17 SING 11 M_AOI_00001 C13 C14 SING 12 M_AOI_00001 C3 C4 SING 13 M_AOI_00001 C3 O3 SING 14 M_AOI_00001 C9 C8 SING 15 M_AOI_00001 O17 C17 DOUB 16 M_AOI_00001 C17 C16 SING 17 M_AOI_00001 C4 C5 SING 18 M_AOI_00001 C8 C14 SING 19 M_AOI_00001 C8 C7 SING 20 M_AOI_00001 C5 C6 SING 21 M_AOI_00001 C14 C15 SING 22 M_AOI_00001 C6 C7 SING 23 M_AOI_00001 C16 C15 SING 24 M_AOI_00001 C1 H1 SING 25 M_AOI_00001 C1 H2 SING 26 M_AOI_00001 C2 H3 SING 27 M_AOI_00001 C2 H4 SING 28 M_AOI_00001 C3 H5 SING 29 M_AOI_00001 O3 H6 SING 30 M_AOI_00001 C4 H7 SING 31 M_AOI_00001 C4 H8 SING 32 M_AOI_00001 C5 H9 SING 33 M_AOI_00001 C6 H10 SING 34 M_AOI_00001 C6 H11 SING 35 M_AOI_00001 C7 H12 SING 36 M_AOI_00001 C7 H13 SING 37 M_AOI_00001 C8 H14 SING 38 M_AOI_00001 C9 H15 SING 39 M_AOI_00001 C11 H16 SING 40 M_AOI_00001 C11 H17 SING 41 M_AOI_00001 C12 H18 SING 42 M_AOI_00001 C12 H19 SING 43 M_AOI_00001 C14 H20 SING 44 M_AOI_00001 C15 H21 SING 45 M_AOI_00001 C15 H22 SING 46 M_AOI_00001 C16 H23 SING 47 M_AOI_00001 C16 H24 SING 48 M_AOI_00001 C18 H25 SING 49 M_AOI_00001 C18 H26 SING 50 M_AOI_00001 C18 H27 SING 51 M_AOI_00001 C19 H28 SING 52 M_AOI_00001 C19 H29 SING 53 M_AOI_00001 C19 H30 SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AOI_00001 SMILES 'CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O' M_AOI_00001 SMILES_CANONICAL 'C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O' M_AOI_00001 InChI ;InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 ; M_AOI_00001 InChIKey QGXBDMJGAMFCBF-HLUDHZFRSA-N # _pdbx_chem_comp_model_audit.model_id M_AOI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AOM_00001 # _pdbx_chem_comp_model.id M_AOM_00001 _pdbx_chem_comp_model.comp_id AOM # _pdbx_chem_comp_model_reference.model_id M_AOM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DHANDR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AOM_00001 experiment_temperature 295.0 M_AOM_00001 publication_doi None M_AOM_00001 r_factor 5.4 M_AOM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AOM_00001 C1 C 0 2.411 -2.248 10.700 1 M_AOM_00001 C10 C 0 2.028 -0.840 11.170 2 M_AOM_00001 C11 C 0 3.197 -1.259 13.443 3 M_AOM_00001 C12 C 0 3.058 -1.236 14.994 4 M_AOM_00001 C13 C 0 2.593 0.126 15.476 5 M_AOM_00001 C14 C 0 1.252 0.437 14.779 6 M_AOM_00001 C15 C 0 0.697 1.633 15.585 7 M_AOM_00001 C16 C 0 1.222 1.377 17.036 8 M_AOM_00001 C17 C 0 2.128 0.156 16.939 9 M_AOM_00001 C18 C 0 3.657 1.204 15.242 10 M_AOM_00001 C19 C 0 3.088 0.169 10.690 11 M_AOM_00001 C2 C 0 2.370 -2.409 9.159 12 M_AOM_00001 C3 C 0 1.021 -2.004 8.581 13 M_AOM_00001 C4 C 0 0.066 0.790 11.085 14 M_AOM_00001 C5 C 0 0.624 -0.531 10.578 15 M_AOM_00001 C6 C 0 0.602 -0.623 9.049 16 M_AOM_00001 C7 C 0 0.009 0.839 12.610 17 M_AOM_00001 C8 C 0 1.363 0.521 13.258 18 M_AOM_00001 C9 C 0 1.899 -0.828 12.720 19 M_AOM_00001 O3 O 0 1.055 -2.072 7.136 20 M_AOM_00001 O17 O 0 3.162 0.237 17.931 21 M_AOM_00001 HC11 H 0 1.707 -2.991 11.026 22 M_AOM_00001 HC12 H 0 3.375 -2.557 11.016 23 M_AOM_00001 H111 H 0 3.500 -2.352 13.220 24 M_AOM_00001 H112 H 0 4.033 -0.729 13.109 25 M_AOM_00001 H121 H 0 2.339 -2.061 15.308 26 M_AOM_00001 H122 H 0 3.965 -1.590 15.385 27 M_AOM_00001 H14C H 0 0.655 -0.380 14.978 28 M_AOM_00001 H151 H 0 -0.261 1.883 15.590 29 M_AOM_00001 H152 H 0 1.001 2.636 15.179 30 M_AOM_00001 H161 H 0 1.774 2.208 17.318 31 M_AOM_00001 H162 H 0 0.404 1.316 17.833 32 M_AOM_00001 H17C H 0 1.644 -0.655 17.008 33 M_AOM_00001 H181 H 0 3.306 2.225 15.382 34 M_AOM_00001 H182 H 0 3.934 1.406 14.290 35 M_AOM_00001 H183 H 0 4.470 0.988 15.715 36 M_AOM_00001 H191 H 0 3.032 1.153 11.005 37 M_AOM_00001 H192 H 0 3.133 0.348 9.700 38 M_AOM_00001 H193 H 0 4.035 -0.231 10.864 39 M_AOM_00001 HC21 H 0 2.524 -3.501 8.993 40 M_AOM_00001 HC22 H 0 3.127 -1.803 8.679 41 M_AOM_00001 HC3 H 0 0.334 -2.789 8.838 42 M_AOM_00001 HC41 H 0 -0.885 0.978 10.596 43 M_AOM_00001 HC42 H 0 0.646 1.701 10.765 44 M_AOM_00001 HC5 H 0 -0.041 -1.401 10.926 45 M_AOM_00001 HC61 H 0 1.230 0.119 8.676 46 M_AOM_00001 HC62 H 0 -0.329 -0.374 8.584 47 M_AOM_00001 HC71 H 0 -0.640 0.105 12.830 48 M_AOM_00001 HC72 H 0 -0.361 1.788 12.913 49 M_AOM_00001 HC8 H 0 2.004 1.332 13.024 50 M_AOM_00001 HC9 H 0 1.162 -1.622 12.894 51 M_AOM_00001 HO3 H 0 1.687 -1.642 6.662 52 M_AOM_00001 HO17 H 0 3.756 -0.454 17.907 53 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AOM_00001 C1 C10 SING 1 M_AOM_00001 C1 C2 SING 2 M_AOM_00001 C1 HC11 SING 3 M_AOM_00001 C1 HC12 SING 4 M_AOM_00001 C10 C19 SING 5 M_AOM_00001 C10 C5 SING 6 M_AOM_00001 C10 C9 SING 7 M_AOM_00001 C11 C12 SING 8 M_AOM_00001 C11 C9 SING 9 M_AOM_00001 C11 H111 SING 10 M_AOM_00001 C11 H112 SING 11 M_AOM_00001 C12 C13 SING 12 M_AOM_00001 C12 H121 SING 13 M_AOM_00001 C12 H122 SING 14 M_AOM_00001 C13 C14 SING 15 M_AOM_00001 C13 C17 SING 16 M_AOM_00001 C13 C18 SING 17 M_AOM_00001 C14 C15 SING 18 M_AOM_00001 C14 C8 SING 19 M_AOM_00001 C14 H14C SING 20 M_AOM_00001 C15 C16 SING 21 M_AOM_00001 C15 H151 SING 22 M_AOM_00001 C15 H152 SING 23 M_AOM_00001 C16 C17 SING 24 M_AOM_00001 C16 H161 SING 25 M_AOM_00001 C16 H162 SING 26 M_AOM_00001 C17 O17 SING 27 M_AOM_00001 C17 H17C SING 28 M_AOM_00001 C18 H181 SING 29 M_AOM_00001 C18 H182 SING 30 M_AOM_00001 C18 H183 SING 31 M_AOM_00001 C19 H191 SING 32 M_AOM_00001 C19 H192 SING 33 M_AOM_00001 C19 H193 SING 34 M_AOM_00001 C2 C3 SING 35 M_AOM_00001 C2 HC21 SING 36 M_AOM_00001 C2 HC22 SING 37 M_AOM_00001 C3 C4 SING 38 M_AOM_00001 C3 O3 SING 39 M_AOM_00001 C3 HC3 SING 40 M_AOM_00001 C4 C5 SING 41 M_AOM_00001 C4 HC41 SING 42 M_AOM_00001 C4 HC42 SING 43 M_AOM_00001 C5 C6 SING 44 M_AOM_00001 C5 HC5 SING 45 M_AOM_00001 C6 C7 SING 46 M_AOM_00001 C6 HC61 SING 47 M_AOM_00001 C6 HC62 SING 48 M_AOM_00001 C7 C8 SING 49 M_AOM_00001 C7 HC71 SING 50 M_AOM_00001 C7 HC72 SING 51 M_AOM_00001 C8 C9 SING 52 M_AOM_00001 C8 HC8 SING 53 M_AOM_00001 C9 HC9 SING 54 M_AOM_00001 O3 HO3 SING 55 M_AOM_00001 O17 HO17 SING 56 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AOM_00001 SMILES 'CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O' M_AOM_00001 SMILES_CANONICAL 'C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O' M_AOM_00001 InChI ;InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 ; M_AOM_00001 InChIKey CBMYJHIOYJEBSB-YSZCXEEOSA-N # _pdbx_chem_comp_model_audit.model_id M_AOM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AOQ_00001 # _pdbx_chem_comp_model.id M_AOQ_00001 _pdbx_chem_comp_model.comp_id AOQ # _pdbx_chem_comp_model_reference.model_id M_AOQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UMOMAL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AOQ_00001 experiment_temperature 293.0 M_AOQ_00001 publication_doi 10.1007/s10973-010-0685-0 M_AOQ_00001 r_factor 5.32 M_AOQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AOQ_00001 O1 O 0 -6.684 14.846 3.511 1 M_AOQ_00001 O2 O 0 -4.358 17.609 -0.380 2 M_AOQ_00001 C1 C 0 -6.124 15.452 2.616 3 M_AOQ_00001 C2 C 0 -4.873 16.188 2.856 4 M_AOQ_00001 C3 C 0 -4.368 16.911 1.849 5 M_AOQ_00001 C4 C 0 -4.912 16.941 0.477 6 M_AOQ_00001 C5 C 0 -6.660 16.103 -1.077 7 M_AOQ_00001 C6 C 0 -7.795 15.343 -1.300 8 M_AOQ_00001 C7 C 0 -8.370 14.640 -0.272 9 M_AOQ_00001 C8 C 0 -7.842 14.679 0.991 10 M_AOQ_00001 C9 C 0 -6.699 15.425 1.239 11 M_AOQ_00001 C10 C 0 -6.115 16.130 0.194 12 M_AOQ_00001 O6 O 0 -3.269 17.667 2.044 13 M_AOQ_00001 C11 C 0 -4.935 17.079 5.211 14 M_AOQ_00001 C12 C 0 -4.128 17.183 6.501 15 M_AOQ_00001 C13 C 0 -3.816 15.834 7.120 16 M_AOQ_00001 C14 C 0 -3.164 14.912 6.093 17 M_AOQ_00001 C15 C 0 -3.974 14.821 4.804 18 M_AOQ_00001 C16 C 0 -4.214 16.189 4.215 19 M_AOQ_00001 CL CL 0 -0.564 16.525 12.148 20 M_AOQ_00001 C17 C 0 -2.988 15.974 8.381 21 M_AOQ_00001 C18 C 0 -3.459 15.549 9.607 22 M_AOQ_00001 C19 C 0 -2.716 15.707 10.759 23 M_AOQ_00001 C20 C 0 -1.491 16.293 10.694 24 M_AOQ_00001 C21 C 0 -0.985 16.712 9.502 25 M_AOQ_00001 C22 C 0 -1.735 16.548 8.357 26 M_AOQ_00001 H1 H 0 -6.270 16.587 -1.770 27 M_AOQ_00001 H2 H 0 -8.172 15.310 -2.149 28 M_AOQ_00001 H3 H 0 -9.128 14.127 -0.435 29 M_AOQ_00001 H4 H 0 -8.249 14.207 1.681 30 M_AOQ_00001 H5 H 0 -3.030 18.103 1.303 31 M_AOQ_00001 H6 H 0 -5.055 17.964 4.830 32 M_AOQ_00001 H7 H 0 -5.811 16.710 5.404 33 M_AOQ_00001 H8 H 0 -3.295 17.645 6.315 34 M_AOQ_00001 H9 H 0 -4.624 17.716 7.141 35 M_AOQ_00001 H10 H 0 -4.670 15.426 7.375 36 M_AOQ_00001 H11 H 0 -2.275 15.242 5.887 37 M_AOQ_00001 H12 H 0 -3.071 14.026 6.475 38 M_AOQ_00001 H13 H 0 -3.497 14.272 4.162 39 M_AOQ_00001 H14 H 0 -4.826 14.394 4.988 40 M_AOQ_00001 H15 H 0 -3.327 16.587 4.086 41 M_AOQ_00001 H16 H 0 -4.296 15.149 9.657 42 M_AOQ_00001 H17 H 0 -3.052 15.411 11.575 43 M_AOQ_00001 H18 H 0 -0.144 17.105 9.460 44 M_AOQ_00001 H19 H 0 -1.385 16.833 7.545 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AOQ_00001 C7 C8 DOUB 1 M_AOQ_00001 C7 C6 SING 2 M_AOQ_00001 C8 C9 SING 3 M_AOQ_00001 O1 C1 DOUB 4 M_AOQ_00001 C6 C5 DOUB 5 M_AOQ_00001 C9 C1 SING 6 M_AOQ_00001 C9 C10 DOUB 7 M_AOQ_00001 C1 C2 SING 8 M_AOQ_00001 C11 C12 SING 9 M_AOQ_00001 C11 C16 SING 10 M_AOQ_00001 C12 C13 SING 11 M_AOQ_00001 C5 C10 SING 12 M_AOQ_00001 C18 C19 DOUB 13 M_AOQ_00001 C18 C17 SING 14 M_AOQ_00001 C13 C17 SING 15 M_AOQ_00001 C13 C14 SING 16 M_AOQ_00001 C10 C4 SING 17 M_AOQ_00001 C19 C20 SING 18 M_AOQ_00001 C17 C22 DOUB 19 M_AOQ_00001 C20 C21 DOUB 20 M_AOQ_00001 C20 CL SING 21 M_AOQ_00001 C2 C16 SING 22 M_AOQ_00001 C2 C3 DOUB 23 M_AOQ_00001 C22 C21 SING 24 M_AOQ_00001 C16 C15 SING 25 M_AOQ_00001 C15 C14 SING 26 M_AOQ_00001 C4 C3 SING 27 M_AOQ_00001 C4 O2 DOUB 28 M_AOQ_00001 C3 O6 SING 29 M_AOQ_00001 C5 H1 SING 30 M_AOQ_00001 C6 H2 SING 31 M_AOQ_00001 C7 H3 SING 32 M_AOQ_00001 C8 H4 SING 33 M_AOQ_00001 O6 H5 SING 34 M_AOQ_00001 C11 H6 SING 35 M_AOQ_00001 C11 H7 SING 36 M_AOQ_00001 C12 H8 SING 37 M_AOQ_00001 C12 H9 SING 38 M_AOQ_00001 C13 H10 SING 39 M_AOQ_00001 C14 H11 SING 40 M_AOQ_00001 C14 H12 SING 41 M_AOQ_00001 C15 H13 SING 42 M_AOQ_00001 C15 H14 SING 43 M_AOQ_00001 C16 H15 SING 44 M_AOQ_00001 C18 H16 SING 45 M_AOQ_00001 C19 H17 SING 46 M_AOQ_00001 C21 H18 SING 47 M_AOQ_00001 C22 H19 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AOQ_00001 SMILES 'c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)c4ccc(cc4)Cl' M_AOQ_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)c4ccc(cc4)Cl' M_AOQ_00001 InChI ;InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15- ; M_AOQ_00001 InChIKey KUCQYCKVKVOKAY-CTYIDZIISA-N # _pdbx_chem_comp_model_audit.model_id M_AOQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AOX_00001 # _pdbx_chem_comp_model.id M_AOX_00001 _pdbx_chem_comp_model.comp_id AOX # _pdbx_chem_comp_model_reference.model_id M_AOX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ANDRON10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AOX_00001 experiment_temperature 295.0 M_AOX_00001 publication_doi 10.1107/S0567740871004382 M_AOX_00001 r_factor 6.4 M_AOX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AOX_00001 C1 C 0 -2.078 -4.842 -3.139 1 M_AOX_00001 C2 C 0 -2.375 -3.347 -3.265 2 M_AOX_00001 C3 C 0 -2.034 -2.607 -1.992 3 M_AOX_00001 C4 C 0 -0.606 -2.853 -1.593 4 M_AOX_00001 C5 C 0 -0.307 -4.358 -1.482 5 M_AOX_00001 C6 C 0 1.107 -4.624 -0.977 6 M_AOX_00001 C7 C 0 1.336 -6.114 -0.738 7 M_AOX_00001 C8 C 0 0.998 -6.967 -1.951 8 M_AOX_00001 C9 C 0 -0.432 -6.649 -2.461 9 M_AOX_00001 C10 C 0 -0.610 -5.129 -2.787 10 M_AOX_00001 C11 C 0 -0.856 -7.585 -3.624 11 M_AOX_00001 C12 C 0 -0.721 -9.075 -3.269 12 M_AOX_00001 C13 C 0 0.722 -9.362 -2.819 13 M_AOX_00001 C14 C 0 1.051 -8.455 -1.631 14 M_AOX_00001 C15 C 0 2.343 -9.072 -1.056 15 M_AOX_00001 C16 C 0 2.076 -10.594 -1.192 16 M_AOX_00001 C17 C 0 0.961 -10.722 -2.181 17 M_AOX_00001 C18 C 0 1.725 -9.283 -3.981 18 M_AOX_00001 C19 C 0 0.289 -4.707 -3.965 19 M_AOX_00001 O3 O 0 -2.242 -1.201 -2.150 20 M_AOX_00001 O17 O 0 0.324 -11.727 -2.403 21 M_AOX_00001 H1 H 0 -2.791 -5.169 -2.309 22 M_AOX_00001 H2 H 0 -2.287 -5.251 -4.016 23 M_AOX_00001 H3 H 0 -1.819 -2.940 -4.014 24 M_AOX_00001 H4 H 0 -3.394 -3.295 -3.391 25 M_AOX_00001 H5 H 0 -2.728 -2.908 -1.177 26 M_AOX_00001 H6 H 0 0.042 -2.535 -2.299 27 M_AOX_00001 H7 H 0 -0.514 -2.382 -0.629 28 M_AOX_00001 H8 H 0 -0.929 -4.801 -0.785 29 M_AOX_00001 H9 H 0 1.220 -4.171 -0.059 30 M_AOX_00001 H10 H 0 1.884 -4.266 -1.766 31 M_AOX_00001 H11 H 0 2.318 -6.213 -0.535 32 M_AOX_00001 H12 H 0 0.719 -6.439 -0.019 33 M_AOX_00001 H13 H 0 1.574 -6.693 -2.724 34 M_AOX_00001 H14 H 0 -1.079 -6.805 -1.629 35 M_AOX_00001 H15 H 0 -1.905 -7.343 -3.837 36 M_AOX_00001 H16 H 0 -0.285 -7.257 -4.401 37 M_AOX_00001 H17 H 0 -0.840 -9.532 -4.117 38 M_AOX_00001 H18 H 0 -1.337 -9.325 -2.461 39 M_AOX_00001 H19 H 0 0.366 -8.675 -0.924 40 M_AOX_00001 H20 H 0 3.158 -8.540 -1.720 41 M_AOX_00001 H21 H 0 2.487 -8.692 -0.167 42 M_AOX_00001 H22 H 0 2.824 -10.982 -1.680 43 M_AOX_00001 H23 H 0 1.871 -11.004 -0.290 44 M_AOX_00001 H24 H 0 1.901 -8.329 -4.407 45 M_AOX_00001 H25 H 0 2.756 -9.443 -3.614 46 M_AOX_00001 H26 H 0 1.250 -9.771 -4.653 47 M_AOX_00001 H27 H 0 0.089 -5.021 -4.810 48 M_AOX_00001 H28 H 0 1.182 -4.997 -3.766 49 M_AOX_00001 H29 H 0 0.245 -3.624 -4.208 50 M_AOX_00001 H30 H 0 -3.164 -1.059 -2.514 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AOX_00001 C16 C15 SING 1 M_AOX_00001 C16 C17 SING 2 M_AOX_00001 C15 C14 SING 3 M_AOX_00001 O17 C17 DOUB 4 M_AOX_00001 C17 C13 SING 5 M_AOX_00001 C14 C13 SING 6 M_AOX_00001 C14 C8 SING 7 M_AOX_00001 C7 C8 SING 8 M_AOX_00001 C7 C6 SING 9 M_AOX_00001 C13 C12 SING 10 M_AOX_00001 C13 C18 SING 11 M_AOX_00001 C8 C9 SING 12 M_AOX_00001 C12 C11 SING 13 M_AOX_00001 C6 C5 SING 14 M_AOX_00001 C9 C11 SING 15 M_AOX_00001 C9 C10 SING 16 M_AOX_00001 C5 C10 SING 17 M_AOX_00001 C5 C4 SING 18 M_AOX_00001 C10 C1 SING 19 M_AOX_00001 C10 C19 SING 20 M_AOX_00001 C4 C3 SING 21 M_AOX_00001 C1 C2 SING 22 M_AOX_00001 C3 C2 SING 23 M_AOX_00001 C3 O3 SING 24 M_AOX_00001 C1 H1 SING 25 M_AOX_00001 C1 H2 SING 26 M_AOX_00001 C2 H3 SING 27 M_AOX_00001 C2 H4 SING 28 M_AOX_00001 C3 H5 SING 29 M_AOX_00001 C4 H6 SING 30 M_AOX_00001 C4 H7 SING 31 M_AOX_00001 C5 H8 SING 32 M_AOX_00001 C6 H9 SING 33 M_AOX_00001 C6 H10 SING 34 M_AOX_00001 C7 H11 SING 35 M_AOX_00001 C7 H12 SING 36 M_AOX_00001 C8 H13 SING 37 M_AOX_00001 C9 H14 SING 38 M_AOX_00001 C11 H15 SING 39 M_AOX_00001 C11 H16 SING 40 M_AOX_00001 C12 H17 SING 41 M_AOX_00001 C12 H18 SING 42 M_AOX_00001 C14 H19 SING 43 M_AOX_00001 C15 H20 SING 44 M_AOX_00001 C15 H21 SING 45 M_AOX_00001 C16 H22 SING 46 M_AOX_00001 C16 H23 SING 47 M_AOX_00001 C18 H24 SING 48 M_AOX_00001 C18 H25 SING 49 M_AOX_00001 C18 H26 SING 50 M_AOX_00001 C19 H27 SING 51 M_AOX_00001 C19 H28 SING 52 M_AOX_00001 C19 H29 SING 53 M_AOX_00001 O3 H30 SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AOX_00001 SMILES 'CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O' M_AOX_00001 SMILES_CANONICAL 'C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O' M_AOX_00001 InChI ;InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 ; M_AOX_00001 InChIKey QGXBDMJGAMFCBF-LUJOEAJASA-N # _pdbx_chem_comp_model_audit.model_id M_AOX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_APB_00001 # _pdbx_chem_comp_model.id M_APB_00001 _pdbx_chem_comp_model.comp_id APB # _pdbx_chem_comp_model_reference.model_id M_APB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TUNNEW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_APB_00001 experiment_temperature 100.0 M_APB_00001 publication_doi 10.1107/S1600536810015655 M_APB_00001 r_factor 3.2 M_APB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_APB_00001 B B 0 3.646 0.879 1.880 1 M_APB_00001 O1 O 0 4.837 0.447 1.358 2 M_APB_00001 O2 O 0 2.548 0.824 1.075 3 M_APB_00001 C1 C 0 3.644 1.435 3.354 4 M_APB_00001 C2 C 0 4.837 1.468 4.083 5 M_APB_00001 C3 C 0 4.894 1.999 5.371 6 M_APB_00001 C4 C 0 3.722 2.489 5.956 7 M_APB_00001 C5 C 0 2.532 2.458 5.247 8 M_APB_00001 C6 C 0 2.486 1.939 3.959 9 M_APB_00001 N1 N 0 6.129 2.146 6.041 10 M_APB_00001 HO1 H 0 4.745 0.116 0.591 11 M_APB_00001 HO2 H 0 1.823 1.147 1.350 12 M_APB_00001 H2 H 0 5.629 1.121 3.691 13 M_APB_00001 H4 H 0 3.741 2.842 6.838 14 M_APB_00001 H5 H 0 1.739 2.796 5.647 15 M_APB_00001 H6 H 0 1.663 1.927 3.485 16 M_APB_00001 HN11 H 0 6.036 2.143 6.896 17 M_APB_00001 HN12 H 0 6.730 1.577 5.807 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_APB_00001 B O1 SING 1 M_APB_00001 B O2 SING 2 M_APB_00001 B C1 SING 3 M_APB_00001 O1 HO1 SING 4 M_APB_00001 O2 HO2 SING 5 M_APB_00001 C1 C2 SING 6 M_APB_00001 C1 C6 DOUB 7 M_APB_00001 C2 C3 DOUB 8 M_APB_00001 C2 H2 SING 9 M_APB_00001 C3 C4 SING 10 M_APB_00001 C3 N1 SING 11 M_APB_00001 C4 C5 DOUB 12 M_APB_00001 C4 H4 SING 13 M_APB_00001 C5 C6 SING 14 M_APB_00001 C5 H5 SING 15 M_APB_00001 C6 H6 SING 16 M_APB_00001 N1 HN11 SING 17 M_APB_00001 N1 HN12 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_APB_00001 SMILES 'B(c1cccc(c1)N)(O)O' M_APB_00001 SMILES_CANONICAL 'B(c1cccc(c1)N)(O)O' M_APB_00001 InChI 'InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2' M_APB_00001 InChIKey JMZFEHDNIAQMNB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_APB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_APP_00001 # _pdbx_chem_comp_model.id M_APP_00001 _pdbx_chem_comp_model.comp_id APP # _pdbx_chem_comp_model_reference.model_id M_APP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACPPCA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_APP_00001 experiment_temperature 295.0 M_APP_00001 publication_doi 10.1071/CH9800215 M_APP_00001 r_factor 3.9 M_APP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_APP_00001 N1 N 0 1.987 2.209 1.996 1 M_APP_00001 C C 0 1.044 3.141 2.167 2 M_APP_00001 O O 0 0.911 3.704 3.263 3 M_APP_00001 CM C 0 0.179 3.522 1.011 4 M_APP_00001 C2 C 0 2.094 1.350 0.828 5 M_APP_00001 "C'" C 0 1.445 -0.006 1.079 6 M_APP_00001 O1 O 0 1.768 -0.997 0.489 7 M_APP_00001 O2 O 0 0.493 0.034 1.967 8 M_APP_00001 C3 C 0 3.547 1.237 0.383 9 M_APP_00001 C4 C 0 4.432 0.792 1.521 10 M_APP_00001 C5 C 0 4.283 1.710 2.689 11 M_APP_00001 C6 C 0 2.843 1.810 3.128 12 M_APP_00001 HM1 H 0 -0.397 4.269 1.273 13 M_APP_00001 HM2 H 0 0.725 3.840 0.279 14 M_APP_00001 HM3 H 0 -0.342 2.808 0.637 15 M_APP_00001 H2 H 0 1.628 1.694 0.156 16 M_APP_00001 HO2 H 0 0.041 -0.835 2.111 17 M_APP_00001 H31 H 0 3.585 0.650 -0.357 18 M_APP_00001 H32 H 0 3.845 2.181 0.089 19 M_APP_00001 H41 H 0 5.255 0.731 1.240 20 M_APP_00001 H42 H 0 4.160 0.104 1.843 21 M_APP_00001 H51 H 0 4.762 1.427 3.418 22 M_APP_00001 H52 H 0 4.598 2.622 2.502 23 M_APP_00001 H61 H 0 2.737 2.436 3.776 24 M_APP_00001 H62 H 0 2.545 0.882 3.463 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_APP_00001 N1 C SING 1 M_APP_00001 N1 C2 SING 2 M_APP_00001 N1 C6 SING 3 M_APP_00001 C O DOUB 4 M_APP_00001 C CM SING 5 M_APP_00001 CM HM1 SING 6 M_APP_00001 CM HM2 SING 7 M_APP_00001 CM HM3 SING 8 M_APP_00001 C2 "C'" SING 9 M_APP_00001 C2 C3 SING 10 M_APP_00001 C2 H2 SING 11 M_APP_00001 "C'" O1 DOUB 12 M_APP_00001 "C'" O2 SING 13 M_APP_00001 O2 HO2 SING 14 M_APP_00001 C3 C4 SING 15 M_APP_00001 C3 H31 SING 16 M_APP_00001 C3 H32 SING 17 M_APP_00001 C4 C5 SING 18 M_APP_00001 C4 H41 SING 19 M_APP_00001 C4 H42 SING 20 M_APP_00001 C5 C6 SING 21 M_APP_00001 C5 H51 SING 22 M_APP_00001 C5 H52 SING 23 M_APP_00001 C6 H61 SING 24 M_APP_00001 C6 H62 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_APP_00001 SMILES 'CC(=O)N1CCCCC1C(=O)O' M_APP_00001 SMILES_CANONICAL 'CC(=O)N1CCCC[C@H]1C(=O)O' M_APP_00001 InChI ;InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1 ; M_APP_00001 InChIKey JACZWLDAHFCGCC-ZETCQYMHSA-N # _pdbx_chem_comp_model_audit.model_id M_APP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AQ4_00001 # _pdbx_chem_comp_model.id M_AQ4_00001 _pdbx_chem_comp_model.comp_id AQ4 # _pdbx_chem_comp_model_reference.model_id M_AQ4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DULKAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AQ4_00001 experiment_temperature 294.0 M_AQ4_00001 publication_doi 10.1107/S0108270109052470 M_AQ4_00001 r_factor 4.3 M_AQ4_00001 all_atoms_have_sites Y M_AQ4_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AQ4_00001 C1 C 0 6.501 6.832 16.640 1 M_AQ4_00001 C2 C 0 5.376 6.941 16.313 2 M_AQ4_00001 C3 C 0 3.985 7.058 15.958 3 M_AQ4_00001 C4 C 0 3.416 6.156 15.056 4 M_AQ4_00001 C5 C 0 2.066 6.235 14.719 5 M_AQ4_00001 N1 N 0 1.603 5.274 13.794 6 M_AQ4_00001 C6 C 0 0.348 5.052 13.307 7 M_AQ4_00001 C7 C 0 0.131 3.984 12.372 8 M_AQ4_00001 C8 C 0 1.143 3.162 11.829 9 M_AQ4_00001 C9 C 0 0.829 2.169 10.952 10 M_AQ4_00001 O1 O 0 1.736 1.363 10.328 11 M_AQ4_00001 C10 C 0 3.028 1.880 10.015 12 M_AQ4_00001 C11 C 0 3.395 1.374 8.669 13 M_AQ4_00001 O2 O 0 3.506 -0.032 8.701 14 M_AQ4_00001 C12 C 0 3.362 -0.663 7.495 15 M_AQ4_00001 C13 C 0 -0.528 1.905 10.607 16 M_AQ4_00001 O3 O 0 -0.691 0.861 9.761 17 M_AQ4_00001 C14 C 0 -1.997 0.614 9.236 18 M_AQ4_00001 C15 C 0 -1.734 -0.517 8.277 19 M_AQ4_00001 O4 O 0 -1.090 -0.046 7.112 20 M_AQ4_00001 C16 C 0 -0.636 -1.046 6.227 21 M_AQ4_00001 C17 C 0 -1.520 2.699 11.111 22 M_AQ4_00001 C18 C 0 -1.207 3.762 11.981 23 M_AQ4_00001 N2 N 0 -2.233 4.566 12.431 24 M_AQ4_00001 C19 C 0 -1.876 5.543 13.223 25 M_AQ4_00001 N3 N 0 -0.652 5.834 13.702 26 M_AQ4_00001 C20 C 0 1.290 7.235 15.293 27 M_AQ4_00001 C21 C 0 1.865 8.133 16.175 28 M_AQ4_00001 C22 C 0 3.196 8.054 16.517 29 M_AQ4_00001 H1 H 0 7.391 6.747 16.898 30 M_AQ4_00001 H2 H 0 3.946 5.494 14.674 31 M_AQ4_00001 H3 H 0 2.201 4.761 13.513 32 M_AQ4_00001 H4 H 0 2.030 3.300 12.072 33 M_AQ4_00001 H5 H 0 3.010 2.849 10.016 34 M_AQ4_00001 H6 H 0 3.676 1.583 10.672 35 M_AQ4_00001 H7 H 0 2.717 1.634 8.026 36 M_AQ4_00001 H8 H 0 4.239 1.763 8.394 37 M_AQ4_00001 H9 H 0 2.492 -0.471 7.137 38 M_AQ4_00001 H10 H 0 4.034 -0.349 6.887 39 M_AQ4_00001 H11 H 0 3.456 -1.610 7.616 40 M_AQ4_00001 H12 H 0 -2.348 1.393 8.778 41 M_AQ4_00001 H13 H 0 -2.615 0.348 9.936 42 M_AQ4_00001 H14 H 0 -1.175 -1.183 8.708 43 M_AQ4_00001 H15 H 0 -2.573 -0.938 8.036 44 M_AQ4_00001 H16 H 0 -0.103 -1.682 6.710 45 M_AQ4_00001 H17 H 0 -1.391 -1.492 5.836 46 M_AQ4_00001 H18 H 0 -0.106 -0.645 5.535 47 M_AQ4_00001 H19 H 0 -2.405 2.537 10.879 48 M_AQ4_00001 H20 H 0 -2.559 6.113 13.492 49 M_AQ4_00001 H21 H 0 0.386 7.301 15.084 50 M_AQ4_00001 H22 H 0 1.341 8.805 16.546 51 M_AQ4_00001 H23 H 0 3.563 8.661 17.118 52 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AQ4_00001 O2 C11 SING 1 M_AQ4_00001 O2 C12 SING 2 M_AQ4_00001 C11 C10 SING 3 M_AQ4_00001 C10 O1 SING 4 M_AQ4_00001 O1 C9 SING 5 M_AQ4_00001 C15 C14 SING 6 M_AQ4_00001 C15 O4 SING 7 M_AQ4_00001 C9 C8 DOUB 8 M_AQ4_00001 C9 C13 SING 9 M_AQ4_00001 C14 O3 SING 10 M_AQ4_00001 C8 C7 SING 11 M_AQ4_00001 O3 C13 SING 12 M_AQ4_00001 C13 C17 DOUB 13 M_AQ4_00001 N1 C5 SING 14 M_AQ4_00001 N1 C6 SING 15 M_AQ4_00001 C16 O4 SING 16 M_AQ4_00001 C20 C5 DOUB 17 M_AQ4_00001 C20 C21 SING 18 M_AQ4_00001 C5 C4 SING 19 M_AQ4_00001 C21 C22 DOUB 20 M_AQ4_00001 C4 C3 DOUB 21 M_AQ4_00001 C22 C3 SING 22 M_AQ4_00001 C3 C2 SING 23 M_AQ4_00001 C2 C1 TRIP 24 M_AQ4_00001 C7 C6 DOUB 25 M_AQ4_00001 C7 C18 SING 26 M_AQ4_00001 C6 N3 SING 27 M_AQ4_00001 C17 C18 SING 28 M_AQ4_00001 C18 N2 DOUB 29 M_AQ4_00001 N3 C19 DOUB 30 M_AQ4_00001 N2 C19 SING 31 M_AQ4_00001 C1 H1 SING 32 M_AQ4_00001 C4 H2 SING 33 M_AQ4_00001 N1 H3 SING 34 M_AQ4_00001 C8 H4 SING 35 M_AQ4_00001 C10 H5 SING 36 M_AQ4_00001 C10 H6 SING 37 M_AQ4_00001 C11 H7 SING 38 M_AQ4_00001 C11 H8 SING 39 M_AQ4_00001 C12 H9 SING 40 M_AQ4_00001 C12 H10 SING 41 M_AQ4_00001 C12 H11 SING 42 M_AQ4_00001 C14 H12 SING 43 M_AQ4_00001 C14 H13 SING 44 M_AQ4_00001 C15 H14 SING 45 M_AQ4_00001 C15 H15 SING 46 M_AQ4_00001 C16 H16 SING 47 M_AQ4_00001 C16 H17 SING 48 M_AQ4_00001 C16 H18 SING 49 M_AQ4_00001 C17 H19 SING 50 M_AQ4_00001 C19 H20 SING 51 M_AQ4_00001 C20 H21 SING 52 M_AQ4_00001 C21 H22 SING 53 M_AQ4_00001 C22 H23 SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AQ4_00001 SMILES 'COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C' M_AQ4_00001 SMILES_CANONICAL 'COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C' M_AQ4_00001 InChI ;InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) ; M_AQ4_00001 InChIKey AAKJLRGGTJKAMG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AQ4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AR3_00001 # _pdbx_chem_comp_model.id M_AR3_00001 _pdbx_chem_comp_model.comp_id AR3 # _pdbx_chem_comp_model_reference.model_id M_AR3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ARBCYT10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AR3_00001 experiment_temperature 295.0 M_AR3_00001 publication_doi 10.1107/S0567740874002251 M_AR3_00001 r_factor 6.4 M_AR3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AR3_00001 "O5'" O 0 -2.942 2.838 4.547 1 M_AR3_00001 "C5'" C 0 -2.285 1.598 4.233 2 M_AR3_00001 "C4'" C 0 -1.275 1.765 3.113 3 M_AR3_00001 "O4'" O 0 -1.943 2.046 1.859 4 M_AR3_00001 "C1'" C 0 -1.453 3.226 1.273 5 M_AR3_00001 N1 N 0 -2.584 3.882 0.598 6 M_AR3_00001 C6 C 0 -3.849 3.695 1.079 7 M_AR3_00001 C5 C 0 -4.899 4.222 0.435 8 M_AR3_00001 C4 C 0 -4.651 5.000 -0.750 9 M_AR3_00001 N3 N 0 -3.418 5.219 -1.196 10 M_AR3_00001 C2 C 0 -2.368 4.675 -0.549 11 M_AR3_00001 O2 O 0 -1.193 4.829 -0.937 12 M_AR3_00001 N4 N 0 -5.679 5.496 -1.421 13 M_AR3_00001 "C2'" C 0 -0.835 4.029 2.446 14 M_AR3_00001 O1 O 0 -1.786 4.793 3.182 15 M_AR3_00001 "C3'" C 0 -0.257 2.902 3.309 16 M_AR3_00001 "O3'" O 0 1.015 2.566 2.768 17 M_AR3_00001 "H5'" H 0 -2.737 3.136 5.357 18 M_AR3_00001 "H5'1" H 0 -3.057 0.929 3.883 19 M_AR3_00001 "H5'2" H 0 -1.942 1.217 5.131 20 M_AR3_00001 "H4'" H 0 -0.821 0.923 3.014 21 M_AR3_00001 "H1'" H 0 -0.867 3.053 0.538 22 M_AR3_00001 H6 H 0 -3.875 3.411 1.972 23 M_AR3_00001 H5 H 0 -5.891 4.137 0.615 24 M_AR3_00001 HN41 H 0 -5.524 5.954 -2.178 25 M_AR3_00001 HN42 H 0 -6.558 5.468 -1.249 26 M_AR3_00001 "H2'" H 0 -0.260 4.616 2.194 27 M_AR3_00001 HO1 H 0 -2.343 4.304 3.605 28 M_AR3_00001 "H3'" H 0 -0.206 3.212 4.199 29 M_AR3_00001 H1 H 0 1.380 2.007 3.222 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AR3_00001 "O5'" "C5'" SING 1 M_AR3_00001 "O5'" "H5'" SING 2 M_AR3_00001 "C5'" "C4'" SING 3 M_AR3_00001 "C5'" "H5'1" SING 4 M_AR3_00001 "C5'" "H5'2" SING 5 M_AR3_00001 "C4'" "O4'" SING 6 M_AR3_00001 "C4'" "C3'" SING 7 M_AR3_00001 "C4'" "H4'" SING 8 M_AR3_00001 "O4'" "C1'" SING 9 M_AR3_00001 "C1'" N1 SING 10 M_AR3_00001 "C1'" "C2'" SING 11 M_AR3_00001 "C1'" "H1'" SING 12 M_AR3_00001 N1 C6 SING 13 M_AR3_00001 N1 C2 SING 14 M_AR3_00001 C6 C5 DOUB 15 M_AR3_00001 C6 H6 SING 16 M_AR3_00001 C5 C4 SING 17 M_AR3_00001 C5 H5 SING 18 M_AR3_00001 C4 N3 DOUB 19 M_AR3_00001 C4 N4 SING 20 M_AR3_00001 N3 C2 SING 21 M_AR3_00001 C2 O2 DOUB 22 M_AR3_00001 N4 HN41 SING 23 M_AR3_00001 N4 HN42 SING 24 M_AR3_00001 "C2'" O1 SING 25 M_AR3_00001 "C2'" "C3'" SING 26 M_AR3_00001 "C2'" "H2'" SING 27 M_AR3_00001 O1 HO1 SING 28 M_AR3_00001 "C3'" "O3'" SING 29 M_AR3_00001 "C3'" "H3'" SING 30 M_AR3_00001 "O3'" H1 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AR3_00001 SMILES 'c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)O' M_AR3_00001 SMILES_CANONICAL 'c1cn(c(=O)nc1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O' M_AR3_00001 InChI ;InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 ; M_AR3_00001 InChIKey UHDGCWIWMRVCDJ-CCXZUQQUSA-N # _pdbx_chem_comp_model_audit.model_id M_AR3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ARA_00001 # _pdbx_chem_comp_model.id M_ARA_00001 _pdbx_chem_comp_model.comp_id ARA # _pdbx_chem_comp_model_reference.model_id M_ARA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ALARCA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ARA_00001 experiment_temperature 295.0 M_ARA_00001 publication_doi None M_ARA_00001 r_factor 2.2 M_ARA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ARA_00001 C1 C 0 -2.401 -1.119 4.821 1 M_ARA_00001 C2 C 0 -2.061 0.359 4.977 2 M_ARA_00001 C3 C 0 -3.154 1.205 4.340 3 M_ARA_00001 C4 C 0 -3.320 0.839 2.887 4 M_ARA_00001 C5 C 0 -3.595 -0.654 2.788 5 M_ARA_00001 O1 O 0 -1.328 -1.931 5.205 6 M_ARA_00001 O2 O 0 -1.968 0.615 6.376 7 M_ARA_00001 O3 O 0 -2.781 2.583 4.451 8 M_ARA_00001 O4 O 0 -2.109 1.269 2.243 9 M_ARA_00001 O5 O 0 -2.578 -1.436 3.437 10 M_ARA_00001 H1 H 0 -3.224 -1.307 5.359 11 M_ARA_00001 H2 H 0 -1.127 0.512 4.498 12 M_ARA_00001 H3 H 0 -4.007 1.051 4.863 13 M_ARA_00001 H4 H 0 -4.022 1.300 2.542 14 M_ARA_00001 H51 H 0 -4.493 -0.892 3.181 15 M_ARA_00001 H52 H 0 -3.549 -0.989 1.851 16 M_ARA_00001 HO1 H 0 -1.576 -2.413 5.841 17 M_ARA_00001 HO2 H 0 -1.931 1.396 6.532 18 M_ARA_00001 HO3 H 0 -3.352 3.007 4.733 19 M_ARA_00001 HO4 H 0 -2.096 0.954 1.499 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ARA_00001 C1 C2 SING 1 M_ARA_00001 C1 O1 SING 2 M_ARA_00001 C1 O5 SING 3 M_ARA_00001 C1 H1 SING 4 M_ARA_00001 C2 C3 SING 5 M_ARA_00001 C2 O2 SING 6 M_ARA_00001 C2 H2 SING 7 M_ARA_00001 C3 C4 SING 8 M_ARA_00001 C3 O3 SING 9 M_ARA_00001 C3 H3 SING 10 M_ARA_00001 C4 C5 SING 11 M_ARA_00001 C4 O4 SING 12 M_ARA_00001 C4 H4 SING 13 M_ARA_00001 C5 O5 SING 14 M_ARA_00001 C5 H51 SING 15 M_ARA_00001 C5 H52 SING 16 M_ARA_00001 O1 HO1 SING 17 M_ARA_00001 O2 HO2 SING 18 M_ARA_00001 O3 HO3 SING 19 M_ARA_00001 O4 HO4 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ARA_00001 SMILES 'C1C(C(C(C(O1)O)O)O)O' M_ARA_00001 SMILES_CANONICAL 'C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O' M_ARA_00001 InChI 'InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1' M_ARA_00001 InChIKey SRBFZHDQGSBBOR-QMKXCQHVSA-N # _pdbx_chem_comp_model_audit.model_id M_ARA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ARB_00001 # _pdbx_chem_comp_model.id M_ARB_00001 _pdbx_chem_comp_model.comp_id ARB # _pdbx_chem_comp_model_reference.model_id M_ARB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ABINOS02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ARB_00001 experiment_temperature 123.0 M_ARB_00001 publication_doi 10.1107/S0567740880003299 M_ARB_00001 r_factor 2.4 M_ARB_00001 all_atoms_have_sites Y M_ARB_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ARB_00001 C1 C 0 4.774 8.152 0.872 1 M_ARB_00001 C2 C 0 4.359 6.782 1.399 2 M_ARB_00001 C3 C 0 3.185 6.253 0.586 3 M_ARB_00001 C4 C 0 2.037 7.263 0.617 4 M_ARB_00001 C5 C 0 2.547 8.611 0.149 5 M_ARB_00001 O1 O 0 5.248 7.983 -0.430 6 M_ARB_00001 O2 O 0 5.490 5.919 1.325 7 M_ARB_00001 O3 O 0 2.781 4.991 1.102 8 M_ARB_00001 O4 O 0 1.515 7.387 1.935 9 M_ARB_00001 O5 O 0 3.670 9.043 0.933 10 M_ARB_00001 H1 H 0 5.538 8.598 1.524 11 M_ARB_00001 H2 H 0 4.050 6.912 2.448 12 M_ARB_00001 H3 H 0 3.508 6.124 -0.455 13 M_ARB_00001 H4 H 0 1.252 6.937 -0.076 14 M_ARB_00001 H51 H 0 2.829 8.549 -0.910 15 M_ARB_00001 H52 H 0 1.785 9.385 0.270 16 M_ARB_00001 HO1 H 0 5.615 8.826 -0.752 17 M_ARB_00001 HO2 H 0 5.523 5.348 2.116 18 M_ARB_00001 HO3 H 0 2.577 4.426 0.337 19 M_ARB_00001 HO4 H 0 0.757 6.809 1.982 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ARB_00001 C1 C2 SING 1 M_ARB_00001 C1 O1 SING 2 M_ARB_00001 C1 O5 SING 3 M_ARB_00001 C1 H1 SING 4 M_ARB_00001 C2 C3 SING 5 M_ARB_00001 C2 O2 SING 6 M_ARB_00001 C2 H2 SING 7 M_ARB_00001 C3 C4 SING 8 M_ARB_00001 C3 O3 SING 9 M_ARB_00001 C3 H3 SING 10 M_ARB_00001 C4 C5 SING 11 M_ARB_00001 C4 O4 SING 12 M_ARB_00001 C4 H4 SING 13 M_ARB_00001 C5 O5 SING 14 M_ARB_00001 C5 H51 SING 15 M_ARB_00001 C5 H52 SING 16 M_ARB_00001 O1 HO1 SING 17 M_ARB_00001 O2 HO2 SING 18 M_ARB_00001 O3 HO3 SING 19 M_ARB_00001 O4 HO4 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ARB_00001 SMILES 'C1C(C(C(C(O1)O)O)O)O' M_ARB_00001 SMILES_CANONICAL 'C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O' M_ARB_00001 InChI 'InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1' M_ARB_00001 InChIKey SRBFZHDQGSBBOR-KLVWXMOXSA-N # _pdbx_chem_comp_model_audit.model_id M_ARB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ARF_00001 # _pdbx_chem_comp_model.id M_ARF_00001 _pdbx_chem_comp_model.comp_id ARF # _pdbx_chem_comp_model_reference.model_id M_ARF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIXROL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ARF_00001 experiment_temperature 123.0 M_ARF_00001 publication_doi 10.1021/cg400924n M_ARF_00001 r_factor 2.45 M_ARF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ARF_00001 N N 0 6.544 1.539 9.321 1 M_ARF_00001 C C 0 7.598 2.027 8.712 2 M_ARF_00001 O O 0 7.553 2.826 7.759 3 M_ARF_00001 HN1 H 0 5.715 1.804 9.101 4 M_ARF_00001 HN2 H 0 6.647 0.962 10.003 5 M_ARF_00001 H H 0 8.412 1.708 9.088 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ARF_00001 N C SING 1 M_ARF_00001 N HN1 SING 2 M_ARF_00001 N HN2 SING 3 M_ARF_00001 C O DOUB 4 M_ARF_00001 C H SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ARF_00001 SMILES 'C(=O)N' M_ARF_00001 SMILES_CANONICAL 'C(=O)N' M_ARF_00001 InChI 'InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)' M_ARF_00001 InChIKey ZHNUHDYFZUAESO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ARF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ART_00001 # _pdbx_chem_comp_model.id M_ART_00001 _pdbx_chem_comp_model.comp_id ART # _pdbx_chem_comp_model_reference.model_id M_ART_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LINKUQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ART_00001 experiment_temperature 293.0 M_ART_00001 publication_doi 10.1021/ic400319b M_ART_00001 r_factor 6.97 M_ART_00001 all_atoms_have_sites Y M_ART_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ART_00001 AS AS 0 10.195 6.662 11.025 1 M_ART_00001 O1 O -1 10.687 5.073 11.184 2 M_ART_00001 O2 O -1 9.260 7.122 12.371 3 M_ART_00001 O3 O -1 9.279 6.937 9.664 4 M_ART_00001 O4 O 0 11.568 7.659 10.920 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ART_00001 AS O1 SING 1 M_ART_00001 AS O2 SING 2 M_ART_00001 AS O3 SING 3 M_ART_00001 AS O4 DOUB 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ART_00001 SMILES '[O-][As](=O)([O-])[O-]' M_ART_00001 SMILES_CANONICAL '[O-][As](=O)([O-])[O-]' M_ART_00001 InChI 'InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3' M_ART_00001 InChIKey DJHGAFSJWGLOIV-UHFFFAOYSA-K # _pdbx_chem_comp_model_audit.model_id M_ART_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ARW_00001 # _pdbx_chem_comp_model.id M_ARW_00001 _pdbx_chem_comp_model.comp_id ARW # _pdbx_chem_comp_model_reference.model_id M_ARW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MBLARB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ARW_00001 experiment_temperature 295.0 M_ARW_00001 publication_doi None M_ARW_00001 r_factor 4.6 M_ARW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ARW_00001 C1 C 0 0.220 5.734 -0.063 1 M_ARW_00001 C2 C 0 0.686 4.562 -0.930 2 M_ARW_00001 C3 C 0 1.115 5.050 -2.299 3 M_ARW_00001 C4 C 0 2.166 6.147 -2.147 4 M_ARW_00001 C5 C 0 1.609 7.238 -1.272 5 M_ARW_00001 O1 O 0 -0.971 6.224 -0.599 6 M_ARW_00001 O2 O 0 -0.305 3.548 -0.998 7 M_ARW_00001 O3 O 0 1.645 3.995 -3.089 8 M_ARW_00001 O4 O 0 3.401 5.651 -1.633 9 M_ARW_00001 O5 O 0 1.233 6.725 0.014 10 M_ARW_00001 CM C 0 -1.634 7.150 0.264 11 M_ARW_00001 H1 H 0 0.070 5.449 0.839 12 M_ARW_00001 HA H 0 1.506 4.174 -0.508 13 M_ARW_00001 H3 H 0 0.326 5.416 -2.740 14 M_ARW_00001 H4 H 0 2.383 6.526 -3.018 15 M_ARW_00001 H5C1 H 0 0.862 7.635 -1.742 16 M_ARW_00001 H5C2 H 0 2.243 7.917 -1.158 17 M_ARW_00001 H2 H 0 -0.877 3.793 -1.465 18 M_ARW_00001 HB H 0 1.032 3.528 -3.361 19 M_ARW_00001 HC H 0 3.368 5.499 -0.886 20 M_ARW_00001 HMC1 H 0 -1.172 8.033 0.278 21 M_ARW_00001 HMC2 H 0 -2.530 7.337 -0.124 22 M_ARW_00001 HMC3 H 0 -1.653 6.741 1.169 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ARW_00001 C1 C2 SING 1 M_ARW_00001 C1 O1 SING 2 M_ARW_00001 C1 O5 SING 3 M_ARW_00001 C1 H1 SING 4 M_ARW_00001 C2 C3 SING 5 M_ARW_00001 C2 O2 SING 6 M_ARW_00001 C2 HA SING 7 M_ARW_00001 C3 C4 SING 8 M_ARW_00001 C3 O3 SING 9 M_ARW_00001 C3 H3 SING 10 M_ARW_00001 C4 C5 SING 11 M_ARW_00001 C4 O4 SING 12 M_ARW_00001 C4 H4 SING 13 M_ARW_00001 C5 O5 SING 14 M_ARW_00001 C5 H5C1 SING 15 M_ARW_00001 C5 H5C2 SING 16 M_ARW_00001 O1 CM SING 17 M_ARW_00001 O2 H2 SING 18 M_ARW_00001 O3 HB SING 19 M_ARW_00001 O4 HC SING 20 M_ARW_00001 CM HMC1 SING 21 M_ARW_00001 CM HMC2 SING 22 M_ARW_00001 CM HMC3 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ARW_00001 SMILES 'COC1C(C(C(CO1)O)O)O' M_ARW_00001 SMILES_CANONICAL 'CO[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O' M_ARW_00001 InChI 'InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6-/m1/s1' M_ARW_00001 InChIKey ZBDGHWFPLXXWRD-ARQDHWQXSA-N # _pdbx_chem_comp_model_audit.model_id M_ARW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ASC_00001 # _pdbx_chem_comp_model.id M_ASC_00001 _pdbx_chem_comp_model.comp_id ASC # _pdbx_chem_comp_model_reference.model_id M_ASC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LASCAC14 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ASC_00001 experiment_temperature 100.0 M_ASC_00001 publication_doi None M_ASC_00001 r_factor 2.61 M_ASC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ASC_00001 C1 C 0 1.268 2.763 16.341 1 M_ASC_00001 C2 C 0 -0.141 2.734 16.701 2 M_ASC_00001 C3 C 0 -0.849 2.677 15.570 3 M_ASC_00001 C4 C 0 0.080 2.630 14.398 4 M_ASC_00001 C5 C 0 -0.162 3.716 13.351 5 M_ASC_00001 C6 C 0 0.929 3.737 12.290 6 M_ASC_00001 O1 O 0 2.252 2.796 17.061 7 M_ASC_00001 O2 O 0 -0.610 2.799 17.979 8 M_ASC_00001 O3 O 0 -2.149 2.671 15.311 9 M_ASC_00001 O4 O 0 1.390 2.759 14.990 10 M_ASC_00001 O5 O 0 -0.203 5.014 13.948 11 M_ASC_00001 O6 O 0 0.853 2.504 11.554 12 M_ASC_00001 H4 H 0 0.007 1.733 13.961 13 M_ASC_00001 H5 H 0 -1.038 3.540 12.904 14 M_ASC_00001 H61 H 0 0.797 4.506 11.681 15 M_ASC_00001 H62 H 0 1.818 3.825 12.717 16 M_ASC_00001 HO2 H 0 -0.034 2.487 18.504 17 M_ASC_00001 HO3 H 0 -2.578 2.613 16.031 18 M_ASC_00001 HO5 H 0 -1.002 5.251 14.045 19 M_ASC_00001 HO6 H 0 1.622 2.282 11.300 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ASC_00001 C1 C2 SING 1 M_ASC_00001 C1 O1 DOUB 2 M_ASC_00001 C1 O4 SING 3 M_ASC_00001 C2 C3 DOUB 4 M_ASC_00001 C2 O2 SING 5 M_ASC_00001 C3 C4 SING 6 M_ASC_00001 C3 O3 SING 7 M_ASC_00001 C4 C5 SING 8 M_ASC_00001 C4 O4 SING 9 M_ASC_00001 C4 H4 SING 10 M_ASC_00001 C5 C6 SING 11 M_ASC_00001 C5 O5 SING 12 M_ASC_00001 C5 H5 SING 13 M_ASC_00001 C6 O6 SING 14 M_ASC_00001 C6 H61 SING 15 M_ASC_00001 C6 H62 SING 16 M_ASC_00001 O2 HO2 SING 17 M_ASC_00001 O3 HO3 SING 18 M_ASC_00001 O5 HO5 SING 19 M_ASC_00001 O6 HO6 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ASC_00001 SMILES 'C(C(C1C(=C(C(=O)O1)O)O)O)O' M_ASC_00001 SMILES_CANONICAL 'C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O' M_ASC_00001 InChI 'InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1' M_ASC_00001 InChIKey CIWBSHSKHKDKBQ-JLAZNSOCSA-N # _pdbx_chem_comp_model_audit.model_id M_ASC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ASD_00001 # _pdbx_chem_comp_model.id M_ASD_00001 _pdbx_chem_comp_model.comp_id ASD # _pdbx_chem_comp_model_reference.model_id M_ASD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ANDSEO01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ASD_00001 experiment_temperature 293.0 M_ASD_00001 publication_doi 10.1007/s10870-008-9407-x M_ASD_00001 r_factor 3.31 M_ASD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ASD_00001 C1 C 0 6.650 3.020 11.622 1 M_ASD_00001 C10 C 0 5.198 2.516 11.500 2 M_ASD_00001 C11 C 0 6.033 0.371 10.333 3 M_ASD_00001 C12 C 0 5.883 -0.629 9.181 4 M_ASD_00001 C13 C 0 4.431 -1.029 9.036 5 M_ASD_00001 C14 C 0 3.592 0.221 8.778 6 M_ASD_00001 C15 C 0 2.255 -0.321 8.285 7 M_ASD_00001 C16 C 0 2.679 -1.501 7.388 8 M_ASD_00001 C17 C 0 4.062 -1.893 7.850 9 M_ASD_00001 C18 C 0 3.947 -1.832 10.258 10 M_ASD_00001 C19 C 0 4.787 1.785 12.799 11 M_ASD_00001 C2 C 0 6.810 4.198 12.576 12 M_ASD_00001 C3 C 0 5.874 5.323 12.234 13 M_ASD_00001 C4 C 0 4.628 4.954 11.598 14 M_ASD_00001 C5 C 0 4.266 3.707 11.309 15 M_ASD_00001 C6 C 0 2.871 3.404 10.856 16 M_ASD_00001 C7 C 0 2.819 2.460 9.661 17 M_ASD_00001 C8 C 0 3.621 1.198 9.937 18 M_ASD_00001 C9 C 0 5.087 1.585 10.250 19 M_ASD_00001 O1 O 0 6.121 6.483 12.530 20 M_ASD_00001 O2 O 0 4.741 -2.767 7.360 21 M_ASD_00001 H11 H 0 7.209 2.290 11.929 22 M_ASD_00001 H12 H 0 6.964 3.283 10.744 23 M_ASD_00001 H111 H 0 5.872 -0.093 11.169 24 M_ASD_00001 H112 H 0 6.948 0.691 10.348 25 M_ASD_00001 H121 H 0 6.195 -0.227 8.356 26 M_ASD_00001 H122 H 0 6.423 -1.414 9.358 27 M_ASD_00001 H14 H 0 4.004 0.681 8.017 28 M_ASD_00001 H151 H 0 1.770 0.348 7.779 29 M_ASD_00001 H152 H 0 1.704 -0.622 9.025 30 M_ASD_00001 H161 H 0 2.063 -2.243 7.487 31 M_ASD_00001 H162 H 0 2.694 -1.232 6.456 32 M_ASD_00001 H181 H 0 3.000 -1.977 10.191 33 M_ASD_00001 H182 H 0 4.399 -2.679 10.285 34 M_ASD_00001 H183 H 0 4.139 -1.341 11.061 35 M_ASD_00001 H191 H 0 5.369 1.033 12.940 36 M_ASD_00001 H192 H 0 3.881 1.477 12.719 37 M_ASD_00001 H193 H 0 4.857 2.388 13.542 38 M_ASD_00001 H21 H 0 7.724 4.519 12.538 39 M_ASD_00001 H22 H 0 6.635 3.901 13.483 40 M_ASD_00001 H4 H 0 4.038 5.637 11.376 41 M_ASD_00001 H61 H 0 2.429 4.234 10.621 42 M_ASD_00001 H62 H 0 2.381 3.007 11.592 43 M_ASD_00001 H71 H 0 3.178 2.907 8.880 44 M_ASD_00001 H72 H 0 1.897 2.224 9.475 45 M_ASD_00001 H8 H 0 3.242 0.756 10.726 46 M_ASD_00001 H9 H 0 5.395 2.118 9.488 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ASD_00001 C1 C10 SING 1 M_ASD_00001 C1 C2 SING 2 M_ASD_00001 C1 H11 SING 3 M_ASD_00001 C1 H12 SING 4 M_ASD_00001 C10 C19 SING 5 M_ASD_00001 C10 C5 SING 6 M_ASD_00001 C10 C9 SING 7 M_ASD_00001 C11 C12 SING 8 M_ASD_00001 C11 C9 SING 9 M_ASD_00001 C11 H111 SING 10 M_ASD_00001 C11 H112 SING 11 M_ASD_00001 C12 C13 SING 12 M_ASD_00001 C12 H121 SING 13 M_ASD_00001 C12 H122 SING 14 M_ASD_00001 C13 C14 SING 15 M_ASD_00001 C13 C17 SING 16 M_ASD_00001 C13 C18 SING 17 M_ASD_00001 C14 C15 SING 18 M_ASD_00001 C14 C8 SING 19 M_ASD_00001 C14 H14 SING 20 M_ASD_00001 C15 C16 SING 21 M_ASD_00001 C15 H151 SING 22 M_ASD_00001 C15 H152 SING 23 M_ASD_00001 C16 C17 SING 24 M_ASD_00001 C16 H161 SING 25 M_ASD_00001 C16 H162 SING 26 M_ASD_00001 C17 O2 DOUB 27 M_ASD_00001 C18 H181 SING 28 M_ASD_00001 C18 H182 SING 29 M_ASD_00001 C18 H183 SING 30 M_ASD_00001 C19 H191 SING 31 M_ASD_00001 C19 H192 SING 32 M_ASD_00001 C19 H193 SING 33 M_ASD_00001 C2 C3 SING 34 M_ASD_00001 C2 H21 SING 35 M_ASD_00001 C2 H22 SING 36 M_ASD_00001 C3 C4 SING 37 M_ASD_00001 C3 O1 DOUB 38 M_ASD_00001 C4 C5 DOUB 39 M_ASD_00001 C4 H4 SING 40 M_ASD_00001 C5 C6 SING 41 M_ASD_00001 C6 C7 SING 42 M_ASD_00001 C6 H61 SING 43 M_ASD_00001 C6 H62 SING 44 M_ASD_00001 C7 C8 SING 45 M_ASD_00001 C7 H71 SING 46 M_ASD_00001 C7 H72 SING 47 M_ASD_00001 C8 C9 SING 48 M_ASD_00001 C8 H8 SING 49 M_ASD_00001 C9 H9 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ASD_00001 SMILES 'CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C' M_ASD_00001 SMILES_CANONICAL 'C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C' M_ASD_00001 InChI ;InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 ; M_ASD_00001 InChIKey AEMFNILZOJDQLW-QAGGRKNESA-N # _pdbx_chem_comp_model_audit.model_id M_ASD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ASO_00001 # _pdbx_chem_comp_model.id M_ASO_00001 _pdbx_chem_comp_model.comp_id ASO # _pdbx_chem_comp_model_reference.model_id M_ASO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CELTUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ASO_00001 experiment_temperature 295.0 M_ASO_00001 publication_doi '10.1016/0031-9422(83)80022-3' M_ASO_00001 r_factor 3.5 M_ASO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ASO_00001 C1 C 0 0.486 1.919 3.062 1 M_ASO_00001 C2 C 0 -0.560 2.438 3.999 2 M_ASO_00001 C3 C 0 -0.592 3.957 3.950 3 M_ASO_00001 C4 C 0 0.788 4.537 4.187 4 M_ASO_00001 C5 C 0 1.801 3.886 3.258 5 M_ASO_00001 C6 C 0 3.238 4.272 3.535 6 M_ASO_00001 O2 O 0 -1.847 1.954 3.621 7 M_ASO_00001 O3 O 0 -1.498 4.463 4.921 8 M_ASO_00001 O4 O 0 0.793 5.959 4.020 9 M_ASO_00001 O5 O 0 1.769 2.457 3.371 10 M_ASO_00001 O6 O 0 3.667 3.861 4.837 11 M_ASO_00001 H11 H 0 0.579 0.887 3.112 12 M_ASO_00001 H12 H 0 0.210 2.191 2.059 13 M_ASO_00001 H2 H 0 -0.394 2.145 4.927 14 M_ASO_00001 H3 H 0 -0.909 4.189 3.050 15 M_ASO_00001 H4 H 0 1.040 4.372 5.141 16 M_ASO_00001 H5 H 0 1.619 4.180 2.249 17 M_ASO_00001 H61 H 0 3.254 5.297 3.519 18 M_ASO_00001 H62 H 0 3.835 3.862 2.746 19 M_ASO_00001 HO2 H 0 -2.135 1.521 4.145 20 M_ASO_00001 HO3 H 0 -2.251 4.117 4.877 21 M_ASO_00001 HO4 H 0 0.546 6.140 3.263 22 M_ASO_00001 HO6 H 0 3.545 3.068 5.041 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ASO_00001 C1 C2 SING 1 M_ASO_00001 C1 O5 SING 2 M_ASO_00001 C1 H11 SING 3 M_ASO_00001 C1 H12 SING 4 M_ASO_00001 C2 C3 SING 5 M_ASO_00001 C2 O2 SING 6 M_ASO_00001 C2 H2 SING 7 M_ASO_00001 C3 C4 SING 8 M_ASO_00001 C3 O3 SING 9 M_ASO_00001 C3 H3 SING 10 M_ASO_00001 C4 C5 SING 11 M_ASO_00001 C4 O4 SING 12 M_ASO_00001 C4 H4 SING 13 M_ASO_00001 C5 C6 SING 14 M_ASO_00001 C5 O5 SING 15 M_ASO_00001 C5 H5 SING 16 M_ASO_00001 C6 O6 SING 17 M_ASO_00001 C6 H61 SING 18 M_ASO_00001 C6 H62 SING 19 M_ASO_00001 O2 HO2 SING 20 M_ASO_00001 O3 HO3 SING 21 M_ASO_00001 O4 HO4 SING 22 M_ASO_00001 O6 HO6 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ASO_00001 SMILES 'C1C(C(C(C(O1)CO)O)O)O' M_ASO_00001 SMILES_CANONICAL 'C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O' M_ASO_00001 InChI 'InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1' M_ASO_00001 InChIKey MPCAJMNYNOGXPB-SLPGGIOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ASO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ASW_00001 # _pdbx_chem_comp_model.id M_ASW_00001 _pdbx_chem_comp_model.comp_id ASW # _pdbx_chem_comp_model_reference.model_id M_ASW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CIRTIG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ASW_00001 experiment_temperature 256.0 M_ASW_00001 publication_doi 10.1107/S0108270184008805 M_ASW_00001 r_factor 4.1 M_ASW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ASW_00001 C1 C 0 5.284 9.529 -2.193 1 M_ASW_00001 O2 O 0 6.495 9.262 -1.475 2 M_ASW_00001 C3 C 0 6.414 8.742 -0.237 3 M_ASW_00001 C4 C 0 5.241 8.573 0.488 4 M_ASW_00001 C5 C 0 5.296 8.030 1.760 5 M_ASW_00001 N6 N 0 4.031 7.863 2.433 6 M_ASW_00001 S7 S 0 3.763 6.827 3.638 7 M_ASW_00001 C8 C 0 4.167 5.243 3.018 8 M_ASW_00001 O9 O 0 2.359 6.871 3.894 9 M_ASW_00001 O10 O 0 4.668 7.100 4.709 10 M_ASW_00001 C11 C 0 6.487 7.660 2.312 11 M_ASW_00001 C12 C 0 7.652 7.793 1.574 12 M_ASW_00001 C13 C 0 7.640 8.317 0.302 13 M_ASW_00001 N14 N 0 8.790 8.427 -0.500 14 M_ASW_00001 C15 C 0 10.106 8.391 -0.038 15 M_ASW_00001 C16 C 0 10.535 9.262 0.985 16 M_ASW_00001 C17 C 0 9.714 10.273 1.563 17 M_ASW_00001 C18 C 0 10.173 11.095 2.524 18 M_ASW_00001 C19 C 0 11.500 10.960 2.985 19 M_ASW_00001 C20 C 0 12.329 10.051 2.447 20 M_ASW_00001 C21 C 0 11.887 9.169 1.426 21 M_ASW_00001 N22 N 0 12.790 8.311 0.888 22 M_ASW_00001 C23 C 0 12.373 7.518 -0.125 23 M_ASW_00001 C24 C 0 13.311 6.634 -0.701 24 M_ASW_00001 C25 C 0 12.974 5.839 -1.713 25 M_ASW_00001 C26 C 0 11.665 5.837 -2.230 26 M_ASW_00001 C27 C 0 10.729 6.628 -1.701 27 M_ASW_00001 C28 C 0 11.038 7.524 -0.627 28 M_ASW_00001 H1 H 0 4.765 10.169 -1.701 29 M_ASW_00001 H2 H 0 4.800 8.732 -2.303 30 M_ASW_00001 H3 H 0 5.494 9.894 -3.043 31 M_ASW_00001 H4 H 0 4.408 8.837 0.098 32 M_ASW_00001 H5 H 0 3.407 8.351 2.213 33 M_ASW_00001 H6 H 0 5.075 5.222 2.750 34 M_ASW_00001 H7 H 0 3.610 5.053 2.262 35 M_ASW_00001 H8 H 0 4.018 4.588 3.694 36 M_ASW_00001 H9 H 0 6.523 7.315 3.198 37 M_ASW_00001 H10 H 0 8.479 7.527 1.945 38 M_ASW_00001 H11 H 0 8.697 8.541 -1.204 39 M_ASW_00001 H12 H 0 8.810 10.381 1.245 40 M_ASW_00001 H13 H 0 9.602 11.755 2.913 41 M_ASW_00001 H14 H 0 11.811 11.522 3.686 42 M_ASW_00001 H15 H 0 13.234 10.000 2.750 43 M_ASW_00001 H16 H 0 14.192 6.596 -0.350 44 M_ASW_00001 H17 H 0 13.628 5.264 -2.083 45 M_ASW_00001 H18 H 0 11.437 5.264 -2.954 46 M_ASW_00001 H19 H 0 9.831 6.596 -2.034 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ASW_00001 C1 O2 SING 1 M_ASW_00001 O2 C3 SING 2 M_ASW_00001 O10 S7 DOUB 3 M_ASW_00001 C4 C3 DOUB 4 M_ASW_00001 C4 C5 SING 5 M_ASW_00001 C8 S7 SING 6 M_ASW_00001 C3 C13 SING 7 M_ASW_00001 S7 N6 SING 8 M_ASW_00001 S7 O9 DOUB 9 M_ASW_00001 N6 C5 SING 10 M_ASW_00001 C5 C11 DOUB 11 M_ASW_00001 C26 C27 DOUB 12 M_ASW_00001 C26 C25 SING 13 M_ASW_00001 C27 C28 SING 14 M_ASW_00001 C13 N14 SING 15 M_ASW_00001 C13 C12 DOUB 16 M_ASW_00001 N14 C15 SING 17 M_ASW_00001 C25 C24 DOUB 18 M_ASW_00001 C11 C12 SING 19 M_ASW_00001 C28 C15 DOUB 20 M_ASW_00001 C28 C23 SING 21 M_ASW_00001 C15 C16 SING 22 M_ASW_00001 C24 C23 SING 23 M_ASW_00001 C23 N22 DOUB 24 M_ASW_00001 C16 C17 DOUB 25 M_ASW_00001 C16 C21 SING 26 M_ASW_00001 C17 C18 SING 27 M_ASW_00001 N22 C21 SING 28 M_ASW_00001 C21 C20 DOUB 29 M_ASW_00001 C18 C19 DOUB 30 M_ASW_00001 C20 C19 SING 31 M_ASW_00001 C1 H1 SING 32 M_ASW_00001 C1 H2 SING 33 M_ASW_00001 C1 H3 SING 34 M_ASW_00001 C4 H4 SING 35 M_ASW_00001 N6 H5 SING 36 M_ASW_00001 C8 H6 SING 37 M_ASW_00001 C8 H7 SING 38 M_ASW_00001 C8 H8 SING 39 M_ASW_00001 C11 H9 SING 40 M_ASW_00001 C12 H10 SING 41 M_ASW_00001 N14 H11 SING 42 M_ASW_00001 C17 H12 SING 43 M_ASW_00001 C18 H13 SING 44 M_ASW_00001 C19 H14 SING 45 M_ASW_00001 C20 H15 SING 46 M_ASW_00001 C24 H16 SING 47 M_ASW_00001 C25 H17 SING 48 M_ASW_00001 C26 H18 SING 49 M_ASW_00001 C27 H19 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ASW_00001 SMILES 'COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C' M_ASW_00001 SMILES_CANONICAL 'COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C' M_ASW_00001 InChI ;InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) ; M_ASW_00001 InChIKey XCPGHVQEEXUHNC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ASW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ATQ_00001 # _pdbx_chem_comp_model.id M_ATQ_00001 _pdbx_chem_comp_model.comp_id ATQ # _pdbx_chem_comp_model_reference.model_id M_ATQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XUVPIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ATQ_00001 experiment_temperature 120.0 M_ATQ_00001 publication_doi None M_ATQ_00001 r_factor 5.67 M_ATQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ATQ_00001 N1 N 0 -3.447 7.483 -0.047 1 M_ATQ_00001 C2 C 0 -2.838 6.851 0.893 2 M_ATQ_00001 S3 S 0 -3.732 5.503 1.661 3 M_ATQ_00001 C4 C 0 -5.229 6.047 0.805 4 M_ATQ_00001 C5 C 0 -4.709 6.832 -0.395 5 M_ATQ_00001 N2 N 0 -1.596 7.098 1.326 6 M_ATQ_00001 H41 H 0 -5.770 5.272 0.513 7 M_ATQ_00001 H42 H 0 -5.782 6.623 1.391 8 M_ATQ_00001 H51 H 0 -5.374 7.514 -0.663 9 M_ATQ_00001 H52 H 0 -4.569 6.219 -1.160 10 M_ATQ_00001 HN21 H 0 -1.254 6.616 1.978 11 M_ATQ_00001 HN22 H 0 -1.122 7.742 0.960 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ATQ_00001 N1 C2 DOUB 1 M_ATQ_00001 N1 C5 SING 2 M_ATQ_00001 C2 S3 SING 3 M_ATQ_00001 C2 N2 SING 4 M_ATQ_00001 S3 C4 SING 5 M_ATQ_00001 C4 C5 SING 6 M_ATQ_00001 C4 H41 SING 7 M_ATQ_00001 C4 H42 SING 8 M_ATQ_00001 C5 H51 SING 9 M_ATQ_00001 C5 H52 SING 10 M_ATQ_00001 N2 HN21 SING 11 M_ATQ_00001 N2 HN22 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ATQ_00001 SMILES 'C1CSC(=N1)N' M_ATQ_00001 SMILES_CANONICAL 'C1CSC(=N1)N' M_ATQ_00001 InChI 'InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)' M_ATQ_00001 InChIKey REGFWZVTTFGQOJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ATQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ATV_00001 # _pdbx_chem_comp_model.id M_ATV_00001 _pdbx_chem_comp_model.comp_id ATV # _pdbx_chem_comp_model_reference.model_id M_ATV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UXOYIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ATV_00001 experiment_temperature 110.0 M_ATV_00001 publication_doi 10.1093/nar/gkp1174 M_ATV_00001 r_factor 6.55 M_ATV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ATV_00001 OAA O 0 6.325 10.597 13.417 1 M_ATV_00001 OAB O 0 4.500 10.187 9.272 2 M_ATV_00001 CAC C 0 4.956 14.595 13.772 3 M_ATV_00001 CAD C 0 3.202 14.197 9.280 4 M_ATV_00001 CAE C 0 4.293 15.141 12.723 5 M_ATV_00001 CAF C 0 3.405 14.948 10.407 6 M_ATV_00001 CAG C 0 5.450 13.260 13.703 7 M_ATV_00001 CAH C 0 3.647 12.863 9.223 8 M_ATV_00001 CAI C 0 4.827 6.754 11.611 9 M_ATV_00001 CAJ C 0 5.882 8.999 11.273 10 M_ATV_00001 OAK O 0 3.697 7.738 11.449 11 M_ATV_00001 CAL C 0 5.709 11.119 12.506 12 M_ATV_00001 CAM C 0 4.727 10.896 10.239 13 M_ATV_00001 CAN C 0 4.064 14.414 11.531 14 M_ATV_00001 CAO C 0 5.217 12.513 12.564 15 M_ATV_00001 CAP C 0 4.296 12.309 10.300 16 M_ATV_00001 CAQ C 0 4.536 13.069 11.467 17 M_ATV_00001 CAR C 0 5.005 8.067 12.043 18 M_ATV_00001 NAS N 0 5.413 10.397 11.345 19 M_ATV_00001 HAC H 0 5.207 15.083 14.663 20 M_ATV_00001 HAD H 0 2.783 14.545 8.531 21 M_ATV_00001 HAE H 0 3.963 16.126 12.738 22 M_ATV_00001 HAF H 0 3.016 15.884 10.410 23 M_ATV_00001 HAG H 0 6.000 12.889 14.479 24 M_ATV_00001 HAH H 0 3.439 12.289 8.323 25 M_ATV_00001 HAI H 0 4.310 6.004 12.208 26 M_ATV_00001 HAIA H 0 4.894 6.591 10.698 27 M_ATV_00001 HAJ H 0 5.929 8.722 10.340 28 M_ATV_00001 HAJA H 0 6.761 8.980 11.643 29 M_ATV_00001 HAR H 0 4.862 8.286 12.980 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ATV_00001 OAA CAL DOUB 1 M_ATV_00001 OAB CAM DOUB 2 M_ATV_00001 CAC CAE DOUB 3 M_ATV_00001 CAC CAG SING 4 M_ATV_00001 CAD CAF DOUB 5 M_ATV_00001 CAD CAH SING 6 M_ATV_00001 CAE CAN SING 7 M_ATV_00001 CAF CAN SING 8 M_ATV_00001 CAG CAO DOUB 9 M_ATV_00001 CAH CAP DOUB 10 M_ATV_00001 CAI OAK SING 11 M_ATV_00001 CAI CAR SING 12 M_ATV_00001 CAJ CAR SING 13 M_ATV_00001 CAJ NAS SING 14 M_ATV_00001 OAK CAR SING 15 M_ATV_00001 CAL CAO SING 16 M_ATV_00001 CAL NAS SING 17 M_ATV_00001 CAM CAP SING 18 M_ATV_00001 CAM NAS SING 19 M_ATV_00001 CAN CAQ DOUB 20 M_ATV_00001 CAO CAQ SING 21 M_ATV_00001 CAP CAQ SING 22 M_ATV_00001 CAC HAC SING 23 M_ATV_00001 CAD HAD SING 24 M_ATV_00001 CAE HAE SING 25 M_ATV_00001 CAF HAF SING 26 M_ATV_00001 CAG HAG SING 27 M_ATV_00001 CAH HAH SING 28 M_ATV_00001 CAI HAI SING 29 M_ATV_00001 CAI HAIA SING 30 M_ATV_00001 CAJ HAJ SING 31 M_ATV_00001 CAJ HAJA SING 32 M_ATV_00001 CAR HAR SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ATV_00001 SMILES 'c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC4CO4' M_ATV_00001 SMILES_CANONICAL 'c1cc2cccc3c2c(c1)C(=O)N(C3=O)C[C@@H]4CO4' M_ATV_00001 InChI ;InChI=1S/C15H11NO3/c17-14-11-5-1-3-9-4-2-6-12(13(9)11)15(18)16(14)7-10-8-19-10/h1-6,10H,7-8H2/t10-/m1/s1 ; M_ATV_00001 InChIKey TVMJTOKZNPCXOO-SNVBAGLBSA-N # _pdbx_chem_comp_model_audit.model_id M_ATV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AUP_00001 # _pdbx_chem_comp_model.id M_AUP_00001 _pdbx_chem_comp_model.comp_id AUP # _pdbx_chem_comp_model_reference.model_id M_AUP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JOQFUQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AUP_00001 experiment_temperature 295.0 M_AUP_00001 publication_doi 10.1039/a808408d M_AUP_00001 r_factor 6.3 M_AUP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AUP_00001 C1 C 0 1.092 2.020 3.381 1 M_AUP_00001 C2 C 0 -0.065 2.941 3.348 2 M_AUP_00001 C3 C 0 -1.082 2.909 4.470 3 M_AUP_00001 C4 C 0 -0.559 2.238 5.716 4 M_AUP_00001 C5 C 0 -0.029 0.879 5.325 5 M_AUP_00001 C6 C 0 1.212 1.047 4.501 6 M_AUP_00001 C7 C 0 1.987 2.242 2.374 7 M_AUP_00001 P P 0 1.513 3.690 1.404 8 M_AUP_00001 C9 C 0 -0.058 3.787 2.290 9 M_AUP_00001 N14 N 0 -0.618 5.892 1.343 10 M_AUP_00001 C15 C 0 -1.519 6.809 1.003 11 M_AUP_00001 C16 C 0 -2.858 6.671 1.212 12 M_AUP_00001 C17 C 0 -3.318 5.543 1.764 13 M_AUP_00001 C18 C 0 -2.415 4.576 2.126 14 M_AUP_00001 C19 C 0 -1.073 4.785 1.934 15 M_AUP_00001 C24 C 0 0.318 2.143 -2.753 16 M_AUP_00001 C25 C 0 -0.286 1.635 -1.649 17 M_AUP_00001 C26 C 0 0.058 2.072 -0.389 18 M_AUP_00001 C27 C 0 1.027 3.040 -0.236 19 M_AUP_00001 C28 C 0 1.655 3.522 -1.376 20 M_AUP_00001 C29 C 0 1.283 3.085 -2.613 21 M_AUP_00001 N35 N 0 3.887 2.071 0.992 22 M_AUP_00001 C36 C 0 3.266 1.588 2.083 23 M_AUP_00001 C37 C 0 3.838 0.585 2.811 24 M_AUP_00001 C38 C 0 5.034 0.059 2.385 25 M_AUP_00001 C39 C 0 5.651 0.514 1.304 26 M_AUP_00001 C40 C 0 5.042 1.520 0.646 27 M_AUP_00001 H31 H 0 -1.422 3.715 4.555 28 M_AUP_00001 H32 H 0 -1.895 2.373 4.087 29 M_AUP_00001 H41 H 0 0.242 2.712 6.084 30 M_AUP_00001 H42 H 0 -1.234 2.218 6.225 31 M_AUP_00001 H51 H 0 -0.856 0.480 4.867 32 M_AUP_00001 H52 H 0 0.183 0.367 6.147 33 M_AUP_00001 H61 H 0 1.438 0.325 4.196 34 M_AUP_00001 H62 H 0 1.944 1.328 5.070 35 M_AUP_00001 H15 H 0 -1.195 7.586 0.686 36 M_AUP_00001 H16 H 0 -3.351 7.261 1.092 37 M_AUP_00001 H17 H 0 -4.135 5.411 1.919 38 M_AUP_00001 H18 H 0 -2.717 3.842 2.434 39 M_AUP_00001 H24 H 0 0.094 1.837 -3.557 40 M_AUP_00001 H25 H 0 -0.856 1.045 -1.685 41 M_AUP_00001 H26 H 0 -0.433 1.738 0.406 42 M_AUP_00001 H28 H 0 2.258 4.196 -1.295 43 M_AUP_00001 H29 H 0 1.693 3.348 -3.339 44 M_AUP_00001 H37 H 0 3.547 0.367 3.541 45 M_AUP_00001 H38 H 0 5.281 -0.579 2.871 46 M_AUP_00001 H39 H 0 6.451 0.085 0.983 47 M_AUP_00001 H40 H 0 5.455 1.907 -0.031 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AUP_00001 C1 C2 SING 1 M_AUP_00001 C1 C6 SING 2 M_AUP_00001 C1 C7 DOUB 3 M_AUP_00001 C2 C3 SING 4 M_AUP_00001 C2 C9 DOUB 5 M_AUP_00001 C3 C4 SING 6 M_AUP_00001 C3 H31 SING 7 M_AUP_00001 C3 H32 SING 8 M_AUP_00001 C4 C5 SING 9 M_AUP_00001 C4 H41 SING 10 M_AUP_00001 C4 H42 SING 11 M_AUP_00001 C5 C6 SING 12 M_AUP_00001 C5 H51 SING 13 M_AUP_00001 C5 H52 SING 14 M_AUP_00001 C6 H61 SING 15 M_AUP_00001 C6 H62 SING 16 M_AUP_00001 C7 P SING 17 M_AUP_00001 C7 C36 SING 18 M_AUP_00001 P C9 SING 19 M_AUP_00001 P C27 SING 20 M_AUP_00001 C9 C19 SING 21 M_AUP_00001 N14 C15 SING 22 M_AUP_00001 N14 C19 DOUB 23 M_AUP_00001 C15 C16 DOUB 24 M_AUP_00001 C15 H15 SING 25 M_AUP_00001 C16 C17 SING 26 M_AUP_00001 C16 H16 SING 27 M_AUP_00001 C17 C18 DOUB 28 M_AUP_00001 C17 H17 SING 29 M_AUP_00001 C18 C19 SING 30 M_AUP_00001 C18 H18 SING 31 M_AUP_00001 C24 C25 DOUB 32 M_AUP_00001 C24 C29 SING 33 M_AUP_00001 C24 H24 SING 34 M_AUP_00001 C25 C26 SING 35 M_AUP_00001 C25 H25 SING 36 M_AUP_00001 C26 C27 DOUB 37 M_AUP_00001 C26 H26 SING 38 M_AUP_00001 C27 C28 SING 39 M_AUP_00001 C28 C29 DOUB 40 M_AUP_00001 C28 H28 SING 41 M_AUP_00001 C29 H29 SING 42 M_AUP_00001 N35 C36 DOUB 43 M_AUP_00001 N35 C40 SING 44 M_AUP_00001 C36 C37 SING 45 M_AUP_00001 C37 C38 DOUB 46 M_AUP_00001 C37 H37 SING 47 M_AUP_00001 C38 C39 SING 48 M_AUP_00001 C38 H38 SING 49 M_AUP_00001 C39 C40 DOUB 50 M_AUP_00001 C39 H39 SING 51 M_AUP_00001 C40 H40 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AUP_00001 SMILES 'c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5ccccn5' M_AUP_00001 SMILES_CANONICAL 'c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5ccccn5' M_AUP_00001 InChI ;InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2 ; M_AUP_00001 InChIKey GSKNNHAAFLPYHG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AUP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AX2_00001 # _pdbx_chem_comp_model.id M_AX2_00001 _pdbx_chem_comp_model.comp_id AX2 # _pdbx_chem_comp_model_reference.model_id M_AX2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MELAMI01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AX2_00001 experiment_temperature 295.0 M_AX2_00001 publication_doi 10.1063/1.1680766 M_AX2_00001 r_factor 2.1 M_AX2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AX2_00001 C2 C 0 1.617 -2.586 0.499 1 M_AX2_00001 C4 C 0 0.011 -1.458 1.617 2 M_AX2_00001 C6 C 0 0.419 -3.622 2.112 3 M_AX2_00001 N7 N 0 2.549 -2.616 -0.460 4 M_AX2_00001 N8 N 0 0.145 -4.719 2.840 5 M_AX2_00001 N5 N 0 -0.316 -2.523 2.348 6 M_AX2_00001 N9 N 0 -0.638 -0.292 1.863 7 M_AX2_00001 N3 N 0 0.952 -1.432 0.673 8 M_AX2_00001 N1 N 0 1.409 -3.697 1.218 9 M_AX2_00001 HN7 H 0 2.985 -3.282 -0.526 10 M_AX2_00001 HN7A H 0 2.799 -1.899 -0.768 11 M_AX2_00001 HN8 H 0 0.523 -5.316 2.675 12 M_AX2_00001 HN8A H 0 -0.548 -4.733 3.288 13 M_AX2_00001 HN9 H 0 -0.605 0.262 1.226 14 M_AX2_00001 HN9A H 0 -1.314 -0.359 2.244 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AX2_00001 C2 N7 SING 1 M_AX2_00001 C2 N3 DOUB 2 M_AX2_00001 C2 N1 SING 3 M_AX2_00001 C4 N5 DOUB 4 M_AX2_00001 C4 N9 SING 5 M_AX2_00001 C4 N3 SING 6 M_AX2_00001 C6 N8 SING 7 M_AX2_00001 C6 N5 SING 8 M_AX2_00001 C6 N1 DOUB 9 M_AX2_00001 N7 HN7 SING 10 M_AX2_00001 N7 HN7A SING 11 M_AX2_00001 N8 HN8 SING 12 M_AX2_00001 N8 HN8A SING 13 M_AX2_00001 N9 HN9 SING 14 M_AX2_00001 N9 HN9A SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AX2_00001 SMILES 'c1(nc(nc(n1)N)N)N' M_AX2_00001 SMILES_CANONICAL 'c1(nc(nc(n1)N)N)N' M_AX2_00001 InChI 'InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)' M_AX2_00001 InChIKey JDSHMPZPIAZGSV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AX2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AX7_00001 # _pdbx_chem_comp_model.id M_AX7_00001 _pdbx_chem_comp_model.comp_id AX7 # _pdbx_chem_comp_model_reference.model_id M_AX7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIQLEU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AX7_00001 experiment_temperature 295.0 M_AX7_00001 publication_doi None M_AX7_00001 r_factor 3.52 M_AX7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AX7_00001 NAF N 0 2.146 1.611 4.667 1 M_AX7_00001 CAI C 0 2.450 0.867 3.541 2 M_AX7_00001 CAD C 0 2.122 1.024 2.215 3 M_AX7_00001 CAB C 0 2.618 0.077 1.338 4 M_AX7_00001 CAC C 0 3.404 -0.976 1.779 5 M_AX7_00001 CAE C 0 3.728 -1.129 3.108 6 M_AX7_00001 CAJ C 0 3.236 -0.187 4.001 7 M_AX7_00001 NAG N 0 3.415 -0.083 5.385 8 M_AX7_00001 CAH C 0 2.736 1.000 5.718 9 M_AX7_00001 NAA N 0 2.569 1.443 6.981 10 M_AX7_00001 HNAF H 0 1.639 2.272 4.730 11 M_AX7_00001 HAD H 0 1.559 1.779 1.927 12 M_AX7_00001 HAB H 0 2.422 0.141 0.386 13 M_AX7_00001 HAC H 0 3.742 -1.648 1.160 14 M_AX7_00001 HAE H 0 4.267 -1.852 3.419 15 M_AX7_00001 HNAA H 0 2.299 2.232 7.079 16 M_AX7_00001 HNAB H 0 3.118 1.088 7.707 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AX7_00001 NAF CAI SING 1 M_AX7_00001 NAF CAH SING 2 M_AX7_00001 CAI CAD DOUB 3 M_AX7_00001 CAI CAJ SING 4 M_AX7_00001 CAD CAB SING 5 M_AX7_00001 CAB CAC DOUB 6 M_AX7_00001 CAC CAE SING 7 M_AX7_00001 CAE CAJ DOUB 8 M_AX7_00001 CAJ NAG SING 9 M_AX7_00001 NAG CAH DOUB 10 M_AX7_00001 CAH NAA SING 11 M_AX7_00001 NAF HNAF SING 12 M_AX7_00001 CAD HAD SING 13 M_AX7_00001 CAB HAB SING 14 M_AX7_00001 CAC HAC SING 15 M_AX7_00001 CAE HAE SING 16 M_AX7_00001 NAA HNAA SING 17 M_AX7_00001 NAA HNAB SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AX7_00001 SMILES 'c1ccc2c(c1)[nH]c(n2)N' M_AX7_00001 SMILES_CANONICAL 'c1ccc2c(c1)[nH]c(n2)N' M_AX7_00001 InChI 'InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)' M_AX7_00001 InChIKey JWYUFVNJZUSCSM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AX7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AXR_00001 # _pdbx_chem_comp_model.id M_AXR_00001 _pdbx_chem_comp_model.comp_id AXR # _pdbx_chem_comp_model_reference.model_id M_AXR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JUQSET # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AXR_00001 experiment_temperature 100.0 M_AXR_00001 publication_doi 10.1021/jp9837840 M_AXR_00001 r_factor 6.21 M_AXR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AXR_00001 O5 O 0 -4.536 -6.596 0.039 1 M_AXR_00001 C5 C 0 -5.320 -6.913 1.188 2 M_AXR_00001 C4 C 0 -6.195 -8.130 0.963 3 M_AXR_00001 O4 O 0 -7.034 -7.939 -0.179 4 M_AXR_00001 C3 C 0 -5.438 -9.416 0.624 5 M_AXR_00001 O3 O 0 -4.922 -10.082 1.779 6 M_AXR_00001 C2 C 0 -6.512 -10.261 -0.055 7 M_AXR_00001 O2 O 0 -6.015 -11.133 -1.073 8 M_AXR_00001 C1 C 0 -7.546 -9.227 -0.548 9 M_AXR_00001 O1 O 0 -8.740 -9.518 0.121 10 M_AXR_00001 C6 C 0 -9.856 -8.742 -0.350 11 M_AXR_00001 HO5 H 0 -4.993 -5.898 -0.317 12 M_AXR_00001 H5 H 0 -5.945 -6.213 1.510 13 M_AXR_00001 H5A H 0 -4.732 -7.131 2.012 14 M_AXR_00001 H4 H 0 -6.701 -8.301 1.818 15 M_AXR_00001 H3 H 0 -4.651 -9.262 -0.045 16 M_AXR_00001 HO3 H 0 -4.136 -9.820 1.926 17 M_AXR_00001 H2 H 0 -6.950 -10.832 0.601 18 M_AXR_00001 HO2 H 0 -5.427 -10.770 -1.600 19 M_AXR_00001 H1 H 0 -7.639 -9.164 -1.406 20 M_AXR_00001 H6 H 0 -10.641 -9.100 0.221 21 M_AXR_00001 H6A H 0 -9.887 -8.795 -1.402 22 M_AXR_00001 H6B H 0 -9.745 -7.797 -0.095 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AXR_00001 C5 O5 SING 1 M_AXR_00001 O5 HO5 SING 2 M_AXR_00001 C4 C5 SING 3 M_AXR_00001 C5 H5 SING 4 M_AXR_00001 C5 H5A SING 5 M_AXR_00001 C4 C3 SING 6 M_AXR_00001 C4 O4 SING 7 M_AXR_00001 C4 H4 SING 8 M_AXR_00001 O4 C1 SING 9 M_AXR_00001 O3 C3 SING 10 M_AXR_00001 C3 C2 SING 11 M_AXR_00001 C3 H3 SING 12 M_AXR_00001 O3 HO3 SING 13 M_AXR_00001 C2 O2 SING 14 M_AXR_00001 C2 C1 SING 15 M_AXR_00001 C2 H2 SING 16 M_AXR_00001 O2 HO2 SING 17 M_AXR_00001 O1 C1 SING 18 M_AXR_00001 C1 H1 SING 19 M_AXR_00001 O1 C6 SING 20 M_AXR_00001 C6 H6 SING 21 M_AXR_00001 C6 H6A SING 22 M_AXR_00001 C6 H6B SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AXR_00001 SMILES 'COC1C(C(C(O1)CO)O)O' M_AXR_00001 SMILES_CANONICAL 'CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O' M_AXR_00001 InChI 'InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1' M_AXR_00001 InChIKey NALRCAPFICWVAQ-ZXXMMSQZSA-N # _pdbx_chem_comp_model_audit.model_id M_AXR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AYA_00001 # _pdbx_chem_comp_model.id M_AYA_00001 _pdbx_chem_comp_model.comp_id AYA # _pdbx_chem_comp_model_reference.model_id M_AYA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ATUVIU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AYA_00001 experiment_temperature 105.0 M_AYA_00001 publication_doi 10.1107/S1600536804009353 M_AYA_00001 r_factor 3.67 M_AYA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AYA_00001 N N 0 6.925 0.815 1.122 1 M_AYA_00001 CA C 0 7.543 0.220 2.301 2 M_AYA_00001 CB C 0 8.492 -0.904 1.862 3 M_AYA_00001 C C 0 8.326 1.233 3.136 4 M_AYA_00001 O O 0 8.448 1.124 4.347 5 M_AYA_00001 OXT O 0 8.893 2.179 2.411 6 M_AYA_00001 CT C 0 5.881 1.651 1.243 7 M_AYA_00001 OT O 0 5.399 1.903 2.369 8 M_AYA_00001 CM C 0 5.310 2.226 -0.026 9 M_AYA_00001 H H 0 7.311 0.768 0.442 10 M_AYA_00001 HA H 0 6.832 -0.115 2.911 11 M_AYA_00001 HB1 H 0 8.000 -1.602 1.413 12 M_AYA_00001 HB2 H 0 8.939 -1.323 2.630 13 M_AYA_00001 HB3 H 0 9.141 -0.525 1.315 14 M_AYA_00001 HXT H 0 9.375 2.639 2.906 15 M_AYA_00001 HM1 H 0 5.804 2.040 -0.758 16 M_AYA_00001 HM2 H 0 4.395 1.761 -0.155 17 M_AYA_00001 HM3 H 0 5.182 3.116 0.000 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AYA_00001 N CA SING 1 M_AYA_00001 N CT SING 2 M_AYA_00001 N H SING 3 M_AYA_00001 CA CB SING 4 M_AYA_00001 CA C SING 5 M_AYA_00001 CA HA SING 6 M_AYA_00001 CB HB1 SING 7 M_AYA_00001 CB HB2 SING 8 M_AYA_00001 CB HB3 SING 9 M_AYA_00001 C O DOUB 10 M_AYA_00001 C OXT SING 11 M_AYA_00001 OXT HXT SING 12 M_AYA_00001 CT OT DOUB 13 M_AYA_00001 CT CM SING 14 M_AYA_00001 CM HM1 SING 15 M_AYA_00001 CM HM2 SING 16 M_AYA_00001 CM HM3 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AYA_00001 SMILES 'CC(C(=O)O)NC(=O)C' M_AYA_00001 SMILES_CANONICAL 'C[C@@H](C(=O)O)NC(=O)C' M_AYA_00001 InChI 'InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1' M_AYA_00001 InChIKey KTHDTJVBEPMMGL-VKHMYHEASA-N # _pdbx_chem_comp_model_audit.model_id M_AYA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AYE_00001 # _pdbx_chem_comp_model.id M_AYE_00001 _pdbx_chem_comp_model.comp_id AYE # _pdbx_chem_comp_model_reference.model_id M_AYE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAWKUN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AYE_00001 experiment_temperature 295.0 M_AYE_00001 publication_doi 10.1107/S0108270189004026 M_AYE_00001 r_factor 3.22 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AYE_00001 C2 C 0 10.320 5.712 3.578 1 M_AYE_00001 C3 C 0 9.947 6.652 2.873 2 M_AYE_00001 C1 C 0 9.769 4.684 4.226 3 M_AYE_00001 N1 N 0 8.635 3.697 4.105 4 M_AYE_00001 H2 H 0 11.392 5.724 3.708 5 M_AYE_00001 H3 H 0 8.898 6.777 2.651 6 M_AYE_00001 H3A H 0 10.670 7.351 2.478 7 M_AYE_00001 H1 H 0 10.631 4.008 4.323 8 M_AYE_00001 H1A H 0 9.550 5.141 5.203 9 M_AYE_00001 HN1 H 0 8.638 3.086 4.896 10 M_AYE_00001 HN1A H 0 7.766 4.191 4.068 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AYE_00001 C2 C3 DOUB 1 M_AYE_00001 C2 C1 SING 2 M_AYE_00001 C1 N1 SING 3 M_AYE_00001 C2 H2 SING 4 M_AYE_00001 C3 H3 SING 5 M_AYE_00001 C3 H3A SING 6 M_AYE_00001 C1 H1 SING 7 M_AYE_00001 C1 H1A SING 8 M_AYE_00001 N1 HN1 SING 9 M_AYE_00001 N1 HN1A SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AYE_00001 SMILES C=CCN M_AYE_00001 SMILES_CANONICAL C=CCN M_AYE_00001 InChI InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2 M_AYE_00001 InChIKey VVJKKWFAADXIJK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AYE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AZ1_00001 # _pdbx_chem_comp_model.id M_AZ1_00001 _pdbx_chem_comp_model.comp_id AZ1 # _pdbx_chem_comp_model_reference.model_id M_AZ1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEXQIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AZ1_00001 experiment_temperature 173.0 M_AZ1_00001 publication_doi 10.1021/ja312133k M_AZ1_00001 r_factor 3.5 M_AZ1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AZ1_00001 C1 C 0 6.053 -1.406 9.492 1 M_AZ1_00001 C2 C 0 7.458 -1.885 9.732 2 M_AZ1_00001 C3 C 0 8.293 -1.042 10.676 3 M_AZ1_00001 C4 C 0 9.635 -1.713 10.947 4 M_AZ1_00001 C5 C 0 10.523 -0.976 11.943 5 M_AZ1_00001 C6 C 0 11.840 -1.713 12.170 6 M_AZ1_00001 C7 C 0 12.750 -1.053 13.193 7 M_AZ1_00001 C8 C 0 14.036 -1.855 13.393 8 M_AZ1_00001 C9 C 0 15.019 -1.205 14.319 9 M_AZ1_00001 O1 O 0 5.389 -2.177 8.665 10 M_AZ1_00001 O2 O 0 5.580 -0.410 10.005 11 M_AZ1_00001 O3 O 0 16.232 -1.162 13.990 12 M_AZ1_00001 O4 O 0 14.593 -0.729 15.408 13 M_AZ1_00001 H21 H 0 7.414 -2.806 10.094 14 M_AZ1_00001 H22 H 0 7.924 -1.932 8.860 15 M_AZ1_00001 H31 H 0 8.444 -0.149 10.276 16 M_AZ1_00001 H32 H 0 7.806 -0.919 11.530 17 M_AZ1_00001 H41 H 0 9.468 -2.628 11.289 18 M_AZ1_00001 H42 H 0 10.124 -1.798 10.091 19 M_AZ1_00001 H51 H 0 10.711 -0.065 11.603 20 M_AZ1_00001 H52 H 0 10.044 -0.886 12.805 21 M_AZ1_00001 H61 H 0 11.641 -2.635 12.470 22 M_AZ1_00001 H62 H 0 12.323 -1.776 11.308 23 M_AZ1_00001 H71 H 0 12.978 -0.139 12.888 24 M_AZ1_00001 H72 H 0 12.273 -0.977 14.057 25 M_AZ1_00001 H81 H 0 13.802 -2.748 13.752 26 M_AZ1_00001 H82 H 0 14.468 -1.989 12.512 27 M_AZ1_00001 HO1 H 0 4.517 -1.827 8.454 28 M_AZ1_00001 HO4 H 0 15.207 -0.365 15.870 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AZ1_00001 C1 C2 SING 1 M_AZ1_00001 C1 O1 SING 2 M_AZ1_00001 C1 O2 DOUB 3 M_AZ1_00001 C2 C3 SING 4 M_AZ1_00001 C2 H21 SING 5 M_AZ1_00001 C2 H22 SING 6 M_AZ1_00001 C3 C4 SING 7 M_AZ1_00001 C3 H31 SING 8 M_AZ1_00001 C3 H32 SING 9 M_AZ1_00001 C4 C5 SING 10 M_AZ1_00001 C4 H41 SING 11 M_AZ1_00001 C4 H42 SING 12 M_AZ1_00001 C5 C6 SING 13 M_AZ1_00001 C5 H51 SING 14 M_AZ1_00001 C5 H52 SING 15 M_AZ1_00001 C6 C7 SING 16 M_AZ1_00001 C6 H61 SING 17 M_AZ1_00001 C6 H62 SING 18 M_AZ1_00001 C7 C8 SING 19 M_AZ1_00001 C7 H71 SING 20 M_AZ1_00001 C7 H72 SING 21 M_AZ1_00001 C8 C9 SING 22 M_AZ1_00001 C8 H81 SING 23 M_AZ1_00001 C8 H82 SING 24 M_AZ1_00001 C9 O3 DOUB 25 M_AZ1_00001 C9 O4 SING 26 M_AZ1_00001 O1 HO1 SING 27 M_AZ1_00001 O4 HO4 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AZ1_00001 SMILES 'C(CCCC(=O)O)CCCC(=O)O' M_AZ1_00001 SMILES_CANONICAL 'C(CCCC(=O)O)CCCC(=O)O' M_AZ1_00001 InChI 'InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)' M_AZ1_00001 InChIKey BDJRBEYXGGNYIS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AZ1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AZI_00001 # _pdbx_chem_comp_model.id M_AZI_00001 _pdbx_chem_comp_model.comp_id AZI # _pdbx_chem_comp_model_reference.model_id M_AZI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEHHOW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AZI_00001 experiment_temperature 293.0 M_AZI_00001 publication_doi 10.1016/j.molstruc.2005.10.038 M_AZI_00001 r_factor 1.83 M_AZI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AZI_00001 N1 N -1 1.213 1.562 -3.721 1 M_AZI_00001 N2 N 1 1.299 0.479 -3.277 2 M_AZI_00001 N3 N -1 1.385 -0.604 -2.834 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AZI_00001 N1 N2 DOUB 1 M_AZI_00001 N2 N3 DOUB 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AZI_00001 SMILES '[N-]=[N+]=[N-]' M_AZI_00001 SMILES_CANONICAL '[N-]=[N+]=[N-]' M_AZI_00001 InChI InChI=1S/N3/c1-3-2/q-1 M_AZI_00001 InChIKey IVRMZWNICZWHMI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AZI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AZM_00001 # _pdbx_chem_comp_model.id M_AZM_00001 _pdbx_chem_comp_model.comp_id AZM # _pdbx_chem_comp_model_reference.model_id M_AZM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ATDZSA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AZM_00001 experiment_temperature 295.0 M_AZM_00001 publication_doi 10.1021/js960264c M_AZM_00001 r_factor 2.63 M_AZM_00001 all_atoms_have_sites Y M_AZM_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AZM_00001 C1 C 0 1.375 2.842 2.543 1 M_AZM_00001 C2 C 0 2.244 0.676 2.626 2 M_AZM_00001 C3 C 0 2.069 -1.473 1.565 3 M_AZM_00001 C4 C 0 2.641 -2.850 1.528 4 M_AZM_00001 N1 N 0 -0.228 4.847 3.423 5 M_AZM_00001 N2 N 0 2.804 1.467 3.510 6 M_AZM_00001 N3 N 0 2.292 2.741 3.448 7 M_AZM_00001 N4 N 0 2.630 -0.624 2.491 8 M_AZM_00001 O1 O 0 1.629 5.345 1.943 9 M_AZM_00001 O2 O 0 -0.316 4.044 1.109 10 M_AZM_00001 O3 O 0 1.167 -1.086 0.853 11 M_AZM_00001 S1 S 0 0.590 4.394 2.162 12 M_AZM_00001 S2 S 0 1.016 1.407 1.657 13 M_AZM_00001 H41 H 0 3.575 -2.803 1.313 14 M_AZM_00001 H42 H 0 2.530 -3.266 2.386 15 M_AZM_00001 H43 H 0 2.185 -3.368 0.860 16 M_AZM_00001 HN11 H 0 -0.939 4.475 3.543 17 M_AZM_00001 HN12 H 0 0.152 5.329 3.941 18 M_AZM_00001 HN4 H 0 3.233 -0.872 2.970 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AZM_00001 C1 N3 DOUB 1 M_AZM_00001 C1 S1 SING 2 M_AZM_00001 C1 S2 SING 3 M_AZM_00001 C2 N2 DOUB 4 M_AZM_00001 C2 N4 SING 5 M_AZM_00001 C2 S2 SING 6 M_AZM_00001 C3 C4 SING 7 M_AZM_00001 C3 N4 SING 8 M_AZM_00001 C3 O3 DOUB 9 M_AZM_00001 C4 H41 SING 10 M_AZM_00001 C4 H42 SING 11 M_AZM_00001 C4 H43 SING 12 M_AZM_00001 N1 S1 SING 13 M_AZM_00001 N1 HN11 SING 14 M_AZM_00001 N1 HN12 SING 15 M_AZM_00001 N2 N3 SING 16 M_AZM_00001 N4 HN4 SING 17 M_AZM_00001 O1 S1 DOUB 18 M_AZM_00001 O2 S1 DOUB 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AZM_00001 SMILES 'CC(=O)Nc1nnc(s1)S(=O)(=O)N' M_AZM_00001 SMILES_CANONICAL 'CC(=O)Nc1nnc(s1)S(=O)(=O)N' M_AZM_00001 InChI 'InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)' M_AZM_00001 InChIKey BZKPWHYZMXOIDC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_AZM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_AZO_00001 # _pdbx_chem_comp_model.id M_AZO_00001 _pdbx_chem_comp_model.comp_id AZO # _pdbx_chem_comp_model_reference.model_id M_AZO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WINTIX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_AZO_00001 experiment_temperature 292.0 M_AZO_00001 publication_doi 10.1107/S1600536807052956 M_AZO_00001 r_factor 7.88 M_AZO_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_AZO_00001 N1 N 0 17.972 6.918 5.347 1 M_AZO_00001 C1 C 0 19.110 6.997 5.171 2 M_AZO_00001 C2 C 0 20.548 7.065 4.976 3 M_AZO_00001 C3 C 0 21.224 8.296 4.970 4 M_AZO_00001 C4 C 0 22.581 8.327 4.804 5 M_AZO_00001 C5 C 0 23.303 7.140 4.656 6 M_AZO_00001 C6 C 0 22.649 5.903 4.656 7 M_AZO_00001 C7 C 0 21.285 5.877 4.802 8 M_AZO_00001 O1 O 0 20.603 4.655 4.643 9 M_AZO_00001 C8 C 0 19.997 4.080 5.724 10 M_AZO_00001 C9 C 0 19.050 3.076 5.483 11 M_AZO_00001 C10 C 0 18.448 2.539 6.575 12 M_AZO_00001 N3 N 0 18.765 2.892 7.847 13 M_AZO_00001 C11 C 0 19.707 3.844 7.929 14 M_AZO_00001 N2 N 0 20.349 4.481 6.954 15 M_AZO_00001 O2 O 0 17.461 1.578 6.545 16 M_AZO_00001 C12 C 0 17.125 1.028 5.259 17 M_AZO_00001 C13 C 0 17.645 -0.227 4.963 18 M_AZO_00001 C14 C 0 17.334 -0.818 3.751 19 M_AZO_00001 C15 C 0 16.490 -0.158 2.841 20 M_AZO_00001 C16 C 0 15.963 1.081 3.178 21 M_AZO_00001 C17 C 0 16.258 1.713 4.411 22 M_AZO_00001 C18 C 0 15.681 3.067 4.732 23 M_AZO_00001 C19 C 0 14.797 3.272 5.786 24 M_AZO_00001 O3 O 0 14.415 4.363 6.210 25 M_AZO_00001 O4 O 0 14.398 2.183 6.466 26 M_AZO_00001 C20 C 0 13.370 2.384 7.467 27 M_AZO_00001 C21 C 0 15.942 4.203 3.926 28 M_AZO_00001 O5 O 0 16.799 4.078 2.928 29 M_AZO_00001 C22 C 0 16.925 5.273 2.079 30 M_AZO_00001 H3 H 0 20.750 9.089 5.077 31 M_AZO_00001 H4 H 0 23.025 9.144 4.788 32 M_AZO_00001 H5 H 0 24.228 7.172 4.558 33 M_AZO_00001 H6 H 0 23.131 5.113 4.560 34 M_AZO_00001 H9 H 0 18.845 2.792 4.621 35 M_AZO_00001 H11 H 0 19.947 4.094 8.792 36 M_AZO_00001 H13 H 0 18.195 -0.663 5.573 37 M_AZO_00001 H14 H 0 17.684 -1.653 3.539 38 M_AZO_00001 H15 H 0 16.287 -0.547 2.022 39 M_AZO_00001 H16 H 0 15.400 1.510 2.576 40 M_AZO_00001 H201 H 0 13.774 2.703 8.279 41 M_AZO_00001 H202 H 0 12.922 1.554 7.637 42 M_AZO_00001 H203 H 0 12.736 3.031 7.149 43 M_AZO_00001 H21 H 0 15.455 5.147 4.123 44 M_AZO_00001 H221 H 0 17.758 5.713 2.269 45 M_AZO_00001 H222 H 0 16.904 5.013 1.155 46 M_AZO_00001 H223 H 0 16.198 5.872 2.261 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_AZO_00001 N1 C1 TRIP 1 M_AZO_00001 C1 C2 SING 2 M_AZO_00001 C2 C3 DOUB 3 M_AZO_00001 C2 C7 SING 4 M_AZO_00001 C3 C4 SING 5 M_AZO_00001 C3 H3 SING 6 M_AZO_00001 C4 C5 DOUB 7 M_AZO_00001 C4 H4 SING 8 M_AZO_00001 C5 C6 SING 9 M_AZO_00001 C5 H5 SING 10 M_AZO_00001 C6 C7 DOUB 11 M_AZO_00001 C6 H6 SING 12 M_AZO_00001 C7 O1 SING 13 M_AZO_00001 O1 C8 SING 14 M_AZO_00001 C8 C9 DOUB 15 M_AZO_00001 C8 N2 SING 16 M_AZO_00001 C9 C10 SING 17 M_AZO_00001 C9 H9 SING 18 M_AZO_00001 C10 N3 DOUB 19 M_AZO_00001 C10 O2 SING 20 M_AZO_00001 N3 C11 SING 21 M_AZO_00001 C11 N2 DOUB 22 M_AZO_00001 C11 H11 SING 23 M_AZO_00001 O2 C12 SING 24 M_AZO_00001 C12 C13 DOUB 25 M_AZO_00001 C12 C17 SING 26 M_AZO_00001 C13 C14 SING 27 M_AZO_00001 C13 H13 SING 28 M_AZO_00001 C14 C15 DOUB 29 M_AZO_00001 C14 H14 SING 30 M_AZO_00001 C15 C16 SING 31 M_AZO_00001 C15 H15 SING 32 M_AZO_00001 C16 C17 DOUB 33 M_AZO_00001 C16 H16 SING 34 M_AZO_00001 C17 C18 SING 35 M_AZO_00001 C18 C19 SING 36 M_AZO_00001 C18 C21 DOUB 37 M_AZO_00001 C19 O3 DOUB 38 M_AZO_00001 C19 O4 SING 39 M_AZO_00001 O4 C20 SING 40 M_AZO_00001 C20 H201 SING 41 M_AZO_00001 C20 H202 SING 42 M_AZO_00001 C20 H203 SING 43 M_AZO_00001 C21 O5 SING 44 M_AZO_00001 C21 H21 SING 45 M_AZO_00001 O5 C22 SING 46 M_AZO_00001 C22 H221 SING 47 M_AZO_00001 C22 H222 SING 48 M_AZO_00001 C22 H223 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_AZO_00001 SMILES 'COC=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)OC' M_AZO_00001 SMILES_CANONICAL 'CO/C=C(\c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)/C(=O)OC' M_AZO_00001 InChI ;InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ ; M_AZO_00001 InChIKey WFDXOXNFNRHQEC-GHRIWEEISA-N # _pdbx_chem_comp_model_audit.model_id M_AZO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_B1T_00001 # _pdbx_chem_comp_model.id M_B1T_00001 _pdbx_chem_comp_model.comp_id B1T # _pdbx_chem_comp_model_reference.model_id M_B1T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KESXIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_B1T_00001 experiment_temperature 295.0 M_B1T_00001 publication_doi None M_B1T_00001 r_factor 3.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_B1T_00001 OAA O 0 6.702 0.775 6.009 1 M_B1T_00001 CAP C 0 6.105 0.155 4.963 2 M_B1T_00001 CAN C 0 5.124 -0.808 5.210 3 M_B1T_00001 CLAE CL 0 4.666 -1.125 6.854 4 M_B1T_00001 CAG C 0 4.504 -1.489 4.185 5 M_B1T_00001 CAL C 0 4.850 -1.217 2.881 6 M_B1T_00001 CLAC CL 0 4.086 -2.091 1.594 7 M_B1T_00001 CAI C 0 5.813 -0.255 2.585 8 M_B1T_00001 CAR C 0 6.431 0.433 3.632 9 M_B1T_00001 SAK S 0 7.674 1.669 3.275 10 M_B1T_00001 CAS C 0 6.651 3.131 3.264 11 M_B1T_00001 CAJ C 0 5.974 3.477 2.095 12 M_B1T_00001 CAM C 0 5.166 4.591 2.090 13 M_B1T_00001 CLAD CL 0 4.284 5.016 0.659 14 M_B1T_00001 CAH C 0 5.036 5.379 3.220 15 M_B1T_00001 CAO C 0 5.710 5.031 4.373 16 M_B1T_00001 CLAF CL 0 5.499 5.984 5.796 17 M_B1T_00001 CAQ C 0 6.537 3.905 4.417 18 M_B1T_00001 OAB O 0 7.206 3.552 5.541 19 M_B1T_00001 HOAA H 0 6.340 0.444 6.822 20 M_B1T_00001 HAG H 0 3.750 -2.231 4.403 21 M_B1T_00001 HAI H 0 6.078 -0.043 1.560 22 M_B1T_00001 HAJ H 0 6.084 2.878 1.203 23 M_B1T_00001 HAH H 0 4.412 6.261 3.199 24 M_B1T_00001 HOAB H 0 7.022 4.180 6.230 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_B1T_00001 OAA CAP SING 1 M_B1T_00001 OAA HOAA SING 2 M_B1T_00001 CAR CAP DOUB 3 M_B1T_00001 CAP CAN SING 4 M_B1T_00001 CAN CAG DOUB 5 M_B1T_00001 CAN CLAE SING 6 M_B1T_00001 CAL CAG SING 7 M_B1T_00001 CAG HAG SING 8 M_B1T_00001 CAI CAL DOUB 9 M_B1T_00001 CAL CLAC SING 10 M_B1T_00001 CAR CAI SING 11 M_B1T_00001 CAI HAI SING 12 M_B1T_00001 SAK CAR SING 13 M_B1T_00001 SAK CAS SING 14 M_B1T_00001 CAJ CAS DOUB 15 M_B1T_00001 CAS CAQ SING 16 M_B1T_00001 CAJ CAM SING 17 M_B1T_00001 CAJ HAJ SING 18 M_B1T_00001 CLAD CAM SING 19 M_B1T_00001 CAM CAH DOUB 20 M_B1T_00001 CAH CAO SING 21 M_B1T_00001 CAH HAH SING 22 M_B1T_00001 CAQ CAO DOUB 23 M_B1T_00001 CAO CLAF SING 24 M_B1T_00001 CAQ OAB SING 25 M_B1T_00001 OAB HOAB SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_B1T_00001 SMILES 'c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl' M_B1T_00001 SMILES_CANONICAL 'c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl' M_B1T_00001 InChI ;InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H ; M_B1T_00001 InChIKey JFIOVJDNOJYLKP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_B1T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_B3I_00001 # _pdbx_chem_comp_model.id M_B3I_00001 _pdbx_chem_comp_model.comp_id B3I # _pdbx_chem_comp_model_reference.model_id M_B3I_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OBUPOS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_B3I_00001 experiment_temperature 296.0 M_B3I_00001 publication_doi 10.1107/S160053681104534X M_B3I_00001 r_factor 5.09 M_B3I_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_B3I_00001 C2 C 0 7.647 2.872 3.228 1 M_B3I_00001 C3 C 0 7.045 3.975 2.617 2 M_B3I_00001 C5 C 0 6.091 2.549 0.941 3 M_B3I_00001 C6 C 0 6.635 1.449 1.564 4 M_B3I_00001 C C 0 8.116 0.335 3.175 5 M_B3I_00001 O1 O 0 7.508 -0.596 3.586 6 M_B3I_00001 O2 O 0 9.396 0.386 3.000 7 M_B3I_00001 C1 C 0 7.444 1.608 2.675 8 M_B3I_00001 C4 C 0 6.288 3.810 1.461 9 M_B3I_00001 I1 I 0 8.828 3.090 4.931 10 M_B3I_00001 I2 I 0 7.206 5.934 3.357 11 M_B3I_00001 I3 I 0 5.032 2.311 -0.846 12 M_B3I_00001 H6 H 0 6.458 0.596 1.237 13 M_B3I_00001 HO2 H 0 9.721 -0.355 3.137 14 M_B3I_00001 H4 H 0 5.915 4.551 1.038 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_B3I_00001 C2 C3 DOUB 1 M_B3I_00001 C2 C1 SING 2 M_B3I_00001 C2 I1 SING 3 M_B3I_00001 C3 C4 SING 4 M_B3I_00001 C3 I2 SING 5 M_B3I_00001 C5 C6 SING 6 M_B3I_00001 C5 C4 DOUB 7 M_B3I_00001 C5 I3 SING 8 M_B3I_00001 C6 C1 DOUB 9 M_B3I_00001 C6 H6 SING 10 M_B3I_00001 C O1 DOUB 11 M_B3I_00001 C O2 SING 12 M_B3I_00001 C C1 SING 13 M_B3I_00001 O2 HO2 SING 14 M_B3I_00001 C4 H4 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_B3I_00001 SMILES 'c1c(cc(c(c1C(=O)O)I)I)I' M_B3I_00001 SMILES_CANONICAL 'c1c(cc(c(c1C(=O)O)I)I)I' M_B3I_00001 InChI 'InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)' M_B3I_00001 InChIKey ZMZGFLUUZLELNE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_B3I_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_B3R_00001 # _pdbx_chem_comp_model.id M_B3R_00001 _pdbx_chem_comp_model.comp_id B3R # _pdbx_chem_comp_model_reference.model_id M_B3R_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAWVEL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_B3R_00001 experiment_temperature 100.0 M_B3R_00001 publication_doi 10.1002/chem.200500400 M_B3R_00001 r_factor 2.42 M_B3R_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_B3R_00001 C1 C 0 -0.082 -1.707 1.721 1 M_B3R_00001 C2 C 0 0.046 -0.359 2.039 2 M_B3R_00001 C3 C 0 0.262 -0.014 3.361 3 M_B3R_00001 C4 C 0 0.025 -2.673 2.713 4 M_B3R_00001 C5 C 0 0.262 -2.292 4.022 5 M_B3R_00001 C6 C 0 0.380 -0.954 4.368 6 M_B3R_00001 O7 O 0 -0.316 -2.014 0.417 7 M_B3R_00001 BR8 BR 0 0.359 1.838 3.792 8 M_B3R_00001 H2 H 0 -0.014 0.308 1.365 9 M_B3R_00001 H4 H 0 -0.065 -3.592 2.493 10 M_B3R_00001 H5 H 0 0.345 -2.957 4.694 11 M_B3R_00001 H6 H 0 0.537 -0.692 5.268 12 M_B3R_00001 HO7 H 0 -0.480 -2.775 0.335 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_B3R_00001 O7 C1 SING 1 M_B3R_00001 C1 C4 DOUB 2 M_B3R_00001 C1 C2 SING 3 M_B3R_00001 C2 C3 DOUB 4 M_B3R_00001 C2 H2 SING 5 M_B3R_00001 C3 C6 SING 6 M_B3R_00001 C3 BR8 SING 7 M_B3R_00001 C4 C5 SING 8 M_B3R_00001 C4 H4 SING 9 M_B3R_00001 C5 C6 DOUB 10 M_B3R_00001 C5 H5 SING 11 M_B3R_00001 C6 H6 SING 12 M_B3R_00001 O7 HO7 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_B3R_00001 SMILES 'c1cc(cc(c1)Br)O' M_B3R_00001 SMILES_CANONICAL 'c1cc(cc(c1)Br)O' M_B3R_00001 InChI 'InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H' M_B3R_00001 InChIKey MNOJRWOWILAHAV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_B3R_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_B43_00001 # _pdbx_chem_comp_model.id M_B43_00001 _pdbx_chem_comp_model.comp_id B43 # _pdbx_chem_comp_model_reference.model_id M_B43_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ICAKOM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_B43_00001 experiment_temperature 293.0 M_B43_00001 publication_doi 10.1107/S1600536801007917 M_B43_00001 r_factor 6.14 M_B43_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_B43_00001 N1 N 0 -1.597 0.107 14.336 1 M_B43_00001 C1 C 0 -1.791 1.422 14.138 2 M_B43_00001 N4 N 0 -2.846 1.745 13.385 3 M_B43_00001 C23 C 0 -3.111 3.043 13.229 4 M_B43_00001 N3 N 0 -2.488 4.089 13.754 5 M_B43_00001 C22 C 0 -1.419 3.716 14.493 6 M_B43_00001 C2 C 0 -0.994 2.410 14.723 7 M_B43_00001 N2 N 0 -0.605 4.564 15.194 8 M_B43_00001 C17 C 0 -0.753 6.027 15.277 9 M_B43_00001 C21 C 0 -0.998 6.523 16.704 10 M_B43_00001 C20 C 0 0.181 7.374 17.057 11 M_B43_00001 C19 C 0 0.664 7.912 15.745 12 M_B43_00001 C18 C 0 0.490 6.760 14.791 13 M_B43_00001 C16 C 0 0.316 3.808 15.868 14 M_B43_00001 C3 C 0 0.102 2.480 15.638 15 M_B43_00001 C4 C 0 0.882 1.369 16.229 16 M_B43_00001 C15 C 0 1.108 1.347 17.606 17 M_B43_00001 C14 C 0 1.831 0.327 18.207 18 M_B43_00001 C7 C 0 2.298 -0.715 17.444 19 M_B43_00001 C6 C 0 2.096 -0.688 16.074 20 M_B43_00001 C5 C 0 1.417 0.336 15.476 21 M_B43_00001 O O 0 3.027 -1.781 17.921 22 M_B43_00001 C8 C 0 3.185 -1.929 19.297 23 M_B43_00001 C13 C 0 2.386 -2.782 19.952 24 M_B43_00001 C12 C 0 2.613 -3.025 21.293 25 M_B43_00001 C11 C 0 3.623 -2.382 21.933 26 M_B43_00001 C10 C 0 4.427 -1.516 21.270 27 M_B43_00001 C9 C 0 4.213 -1.307 19.940 28 M_B43_00001 HN1 H 0 -2.135 -0.464 13.986 29 M_B43_00001 HN1A H 0 -0.933 -0.162 14.812 30 M_B43_00001 H23 H 0 -3.832 3.241 12.675 31 M_B43_00001 H17 H 0 -1.512 6.296 14.718 32 M_B43_00001 H21 H 0 -1.817 7.041 16.749 33 M_B43_00001 H21A H 0 -1.071 5.774 17.316 34 M_B43_00001 H20 H 0 0.871 6.845 17.486 35 M_B43_00001 H20A H 0 -0.080 8.094 17.650 36 M_B43_00001 H19 H 0 0.133 8.676 15.465 37 M_B43_00001 H19A H 0 1.594 8.180 15.800 38 M_B43_00001 H18 H 0 0.367 7.081 13.884 39 M_B43_00001 H18A H 0 1.264 6.176 14.815 40 M_B43_00001 H16 H 0 0.991 4.150 16.409 41 M_B43_00001 H15 H 0 0.764 2.031 18.134 42 M_B43_00001 H14 H 0 2.000 0.351 19.122 43 M_B43_00001 H6 H 0 2.429 -1.381 15.549 44 M_B43_00001 H5 H 0 1.311 0.338 14.554 45 M_B43_00001 H13 H 0 1.687 -3.206 19.511 46 M_B43_00001 H12 H 0 2.077 -3.628 21.756 47 M_B43_00001 H11 H 0 3.765 -2.536 22.838 48 M_B43_00001 H10 H 0 5.112 -1.072 21.714 49 M_B43_00001 H9 H 0 4.774 -0.735 19.466 50 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_B43_00001 C1 N1 SING 1 M_B43_00001 N1 HN1 SING 2 M_B43_00001 N1 HN1A SING 3 M_B43_00001 N4 C1 DOUB 4 M_B43_00001 C1 C2 SING 5 M_B43_00001 C23 N4 SING 6 M_B43_00001 C23 N3 DOUB 7 M_B43_00001 C23 H23 SING 8 M_B43_00001 N3 C22 SING 9 M_B43_00001 C22 N2 SING 10 M_B43_00001 C22 C2 DOUB 11 M_B43_00001 C2 C3 SING 12 M_B43_00001 C17 N2 SING 13 M_B43_00001 N2 C16 SING 14 M_B43_00001 C21 C17 SING 15 M_B43_00001 C17 C18 SING 16 M_B43_00001 C17 H17 SING 17 M_B43_00001 C20 C21 SING 18 M_B43_00001 C21 H21 SING 19 M_B43_00001 C21 H21A SING 20 M_B43_00001 C20 C19 SING 21 M_B43_00001 C20 H20 SING 22 M_B43_00001 C20 H20A SING 23 M_B43_00001 C19 C18 SING 24 M_B43_00001 C19 H19 SING 25 M_B43_00001 C19 H19A SING 26 M_B43_00001 C18 H18 SING 27 M_B43_00001 C18 H18A SING 28 M_B43_00001 C16 C3 DOUB 29 M_B43_00001 C16 H16 SING 30 M_B43_00001 C3 C4 SING 31 M_B43_00001 C4 C15 DOUB 32 M_B43_00001 C4 C5 SING 33 M_B43_00001 C15 C14 SING 34 M_B43_00001 C15 H15 SING 35 M_B43_00001 C14 C7 DOUB 36 M_B43_00001 C14 H14 SING 37 M_B43_00001 C6 C7 SING 38 M_B43_00001 C7 O SING 39 M_B43_00001 C5 C6 DOUB 40 M_B43_00001 C6 H6 SING 41 M_B43_00001 C5 H5 SING 42 M_B43_00001 O C8 SING 43 M_B43_00001 C13 C8 DOUB 44 M_B43_00001 C8 C9 SING 45 M_B43_00001 C13 C12 SING 46 M_B43_00001 C13 H13 SING 47 M_B43_00001 C12 C11 DOUB 48 M_B43_00001 C12 H12 SING 49 M_B43_00001 C11 C10 SING 50 M_B43_00001 C11 H11 SING 51 M_B43_00001 C9 C10 DOUB 52 M_B43_00001 C10 H10 SING 53 M_B43_00001 C9 H9 SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_B43_00001 SMILES 'c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5' M_B43_00001 SMILES_CANONICAL 'c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5' M_B43_00001 InChI ;InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26) ; M_B43_00001 InChIKey FMETVQKSDIOGPX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_B43_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_B4M_00001 # _pdbx_chem_comp_model.id M_B4M_00001 _pdbx_chem_comp_model.comp_id B4M # _pdbx_chem_comp_model_reference.model_id M_B4M_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEHJIA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_B4M_00001 experiment_temperature 160.0 M_B4M_00001 publication_doi 10.1039/c2ce26191j M_B4M_00001 r_factor 1.82 M_B4M_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_B4M_00001 C1 C 0 0.820 4.825 3.607 1 M_B4M_00001 BR2 BR 0 0.262 6.415 2.677 2 M_B4M_00001 BR1 BR 0 0.166 4.825 5.420 3 M_B4M_00001 BR3 BR 0 0.262 3.235 2.677 4 M_B4M_00001 H1 H 0 1.644 4.825 3.717 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_B4M_00001 BR3 C1 SING 1 M_B4M_00001 C1 BR1 SING 2 M_B4M_00001 C1 BR2 SING 3 M_B4M_00001 C1 H1 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_B4M_00001 SMILES 'C(Br)(Br)Br' M_B4M_00001 SMILES_CANONICAL 'C(Br)(Br)Br' M_B4M_00001 InChI 'InChI=1S/CHBr3/c2-1(3)4/h1H' M_B4M_00001 InChIKey DIKBFYAXUHHXCS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_B4M_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_B81_00001 # _pdbx_chem_comp_model.id M_B81_00001 _pdbx_chem_comp_model.comp_id B81 # _pdbx_chem_comp_model_reference.model_id M_B81_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUMRUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_B81_00001 experiment_temperature 295.0 M_B81_00001 publication_doi 10.1107/S010876819200449X M_B81_00001 r_factor 5.5 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_B81_00001 C1 C 0 5.523 0.782 16.675 1 M_B81_00001 C2 C 0 5.439 0.753 15.154 2 M_B81_00001 C3 C 0 6.061 2.010 14.568 3 M_B81_00001 O3 O 0 6.006 1.988 13.141 4 M_B81_00001 C4 C 0 7.494 2.178 15.058 5 M_B81_00001 C5 C 0 7.616 2.113 16.556 6 M_B81_00001 C6 C 0 8.276 3.034 17.238 7 M_B81_00001 C7 C 0 8.508 3.020 18.717 8 M_B81_00001 C8 C 0 8.217 1.668 19.343 9 M_B81_00001 C9 C 0 6.896 1.097 18.757 10 M_B81_00001 C10 C 0 6.963 0.908 17.228 11 M_B81_00001 C11 C 0 6.412 -0.148 19.504 12 M_B81_00001 C12 C 0 6.414 -0.019 21.021 13 M_B81_00001 C13 C 0 7.777 0.433 21.548 14 M_B81_00001 C14 C 0 8.101 1.766 20.857 15 M_B81_00001 C15 C 0 9.279 2.323 21.670 16 M_B81_00001 C16 C 0 9.038 1.804 23.105 17 M_B81_00001 C17 C 0 7.806 0.891 22.999 18 M_B81_00001 O17 O 0 7.861 -0.117 24.005 19 M_B81_00001 C18 C 0 8.836 -0.647 21.323 20 M_B81_00001 C19 C 0 7.764 -0.359 16.863 21 M_B81_00001 H1 H 0 5.019 1.518 16.994 22 M_B81_00001 H1A H 0 5.144 -0.024 17.017 23 M_B81_00001 H2 H 0 5.906 -0.012 14.837 24 M_B81_00001 H2A H 0 4.531 0.704 14.884 25 M_B81_00001 H3 H 0 5.556 2.757 14.861 26 M_B81_00001 HO3 H 0 6.506 1.020 12.728 27 M_B81_00001 H4 H 0 7.819 3.024 14.767 28 M_B81_00001 H4A H 0 8.025 1.494 14.673 29 M_B81_00001 H6 H 0 8.631 3.764 16.736 30 M_B81_00001 H7 H 0 7.944 3.667 19.127 31 M_B81_00001 H7A H 0 9.588 3.182 18.852 32 M_B81_00001 H8 H 0 8.944 1.093 19.150 33 M_B81_00001 H9 H 0 6.225 1.761 18.893 34 M_B81_00001 H11 H 0 5.525 -0.340 19.221 35 M_B81_00001 H11A H 0 6.975 -0.874 19.268 36 M_B81_00001 H12 H 0 6.200 -0.862 21.401 37 M_B81_00001 H12A H 0 5.756 0.619 21.284 38 M_B81_00001 H14 H 0 7.394 2.404 20.885 39 M_B81_00001 H15 H 0 10.106 2.004 21.330 40 M_B81_00001 H15A H 0 9.281 3.279 21.659 41 M_B81_00001 H16 H 0 8.863 2.526 23.698 42 M_B81_00001 H16A H 0 9.788 1.311 23.417 43 M_B81_00001 H17 H 0 6.975 1.311 23.182 44 M_B81_00001 HO17 H 0 7.031 -0.668 23.815 45 M_B81_00001 H18 H 0 9.669 -0.352 21.659 46 M_B81_00001 H18A H 0 8.919 -0.826 20.393 47 M_B81_00001 H18B H 0 8.581 -1.445 21.776 48 M_B81_00001 H19 H 0 7.369 -1.117 17.275 49 M_B81_00001 H19A H 0 7.762 -0.474 15.916 50 M_B81_00001 H19B H 0 8.663 -0.267 17.158 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_B81_00001 C1 C10 SING 1 M_B81_00001 C1 C2 SING 2 M_B81_00001 C1 H1 SING 3 M_B81_00001 C1 H1A SING 4 M_B81_00001 C2 C3 SING 5 M_B81_00001 C2 H2 SING 6 M_B81_00001 C2 H2A SING 7 M_B81_00001 C3 C4 SING 8 M_B81_00001 C3 O3 SING 9 M_B81_00001 C3 H3 SING 10 M_B81_00001 O3 HO3 SING 11 M_B81_00001 C5 C4 SING 12 M_B81_00001 C4 H4 SING 13 M_B81_00001 C4 H4A SING 14 M_B81_00001 C10 C5 SING 15 M_B81_00001 C5 C6 DOUB 16 M_B81_00001 C7 C6 SING 17 M_B81_00001 C6 H6 SING 18 M_B81_00001 C8 C7 SING 19 M_B81_00001 C7 H7 SING 20 M_B81_00001 C7 H7A SING 21 M_B81_00001 C14 C8 SING 22 M_B81_00001 C9 C8 SING 23 M_B81_00001 C8 H8 SING 24 M_B81_00001 C11 C9 SING 25 M_B81_00001 C9 C10 SING 26 M_B81_00001 C9 H9 SING 27 M_B81_00001 C19 C10 SING 28 M_B81_00001 C12 C11 SING 29 M_B81_00001 C11 H11 SING 30 M_B81_00001 C11 H11A SING 31 M_B81_00001 C12 C13 SING 32 M_B81_00001 C12 H12 SING 33 M_B81_00001 C12 H12A SING 34 M_B81_00001 C17 C13 SING 35 M_B81_00001 C13 C18 SING 36 M_B81_00001 C13 C14 SING 37 M_B81_00001 C14 C15 SING 38 M_B81_00001 C14 H14 SING 39 M_B81_00001 C16 C15 SING 40 M_B81_00001 C15 H15 SING 41 M_B81_00001 C15 H15A SING 42 M_B81_00001 C17 C16 SING 43 M_B81_00001 C16 H16 SING 44 M_B81_00001 C16 H16A SING 45 M_B81_00001 O17 C17 SING 46 M_B81_00001 C17 H17 SING 47 M_B81_00001 O17 HO17 SING 48 M_B81_00001 C18 H18 SING 49 M_B81_00001 C18 H18A SING 50 M_B81_00001 C18 H18B SING 51 M_B81_00001 C19 H19 SING 52 M_B81_00001 C19 H19A SING 53 M_B81_00001 C19 H19B SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_B81_00001 SMILES 'CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C' M_B81_00001 SMILES_CANONICAL 'C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C' M_B81_00001 InChI ;InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 ; M_B81_00001 InChIKey QADHLRWLCPCEKT-LOVVWNRFSA-N # _pdbx_chem_comp_model_audit.model_id M_B81_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BAM_00001 # _pdbx_chem_comp_model.id M_BAM_00001 _pdbx_chem_comp_model.comp_id BAM # _pdbx_chem_comp_model_reference.model_id M_BAM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KIYKIM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BAM_00001 experiment_temperature 245.0 M_BAM_00001 publication_doi 10.1002/zaac.19915960118 M_BAM_00001 r_factor 2.92 M_BAM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BAM_00001 C1 C 0 3.017 6.736 1.242 1 M_BAM_00001 C2 C 0 2.925 6.736 -0.143 2 M_BAM_00001 C3 C 0 4.023 7.092 -0.902 3 M_BAM_00001 C4 C 0 5.190 7.468 -0.294 4 M_BAM_00001 C5 C 0 5.281 7.496 1.083 5 M_BAM_00001 C6 C 0 4.199 7.107 1.855 6 M_BAM_00001 C C 0 1.862 6.344 2.061 7 M_BAM_00001 N1 N 0 2.047 5.684 3.169 8 M_BAM_00001 N2 N 1 0.650 6.656 1.676 9 M_BAM_00001 HC21 H 0 2.101 6.490 -0.571 10 M_BAM_00001 HC31 H 0 3.967 7.076 -1.861 11 M_BAM_00001 HC41 H 0 5.950 7.712 -0.828 12 M_BAM_00001 HC51 H 0 6.093 7.785 1.506 13 M_BAM_00001 HC61 H 0 4.269 7.095 2.812 14 M_BAM_00001 HN11 H 0 1.538 5.557 3.763 15 M_BAM_00001 HN12 H 0 2.731 5.450 3.263 16 M_BAM_00001 HN21 H 0 0.492 7.291 0.966 17 M_BAM_00001 HN22 H 0 -0.139 6.344 1.976 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BAM_00001 C1 C2 DOUB 1 M_BAM_00001 C1 C6 SING 2 M_BAM_00001 C1 C SING 3 M_BAM_00001 C2 C3 SING 4 M_BAM_00001 C2 HC21 SING 5 M_BAM_00001 C3 C4 DOUB 6 M_BAM_00001 C3 HC31 SING 7 M_BAM_00001 C4 C5 SING 8 M_BAM_00001 C4 HC41 SING 9 M_BAM_00001 C5 C6 DOUB 10 M_BAM_00001 C5 HC51 SING 11 M_BAM_00001 C6 HC61 SING 12 M_BAM_00001 C N1 SING 13 M_BAM_00001 C N2 DOUB 14 M_BAM_00001 N1 HN11 SING 15 M_BAM_00001 N1 HN12 SING 16 M_BAM_00001 N2 HN21 SING 17 M_BAM_00001 N2 HN22 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BAM_00001 SMILES 'c1ccc(cc1)C(=[NH2+])N' M_BAM_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=[NH2+])N' M_BAM_00001 InChI 'InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1' M_BAM_00001 InChIKey PXXJHWLDUBFPOL-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_BAM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BAQ_00001 # _pdbx_chem_comp_model.id M_BAQ_00001 _pdbx_chem_comp_model.comp_id BAQ # _pdbx_chem_comp_model_reference.model_id M_BAQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ECAXEN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BAQ_00001 experiment_temperature 110.0 M_BAQ_00001 publication_doi 10.1039/c1ra00409c M_BAQ_00001 r_factor 1.89 M_BAQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BAQ_00001 OAA O 0 8.599 3.176 9.819 1 M_BAQ_00001 CAF C 0 7.441 2.698 9.763 2 M_BAQ_00001 CAD C 0 6.326 3.182 8.869 3 M_BAQ_00001 CAB C 0 5.091 2.465 9.418 4 M_BAQ_00001 CAC C 0 5.646 1.256 10.186 5 M_BAQ_00001 NAE N 0 7.020 1.665 10.481 6 M_BAQ_00001 H1 H 0 6.493 2.932 7.925 7 M_BAQ_00001 H2 H 0 6.223 4.165 8.929 8 M_BAQ_00001 H3 H 0 4.499 2.171 8.680 9 M_BAQ_00001 H4 H 0 4.578 3.060 10.022 10 M_BAQ_00001 H5 H 0 5.628 0.438 9.629 11 M_BAQ_00001 H6 H 0 5.135 1.094 11.018 12 M_BAQ_00001 H7 H 0 7.561 1.278 10.963 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BAQ_00001 CAD CAB SING 1 M_BAQ_00001 CAD CAF SING 2 M_BAQ_00001 CAB CAC SING 3 M_BAQ_00001 CAC NAE SING 4 M_BAQ_00001 CAF OAA DOUB 5 M_BAQ_00001 CAF NAE SING 6 M_BAQ_00001 CAD H1 SING 7 M_BAQ_00001 CAD H2 SING 8 M_BAQ_00001 CAB H3 SING 9 M_BAQ_00001 CAB H4 SING 10 M_BAQ_00001 CAC H5 SING 11 M_BAQ_00001 CAC H6 SING 12 M_BAQ_00001 NAE H7 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BAQ_00001 SMILES 'C1CC(=O)NC1' M_BAQ_00001 SMILES_CANONICAL 'C1CC(=O)NC1' M_BAQ_00001 InChI 'InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)' M_BAQ_00001 InChIKey HNJBEVLQSNELDL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BAQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BAX_00001 # _pdbx_chem_comp_model.id M_BAX_00001 _pdbx_chem_comp_model.comp_id BAX # _pdbx_chem_comp_model_reference.model_id M_BAX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AKENOU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BAX_00001 experiment_temperature 294.0 M_BAX_00001 publication_doi 10.1107/S0108270110047451 M_BAX_00001 r_factor 3.68 M_BAX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BAX_00001 C1 C 0 5.022 5.772 29.826 1 M_BAX_00001 C2 C 0 4.983 6.770 28.812 2 M_BAX_00001 C3 C 0 5.418 8.085 29.132 3 M_BAX_00001 C4 C 0 5.807 8.394 30.457 4 M_BAX_00001 C13 C 0 4.263 7.202 26.412 5 M_BAX_00001 C16 C 0 3.342 7.043 24.059 6 M_BAX_00001 C17 C 0 2.219 6.543 23.369 7 M_BAX_00001 C18 C 0 1.963 6.934 22.029 8 M_BAX_00001 C19 C 0 2.834 7.837 21.399 9 M_BAX_00001 C20 C 0 3.940 8.360 22.080 10 M_BAX_00001 C21 C 0 4.199 7.964 23.413 11 M_BAX_00001 O22 O 0 2.548 8.305 20.071 12 M_BAX_00001 C24 C 0 3.448 6.208 19.080 13 M_BAX_00001 C25 C 0 3.586 5.451 17.890 14 M_BAX_00001 C27 C 0 2.497 7.047 16.612 15 M_BAX_00001 C28 C 0 2.290 7.876 17.736 16 M_BAX_00001 N30 N 0 1.865 6.515 14.306 17 M_BAX_00001 C31 C 0 1.380 6.747 12.924 18 M_BAX_00001 C5 C 0 5.782 7.419 31.468 19 M_BAX_00001 C6 C 0 5.420 6.079 31.153 20 M_BAX_00001 C7 C 0 5.441 4.970 32.202 21 M_BAX_00001 F8 F 0 5.157 3.738 31.667 22 M_BAX_00001 F9 F 0 6.649 4.848 32.824 23 M_BAX_00001 F10 F 0 4.505 5.167 33.188 24 M_BAX_00001 CL11 CL 0 6.176 7.911 33.130 25 M_BAX_00001 N12 N 0 4.513 6.371 27.519 26 M_BAX_00001 N14 N 0 3.619 6.521 25.380 27 M_BAX_00001 O15 O 0 4.579 8.405 26.361 28 M_BAX_00001 C23 C 0 2.777 7.442 18.996 29 M_BAX_00001 N26 N 0 3.124 5.832 16.665 30 M_BAX_00001 C29 C 0 1.985 7.495 15.229 31 M_BAX_00001 O32 O 0 1.700 8.703 14.994 32 M_BAX_00001 H1 H 0 4.781 4.900 29.612 33 M_BAX_00001 H3 H 0 5.446 8.741 28.472 34 M_BAX_00001 H4 H 0 6.086 9.257 30.661 35 M_BAX_00001 H17 H 0 1.642 5.951 23.795 36 M_BAX_00001 H18 H 0 1.226 6.595 21.575 37 M_BAX_00001 H20 H 0 4.504 8.966 21.655 38 M_BAX_00001 H21 H 0 4.935 8.309 23.867 39 M_BAX_00001 H24 H 0 3.791 5.901 19.889 40 M_BAX_00001 H25 H 0 4.023 4.632 17.949 41 M_BAX_00001 H28 H 0 1.846 8.689 17.653 42 M_BAX_00001 H30 H 0 2.045 5.697 14.592 43 M_BAX_00001 H311 H 0 1.811 7.524 12.560 44 M_BAX_00001 H312 H 0 1.583 5.983 12.380 45 M_BAX_00001 H313 H 0 0.430 6.886 12.937 46 M_BAX_00001 H12 H 0 4.223 5.560 27.442 47 M_BAX_00001 H14 H 0 3.372 5.717 25.560 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BAX_00001 C1 C2 DOUB 1 M_BAX_00001 C1 C6 SING 2 M_BAX_00001 C1 H1 SING 3 M_BAX_00001 C2 C3 SING 4 M_BAX_00001 C2 N12 SING 5 M_BAX_00001 C3 C4 DOUB 6 M_BAX_00001 C3 H3 SING 7 M_BAX_00001 C4 C5 SING 8 M_BAX_00001 C4 H4 SING 9 M_BAX_00001 C13 N12 SING 10 M_BAX_00001 C13 N14 SING 11 M_BAX_00001 C13 O15 DOUB 12 M_BAX_00001 C16 C17 DOUB 13 M_BAX_00001 C16 C21 SING 14 M_BAX_00001 C16 N14 SING 15 M_BAX_00001 C17 C18 SING 16 M_BAX_00001 C17 H17 SING 17 M_BAX_00001 C18 C19 DOUB 18 M_BAX_00001 C18 H18 SING 19 M_BAX_00001 C19 C20 SING 20 M_BAX_00001 C19 O22 SING 21 M_BAX_00001 C20 C21 DOUB 22 M_BAX_00001 C20 H20 SING 23 M_BAX_00001 C21 H21 SING 24 M_BAX_00001 O22 C23 SING 25 M_BAX_00001 C24 C25 DOUB 26 M_BAX_00001 C24 C23 SING 27 M_BAX_00001 C24 H24 SING 28 M_BAX_00001 C25 N26 SING 29 M_BAX_00001 C25 H25 SING 30 M_BAX_00001 C27 C28 SING 31 M_BAX_00001 C27 N26 DOUB 32 M_BAX_00001 C27 C29 SING 33 M_BAX_00001 C28 C23 DOUB 34 M_BAX_00001 C28 H28 SING 35 M_BAX_00001 N30 C31 SING 36 M_BAX_00001 N30 C29 SING 37 M_BAX_00001 N30 H30 SING 38 M_BAX_00001 C31 H311 SING 39 M_BAX_00001 C31 H312 SING 40 M_BAX_00001 C31 H313 SING 41 M_BAX_00001 C5 C6 DOUB 42 M_BAX_00001 C5 CL11 SING 43 M_BAX_00001 C6 C7 SING 44 M_BAX_00001 C7 F8 SING 45 M_BAX_00001 C7 F9 SING 46 M_BAX_00001 C7 F10 SING 47 M_BAX_00001 N12 H12 SING 48 M_BAX_00001 N14 H14 SING 49 M_BAX_00001 C29 O32 DOUB 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BAX_00001 SMILES 'CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl' M_BAX_00001 SMILES_CANONICAL 'CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl' M_BAX_00001 InChI ;InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) ; M_BAX_00001 InChIKey MLDQJTXFUGDVEO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BAX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BB0_00001 # _pdbx_chem_comp_model.id M_BB0_00001 _pdbx_chem_comp_model.comp_id BB0 # _pdbx_chem_comp_model_reference.model_id M_BB0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NILXIR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BB0_00001 experiment_temperature 173.0 M_BB0_00001 publication_doi 10.1002/anie.201302894 M_BB0_00001 r_factor 6.93 M_BB0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BB0_00001 NAB N 0 1.728 3.862 14.742 1 M_BB0_00001 CAF C 0 5.297 3.651 21.807 2 M_BB0_00001 CAG C 0 4.548 3.850 20.540 3 M_BB0_00001 CAH C 0 3.836 5.068 20.350 4 M_BB0_00001 CAI C 0 3.131 5.302 19.210 5 M_BB0_00001 CAJ C 0 3.095 4.341 18.155 6 M_BB0_00001 CAK C 0 3.811 3.124 18.339 7 M_BB0_00001 CAL C 0 4.519 2.901 19.540 8 M_BB0_00001 CAM C 0 2.396 4.576 16.958 9 M_BB0_00001 CAN C 0 2.394 3.641 15.928 10 M_BB0_00001 CAO C 0 3.110 2.421 16.126 11 M_BB0_00001 CAP C 0 3.788 2.179 17.283 12 M_BB0_00001 CAQ C 0 1.767 2.900 13.665 13 M_BB0_00001 CAR C 0 1.053 5.119 14.531 14 M_BB0_00001 CAS C 0 5.967 2.330 22.068 15 M_BB0_00001 OAU O 0 5.372 4.549 22.628 16 M_BB0_00001 HAH H 0 3.852 5.715 21.017 17 M_BB0_00001 HAI H 0 2.666 6.102 19.116 18 M_BB0_00001 HAL H 0 4.975 2.100 19.660 19 M_BB0_00001 HAM H 0 1.926 5.372 16.851 20 M_BB0_00001 HAO H 0 3.115 1.780 15.452 21 M_BB0_00001 HAP H 0 4.245 1.375 17.384 22 M_BB0_00001 HAQ H 0 2.678 2.757 13.397 23 M_BB0_00001 HAQA H 0 1.263 3.233 12.919 24 M_BB0_00001 HAQB H 0 1.388 2.070 13.963 25 M_BB0_00001 HAR H 0 1.697 5.830 14.517 26 M_BB0_00001 HARA H 0 0.586 5.094 13.692 27 M_BB0_00001 HARB H 0 0.425 5.269 15.242 28 M_BB0_00001 HAS H 0 5.336 1.620 21.934 29 M_BB0_00001 HASA H 0 6.705 2.221 21.466 30 M_BB0_00001 HASB H 0 6.286 2.307 22.973 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BB0_00001 NAB CAN SING 1 M_BB0_00001 NAB CAQ SING 2 M_BB0_00001 NAB CAR SING 3 M_BB0_00001 CAF CAG SING 4 M_BB0_00001 CAF CAS SING 5 M_BB0_00001 CAF OAU DOUB 6 M_BB0_00001 CAG CAH DOUB 7 M_BB0_00001 CAG CAL SING 8 M_BB0_00001 CAH CAI SING 9 M_BB0_00001 CAI CAJ DOUB 10 M_BB0_00001 CAJ CAK SING 11 M_BB0_00001 CAJ CAM SING 12 M_BB0_00001 CAK CAL DOUB 13 M_BB0_00001 CAK CAP SING 14 M_BB0_00001 CAM CAN DOUB 15 M_BB0_00001 CAN CAO SING 16 M_BB0_00001 CAO CAP DOUB 17 M_BB0_00001 CAH HAH SING 18 M_BB0_00001 CAI HAI SING 19 M_BB0_00001 CAL HAL SING 20 M_BB0_00001 CAM HAM SING 21 M_BB0_00001 CAO HAO SING 22 M_BB0_00001 CAP HAP SING 23 M_BB0_00001 CAQ HAQ SING 24 M_BB0_00001 CAQ HAQA SING 25 M_BB0_00001 CAQ HAQB SING 26 M_BB0_00001 CAR HAR SING 27 M_BB0_00001 CAR HARA SING 28 M_BB0_00001 CAR HARB SING 29 M_BB0_00001 CAS HAS SING 30 M_BB0_00001 CAS HASA SING 31 M_BB0_00001 CAS HASB SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BB0_00001 SMILES 'CC(=O)c1ccc2cc(ccc2c1)N(C)C' M_BB0_00001 SMILES_CANONICAL 'CC(=O)c1ccc2cc(ccc2c1)N(C)C' M_BB0_00001 InChI 'InChI=1S/C14H15NO/c1-10(16)11-4-5-13-9-14(15(2)3)7-6-12(13)8-11/h4-9H,1-3H3' M_BB0_00001 InChIKey FUVQYVZTQJOEQT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BB0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BBF_00001 # _pdbx_chem_comp_model.id M_BBF_00001 _pdbx_chem_comp_model.comp_id BBF # _pdbx_chem_comp_model_reference.model_id M_BBF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XOHWUN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BBF_00001 experiment_temperature 180.0 M_BBF_00001 publication_doi 10.1039/b805816d M_BBF_00001 r_factor 3.65 M_BBF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BBF_00001 F6 F 0 4.527 2.456 6.011 1 M_BBF_00001 C6 C 0 3.346 2.872 6.501 2 M_BBF_00001 C1 C 0 2.335 3.255 5.632 3 M_BBF_00001 BR1 BR 0 2.585 3.186 3.777 4 M_BBF_00001 C5 C 0 3.177 2.911 7.864 5 M_BBF_00001 F5 F 0 4.168 2.524 8.684 6 M_BBF_00001 C4 C 0 1.979 3.329 8.395 7 M_BBF_00001 F4 F 0 1.804 3.363 9.718 8 M_BBF_00001 C3 C 0 0.956 3.715 7.546 9 M_BBF_00001 F3 F 0 -0.211 4.128 8.071 10 M_BBF_00001 C2 C 0 1.137 3.675 6.190 11 M_BBF_00001 F2 F 0 0.126 4.063 5.397 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BBF_00001 F6 C6 SING 1 M_BBF_00001 C6 C1 DOUB 2 M_BBF_00001 C6 C5 SING 3 M_BBF_00001 C1 BR1 SING 4 M_BBF_00001 C1 C2 SING 5 M_BBF_00001 C5 F5 SING 6 M_BBF_00001 C5 C4 DOUB 7 M_BBF_00001 C4 F4 SING 8 M_BBF_00001 C4 C3 SING 9 M_BBF_00001 C3 F3 SING 10 M_BBF_00001 C3 C2 DOUB 11 M_BBF_00001 C2 F2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BBF_00001 SMILES 'c1(c(c(c(c(c1F)F)Br)F)F)F' M_BBF_00001 SMILES_CANONICAL 'c1(c(c(c(c(c1F)F)Br)F)F)F' M_BBF_00001 InChI 'InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9' M_BBF_00001 InChIKey XEKTVXADUPBFOA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BBF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BBU_00001 # _pdbx_chem_comp_model.id M_BBU_00001 _pdbx_chem_comp_model.comp_id BBU # _pdbx_chem_comp_model_reference.model_id M_BBU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PAFSOG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BBU_00001 experiment_temperature 213.0 M_BBU_00001 publication_doi 10.1002/anie.201106849 M_BBU_00001 r_factor 17.14 M_BBU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BBU_00001 BR1 BR 0 4.034 6.224 7.791 1 M_BBU_00001 C1 C 0 2.868 6.687 6.252 2 M_BBU_00001 C2 C 0 2.479 8.097 6.268 3 M_BBU_00001 C3 C 0 1.411 8.510 7.195 4 M_BBU_00001 C4 C 0 -0.052 8.186 7.309 5 M_BBU_00001 H11 H 0 2.062 6.132 6.279 6 M_BBU_00001 H12 H 0 3.344 6.491 5.416 7 M_BBU_00001 H21 H 0 2.212 8.344 5.360 8 M_BBU_00001 H22 H 0 3.284 8.622 6.484 9 M_BBU_00001 H31 H 0 1.762 8.285 8.080 10 M_BBU_00001 H32 H 0 1.423 9.488 7.149 11 M_BBU_00001 H41 H 0 -0.426 8.650 8.074 12 M_BBU_00001 H42 H 0 -0.161 7.229 7.423 13 M_BBU_00001 H43 H 0 -0.508 8.470 6.502 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BBU_00001 BR1 C1 SING 1 M_BBU_00001 C1 C2 SING 2 M_BBU_00001 C1 H11 SING 3 M_BBU_00001 C1 H12 SING 4 M_BBU_00001 C2 C3 SING 5 M_BBU_00001 C2 H21 SING 6 M_BBU_00001 C2 H22 SING 7 M_BBU_00001 C3 C4 SING 8 M_BBU_00001 C3 H31 SING 9 M_BBU_00001 C3 H32 SING 10 M_BBU_00001 C4 H41 SING 11 M_BBU_00001 C4 H42 SING 12 M_BBU_00001 C4 H43 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BBU_00001 SMILES CCCCBr M_BBU_00001 SMILES_CANONICAL CCCCBr M_BBU_00001 InChI InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3 M_BBU_00001 InChIKey MPPPKRYCTPRNTB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BBU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BCD_00001 # _pdbx_chem_comp_model.id M_BCD_00001 _pdbx_chem_comp_model.comp_id BCD # _pdbx_chem_comp_model_reference.model_id M_BCD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KIJSEC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BCD_00001 experiment_temperature 293.0 M_BCD_00001 publication_doi 10.1007/s10847-006-9284-x M_BCD_00001 r_factor 3.59 M_BCD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BCD_00001 C11 C 0 9.337 7.538 18.588 1 M_BCD_00001 C21 C 0 8.801 7.218 19.988 2 M_BCD_00001 O21 O 0 9.817 6.673 20.815 3 M_BCD_00001 C31 C 0 7.587 6.299 19.872 4 M_BCD_00001 O31 O 0 7.012 6.122 21.163 5 M_BCD_00001 C41 C 0 6.554 6.906 18.923 6 M_BCD_00001 O41 O 0 5.510 5.930 18.754 7 M_BCD_00001 C51 C 0 7.187 7.234 17.571 8 M_BCD_00001 O51 O 0 8.317 8.100 17.782 9 M_BCD_00001 C61 C 0 6.248 7.997 16.648 10 M_BCD_00001 O61 O 0 6.859 8.253 15.391 11 M_BCD_00001 C12 C 0 4.224 6.258 19.237 12 M_BCD_00001 C22 C 0 3.668 5.044 19.992 13 M_BCD_00001 O22 O 0 4.547 4.683 21.056 14 M_BCD_00001 C32 C 0 3.493 3.872 19.031 15 M_BCD_00001 O32 O 0 2.902 2.726 19.657 16 M_BCD_00001 C42 C 0 2.655 4.310 17.836 17 M_BCD_00001 O42 O 0 2.714 3.234 16.887 18 M_BCD_00001 C52 C 0 3.199 5.583 17.187 19 M_BCD_00001 O52 O 0 3.350 6.618 18.182 20 M_BCD_00001 C62 C 0 2.282 6.135 16.117 21 M_BCD_00001 O62 O 0 0.994 6.384 16.676 22 M_BCD_00001 C13 C 0 1.503 2.805 16.283 23 M_BCD_00001 C23 C 0 1.459 1.286 16.436 24 M_BCD_00001 O23 O 0 1.502 0.930 17.817 25 M_BCD_00001 C33 C 0 2.584 0.662 15.634 26 M_BCD_00001 O33 O 0 2.440 -0.755 15.677 27 M_BCD_00001 C43 C 0 2.531 1.157 14.189 28 M_BCD_00001 O43 O 0 3.693 0.633 13.542 29 M_BCD_00001 C53 C 0 2.530 2.684 14.130 30 M_BCD_00001 O53 O 0 1.436 3.177 14.923 31 M_BCD_00001 C63 C 0 2.348 3.241 12.730 32 M_BCD_00001 O63 O 0 1.174 2.741 12.101 33 M_BCD_00001 C14 C 0 3.514 -0.111 12.348 34 M_BCD_00001 C24 C 0 4.244 -1.443 12.507 35 M_BCD_00001 O24 O 0 3.729 -2.116 13.650 36 M_BCD_00001 C34 C 0 5.743 -1.194 12.616 37 M_BCD_00001 O34 O 0 6.443 -2.434 12.763 38 M_BCD_00001 C44 C 0 6.194 -0.455 11.368 39 M_BCD_00001 O44 O 0 7.598 -0.247 11.461 40 M_BCD_00001 C54 C 0 5.439 0.874 11.321 41 M_BCD_00001 O54 O 0 4.021 0.594 11.234 42 M_BCD_00001 C64 C 0 5.805 1.755 10.145 43 M_BCD_00001 O64 O 0 5.719 1.081 8.893 44 M_BCD_00001 C15 C 0 8.384 -0.584 10.323 45 M_BCD_00001 C25 C 0 9.398 -1.648 10.754 46 M_BCD_00001 O25 O 0 8.726 -2.810 11.229 47 M_BCD_00001 C35 C 0 10.314 -1.064 11.816 48 M_BCD_00001 O35 O 0 11.311 -2.027 12.141 49 M_BCD_00001 C45 C 0 10.943 0.233 11.319 50 M_BCD_00001 O45 O 0 11.569 0.816 12.468 51 M_BCD_00001 C55 C 0 9.896 1.213 10.777 52 M_BCD_00001 O55 O 0 9.041 0.548 9.823 53 M_BCD_00001 C65 C 0 10.529 2.353 10.009 54 M_BCD_00001 O65 O 0 9.551 3.282 9.540 55 M_BCD_00001 C16 C 0 12.964 0.983 12.472 56 M_BCD_00001 C26 C 0 13.445 0.600 13.873 57 M_BCD_00001 O26 O 0 13.077 -0.758 14.146 58 M_BCD_00001 C36 C 0 12.840 1.555 14.887 59 M_BCD_00001 O36 O 0 13.375 1.274 16.193 60 M_BCD_00001 C46 C 0 13.176 2.986 14.500 61 M_BCD_00001 O46 O 0 12.496 3.805 15.456 62 M_BCD_00001 C56 C 0 12.714 3.289 13.068 63 M_BCD_00001 O56 O 0 13.321 2.322 12.174 64 M_BCD_00001 C66 C 0 13.144 4.649 12.569 65 M_BCD_00001 O66 O 0 14.565 4.763 12.717 66 M_BCD_00001 C17 C 0 13.150 4.987 15.879 67 M_BCD_00001 C27 C 0 13.264 4.963 17.407 68 M_BCD_00001 O27 O 0 13.827 3.699 17.781 69 M_BCD_00001 C37 C 0 11.914 5.184 18.083 70 M_BCD_00001 O37 O 0 12.083 5.389 19.497 71 M_BCD_00001 C47 C 0 11.147 6.350 17.456 72 M_BCD_00001 O47 O 0 9.834 6.330 18.043 73 M_BCD_00001 C57 C 0 11.073 6.141 15.945 74 M_BCD_00001 O57 O 0 12.432 6.129 15.454 75 M_BCD_00001 C67 C 0 10.326 7.215 15.184 76 M_BCD_00001 O67 O 0 10.794 8.536 15.487 77 M_BCD_00001 H11 H 0 10.073 8.180 18.667 78 M_BCD_00001 H21 H 0 8.503 8.059 20.394 79 M_BCD_00001 HO21 H 0 10.266 6.197 20.353 80 M_BCD_00001 H31 H 0 7.872 5.429 19.523 81 M_BCD_00001 HO31 H 0 6.335 5.699 21.035 82 M_BCD_00001 H41 H 0 6.181 7.722 19.320 83 M_BCD_00001 H51 H 0 7.481 6.407 17.133 84 M_BCD_00001 H611 H 0 6.000 8.838 17.065 85 M_BCD_00001 H612 H 0 5.437 7.481 16.514 86 M_BCD_00001 HO61 H 0 7.399 8.843 15.377 87 M_BCD_00001 H12 H 0 4.272 7.001 19.787 88 M_BCD_00001 H22 H 0 2.793 5.277 20.369 89 M_BCD_00001 HO22 H 0 4.280 5.098 21.707 90 M_BCD_00001 H32 H 0 4.380 3.615 18.702 91 M_BCD_00001 HO32 H 0 2.152 2.921 19.970 92 M_BCD_00001 H42 H 0 1.728 4.453 18.116 93 M_BCD_00001 H52 H 0 4.075 5.390 16.789 94 M_BCD_00001 H621 H 0 2.651 6.960 15.762 95 M_BCD_00001 H622 H 0 2.207 5.498 15.389 96 M_BCD_00001 HO62 H 0 0.638 6.889 16.117 97 M_BCD_00001 H13 H 0 0.745 3.200 16.764 98 M_BCD_00001 H23 H 0 0.609 0.967 16.067 99 M_BCD_00001 HO23 H 0 1.998 1.374 18.134 100 M_BCD_00001 H33 H 0 3.445 0.913 16.031 101 M_BCD_00001 HO33 H 0 2.972 -1.089 15.305 102 M_BCD_00001 H43 H 0 1.727 0.810 13.751 103 M_BCD_00001 H53 H 0 3.372 3.020 14.502 104 M_BCD_00001 H631 H 0 3.120 3.009 12.192 105 M_BCD_00001 H632 H 0 2.296 4.209 12.776 106 M_BCD_00001 HO63 H 0 0.560 3.246 12.370 107 M_BCD_00001 H14 H 0 2.558 -0.281 12.214 108 M_BCD_00001 H24 H 0 4.073 -1.992 11.713 109 M_BCD_00001 HO24 H 0 4.069 -2.778 13.732 110 M_BCD_00001 H34 H 0 5.918 -0.633 13.400 111 M_BCD_00001 HO34 H 0 6.635 -2.524 13.577 112 M_BCD_00001 H44 H 0 5.987 -0.987 10.570 113 M_BCD_00001 H54 H 0 5.613 1.366 12.149 114 M_BCD_00001 H641 H 0 5.214 2.524 10.131 115 M_BCD_00001 H642 H 0 6.711 2.081 10.266 116 M_BCD_00001 HO64 H 0 4.915 0.946 8.722 117 M_BCD_00001 H15 H 0 7.803 -0.955 9.627 118 M_BCD_00001 H25 H 0 9.939 -1.897 9.976 119 M_BCD_00001 HO25 H 0 8.229 -2.625 11.663 120 M_BCD_00001 H35 H 0 9.786 -0.872 12.618 121 M_BCD_00001 HO35 H 0 11.769 -1.720 12.655 122 M_BCD_00001 H45 H 0 11.614 0.041 10.631 123 M_BCD_00001 H55 H 0 9.358 1.567 11.516 124 M_BCD_00001 H651 H 0 11.159 2.815 10.584 125 M_BCD_00001 H652 H 0 11.020 1.997 9.253 126 M_BCD_00001 HO65 H 0 9.441 3.765 10.139 127 M_BCD_00001 H16 H 0 13.367 0.383 11.811 128 M_BCD_00001 H26 H 0 14.421 0.678 13.906 129 M_BCD_00001 HO26 H 0 13.743 -1.109 14.380 130 M_BCD_00001 H36 H 0 11.866 1.441 14.902 131 M_BCD_00001 HO36 H 0 13.368 1.893 16.655 132 M_BCD_00001 H46 H 0 14.142 3.129 14.572 133 M_BCD_00001 H56 H 0 11.738 3.215 13.017 134 M_BCD_00001 H661 H 0 12.701 5.345 13.081 135 M_BCD_00001 H662 H 0 12.898 4.753 11.637 136 M_BCD_00001 HO66 H 0 14.836 5.455 12.485 137 M_BCD_00001 H17 H 0 14.050 5.012 15.490 138 M_BCD_00001 H27 H 0 13.877 5.674 17.688 139 M_BCD_00001 HO27 H 0 14.225 3.775 18.474 140 M_BCD_00001 H37 H 0 11.379 4.372 17.958 141 M_BCD_00001 HO37 H 0 12.646 6.116 19.478 142 M_BCD_00001 H47 H 0 11.595 7.198 17.659 143 M_BCD_00001 H57 H 0 10.659 5.271 15.762 144 M_BCD_00001 H671 H 0 10.424 7.055 14.232 145 M_BCD_00001 H672 H 0 9.381 7.158 15.400 146 M_BCD_00001 HO67 H 0 11.550 8.691 15.107 147 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BCD_00001 C11 C21 SING 1 M_BCD_00001 C11 O51 SING 2 M_BCD_00001 C11 O47 SING 3 M_BCD_00001 C11 H11 SING 4 M_BCD_00001 C21 O21 SING 5 M_BCD_00001 C21 C31 SING 6 M_BCD_00001 C21 H21 SING 7 M_BCD_00001 O21 HO21 SING 8 M_BCD_00001 C31 O31 SING 9 M_BCD_00001 C31 C41 SING 10 M_BCD_00001 C31 H31 SING 11 M_BCD_00001 O31 HO31 SING 12 M_BCD_00001 C41 O41 SING 13 M_BCD_00001 C41 C51 SING 14 M_BCD_00001 C41 H41 SING 15 M_BCD_00001 O41 C12 SING 16 M_BCD_00001 C51 O51 SING 17 M_BCD_00001 C51 C61 SING 18 M_BCD_00001 C51 H51 SING 19 M_BCD_00001 C61 O61 SING 20 M_BCD_00001 C61 H611 SING 21 M_BCD_00001 C61 H612 SING 22 M_BCD_00001 O61 HO61 SING 23 M_BCD_00001 C12 C22 SING 24 M_BCD_00001 C12 O52 SING 25 M_BCD_00001 C12 H12 SING 26 M_BCD_00001 C22 O22 SING 27 M_BCD_00001 C22 C32 SING 28 M_BCD_00001 C22 H22 SING 29 M_BCD_00001 O22 HO22 SING 30 M_BCD_00001 C32 O32 SING 31 M_BCD_00001 C32 C42 SING 32 M_BCD_00001 C32 H32 SING 33 M_BCD_00001 O32 HO32 SING 34 M_BCD_00001 C42 O42 SING 35 M_BCD_00001 C42 C52 SING 36 M_BCD_00001 C42 H42 SING 37 M_BCD_00001 O42 C13 SING 38 M_BCD_00001 C52 O52 SING 39 M_BCD_00001 C52 C62 SING 40 M_BCD_00001 C52 H52 SING 41 M_BCD_00001 C62 O62 SING 42 M_BCD_00001 C62 H621 SING 43 M_BCD_00001 C62 H622 SING 44 M_BCD_00001 O62 HO62 SING 45 M_BCD_00001 C13 C23 SING 46 M_BCD_00001 C13 O53 SING 47 M_BCD_00001 C13 H13 SING 48 M_BCD_00001 C23 O23 SING 49 M_BCD_00001 C23 C33 SING 50 M_BCD_00001 C23 H23 SING 51 M_BCD_00001 O23 HO23 SING 52 M_BCD_00001 C33 O33 SING 53 M_BCD_00001 C33 C43 SING 54 M_BCD_00001 C33 H33 SING 55 M_BCD_00001 O33 HO33 SING 56 M_BCD_00001 C43 O43 SING 57 M_BCD_00001 C43 C53 SING 58 M_BCD_00001 C43 H43 SING 59 M_BCD_00001 O43 C14 SING 60 M_BCD_00001 C53 O53 SING 61 M_BCD_00001 C53 C63 SING 62 M_BCD_00001 C53 H53 SING 63 M_BCD_00001 C63 O63 SING 64 M_BCD_00001 C63 H631 SING 65 M_BCD_00001 C63 H632 SING 66 M_BCD_00001 O63 HO63 SING 67 M_BCD_00001 C14 C24 SING 68 M_BCD_00001 C14 O54 SING 69 M_BCD_00001 C14 H14 SING 70 M_BCD_00001 C24 O24 SING 71 M_BCD_00001 C24 C34 SING 72 M_BCD_00001 C24 H24 SING 73 M_BCD_00001 O24 HO24 SING 74 M_BCD_00001 C34 O34 SING 75 M_BCD_00001 C34 C44 SING 76 M_BCD_00001 C34 H34 SING 77 M_BCD_00001 O34 HO34 SING 78 M_BCD_00001 C44 O44 SING 79 M_BCD_00001 C44 C54 SING 80 M_BCD_00001 C44 H44 SING 81 M_BCD_00001 O44 C15 SING 82 M_BCD_00001 C54 O54 SING 83 M_BCD_00001 C54 C64 SING 84 M_BCD_00001 C54 H54 SING 85 M_BCD_00001 C64 O64 SING 86 M_BCD_00001 C64 H641 SING 87 M_BCD_00001 C64 H642 SING 88 M_BCD_00001 O64 HO64 SING 89 M_BCD_00001 C15 C25 SING 90 M_BCD_00001 C15 O55 SING 91 M_BCD_00001 C15 H15 SING 92 M_BCD_00001 C25 O25 SING 93 M_BCD_00001 C25 C35 SING 94 M_BCD_00001 C25 H25 SING 95 M_BCD_00001 O25 HO25 SING 96 M_BCD_00001 C35 O35 SING 97 M_BCD_00001 C35 C45 SING 98 M_BCD_00001 C35 H35 SING 99 M_BCD_00001 O35 HO35 SING 100 M_BCD_00001 C45 O45 SING 101 M_BCD_00001 C45 C55 SING 102 M_BCD_00001 C45 H45 SING 103 M_BCD_00001 O45 C16 SING 104 M_BCD_00001 C55 O55 SING 105 M_BCD_00001 C55 C65 SING 106 M_BCD_00001 C55 H55 SING 107 M_BCD_00001 C65 O65 SING 108 M_BCD_00001 C65 H651 SING 109 M_BCD_00001 C65 H652 SING 110 M_BCD_00001 O65 HO65 SING 111 M_BCD_00001 C16 C26 SING 112 M_BCD_00001 C16 O56 SING 113 M_BCD_00001 C16 H16 SING 114 M_BCD_00001 C26 O26 SING 115 M_BCD_00001 C26 C36 SING 116 M_BCD_00001 C26 H26 SING 117 M_BCD_00001 O26 HO26 SING 118 M_BCD_00001 C36 O36 SING 119 M_BCD_00001 C36 C46 SING 120 M_BCD_00001 C36 H36 SING 121 M_BCD_00001 O36 HO36 SING 122 M_BCD_00001 C46 O46 SING 123 M_BCD_00001 C46 C56 SING 124 M_BCD_00001 C46 H46 SING 125 M_BCD_00001 O46 C17 SING 126 M_BCD_00001 C56 O56 SING 127 M_BCD_00001 C56 C66 SING 128 M_BCD_00001 C56 H56 SING 129 M_BCD_00001 C66 O66 SING 130 M_BCD_00001 C66 H661 SING 131 M_BCD_00001 C66 H662 SING 132 M_BCD_00001 O66 HO66 SING 133 M_BCD_00001 C17 C27 SING 134 M_BCD_00001 C17 O57 SING 135 M_BCD_00001 C17 H17 SING 136 M_BCD_00001 C27 O27 SING 137 M_BCD_00001 C27 C37 SING 138 M_BCD_00001 C27 H27 SING 139 M_BCD_00001 O27 HO27 SING 140 M_BCD_00001 C37 O37 SING 141 M_BCD_00001 C37 C47 SING 142 M_BCD_00001 C37 H37 SING 143 M_BCD_00001 O37 HO37 SING 144 M_BCD_00001 C47 O47 SING 145 M_BCD_00001 C47 C57 SING 146 M_BCD_00001 C47 H47 SING 147 M_BCD_00001 C57 O57 SING 148 M_BCD_00001 C57 C67 SING 149 M_BCD_00001 C57 H57 SING 150 M_BCD_00001 C67 O67 SING 151 M_BCD_00001 C67 H671 SING 152 M_BCD_00001 C67 H672 SING 153 M_BCD_00001 O67 HO67 SING 154 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BCD_00001 SMILES ;C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O ; M_BCD_00001 SMILES_CANONICAL ;C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O ; M_BCD_00001 InChI ;InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 ; M_BCD_00001 InChIKey WHGYBXFWUBPSRW-FOUAGVGXSA-N # _pdbx_chem_comp_model_audit.model_id M_BCD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BCH_00001 # _pdbx_chem_comp_model.id M_BCH_00001 _pdbx_chem_comp_model.comp_id BCH # _pdbx_chem_comp_model_reference.model_id M_BCH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YOGPUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BCH_00001 experiment_temperature 295.0 M_BCH_00001 publication_doi 10.1002/zaac.19956210110 M_BCH_00001 r_factor 4.3 M_BCH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BCH_00001 C21 C 0 15.526 5.343 6.675 1 M_BCH_00001 C20 C 0 14.275 5.376 5.824 2 M_BCH_00001 C19 C 0 13.094 4.643 6.490 3 M_BCH_00001 C18 C 0 11.798 4.726 5.752 4 M_BCH_00001 O12 O 0 11.558 5.582 4.914 5 M_BCH_00001 S17 S 0 10.663 3.481 6.174 6 M_BCH_00001 C16 C 0 9.304 3.894 5.159 7 M_BCH_00001 C15 C 0 8.463 5.004 5.756 8 M_BCH_00001 N14 N 1 7.277 5.406 4.955 9 M_BCH_00001 C13 C 0 6.342 4.220 4.869 10 M_BCH_00001 C22 C 0 6.575 6.461 5.723 11 M_BCH_00001 C11 C 0 7.700 5.939 3.635 12 M_BCH_00001 H211 H 0 16.241 5.801 6.227 13 M_BCH_00001 H212 H 0 15.784 4.435 6.851 14 M_BCH_00001 H213 H 0 15.335 5.780 7.509 15 M_BCH_00001 H201 H 0 14.017 6.284 5.649 16 M_BCH_00001 H202 H 0 14.466 4.938 4.991 17 M_BCH_00001 H191 H 0 12.978 5.032 7.359 18 M_BCH_00001 H192 H 0 13.336 3.719 6.590 19 M_BCH_00001 H161 H 0 8.746 3.119 5.044 20 M_BCH_00001 H162 H 0 9.621 4.179 4.299 21 M_BCH_00001 H151 H 0 9.031 5.769 5.871 22 M_BCH_00001 H152 H 0 8.157 4.709 6.617 23 M_BCH_00001 H131 H 0 6.804 3.489 4.441 24 M_BCH_00001 H132 H 0 6.051 3.939 5.734 25 M_BCH_00001 H133 H 0 5.577 4.468 4.330 26 M_BCH_00001 H221 H 0 5.815 6.715 5.193 27 M_BCH_00001 H222 H 0 7.154 7.213 5.870 28 M_BCH_00001 H223 H 0 6.296 6.110 6.572 29 M_BCH_00001 H111 H 0 8.260 6.706 3.776 30 M_BCH_00001 H112 H 0 8.203 5.266 3.170 31 M_BCH_00001 H113 H 0 6.941 6.192 3.105 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BCH_00001 C21 C20 SING 1 M_BCH_00001 C21 H211 SING 2 M_BCH_00001 C21 H212 SING 3 M_BCH_00001 C21 H213 SING 4 M_BCH_00001 C20 C19 SING 5 M_BCH_00001 C20 H201 SING 6 M_BCH_00001 C20 H202 SING 7 M_BCH_00001 C19 C18 SING 8 M_BCH_00001 C19 H191 SING 9 M_BCH_00001 C19 H192 SING 10 M_BCH_00001 C18 O12 DOUB 11 M_BCH_00001 C18 S17 SING 12 M_BCH_00001 S17 C16 SING 13 M_BCH_00001 C16 C15 SING 14 M_BCH_00001 C16 H161 SING 15 M_BCH_00001 C16 H162 SING 16 M_BCH_00001 C15 N14 SING 17 M_BCH_00001 C15 H151 SING 18 M_BCH_00001 C15 H152 SING 19 M_BCH_00001 N14 C13 SING 20 M_BCH_00001 N14 C22 SING 21 M_BCH_00001 N14 C11 SING 22 M_BCH_00001 C13 H131 SING 23 M_BCH_00001 C13 H132 SING 24 M_BCH_00001 C13 H133 SING 25 M_BCH_00001 C22 H221 SING 26 M_BCH_00001 C22 H222 SING 27 M_BCH_00001 C22 H223 SING 28 M_BCH_00001 C11 H111 SING 29 M_BCH_00001 C11 H112 SING 30 M_BCH_00001 C11 H113 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BCH_00001 SMILES 'CCCC(=O)SCC[N+](C)(C)C' M_BCH_00001 SMILES_CANONICAL 'CCCC(=O)SCC[N+](C)(C)C' M_BCH_00001 InChI 'InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1' M_BCH_00001 InChIKey AWBGQVBMGBZGLS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BCH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BCR_00001 # _pdbx_chem_comp_model.id M_BCR_00001 _pdbx_chem_comp_model.comp_id BCR # _pdbx_chem_comp_model_reference.model_id M_BCR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CARTEN02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BCR_00001 experiment_temperature 293.0 M_BCR_00001 publication_doi None M_BCR_00001 r_factor 6.4 M_BCR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BCR_00001 C1 C 0 1.727 -6.188 7.537 1 M_BCR_00001 C2 C 0 2.062 -6.833 6.224 2 M_BCR_00001 C3 C 0 1.602 -6.456 5.072 3 M_BCR_00001 C4 C 0 0.345 -5.691 4.963 4 M_BCR_00001 C5 C 0 -0.097 -5.055 6.248 5 M_BCR_00001 C6 C 0 0.568 -5.203 7.402 6 M_BCR_00001 C7 C 0 0.239 -4.464 8.627 7 M_BCR_00001 C8 C 0 -0.060 -3.170 8.715 8 M_BCR_00001 C9 C 0 -0.349 -2.416 9.933 9 M_BCR_00001 C10 C 0 -0.754 -1.137 9.807 10 M_BCR_00001 C11 C 0 -1.142 -0.251 10.883 11 M_BCR_00001 C33 C 0 -1.357 -4.233 6.084 12 M_BCR_00001 C31 C 0 1.301 -7.330 8.475 13 M_BCR_00001 C32 C 0 2.938 -5.520 8.126 14 M_BCR_00001 C34 C 0 -0.159 -3.091 11.251 15 M_BCR_00001 C12 C 0 -1.633 0.986 10.676 16 M_BCR_00001 C13 C 0 -2.111 1.905 11.693 17 M_BCR_00001 C14 C 0 -2.576 3.113 11.282 18 M_BCR_00001 C15 C 0 -3.107 4.150 12.106 19 M_BCR_00001 C16 C 0 -3.541 5.346 11.640 20 M_BCR_00001 C17 C 0 -4.072 6.383 12.464 21 M_BCR_00001 C18 C 0 -4.537 7.591 12.054 22 M_BCR_00001 C19 C 0 -5.014 8.510 13.070 23 M_BCR_00001 C20 C 0 -5.506 9.747 12.863 24 M_BCR_00001 C21 C 0 -5.894 10.633 13.939 25 M_BCR_00001 C22 C 0 -6.299 11.912 13.813 26 M_BCR_00001 C23 C 0 -6.588 12.666 15.031 27 M_BCR_00001 C24 C 0 -6.887 13.960 15.119 28 M_BCR_00001 C25 C 0 -7.216 14.699 16.344 29 M_BCR_00001 C26 C 0 -6.550 14.551 17.498 30 M_BCR_00001 C27 C 0 -6.993 15.187 18.783 31 M_BCR_00001 C28 C 0 -8.250 15.952 18.674 32 M_BCR_00001 C29 C 0 -8.710 16.329 17.522 33 M_BCR_00001 C30 C 0 -8.375 15.684 16.209 34 M_BCR_00001 C35 C 0 -2.060 1.487 13.117 35 M_BCR_00001 C36 C 0 -4.587 8.009 10.629 36 M_BCR_00001 C37 C 0 -6.489 12.587 12.495 37 M_BCR_00001 C38 C 0 -5.291 13.729 17.662 38 M_BCR_00001 C39 C 0 -9.586 15.016 15.620 39 M_BCR_00001 C40 C 0 -7.949 16.826 15.271 40 M_BCR_00001 HC21 H 0 3.140 -6.805 6.172 41 M_BCR_00001 HC22 H 0 1.732 -7.860 6.290 42 M_BCR_00001 HC31 H 0 1.552 -7.318 4.422 43 M_BCR_00001 HC32 H 0 2.348 -5.768 4.699 44 M_BCR_00001 HC41 H 0 0.417 -4.917 4.213 45 M_BCR_00001 HC42 H 0 -0.400 -6.414 4.664 46 M_BCR_00001 HC7 H 0 0.343 -4.992 9.484 47 M_BCR_00001 HC8 H 0 -0.106 -2.629 7.998 48 M_BCR_00001 H10C H 0 -0.858 -0.783 8.845 49 M_BCR_00001 H11C H 0 -1.245 -0.612 11.947 50 M_BCR_00001 H331 H 0 -2.051 -4.783 5.464 51 M_BCR_00001 H332 H 0 -1.226 -3.232 5.701 52 M_BCR_00001 H333 H 0 -1.791 -4.037 7.053 53 M_BCR_00001 H311 H 0 1.892 -6.830 9.228 54 M_BCR_00001 H312 H 0 2.064 -8.079 8.625 55 M_BCR_00001 H313 H 0 0.287 -7.377 8.843 56 M_BCR_00001 H321 H 0 2.827 -4.879 8.988 57 M_BCR_00001 H322 H 0 3.772 -6.206 8.161 58 M_BCR_00001 H323 H 0 3.303 -4.734 7.480 59 M_BCR_00001 H341 H 0 0.840 -3.499 11.218 60 M_BCR_00001 H342 H 0 -0.571 -2.611 12.127 61 M_BCR_00001 H343 H 0 -0.661 -4.046 11.215 62 M_BCR_00001 H12C H 0 -1.677 1.347 9.710 63 M_BCR_00001 H14C H 0 -2.482 3.306 10.372 64 M_BCR_00001 H15C H 0 -3.280 3.990 13.189 65 M_BCR_00001 H16C H 0 -3.368 5.506 10.557 66 M_BCR_00001 H17C H 0 -4.166 6.189 13.374 67 M_BCR_00001 H19C H 0 -4.971 8.149 14.036 68 M_BCR_00001 H20C H 0 -5.403 10.108 11.799 69 M_BCR_00001 H21C H 0 -5.790 10.279 14.901 70 M_BCR_00001 H23C H 0 -6.542 12.125 15.748 71 M_BCR_00001 H24C H 0 -6.991 14.488 14.262 72 M_BCR_00001 H271 H 0 -7.065 14.413 19.534 73 M_BCR_00001 H272 H 0 -6.248 15.910 19.082 74 M_BCR_00001 H281 H 0 -8.995 15.264 19.047 75 M_BCR_00001 H282 H 0 -8.200 16.814 19.324 76 M_BCR_00001 H291 H 0 -9.787 16.301 17.574 77 M_BCR_00001 H292 H 0 -8.379 17.356 17.456 78 M_BCR_00001 H351 H 0 -2.538 2.180 13.794 79 M_BCR_00001 H352 H 0 -2.553 0.554 13.348 80 M_BCR_00001 H353 H 0 -1.096 1.339 13.580 81 M_BCR_00001 H361 H 0 -4.109 7.316 9.952 82 M_BCR_00001 H362 H 0 -4.095 8.942 10.398 83 M_BCR_00001 H363 H 0 -5.552 8.157 10.166 84 M_BCR_00001 H371 H 0 -5.987 13.542 12.531 85 M_BCR_00001 H372 H 0 -6.077 12.107 11.619 86 M_BCR_00001 H373 H 0 -7.488 12.995 12.528 87 M_BCR_00001 H381 H 0 -4.597 14.279 18.282 88 M_BCR_00001 H382 H 0 -5.422 12.728 18.045 89 M_BCR_00001 H383 H 0 -4.857 13.533 16.693 90 M_BCR_00001 H391 H 0 -9.950 14.230 16.266 91 M_BCR_00001 H392 H 0 -10.420 15.702 15.585 92 M_BCR_00001 H393 H 0 -9.474 14.375 14.758 93 M_BCR_00001 H401 H 0 -6.934 16.873 14.903 94 M_BCR_00001 H402 H 0 -8.712 17.575 15.121 95 M_BCR_00001 H403 H 0 -8.540 16.326 14.518 96 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BCR_00001 C1 C2 SING 1 M_BCR_00001 C1 C6 SING 2 M_BCR_00001 C1 C31 SING 3 M_BCR_00001 C1 C32 SING 4 M_BCR_00001 C2 C3 SING 5 M_BCR_00001 C2 HC21 SING 6 M_BCR_00001 C2 HC22 SING 7 M_BCR_00001 C3 C4 SING 8 M_BCR_00001 C3 HC31 SING 9 M_BCR_00001 C3 HC32 SING 10 M_BCR_00001 C4 C5 SING 11 M_BCR_00001 C4 HC41 SING 12 M_BCR_00001 C4 HC42 SING 13 M_BCR_00001 C5 C6 DOUB 14 M_BCR_00001 C5 C33 SING 15 M_BCR_00001 C6 C7 SING 16 M_BCR_00001 C7 C8 DOUB 17 M_BCR_00001 C7 HC7 SING 18 M_BCR_00001 C8 C9 SING 19 M_BCR_00001 C8 HC8 SING 20 M_BCR_00001 C9 C10 DOUB 21 M_BCR_00001 C9 C34 SING 22 M_BCR_00001 C10 C11 SING 23 M_BCR_00001 C10 H10C SING 24 M_BCR_00001 C11 C12 DOUB 25 M_BCR_00001 C11 H11C SING 26 M_BCR_00001 C33 H331 SING 27 M_BCR_00001 C33 H332 SING 28 M_BCR_00001 C33 H333 SING 29 M_BCR_00001 C31 H311 SING 30 M_BCR_00001 C31 H312 SING 31 M_BCR_00001 C31 H313 SING 32 M_BCR_00001 C32 H321 SING 33 M_BCR_00001 C32 H322 SING 34 M_BCR_00001 C32 H323 SING 35 M_BCR_00001 C34 H341 SING 36 M_BCR_00001 C34 H342 SING 37 M_BCR_00001 C34 H343 SING 38 M_BCR_00001 C12 C13 SING 39 M_BCR_00001 C12 H12C SING 40 M_BCR_00001 C13 C14 DOUB 41 M_BCR_00001 C13 C35 SING 42 M_BCR_00001 C14 C15 SING 43 M_BCR_00001 C14 H14C SING 44 M_BCR_00001 C15 C16 DOUB 45 M_BCR_00001 C15 H15C SING 46 M_BCR_00001 C16 C17 SING 47 M_BCR_00001 C16 H16C SING 48 M_BCR_00001 C17 C18 DOUB 49 M_BCR_00001 C17 H17C SING 50 M_BCR_00001 C18 C19 SING 51 M_BCR_00001 C18 C36 SING 52 M_BCR_00001 C19 C20 DOUB 53 M_BCR_00001 C19 H19C SING 54 M_BCR_00001 C20 C21 SING 55 M_BCR_00001 C20 H20C SING 56 M_BCR_00001 C21 C22 DOUB 57 M_BCR_00001 C21 H21C SING 58 M_BCR_00001 C22 C23 SING 59 M_BCR_00001 C22 C37 SING 60 M_BCR_00001 C23 C24 DOUB 61 M_BCR_00001 C23 H23C SING 62 M_BCR_00001 C24 C25 SING 63 M_BCR_00001 C24 H24C SING 64 M_BCR_00001 C25 C26 DOUB 65 M_BCR_00001 C25 C30 SING 66 M_BCR_00001 C26 C27 SING 67 M_BCR_00001 C26 C38 SING 68 M_BCR_00001 C27 C28 SING 69 M_BCR_00001 C27 H271 SING 70 M_BCR_00001 C27 H272 SING 71 M_BCR_00001 C28 C29 SING 72 M_BCR_00001 C28 H281 SING 73 M_BCR_00001 C28 H282 SING 74 M_BCR_00001 C29 C30 SING 75 M_BCR_00001 C29 H291 SING 76 M_BCR_00001 C29 H292 SING 77 M_BCR_00001 C30 C39 SING 78 M_BCR_00001 C30 C40 SING 79 M_BCR_00001 C35 H351 SING 80 M_BCR_00001 C35 H352 SING 81 M_BCR_00001 C35 H353 SING 82 M_BCR_00001 C36 H361 SING 83 M_BCR_00001 C36 H362 SING 84 M_BCR_00001 C36 H363 SING 85 M_BCR_00001 C37 H371 SING 86 M_BCR_00001 C37 H372 SING 87 M_BCR_00001 C37 H373 SING 88 M_BCR_00001 C38 H381 SING 89 M_BCR_00001 C38 H382 SING 90 M_BCR_00001 C38 H383 SING 91 M_BCR_00001 C39 H391 SING 92 M_BCR_00001 C39 H392 SING 93 M_BCR_00001 C39 H393 SING 94 M_BCR_00001 C40 H401 SING 95 M_BCR_00001 C40 H402 SING 96 M_BCR_00001 C40 H403 SING 97 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BCR_00001 SMILES 'CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C' M_BCR_00001 SMILES_CANONICAL ;CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C ; M_BCR_00001 InChI ;InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ ; M_BCR_00001 InChIKey OENHQHLEOONYIE-JLTXGRSLSA-N # _pdbx_chem_comp_model_audit.model_id M_BCR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BCT_00001 # _pdbx_chem_comp_model.id M_BCT_00001 _pdbx_chem_comp_model.comp_id BCT # _pdbx_chem_comp_model_reference.model_id M_BCT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UFIGUN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BCT_00001 experiment_temperature 293.0 M_BCT_00001 publication_doi None M_BCT_00001 r_factor 2.27 M_BCT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BCT_00001 C C 0 3.167 1.973 4.076 1 M_BCT_00001 O1 O 0 2.811 1.973 2.868 2 M_BCT_00001 O2 O -1 2.394 1.973 5.063 3 M_BCT_00001 O3 O 0 4.494 1.973 4.303 4 M_BCT_00001 HO3 H 0 4.662 1.973 5.232 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BCT_00001 C O1 DOUB 1 M_BCT_00001 C O2 SING 2 M_BCT_00001 C O3 SING 3 M_BCT_00001 O3 HO3 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BCT_00001 SMILES 'C(=O)(O)[O-]' M_BCT_00001 SMILES_CANONICAL 'C(=O)(O)[O-]' M_BCT_00001 InChI 'InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1' M_BCT_00001 InChIKey BVKZGUZCCUSVTD-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_BCT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BDF_00001 # _pdbx_chem_comp_model.id M_BDF_00001 _pdbx_chem_comp_model.comp_id BDF # _pdbx_chem_comp_model_reference.model_id M_BDF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FRCPCA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BDF_00001 experiment_temperature 295.0 M_BDF_00001 publication_doi None M_BDF_00001 r_factor 2.6 M_BDF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BDF_00001 C1 C 0 2.373 1.866 2.601 1 M_BDF_00001 C2 C 0 2.110 0.417 2.219 2 M_BDF_00001 C3 C 0 2.284 -0.566 3.377 3 M_BDF_00001 C4 C 0 2.178 -1.999 2.882 4 M_BDF_00001 C5 C 0 3.204 -2.244 1.785 5 M_BDF_00001 C6 C 0 3.072 -1.191 0.705 6 M_BDF_00001 O1 O 0 3.727 2.090 2.973 7 M_BDF_00001 O2 O 0 0.798 0.279 1.737 8 M_BDF_00001 O3 O 0 1.300 -0.299 4.373 9 M_BDF_00001 O4 O 0 2.460 -2.903 3.945 10 M_BDF_00001 O5 O 0 4.493 -2.300 2.407 11 M_BDF_00001 O6 O 0 3.079 0.151 1.216 12 M_BDF_00001 H11 H 0 2.040 2.375 1.860 13 M_BDF_00001 H12 H 0 1.890 2.153 3.274 14 M_BDF_00001 H3 H 0 3.222 -0.399 3.766 15 M_BDF_00001 H4 H 0 1.270 -2.216 2.499 16 M_BDF_00001 H5 H 0 3.100 -3.096 1.406 17 M_BDF_00001 H61 H 0 2.207 -1.304 0.333 18 M_BDF_00001 H62 H 0 3.816 -1.245 0.102 19 M_BDF_00001 HO1 H 0 4.234 1.620 2.416 20 M_BDF_00001 HO2 H 0 0.558 0.928 1.108 21 M_BDF_00001 HO3 H 0 1.759 -0.054 5.096 22 M_BDF_00001 HO4 H 0 1.708 -3.267 4.139 23 M_BDF_00001 HO5 H 0 5.042 -1.666 2.153 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BDF_00001 C1 C2 SING 1 M_BDF_00001 C1 O1 SING 2 M_BDF_00001 C1 H11 SING 3 M_BDF_00001 C1 H12 SING 4 M_BDF_00001 C2 C3 SING 5 M_BDF_00001 C2 O2 SING 6 M_BDF_00001 C2 O6 SING 7 M_BDF_00001 C3 C4 SING 8 M_BDF_00001 C3 O3 SING 9 M_BDF_00001 C3 H3 SING 10 M_BDF_00001 C4 C5 SING 11 M_BDF_00001 C4 O4 SING 12 M_BDF_00001 C4 H4 SING 13 M_BDF_00001 C5 C6 SING 14 M_BDF_00001 C5 O5 SING 15 M_BDF_00001 C5 H5 SING 16 M_BDF_00001 C6 O6 SING 17 M_BDF_00001 C6 H61 SING 18 M_BDF_00001 C6 H62 SING 19 M_BDF_00001 O1 HO1 SING 20 M_BDF_00001 O2 HO2 SING 21 M_BDF_00001 O3 HO3 SING 22 M_BDF_00001 O4 HO4 SING 23 M_BDF_00001 O5 HO5 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BDF_00001 SMILES 'C1C(C(C(C(O1)(CO)O)O)O)O' M_BDF_00001 SMILES_CANONICAL 'C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O' M_BDF_00001 InChI ;InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 ; M_BDF_00001 InChIKey LKDRXBCSQODPBY-ARQDHWQXSA-N # _pdbx_chem_comp_model_audit.model_id M_BDF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BDT_00001 # _pdbx_chem_comp_model.id M_BDT_00001 _pdbx_chem_comp_model.comp_id BDT # _pdbx_chem_comp_model_reference.model_id M_BDT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEPJET # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BDT_00001 experiment_temperature 295.0 M_BDT_00001 publication_doi 10.1107/S010827019000018X M_BDT_00001 r_factor 3.3 M_BDT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BDT_00001 C1 C 0 4.427 0.770 0.730 1 M_BDT_00001 C2 C 0 5.462 0.308 -0.289 2 M_BDT_00001 C3 C 0 6.761 -0.059 0.369 3 M_BDT_00001 O3 O 0 7.390 -1.050 0.047 4 M_BDT_00001 C4 C 0 7.249 0.863 1.447 5 M_BDT_00001 C5 C 0 6.171 1.425 2.392 6 M_BDT_00001 C6 C 0 6.767 2.517 3.287 7 M_BDT_00001 C7 C 0 7.022 3.817 2.533 8 M_BDT_00001 C8 C 0 5.777 4.319 1.799 9 M_BDT_00001 C9 C 0 5.225 3.215 0.864 10 M_BDT_00001 C10 C 0 4.900 1.912 1.651 11 M_BDT_00001 C11 C 0 4.061 3.698 -0.019 12 M_BDT_00001 C12 C 0 4.379 5.009 -0.757 13 M_BDT_00001 C13 C 0 4.817 6.090 0.224 14 M_BDT_00001 C14 C 0 6.051 5.579 0.984 15 M_BDT_00001 C15 C 0 6.599 6.836 1.677 16 M_BDT_00001 C16 C 0 6.298 7.961 0.665 17 M_BDT_00001 C17 C 0 5.394 7.355 -0.427 18 M_BDT_00001 O17 O 0 4.373 8.256 -0.852 19 M_BDT_00001 C18 C 0 3.664 6.499 1.156 20 M_BDT_00001 C19 C 0 3.764 2.144 2.674 21 M_BDT_00001 H1 H 0 3.588 0.959 0.226 22 M_BDT_00001 H1A H 0 4.194 -0.053 1.276 23 M_BDT_00001 H2 H 0 5.136 -0.460 -0.767 24 M_BDT_00001 H2A H 0 5.604 1.101 -0.882 25 M_BDT_00001 H4 H 0 7.716 1.562 0.977 26 M_BDT_00001 H4A H 0 7.960 0.380 1.944 27 M_BDT_00001 H5 H 0 5.909 0.639 2.895 28 M_BDT_00001 H6 H 0 6.172 2.648 4.049 29 M_BDT_00001 H6A H 0 7.627 2.209 3.653 30 M_BDT_00001 H7 H 0 7.313 4.568 3.162 31 M_BDT_00001 H7A H 0 7.747 3.696 1.864 32 M_BDT_00001 H8 H 0 5.099 4.511 2.500 33 M_BDT_00001 H9 H 0 5.970 2.988 0.261 34 M_BDT_00001 H11 H 0 3.227 3.864 0.578 35 M_BDT_00001 H11A H 0 3.865 2.966 -0.658 36 M_BDT_00001 H12 H 0 5.141 4.874 -1.425 37 M_BDT_00001 H12A H 0 3.579 5.273 -1.235 38 M_BDT_00001 H14 H 0 6.713 5.356 0.255 39 M_BDT_00001 H15 H 0 6.133 6.953 2.540 40 M_BDT_00001 H15A H 0 7.570 6.779 1.864 41 M_BDT_00001 H16 H 0 7.072 8.385 0.317 42 M_BDT_00001 H16A H 0 5.777 8.712 1.125 43 M_BDT_00001 H17 H 0 5.940 7.064 -1.217 44 M_BDT_00001 HO17 H 0 4.615 8.653 -1.519 45 M_BDT_00001 H18 H 0 3.406 5.710 1.660 46 M_BDT_00001 H18A H 0 2.918 6.813 0.604 47 M_BDT_00001 H18B H 0 3.949 7.216 1.808 48 M_BDT_00001 H19 H 0 2.953 2.253 2.210 49 M_BDT_00001 H19A H 0 3.681 1.294 3.234 50 M_BDT_00001 H19B H 0 3.941 2.879 3.307 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BDT_00001 C1 C2 SING 1 M_BDT_00001 C1 C10 SING 2 M_BDT_00001 C2 C3 SING 3 M_BDT_00001 C3 O3 DOUB 4 M_BDT_00001 C3 C4 SING 5 M_BDT_00001 C4 C5 SING 6 M_BDT_00001 C5 C6 SING 7 M_BDT_00001 C5 C10 SING 8 M_BDT_00001 C6 C7 SING 9 M_BDT_00001 C7 C8 SING 10 M_BDT_00001 C8 C9 SING 11 M_BDT_00001 C8 C14 SING 12 M_BDT_00001 C9 C10 SING 13 M_BDT_00001 C9 C11 SING 14 M_BDT_00001 C10 C19 SING 15 M_BDT_00001 C11 C12 SING 16 M_BDT_00001 C12 C13 SING 17 M_BDT_00001 C13 C14 SING 18 M_BDT_00001 C13 C17 SING 19 M_BDT_00001 C13 C18 SING 20 M_BDT_00001 C14 C15 SING 21 M_BDT_00001 C15 C16 SING 22 M_BDT_00001 C16 C17 SING 23 M_BDT_00001 C17 O17 SING 24 M_BDT_00001 C1 H1 SING 25 M_BDT_00001 C1 H1A SING 26 M_BDT_00001 C2 H2 SING 27 M_BDT_00001 C2 H2A SING 28 M_BDT_00001 C4 H4 SING 29 M_BDT_00001 C4 H4A SING 30 M_BDT_00001 C5 H5 SING 31 M_BDT_00001 C6 H6 SING 32 M_BDT_00001 C6 H6A SING 33 M_BDT_00001 C7 H7 SING 34 M_BDT_00001 C7 H7A SING 35 M_BDT_00001 C8 H8 SING 36 M_BDT_00001 C9 H9 SING 37 M_BDT_00001 C11 H11 SING 38 M_BDT_00001 C11 H11A SING 39 M_BDT_00001 C12 H12 SING 40 M_BDT_00001 C12 H12A SING 41 M_BDT_00001 C14 H14 SING 42 M_BDT_00001 C15 H15 SING 43 M_BDT_00001 C15 H15A SING 44 M_BDT_00001 C16 H16 SING 45 M_BDT_00001 C16 H16A SING 46 M_BDT_00001 C17 H17 SING 47 M_BDT_00001 O17 HO17 SING 48 M_BDT_00001 C18 H18 SING 49 M_BDT_00001 C18 H18A SING 50 M_BDT_00001 C18 H18B SING 51 M_BDT_00001 C19 H19 SING 52 M_BDT_00001 C19 H19A SING 53 M_BDT_00001 C19 H19B SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BDT_00001 SMILES 'CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C' M_BDT_00001 SMILES_CANONICAL 'C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C' M_BDT_00001 InChI ;InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1 ; M_BDT_00001 InChIKey NVKAWKQGWWIWPM-MISPCMORSA-N # _pdbx_chem_comp_model_audit.model_id M_BDT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BE2_00001 # _pdbx_chem_comp_model.id M_BE2_00001 _pdbx_chem_comp_model.comp_id BE2 # _pdbx_chem_comp_model_reference.model_id M_BE2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZOBCOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BE2_00001 experiment_temperature 293.0 M_BE2_00001 publication_doi 10.1107/S2052520613033167 M_BE2_00001 r_factor 0.3 M_BE2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BE2_00001 C C 0 3.649 -0.135 11.817 1 M_BE2_00001 O1 O 0 2.492 -0.524 12.103 2 M_BE2_00001 O2 O 0 4.028 1.163 11.692 3 M_BE2_00001 C1 C 0 4.804 -1.037 11.718 4 M_BE2_00001 C2 C 0 4.698 -2.434 11.966 5 M_BE2_00001 C3 C 0 5.832 -3.234 11.804 6 M_BE2_00001 N2 N 0 3.576 -3.052 12.362 7 M_BE2_00001 C4 C 0 7.030 -2.727 11.371 8 M_BE2_00001 C5 C 0 7.181 -1.334 11.219 9 M_BE2_00001 C6 C 0 6.039 -0.515 11.347 10 M_BE2_00001 HO2 H 0 3.331 1.780 11.615 11 M_BE2_00001 H3 H 0 5.722 -4.150 11.976 12 M_BE2_00001 HN21 H 0 2.805 -2.522 12.403 13 M_BE2_00001 HN22 H 0 3.555 -3.998 12.438 14 M_BE2_00001 H4 H 0 7.794 -3.278 11.378 15 M_BE2_00001 H5 H 0 8.037 -0.964 11.008 16 M_BE2_00001 H6 H 0 6.094 0.433 11.205 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BE2_00001 C O1 DOUB 1 M_BE2_00001 C O2 SING 2 M_BE2_00001 C C1 SING 3 M_BE2_00001 O2 HO2 SING 4 M_BE2_00001 C1 C2 DOUB 5 M_BE2_00001 C1 C6 SING 6 M_BE2_00001 C2 C3 SING 7 M_BE2_00001 C2 N2 SING 8 M_BE2_00001 C3 C4 DOUB 9 M_BE2_00001 C3 H3 SING 10 M_BE2_00001 N2 HN21 SING 11 M_BE2_00001 N2 HN22 SING 12 M_BE2_00001 C4 C5 SING 13 M_BE2_00001 C4 H4 SING 14 M_BE2_00001 C5 C6 DOUB 15 M_BE2_00001 C5 H5 SING 16 M_BE2_00001 C6 H6 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BE2_00001 SMILES 'c1ccc(c(c1)C(=O)O)N' M_BE2_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)O)N' M_BE2_00001 InChI 'InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)' M_BE2_00001 InChIKey RWZYAGGXGHYGMB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BE2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BEN_00001 # _pdbx_chem_comp_model.id M_BEN_00001 _pdbx_chem_comp_model.comp_id BEN # _pdbx_chem_comp_model_reference.model_id M_BEN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CONYAF10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BEN_00001 experiment_temperature 120.0 M_BEN_00001 publication_doi '10.1016/S0040-4039(01)81479-9' M_BEN_00001 r_factor 2.8 M_BEN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BEN_00001 C1 C 0 14.960 6.475 11.145 1 M_BEN_00001 C2 C 0 15.545 7.633 11.647 2 M_BEN_00001 C3 C 0 16.699 7.540 12.413 3 M_BEN_00001 C4 C 0 17.268 6.309 12.658 4 M_BEN_00001 C5 C 0 16.693 5.157 12.161 5 M_BEN_00001 C6 C 0 15.523 5.236 11.411 6 M_BEN_00001 C C 0 13.727 6.556 10.323 7 M_BEN_00001 N1 N 0 12.944 5.516 10.160 8 M_BEN_00001 N2 N 0 13.415 7.687 9.717 9 M_BEN_00001 H2 H 0 15.131 8.542 11.462 10 M_BEN_00001 H3 H 0 17.095 8.382 12.797 11 M_BEN_00001 H4 H 0 18.093 6.238 13.149 12 M_BEN_00001 H5 H 0 17.043 4.239 12.356 13 M_BEN_00001 H6 H 0 15.093 4.357 11.056 14 M_BEN_00001 HN1 H 0 13.080 4.843 10.498 15 M_BEN_00001 HN21 H 0 13.891 8.374 9.872 16 M_BEN_00001 HN22 H 0 12.572 7.689 9.156 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BEN_00001 C1 C2 DOUB 1 M_BEN_00001 C1 C6 SING 2 M_BEN_00001 C1 C SING 3 M_BEN_00001 C2 C3 SING 4 M_BEN_00001 C2 H2 SING 5 M_BEN_00001 C3 C4 DOUB 6 M_BEN_00001 C3 H3 SING 7 M_BEN_00001 C4 C5 SING 8 M_BEN_00001 C4 H4 SING 9 M_BEN_00001 C5 C6 DOUB 10 M_BEN_00001 C5 H5 SING 11 M_BEN_00001 C6 H6 SING 12 M_BEN_00001 C N1 DOUB 13 M_BEN_00001 C N2 SING 14 M_BEN_00001 N1 HN1 SING 15 M_BEN_00001 N2 HN21 SING 16 M_BEN_00001 N2 HN22 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BEN_00001 SMILES 'c1ccc(cc1)C(=N)N' M_BEN_00001 SMILES_CANONICAL '[H]/N=C(\c1ccccc1)/N' M_BEN_00001 InChI 'InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)' M_BEN_00001 InChIKey PXXJHWLDUBFPOL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BEN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BEO_00001 # _pdbx_chem_comp_model.id M_BEO_00001 _pdbx_chem_comp_model.comp_id BEO # _pdbx_chem_comp_model_reference.model_id M_BEO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KHCROT01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BEO_00001 experiment_temperature 295.0 M_BEO_00001 publication_doi 10.1039/p29770001740 M_BEO_00001 r_factor 3.7 M_BEO_00001 all_atoms_have_sites Y M_BEO_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BEO_00001 C1 C 0 3.459 -1.437 -1.672 1 M_BEO_00001 O1 O 0 3.724 -2.599 -1.946 2 M_BEO_00001 O2 O 0 4.335 -0.577 -1.256 3 M_BEO_00001 C2 C 0 2.066 -0.950 -1.805 4 M_BEO_00001 C3 C 0 1.666 0.274 -1.503 5 M_BEO_00001 C4 C 0 0.267 0.782 -1.627 6 M_BEO_00001 HO2 H 0 5.391 -0.998 -1.165 7 M_BEO_00001 H2 H 0 1.359 -1.687 -2.153 8 M_BEO_00001 H3 H 0 2.388 0.956 -1.137 9 M_BEO_00001 H41 H 0 -0.145 1.030 -0.715 10 M_BEO_00001 H42 H 0 0.249 1.684 -2.136 11 M_BEO_00001 H43 H 0 -0.383 0.140 -2.110 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BEO_00001 C1 O1 DOUB 1 M_BEO_00001 C1 O2 SING 2 M_BEO_00001 C1 C2 SING 3 M_BEO_00001 O2 HO2 SING 4 M_BEO_00001 C2 C3 DOUB 5 M_BEO_00001 C2 H2 SING 6 M_BEO_00001 C3 C4 SING 7 M_BEO_00001 C3 H3 SING 8 M_BEO_00001 C4 H41 SING 9 M_BEO_00001 C4 H42 SING 10 M_BEO_00001 C4 H43 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BEO_00001 SMILES 'CC=CC(=O)O' M_BEO_00001 SMILES_CANONICAL 'C/C=C/C(=O)O' M_BEO_00001 InChI 'InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+' M_BEO_00001 InChIKey LDHQCZJRKDOVOX-NSCUHMNNSA-N # _pdbx_chem_comp_model_audit.model_id M_BEO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BER_00001 # _pdbx_chem_comp_model.id M_BER_00001 _pdbx_chem_comp_model.comp_id BER # _pdbx_chem_comp_model_reference.model_id M_BER_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OLOFUQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BER_00001 experiment_temperature 100.0 M_BER_00001 publication_doi 10.1107/S010827010301789X M_BER_00001 r_factor 3.4 M_BER_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BER_00001 C1 C 0 -1.103 1.232 -1.289 1 M_BER_00001 C2 C 0 -0.438 1.514 -2.576 2 M_BER_00001 N1 N 1 -1.141 2.230 -0.309 3 M_BER_00001 C3 C 0 -1.687 0.025 -0.992 4 M_BER_00001 C4 C 0 -0.133 2.836 -2.934 5 M_BER_00001 C5 C 0 -0.144 0.429 -3.454 6 M_BER_00001 C6 C 0 -1.700 2.035 0.890 7 M_BER_00001 C7 C 0 -0.427 3.526 -0.555 8 M_BER_00001 C8 C 0 -2.269 -0.242 0.262 9 M_BER_00001 C9 C 0 0.507 3.116 -4.153 10 M_BER_00001 C10 C 0 -0.556 3.952 -2.008 11 M_BER_00001 C11 C 0 0.451 0.744 -4.642 12 M_BER_00001 C12 C 0 -2.277 0.803 1.238 13 M_BER_00001 C13 C 0 -2.833 -1.493 0.589 14 M_BER_00001 C14 C 0 0.789 2.052 -4.985 15 M_BER_00001 O1 O 0 0.800 -0.109 -5.678 16 M_BER_00001 C15 C 0 -2.835 0.570 2.528 17 M_BER_00001 C16 C 0 -3.369 -1.708 1.839 18 M_BER_00001 O2 O 0 1.392 2.071 -6.222 19 M_BER_00001 C17 C 0 1.639 0.680 -6.543 20 M_BER_00001 C18 C 0 -3.364 -0.680 2.823 21 M_BER_00001 O3 O 0 -2.738 1.559 3.484 22 M_BER_00001 O4 O 0 -3.837 -0.860 4.092 23 M_BER_00001 C19 C 0 -3.962 2.281 3.718 24 M_BER_00001 C20 C 0 -4.332 -2.173 4.434 25 M_BER_00001 H31 H 0 -1.692 -0.638 -1.631 26 M_BER_00001 H51 H 0 -0.315 -0.500 -3.201 27 M_BER_00001 H61 H 0 -1.630 2.765 1.483 28 M_BER_00001 H71 H 0 -0.808 4.228 0.029 29 M_BER_00001 H72 H 0 0.531 3.423 -0.327 30 M_BER_00001 H91 H 0 0.755 4.057 -4.384 31 M_BER_00001 H101 H 0 -1.496 4.200 -2.198 32 M_BER_00001 H102 H 0 0.009 4.748 -2.171 33 M_BER_00001 H131 H 0 -2.841 -2.193 -0.037 34 M_BER_00001 H161 H 0 -3.758 -2.579 2.060 35 M_BER_00001 H171 H 0 1.419 0.502 -7.491 36 M_BER_00001 H172 H 0 2.592 0.457 -6.393 37 M_BER_00001 H191 H 0 -4.679 1.648 3.933 38 M_BER_00001 H192 H 0 -3.838 2.900 4.468 39 M_BER_00001 H193 H 0 -4.203 2.785 2.913 40 M_BER_00001 H201 H 0 -5.154 -2.353 3.931 41 M_BER_00001 H202 H 0 -4.521 -2.211 5.395 42 M_BER_00001 H203 H 0 -3.656 -2.845 4.208 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BER_00001 C1 C2 SING 1 M_BER_00001 C1 N1 DOUB 2 M_BER_00001 C1 C3 SING 3 M_BER_00001 C2 C4 DOUB 4 M_BER_00001 C2 C5 SING 5 M_BER_00001 N1 C6 SING 6 M_BER_00001 N1 C7 SING 7 M_BER_00001 C3 C8 DOUB 8 M_BER_00001 C3 H31 SING 9 M_BER_00001 C4 C9 SING 10 M_BER_00001 C4 C10 SING 11 M_BER_00001 C5 C11 DOUB 12 M_BER_00001 C5 H51 SING 13 M_BER_00001 C6 C12 DOUB 14 M_BER_00001 C6 H61 SING 15 M_BER_00001 C7 C10 SING 16 M_BER_00001 C7 H71 SING 17 M_BER_00001 C7 H72 SING 18 M_BER_00001 C8 C12 SING 19 M_BER_00001 C8 C13 SING 20 M_BER_00001 C9 C14 DOUB 21 M_BER_00001 C9 H91 SING 22 M_BER_00001 C10 H101 SING 23 M_BER_00001 C10 H102 SING 24 M_BER_00001 C11 C14 SING 25 M_BER_00001 C11 O1 SING 26 M_BER_00001 C12 C15 SING 27 M_BER_00001 C13 C16 DOUB 28 M_BER_00001 C13 H131 SING 29 M_BER_00001 C14 O2 SING 30 M_BER_00001 O1 C17 SING 31 M_BER_00001 C15 C18 DOUB 32 M_BER_00001 C15 O3 SING 33 M_BER_00001 C16 C18 SING 34 M_BER_00001 C16 H161 SING 35 M_BER_00001 O2 C17 SING 36 M_BER_00001 C17 H171 SING 37 M_BER_00001 C17 H172 SING 38 M_BER_00001 C18 O4 SING 39 M_BER_00001 O3 C19 SING 40 M_BER_00001 O4 C20 SING 41 M_BER_00001 C19 H191 SING 42 M_BER_00001 C19 H192 SING 43 M_BER_00001 C19 H193 SING 44 M_BER_00001 C20 H201 SING 45 M_BER_00001 C20 H202 SING 46 M_BER_00001 C20 H203 SING 47 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BER_00001 SMILES 'COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5' M_BER_00001 SMILES_CANONICAL 'COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5' M_BER_00001 InChI ;InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 ; M_BER_00001 InChIKey YBHILYKTIRIUTE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BER_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BET_00001 # _pdbx_chem_comp_model.id M_BET_00001 _pdbx_chem_comp_model.comp_id BET # _pdbx_chem_comp_model_reference.model_id M_BET_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TULRIB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BET_00001 experiment_temperature 295.0 M_BET_00001 publication_doi 10.1524/zkri.1996.211.12.903 M_BET_00001 r_factor 2.46 M_BET_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BET_00001 N N 1 4.371 2.754 4.481 1 M_BET_00001 CA C 0 3.698 1.511 4.981 2 M_BET_00001 C C 0 2.441 1.117 4.253 3 M_BET_00001 O1 O 0 2.062 1.557 3.192 4 M_BET_00001 O2 O 0 1.801 0.230 4.972 5 M_BET_00001 C1 C 0 5.523 3.007 5.422 6 M_BET_00001 C2 C 0 3.453 3.926 4.523 7 M_BET_00001 C3 C 0 4.925 2.566 3.094 8 M_BET_00001 HA1 H 0 3.465 1.662 5.912 9 M_BET_00001 HA2 H 0 4.247 0.820 4.827 10 M_BET_00001 HO2 H 0 1.351 -0.237 4.540 11 M_BET_00001 H11 H 0 6.172 2.335 5.482 12 M_BET_00001 H12 H 0 5.976 3.841 5.143 13 M_BET_00001 H13 H 0 5.160 3.127 6.201 14 M_BET_00001 H21 H 0 3.076 4.042 5.362 15 M_BET_00001 H22 H 0 2.721 3.839 3.814 16 M_BET_00001 H23 H 0 3.914 4.714 4.421 17 M_BET_00001 H31 H 0 5.443 3.195 2.829 18 M_BET_00001 H32 H 0 5.487 1.913 3.063 19 M_BET_00001 H33 H 0 4.279 2.259 2.463 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BET_00001 N CA SING 1 M_BET_00001 N C1 SING 2 M_BET_00001 N C2 SING 3 M_BET_00001 N C3 SING 4 M_BET_00001 CA C SING 5 M_BET_00001 CA HA1 SING 6 M_BET_00001 CA HA2 SING 7 M_BET_00001 C O1 DOUB 8 M_BET_00001 C O2 SING 9 M_BET_00001 O2 HO2 SING 10 M_BET_00001 C1 H11 SING 11 M_BET_00001 C1 H12 SING 12 M_BET_00001 C1 H13 SING 13 M_BET_00001 C2 H21 SING 14 M_BET_00001 C2 H22 SING 15 M_BET_00001 C2 H23 SING 16 M_BET_00001 C3 H31 SING 17 M_BET_00001 C3 H32 SING 18 M_BET_00001 C3 H33 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BET_00001 SMILES 'C[N+](C)(C)CC(=O)O' M_BET_00001 SMILES_CANONICAL 'C[N+](C)(C)CC(=O)O' M_BET_00001 InChI 'InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1' M_BET_00001 InChIKey KWIUHFFTVRNATP-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_BET_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BEZ_00001 # _pdbx_chem_comp_model.id M_BEZ_00001 _pdbx_chem_comp_model.comp_id BEZ # _pdbx_chem_comp_model_reference.model_id M_BEZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AFEREK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BEZ_00001 experiment_temperature 293.0 M_BEZ_00001 publication_doi 10.1039/C3SC51419F M_BEZ_00001 r_factor 1.6 M_BEZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BEZ_00001 C C 0 0.522 5.048 9.458 1 M_BEZ_00001 O1 O 0 -0.435 4.848 10.204 2 M_BEZ_00001 O2 O 0 0.525 4.303 8.297 3 M_BEZ_00001 C1 C 0 1.643 5.940 9.633 4 M_BEZ_00001 C2 C 0 1.765 6.728 10.798 5 M_BEZ_00001 C3 C 0 2.838 7.586 10.938 6 M_BEZ_00001 C4 C 0 3.830 7.637 9.941 7 M_BEZ_00001 C5 C 0 3.717 6.834 8.776 8 M_BEZ_00001 C6 C 0 2.645 5.970 8.634 9 M_BEZ_00001 HO2 H 0 -0.266 3.740 8.281 10 M_BEZ_00001 H2 H 0 1.085 6.672 11.491 11 M_BEZ_00001 H3 H 0 2.935 8.112 11.757 12 M_BEZ_00001 H4 H 0 4.592 8.228 10.048 13 M_BEZ_00001 H5 H 0 4.394 6.881 8.078 14 M_BEZ_00001 H6 H 0 2.532 5.433 7.812 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BEZ_00001 C O1 DOUB 1 M_BEZ_00001 C O2 SING 2 M_BEZ_00001 C C1 SING 3 M_BEZ_00001 O2 HO2 SING 4 M_BEZ_00001 C1 C2 DOUB 5 M_BEZ_00001 C1 C6 SING 6 M_BEZ_00001 C2 C3 SING 7 M_BEZ_00001 C2 H2 SING 8 M_BEZ_00001 C3 C4 DOUB 9 M_BEZ_00001 C3 H3 SING 10 M_BEZ_00001 C4 C5 SING 11 M_BEZ_00001 C4 H4 SING 12 M_BEZ_00001 C5 C6 DOUB 13 M_BEZ_00001 C5 H5 SING 14 M_BEZ_00001 C6 H6 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BEZ_00001 SMILES 'c1ccc(cc1)C(=O)O' M_BEZ_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)O' M_BEZ_00001 InChI 'InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)' M_BEZ_00001 InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BEZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BFI_00001 # _pdbx_chem_comp_model.id M_BFI_00001 _pdbx_chem_comp_model.comp_id BFI # _pdbx_chem_comp_model_reference.model_id M_BFI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HEMVIE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BFI_00001 experiment_temperature 295.0 M_BFI_00001 publication_doi 10.1021/jm00039a017 M_BFI_00001 r_factor 3.85 M_BFI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BFI_00001 C2 C 0 5.328 -1.435 6.714 1 M_BFI_00001 C3 C 0 4.736 -0.086 4.365 2 M_BFI_00001 C4 C 0 4.156 -1.737 6.028 3 M_BFI_00001 C5 C 0 6.164 -0.486 6.195 4 M_BFI_00001 C6 C 0 5.900 0.222 5.037 5 M_BFI_00001 C7 C 0 3.867 -1.065 4.824 6 M_BFI_00001 C8 C 0 3.247 -2.831 6.521 7 M_BFI_00001 F9 F 0 7.323 -0.236 6.848 8 M_BFI_00001 C11 C 0 2.712 -1.427 4.008 9 M_BFI_00001 O13 O 0 1.110 -3.787 6.141 10 M_BFI_00001 N14 N 0 3.931 -4.821 7.587 11 M_BFI_00001 O15 O 0 3.189 -4.469 9.722 12 M_BFI_00001 O16 O 0 2.465 -0.899 2.939 13 M_BFI_00001 N17 N 0 1.856 -2.436 4.477 14 M_BFI_00001 C18 C 0 2.917 -2.766 8.033 15 M_BFI_00001 C21 C 0 3.334 -4.084 8.587 16 M_BFI_00001 C22 C 0 1.965 -3.041 5.722 17 M_BFI_00001 C23 C 0 0.766 -2.862 3.591 18 M_BFI_00001 C25 C 0 1.238 -3.837 2.534 19 M_BFI_00001 C27 C 0 1.992 -5.616 0.522 20 M_BFI_00001 C28 C 0 2.506 -4.433 2.519 21 M_BFI_00001 C29 C 0 0.402 -4.198 1.508 22 M_BFI_00001 C30 C 0 0.721 -5.065 0.494 23 M_BFI_00001 C31 C 0 2.879 -5.311 1.514 24 M_BFI_00001 F33 F 0 -0.844 -3.655 1.522 25 M_BFI_00001 BR36 BR 0 2.532 -6.782 -0.874 26 M_BFI_00001 O37 O 0 4.419 -4.627 5.351 27 M_BFI_00001 C39 C 0 3.960 -4.200 6.381 28 M_BFI_00001 H2 H 0 5.537 -1.885 7.536 29 M_BFI_00001 H3 H 0 4.519 0.393 3.560 30 M_BFI_00001 H6 H 0 6.504 0.896 4.715 31 M_BFI_00001 H14 H 0 4.019 -5.736 7.785 32 M_BFI_00001 H181 H 0 3.270 -1.989 8.463 33 M_BFI_00001 H182 H 0 1.906 -2.552 8.248 34 M_BFI_00001 H231 H 0 0.083 -3.283 4.116 35 M_BFI_00001 H232 H 0 0.404 -2.087 3.157 36 M_BFI_00001 H28 H 0 3.123 -4.229 3.224 37 M_BFI_00001 H30 H 0 0.109 -5.261 -0.219 38 M_BFI_00001 H31 H 0 3.764 -5.682 1.483 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BFI_00001 C2 C4 DOUB 1 M_BFI_00001 C2 C5 SING 2 M_BFI_00001 C2 H2 SING 3 M_BFI_00001 C3 C6 SING 4 M_BFI_00001 C3 C7 DOUB 5 M_BFI_00001 C3 H3 SING 6 M_BFI_00001 C4 C7 SING 7 M_BFI_00001 C4 C8 SING 8 M_BFI_00001 C5 C6 DOUB 9 M_BFI_00001 C5 F9 SING 10 M_BFI_00001 C6 H6 SING 11 M_BFI_00001 C7 C11 SING 12 M_BFI_00001 C8 C18 SING 13 M_BFI_00001 C8 C22 SING 14 M_BFI_00001 C8 C39 SING 15 M_BFI_00001 C11 O16 DOUB 16 M_BFI_00001 C11 N17 SING 17 M_BFI_00001 O13 C22 DOUB 18 M_BFI_00001 N14 C21 SING 19 M_BFI_00001 N14 C39 SING 20 M_BFI_00001 N14 H14 SING 21 M_BFI_00001 O15 C21 DOUB 22 M_BFI_00001 N17 C22 SING 23 M_BFI_00001 N17 C23 SING 24 M_BFI_00001 C18 C21 SING 25 M_BFI_00001 C18 H181 SING 26 M_BFI_00001 C18 H182 SING 27 M_BFI_00001 C23 C25 SING 28 M_BFI_00001 C23 H231 SING 29 M_BFI_00001 C23 H232 SING 30 M_BFI_00001 C25 C28 DOUB 31 M_BFI_00001 C25 C29 SING 32 M_BFI_00001 C27 C30 SING 33 M_BFI_00001 C27 C31 DOUB 34 M_BFI_00001 C27 BR36 SING 35 M_BFI_00001 C28 C31 SING 36 M_BFI_00001 C28 H28 SING 37 M_BFI_00001 C29 C30 DOUB 38 M_BFI_00001 C29 F33 SING 39 M_BFI_00001 C30 H30 SING 40 M_BFI_00001 C31 H31 SING 41 M_BFI_00001 O37 C39 DOUB 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BFI_00001 SMILES 'c1cc2c(cc1F)C3(CC(=O)NC3=O)C(=O)N(C2=O)Cc4ccc(cc4F)Br' M_BFI_00001 SMILES_CANONICAL 'c1cc2c(cc1F)[C@@]3(CC(=O)NC3=O)C(=O)N(C2=O)Cc4ccc(cc4F)Br' M_BFI_00001 InChI ;InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1 ; M_BFI_00001 InChIKey BMHZAHGTGIZZCT-LJQANCHMSA-N # _pdbx_chem_comp_model_audit.model_id M_BFI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BFM_00001 # _pdbx_chem_comp_model.id M_BFM_00001 _pdbx_chem_comp_model.comp_id BFM # _pdbx_chem_comp_model_reference.model_id M_BFM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEWZOF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BFM_00001 experiment_temperature 200.0 M_BFM_00001 publication_doi 10.1107/S1600536813003103 M_BFM_00001 r_factor 2.92 M_BFM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BFM_00001 O01 O 0 5.659 0.473 1.495 1 M_BFM_00001 C02 C 0 4.589 -0.140 2.130 2 M_BFM_00001 C03 C 0 3.254 0.403 1.565 3 M_BFM_00001 O04 O 0 2.229 -0.066 2.209 4 M_BFM_00001 O05 O 0 3.271 1.157 0.638 5 M_BFM_00001 C06 C 0 4.709 0.197 3.631 6 M_BFM_00001 F07 F 0 4.368 1.459 3.813 7 M_BFM_00001 F08 F 0 5.959 0.043 4.043 8 M_BFM_00001 F09 F 0 3.939 -0.545 4.392 9 M_BFM_00001 C10 C 0 4.696 -1.658 1.867 10 M_BFM_00001 F11 F 0 4.564 -1.861 0.556 11 M_BFM_00001 F12 F 0 3.772 -2.363 2.474 12 M_BFM_00001 F13 F 0 5.883 -2.119 2.220 13 M_BFM_00001 H1 H 0 5.376 0.937 0.856 14 M_BFM_00001 H2 H 0 1.523 0.243 1.875 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BFM_00001 O01 C02 SING 1 M_BFM_00001 F08 C06 SING 2 M_BFM_00001 F09 C06 SING 3 M_BFM_00001 C06 C02 SING 4 M_BFM_00001 C06 F07 SING 5 M_BFM_00001 C02 C03 SING 6 M_BFM_00001 C02 C10 SING 7 M_BFM_00001 O05 C03 DOUB 8 M_BFM_00001 F11 C10 SING 9 M_BFM_00001 C03 O04 SING 10 M_BFM_00001 C10 F12 SING 11 M_BFM_00001 C10 F13 SING 12 M_BFM_00001 O01 H1 SING 13 M_BFM_00001 O04 H2 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BFM_00001 SMILES 'C(=O)(C(C(F)(F)F)(C(F)(F)F)O)O' M_BFM_00001 SMILES_CANONICAL 'C(=O)(C(C(F)(F)F)(C(F)(F)F)O)O' M_BFM_00001 InChI 'InChI=1S/C4H2F6O3/c5-3(6,7)2(13,1(11)12)4(8,9)10/h13H,(H,11,12)' M_BFM_00001 InChIKey CMQUGOHGJUTDGZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BFM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BG2_00001 # _pdbx_chem_comp_model.id M_BG2_00001 _pdbx_chem_comp_model.comp_id BG2 # _pdbx_chem_comp_model_reference.model_id M_BG2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XUXYEV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BG2_00001 experiment_temperature 296.0 M_BG2_00001 publication_doi 10.1007/s11224-009-9570-5 M_BG2_00001 r_factor 3.16 M_BG2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BG2_00001 BR BR 0 1.782 2.190 0.884 1 M_BG2_00001 N1 N 0 6.727 -1.565 1.087 2 M_BG2_00001 C2 C 0 7.010 -0.870 2.226 3 M_BG2_00001 N2 N 0 8.145 -1.202 2.854 4 M_BG2_00001 N3 N 0 6.218 0.063 2.727 5 M_BG2_00001 C4 C 0 5.126 0.277 1.944 6 M_BG2_00001 C5 C 0 4.797 -0.322 0.742 7 M_BG2_00001 C6 C 0 5.614 -1.379 0.274 8 M_BG2_00001 O6 O 0 5.438 -2.105 -0.712 9 M_BG2_00001 N7 N 0 3.624 0.199 0.217 10 M_BG2_00001 C8 C 0 3.271 1.074 1.093 11 M_BG2_00001 N9 N 0 4.107 1.191 2.190 12 M_BG2_00001 "C1'" C 0 3.914 1.977 3.384 13 M_BG2_00001 "C2'" C 0 3.894 1.187 4.687 14 M_BG2_00001 "O2'" O 0 2.685 0.507 4.904 15 M_BG2_00001 "C3'" C 0 4.194 2.310 5.674 16 M_BG2_00001 "O3'" O 0 2.984 3.013 5.901 17 M_BG2_00001 "C4'" C 0 5.169 3.195 4.916 18 M_BG2_00001 "O4'" O 0 4.988 2.895 3.502 19 M_BG2_00001 "C5'" C 0 6.631 2.961 5.220 20 M_BG2_00001 "O5'" O 0 6.957 1.577 5.087 21 M_BG2_00001 HN1 H 0 7.286 -2.174 0.852 22 M_BG2_00001 HN2 H 0 8.657 -1.809 2.525 23 M_BG2_00001 HN2A H 0 8.362 -0.808 3.587 24 M_BG2_00001 "H1'" H 0 3.075 2.476 3.302 25 M_BG2_00001 "H2'" H 0 4.633 0.544 4.690 26 M_BG2_00001 "HO2'" H 0 2.095 1.049 5.078 27 M_BG2_00001 "H3'" H 0 4.581 1.970 6.507 28 M_BG2_00001 "HO3'" H 0 2.785 2.965 6.695 29 M_BG2_00001 "H4'" H 0 4.950 4.137 5.080 30 M_BG2_00001 "H5'" H 0 7.176 3.483 4.611 31 M_BG2_00001 "H5'A" H 0 6.824 3.253 6.126 32 M_BG2_00001 "HO5'" H 0 6.758 1.236 4.297 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BG2_00001 BR C8 SING 1 M_BG2_00001 N1 C2 SING 2 M_BG2_00001 N1 C6 SING 3 M_BG2_00001 C2 N2 SING 4 M_BG2_00001 C2 N3 DOUB 5 M_BG2_00001 N3 C4 SING 6 M_BG2_00001 C4 C5 DOUB 7 M_BG2_00001 C4 N9 SING 8 M_BG2_00001 C5 C6 SING 9 M_BG2_00001 C5 N7 SING 10 M_BG2_00001 C6 O6 DOUB 11 M_BG2_00001 N7 C8 DOUB 12 M_BG2_00001 C8 N9 SING 13 M_BG2_00001 N9 "C1'" SING 14 M_BG2_00001 "C1'" "C2'" SING 15 M_BG2_00001 "C1'" "O4'" SING 16 M_BG2_00001 "C2'" "O2'" SING 17 M_BG2_00001 "C2'" "C3'" SING 18 M_BG2_00001 "C3'" "O3'" SING 19 M_BG2_00001 "C3'" "C4'" SING 20 M_BG2_00001 "C4'" "O4'" SING 21 M_BG2_00001 "C4'" "C5'" SING 22 M_BG2_00001 "C5'" "O5'" SING 23 M_BG2_00001 N1 HN1 SING 24 M_BG2_00001 N2 HN2 SING 25 M_BG2_00001 N2 HN2A SING 26 M_BG2_00001 "C1'" "H1'" SING 27 M_BG2_00001 "C2'" "H2'" SING 28 M_BG2_00001 "O2'" "HO2'" SING 29 M_BG2_00001 "C3'" "H3'" SING 30 M_BG2_00001 "O3'" "HO3'" SING 31 M_BG2_00001 "C4'" "H4'" SING 32 M_BG2_00001 "C5'" "H5'" SING 33 M_BG2_00001 "C5'" "H5'A" SING 34 M_BG2_00001 "O5'" "HO5'" SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BG2_00001 SMILES 'C(C1C(C(C(O1)n2c3c(c(=O)[nH]c(n3)N)nc2Br)O)O)O' M_BG2_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(=O)[nH]c(n3)N)nc2Br)O)O)O' M_BG2_00001 InChI ;InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1 ; M_BG2_00001 InChIKey ASUCSHXLTWZYBA-UMMCILCDSA-N # _pdbx_chem_comp_model_audit.model_id M_BG2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BGC_00001 # _pdbx_chem_comp_model.id M_BGC_00001 _pdbx_chem_comp_model.comp_id BGC # _pdbx_chem_comp_model_reference.model_id M_BGC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GLUCSE02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BGC_00001 experiment_temperature 95.0 M_BGC_00001 publication_doi 10.1107/S0108768194011262 M_BGC_00001 r_factor 4.76 M_BGC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BGC_00001 C2 C 0 0.694 -0.691 5.458 1 M_BGC_00001 C3 C 0 1.792 -0.055 6.284 2 M_BGC_00001 C4 C 0 2.910 0.444 5.365 3 M_BGC_00001 C5 C 0 2.320 1.331 4.283 4 M_BGC_00001 C6 C 0 3.322 1.889 3.297 5 M_BGC_00001 C1 C 0 0.242 0.175 4.304 6 M_BGC_00001 O1 O 0 -0.572 -0.603 3.483 7 M_BGC_00001 O2 O 0 -0.439 -0.955 6.287 8 M_BGC_00001 O3 O 0 2.323 -1.030 7.179 9 M_BGC_00001 O4 O 0 3.884 1.178 6.097 10 M_BGC_00001 O5 O 0 1.380 0.552 3.523 11 M_BGC_00001 O6 O 0 4.010 0.848 2.610 12 M_BGC_00001 H2 H 0 1.047 -1.440 5.143 13 M_BGC_00001 H3 H 0 1.355 0.767 6.793 14 M_BGC_00001 H4 H 0 3.322 -0.327 5.129 15 M_BGC_00001 H5 H 0 1.854 2.018 4.778 16 M_BGC_00001 H6C1 H 0 2.782 2.427 2.712 17 M_BGC_00001 H6C2 H 0 4.023 2.400 3.770 18 M_BGC_00001 H1 H 0 -0.263 1.048 4.698 19 M_BGC_00001 HA H 0 -1.094 -0.008 3.102 20 M_BGC_00001 HB H 0 -0.615 -1.549 6.146 21 M_BGC_00001 HC H 0 2.191 -0.860 7.666 22 M_BGC_00001 HD H 0 4.233 0.695 6.483 23 M_BGC_00001 H6 H 0 3.876 0.775 1.876 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BGC_00001 C2 C3 SING 1 M_BGC_00001 C2 C1 SING 2 M_BGC_00001 C2 O2 SING 3 M_BGC_00001 C2 H2 SING 4 M_BGC_00001 C3 C4 SING 5 M_BGC_00001 C3 O3 SING 6 M_BGC_00001 C3 H3 SING 7 M_BGC_00001 C4 C5 SING 8 M_BGC_00001 C4 O4 SING 9 M_BGC_00001 C4 H4 SING 10 M_BGC_00001 C5 C6 SING 11 M_BGC_00001 C5 O5 SING 12 M_BGC_00001 C5 H5 SING 13 M_BGC_00001 C6 O6 SING 14 M_BGC_00001 C6 H6C1 SING 15 M_BGC_00001 C6 H6C2 SING 16 M_BGC_00001 C1 O1 SING 17 M_BGC_00001 C1 O5 SING 18 M_BGC_00001 C1 H1 SING 19 M_BGC_00001 O1 HA SING 20 M_BGC_00001 O2 HB SING 21 M_BGC_00001 O3 HC SING 22 M_BGC_00001 O4 HD SING 23 M_BGC_00001 O6 H6 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BGC_00001 SMILES 'C(C1C(C(C(C(O1)O)O)O)O)O' M_BGC_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O' M_BGC_00001 InChI 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1' M_BGC_00001 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N # _pdbx_chem_comp_model_audit.model_id M_BGC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BGV_00001 # _pdbx_chem_comp_model.id M_BGV_00001 _pdbx_chem_comp_model.comp_id BGV # _pdbx_chem_comp_model_reference.model_id M_BGV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QEVKUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BGV_00001 experiment_temperature 295.0 M_BGV_00001 publication_doi None M_BGV_00001 r_factor 2.5 M_BGV_00001 all_atoms_have_sites Y M_BGV_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BGV_00001 CAA C 0 4.240 -0.268 4.474 1 M_BGV_00001 CAB C 0 7.390 2.574 2.206 2 M_BGV_00001 CAC C 0 2.391 -0.226 -2.414 3 M_BGV_00001 CAD C 0 5.561 -2.271 -0.170 4 M_BGV_00001 OAE O 0 7.279 0.409 3.229 5 M_BGV_00001 OAF O 0 7.869 -0.333 0.105 6 M_BGV_00001 OAG O 0 1.481 -1.304 4.470 7 M_BGV_00001 CAH C 0 6.600 0.290 -1.838 8 M_BGV_00001 CAI C 0 5.296 0.374 -2.073 9 M_BGV_00001 CAJ C 0 2.201 -0.862 -0.024 10 M_BGV_00001 OAK O 0 5.783 0.977 1.650 11 M_BGV_00001 OAL O 0 1.725 -1.426 2.266 12 M_BGV_00001 CAM C 0 6.853 1.204 2.438 13 M_BGV_00001 CAN C 0 3.516 -0.511 3.405 14 M_BGV_00001 CAO C 0 6.812 -0.240 -0.488 15 M_BGV_00001 CAP C 0 2.159 -1.095 3.498 16 M_BGV_00001 CAQ C 0 3.144 -0.829 -1.231 17 M_BGV_00001 CAR C 0 2.820 -1.300 1.291 18 M_BGV_00001 CAS C 0 4.433 -0.047 -0.908 19 M_BGV_00001 CAT C 0 5.257 -0.379 1.506 20 M_BGV_00001 CAU C 0 3.792 -0.303 1.943 21 M_BGV_00001 CAV C 0 5.457 -0.739 0.034 22 M_BGV_00001 HAB H 0 7.865 2.858 2.945 23 M_BGV_00001 HABA H 0 7.959 2.547 1.464 24 M_BGV_00001 HABB H 0 6.694 3.157 2.028 25 M_BGV_00001 HAC H 0 2.237 0.710 -2.301 26 M_BGV_00001 HACA H 0 1.553 -0.656 -2.534 27 M_BGV_00001 HACB H 0 2.908 -0.350 -3.234 28 M_BGV_00001 HAD H 0 4.763 -2.779 0.105 29 M_BGV_00001 HADA H 0 6.298 -2.629 0.362 30 M_BGV_00001 HADB H 0 5.736 -2.491 -1.126 31 M_BGV_00001 HAH H 0 7.307 0.516 -2.438 32 M_BGV_00001 HAI H 0 4.870 0.766 -2.848 33 M_BGV_00001 HAJ H 0 1.467 -1.466 -0.249 34 M_BGV_00001 HAJA H 0 1.821 0.060 0.121 35 M_BGV_00001 HAQ H 0 3.416 -1.762 -1.497 36 M_BGV_00001 HAR H 0 3.190 -2.234 1.223 37 M_BGV_00001 HAS H 0 4.129 0.802 -0.475 38 M_BGV_00001 HAT H 0 5.746 -0.967 2.068 39 M_BGV_00001 HAU H 0 3.480 0.563 1.706 40 M_BGV_00001 HAA H 0 3.779 -0.381 5.343 41 M_BGV_00001 HAAA H 0 5.246 0.021 4.393 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BGV_00001 CAA CAN DOUB 1 M_BGV_00001 CAB CAM SING 2 M_BGV_00001 CAC CAQ SING 3 M_BGV_00001 CAD CAV SING 4 M_BGV_00001 OAE CAM DOUB 5 M_BGV_00001 OAF CAO DOUB 6 M_BGV_00001 OAG CAP DOUB 7 M_BGV_00001 CAH CAI DOUB 8 M_BGV_00001 CAH CAO SING 9 M_BGV_00001 CAI CAS SING 10 M_BGV_00001 CAJ CAQ SING 11 M_BGV_00001 CAJ CAR SING 12 M_BGV_00001 OAK CAM SING 13 M_BGV_00001 OAK CAT SING 14 M_BGV_00001 OAL CAP SING 15 M_BGV_00001 OAL CAR SING 16 M_BGV_00001 CAN CAP SING 17 M_BGV_00001 CAN CAU SING 18 M_BGV_00001 CAO CAV SING 19 M_BGV_00001 CAQ CAS SING 20 M_BGV_00001 CAR CAU SING 21 M_BGV_00001 CAS CAV SING 22 M_BGV_00001 CAT CAU SING 23 M_BGV_00001 CAT CAV SING 24 M_BGV_00001 CAA HAA SING 25 M_BGV_00001 CAA HAAA SING 26 M_BGV_00001 CAB HAB SING 27 M_BGV_00001 CAB HABA SING 28 M_BGV_00001 CAB HABB SING 29 M_BGV_00001 CAC HAC SING 30 M_BGV_00001 CAC HACA SING 31 M_BGV_00001 CAC HACB SING 32 M_BGV_00001 CAD HAD SING 33 M_BGV_00001 CAD HADA SING 34 M_BGV_00001 CAD HADB SING 35 M_BGV_00001 CAH HAH SING 36 M_BGV_00001 CAI HAI SING 37 M_BGV_00001 CAJ HAJ SING 38 M_BGV_00001 CAJ HAJA SING 39 M_BGV_00001 CAQ HAQ SING 40 M_BGV_00001 CAR HAR SING 41 M_BGV_00001 CAS HAS SING 42 M_BGV_00001 CAT HAT SING 43 M_BGV_00001 CAU HAU SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BGV_00001 SMILES 'CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2' M_BGV_00001 SMILES_CANONICAL 'C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2' M_BGV_00001 InChI ;InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1 ; M_BGV_00001 InChIKey DCNRYQODUSSOKC-MMLVVLEOSA-N # _pdbx_chem_comp_model_audit.model_id M_BGV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BHA_00001 # _pdbx_chem_comp_model.id M_BHA_00001 _pdbx_chem_comp_model.comp_id BHA # _pdbx_chem_comp_model_reference.model_id M_BHA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code URUDER # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BHA_00001 experiment_temperature 100.0 M_BHA_00001 publication_doi 10.1039/c0ce00842g M_BHA_00001 r_factor 3.58 M_BHA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BHA_00001 "C1'" C 0 6.046 9.189 4.065 1 M_BHA_00001 "O1'" O 0 6.908 8.351 3.694 2 M_BHA_00001 "O2'" O 0 4.819 8.859 4.324 3 M_BHA_00001 C1 C 0 6.387 10.613 4.201 4 M_BHA_00001 C2 C 0 7.700 11.066 3.945 5 M_BHA_00001 C3 C 0 7.997 12.420 3.945 6 M_BHA_00001 C4 C 0 6.998 13.374 4.215 7 M_BHA_00001 C5 C 0 5.701 12.925 4.548 8 M_BHA_00001 C6 C 0 5.422 11.574 4.537 9 M_BHA_00001 O2 O 0 8.701 10.173 3.681 10 M_BHA_00001 N4 N 0 7.268 14.716 4.200 11 M_BHA_00001 "HO2'" H 0 4.629 7.626 4.342 12 M_BHA_00001 H3 H 0 8.842 12.740 3.728 13 M_BHA_00001 H5 H 0 4.990 13.585 4.689 14 M_BHA_00001 H6 H 0 4.472 11.175 4.733 15 M_BHA_00001 HO2 H 0 8.176 9.327 3.685 16 M_BHA_00001 HN41 H 0 6.538 15.271 4.241 17 M_BHA_00001 HN42 H 0 7.981 14.989 3.880 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BHA_00001 "C1'" "O1'" DOUB 1 M_BHA_00001 "C1'" "O2'" SING 2 M_BHA_00001 "C1'" C1 SING 3 M_BHA_00001 "O2'" "HO2'" SING 4 M_BHA_00001 C1 C2 SING 5 M_BHA_00001 C1 C6 DOUB 6 M_BHA_00001 C2 C3 DOUB 7 M_BHA_00001 C2 O2 SING 8 M_BHA_00001 C3 C4 SING 9 M_BHA_00001 C3 H3 SING 10 M_BHA_00001 C4 C5 DOUB 11 M_BHA_00001 C4 N4 SING 12 M_BHA_00001 C5 C6 SING 13 M_BHA_00001 C5 H5 SING 14 M_BHA_00001 C6 H6 SING 15 M_BHA_00001 O2 HO2 SING 16 M_BHA_00001 N4 HN41 SING 17 M_BHA_00001 N4 HN42 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BHA_00001 SMILES 'c1cc(c(cc1N)O)C(=O)O' M_BHA_00001 SMILES_CANONICAL 'c1cc(c(cc1N)O)C(=O)O' M_BHA_00001 InChI 'InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)' M_BHA_00001 InChIKey WUBBRNOQWQTFEX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BHA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BHC_00001 # _pdbx_chem_comp_model.id M_BHC_00001 _pdbx_chem_comp_model.comp_id BHC # _pdbx_chem_comp_model_reference.model_id M_BHC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KADXEU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BHC_00001 experiment_temperature 110.0 M_BHC_00001 publication_doi None M_BHC_00001 r_factor 5.98 M_BHC_00001 all_atoms_have_sites Y M_BHC_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BHC_00001 C1 C 0 11.281 7.084 7.235 1 M_BHC_00001 CO1 C 0 10.468 8.338 6.982 2 M_BHC_00001 O11 O 0 10.714 9.015 5.983 3 M_BHC_00001 O12 O 0 9.568 8.579 7.857 4 M_BHC_00001 C2 C 0 11.406 6.112 6.236 5 M_BHC_00001 CO2 C 0 10.678 6.317 4.929 6 M_BHC_00001 O21 O 0 9.481 6.429 4.901 7 M_BHC_00001 O22 O 0 11.472 6.346 3.884 8 M_BHC_00001 C3 C 0 12.173 4.974 6.480 9 M_BHC_00001 CO3 C 0 12.425 3.992 5.361 10 M_BHC_00001 O31 O 0 11.530 3.478 4.715 11 M_BHC_00001 O32 O 0 13.690 3.795 5.177 12 M_BHC_00001 C4 C 0 12.758 4.769 7.738 13 M_BHC_00001 CO4 C 0 13.483 3.493 8.010 14 M_BHC_00001 O41 O 0 13.006 2.418 7.731 15 M_BHC_00001 O42 O 0 14.642 3.648 8.590 16 M_BHC_00001 C5 C 0 12.628 5.746 8.737 17 M_BHC_00001 CO5 C 0 13.292 5.571 10.083 18 M_BHC_00001 O51 O 0 12.878 4.667 10.838 19 M_BHC_00001 O52 O 0 14.237 6.375 10.325 20 M_BHC_00001 C6 C 0 11.896 6.919 8.469 21 M_BHC_00001 CO6 C 0 11.845 7.996 9.520 22 M_BHC_00001 O61 O 0 11.462 7.731 10.655 23 M_BHC_00001 O62 O 0 12.224 9.147 9.118 24 M_BHC_00001 H12 H 0 9.304 9.372 7.774 25 M_BHC_00001 H22 H 0 11.042 6.617 3.214 26 M_BHC_00001 H32 H 0 13.799 3.181 4.614 27 M_BHC_00001 H42 H 0 14.996 2.896 8.712 28 M_BHC_00001 H52 H 0 14.669 6.107 10.994 29 M_BHC_00001 H62 H 0 12.205 9.688 9.759 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BHC_00001 C1 CO1 SING 1 M_BHC_00001 C1 C2 DOUB 2 M_BHC_00001 C1 C6 SING 3 M_BHC_00001 CO1 O11 DOUB 4 M_BHC_00001 CO1 O12 SING 5 M_BHC_00001 O12 H12 SING 6 M_BHC_00001 C2 CO2 SING 7 M_BHC_00001 C2 C3 SING 8 M_BHC_00001 CO2 O21 DOUB 9 M_BHC_00001 CO2 O22 SING 10 M_BHC_00001 O22 H22 SING 11 M_BHC_00001 C3 CO3 SING 12 M_BHC_00001 C3 C4 DOUB 13 M_BHC_00001 CO3 O31 DOUB 14 M_BHC_00001 CO3 O32 SING 15 M_BHC_00001 O32 H32 SING 16 M_BHC_00001 C4 CO4 SING 17 M_BHC_00001 C4 C5 SING 18 M_BHC_00001 CO4 O41 DOUB 19 M_BHC_00001 CO4 O42 SING 20 M_BHC_00001 O42 H42 SING 21 M_BHC_00001 C5 CO5 SING 22 M_BHC_00001 C5 C6 DOUB 23 M_BHC_00001 CO5 O51 DOUB 24 M_BHC_00001 CO5 O52 SING 25 M_BHC_00001 O52 H52 SING 26 M_BHC_00001 C6 CO6 SING 27 M_BHC_00001 CO6 O61 DOUB 28 M_BHC_00001 CO6 O62 SING 29 M_BHC_00001 O62 H62 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BHC_00001 SMILES 'c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O' M_BHC_00001 SMILES_CANONICAL 'c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O' M_BHC_00001 InChI ;InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24) ; M_BHC_00001 InChIKey YDSWCNNOKPMOTP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BHC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BHF_00001 # _pdbx_chem_comp_model.id M_BHF_00001 _pdbx_chem_comp_model.comp_id BHF # _pdbx_chem_comp_model_reference.model_id M_BHF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NAPFLV02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BHF_00001 experiment_temperature 295.0 M_BHF_00001 publication_doi 10.1107/S0108270195000680 M_BHF_00001 r_factor 3.99 M_BHF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BHF_00001 C8 C 0 1.894 0.367 15.839 1 M_BHF_00001 C9 C 0 2.957 0.134 14.895 2 M_BHF_00001 O2 O 0 4.053 -0.338 15.214 3 M_BHF_00001 C10 C 0 2.631 0.505 13.520 4 M_BHF_00001 C11 C 0 3.531 0.270 12.454 5 M_BHF_00001 C12 C 0 3.224 0.627 11.191 6 M_BHF_00001 C13 C 0 1.986 1.252 10.890 7 M_BHF_00001 C14 C 0 1.641 1.653 9.578 8 M_BHF_00001 C15 C 0 0.433 2.224 9.310 9 M_BHF_00001 C16 C 0 -0.492 2.431 10.328 10 M_BHF_00001 C17 C 0 -0.201 2.065 11.615 11 M_BHF_00001 C18 C 0 1.040 1.478 11.922 12 M_BHF_00001 C19 C 0 1.413 1.079 13.234 13 M_BHF_00001 O1 O 0 0.460 1.285 14.198 14 M_BHF_00001 C7 C 0 0.715 0.890 15.481 15 M_BHF_00001 C1 C 0 -0.449 1.109 16.357 16 M_BHF_00001 C2 C 0 -0.602 0.361 17.523 17 M_BHF_00001 C3 C 0 -1.692 0.559 18.344 18 M_BHF_00001 C4 C 0 -2.632 1.510 18.032 19 M_BHF_00001 C5 C 0 -2.498 2.264 16.884 20 M_BHF_00001 C6 C 0 -1.418 2.050 16.036 21 M_BHF_00001 H8 H 0 1.992 0.128 16.774 22 M_BHF_00001 H11 H 0 4.373 -0.206 12.670 23 M_BHF_00001 H12 H 0 3.876 0.444 10.432 24 M_BHF_00001 H14 H 0 2.269 1.485 8.850 25 M_BHF_00001 H15 H 0 0.195 2.518 8.379 26 M_BHF_00001 H16 H 0 -1.362 2.855 10.142 27 M_BHF_00001 H17 H 0 -0.830 2.209 12.302 28 M_BHF_00001 H2 H 0 0.071 -0.369 17.747 29 M_BHF_00001 H3 H 0 -1.760 0.028 19.150 30 M_BHF_00001 H4 H 0 -3.338 1.694 18.610 31 M_BHF_00001 H5 H 0 -3.142 2.961 16.608 32 M_BHF_00001 H6 H 0 -1.334 2.570 15.205 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BHF_00001 C8 C9 SING 1 M_BHF_00001 C8 C7 DOUB 2 M_BHF_00001 C8 H8 SING 3 M_BHF_00001 C9 O2 DOUB 4 M_BHF_00001 C9 C10 SING 5 M_BHF_00001 C10 C11 SING 6 M_BHF_00001 C10 C19 DOUB 7 M_BHF_00001 C11 C12 DOUB 8 M_BHF_00001 C11 H11 SING 9 M_BHF_00001 C12 C13 SING 10 M_BHF_00001 C12 H12 SING 11 M_BHF_00001 C13 C14 DOUB 12 M_BHF_00001 C13 C18 SING 13 M_BHF_00001 C14 C15 SING 14 M_BHF_00001 C14 H14 SING 15 M_BHF_00001 C15 C16 DOUB 16 M_BHF_00001 C15 H15 SING 17 M_BHF_00001 C16 C17 SING 18 M_BHF_00001 C16 H16 SING 19 M_BHF_00001 C17 C18 DOUB 20 M_BHF_00001 C17 H17 SING 21 M_BHF_00001 C18 C19 SING 22 M_BHF_00001 C19 O1 SING 23 M_BHF_00001 O1 C7 SING 24 M_BHF_00001 C7 C1 SING 25 M_BHF_00001 C1 C2 DOUB 26 M_BHF_00001 C1 C6 SING 27 M_BHF_00001 C2 C3 SING 28 M_BHF_00001 C2 H2 SING 29 M_BHF_00001 C3 C4 DOUB 30 M_BHF_00001 C3 H3 SING 31 M_BHF_00001 C4 C5 SING 32 M_BHF_00001 C4 H4 SING 33 M_BHF_00001 C5 C6 DOUB 34 M_BHF_00001 C5 H5 SING 35 M_BHF_00001 C6 H6 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BHF_00001 SMILES 'c1ccc(cc1)c2cc(=O)c3ccc4ccccc4c3o2' M_BHF_00001 SMILES_CANONICAL 'c1ccc(cc1)c2cc(=O)c3ccc4ccccc4c3o2' M_BHF_00001 InChI ;InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H ; M_BHF_00001 InChIKey VFMMPHCGEFXGIP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BHF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BHO_00001 # _pdbx_chem_comp_model.id M_BHO_00001 _pdbx_chem_comp_model.comp_id BHO # _pdbx_chem_comp_model_reference.model_id M_BHO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BZHXZN01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BHO_00001 experiment_temperature 295.0 M_BHO_00001 publication_doi None M_BHO_00001 r_factor 5.0 M_BHO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BHO_00001 C1 C 0 4.163 8.511 2.322 1 M_BHO_00001 C2 C 0 4.715 7.450 3.012 2 M_BHO_00001 C3 C 0 6.040 7.481 3.404 3 M_BHO_00001 C4 C 0 6.828 8.587 3.118 4 M_BHO_00001 C5 C 0 6.277 9.638 2.435 5 M_BHO_00001 C6 C 0 4.962 9.603 2.023 6 M_BHO_00001 C C 0 2.735 8.570 1.896 7 M_BHO_00001 O1 O 0 2.352 9.364 1.021 8 M_BHO_00001 N N 0 1.901 7.756 2.520 9 M_BHO_00001 O2 O 0 0.531 7.873 2.348 10 M_BHO_00001 H2 H 0 4.106 6.590 3.250 11 M_BHO_00001 H3 H 0 6.459 6.638 3.991 12 M_BHO_00001 H4 H 0 7.862 8.618 3.433 13 M_BHO_00001 H5 H 0 6.881 10.506 2.217 14 M_BHO_00001 H6 H 0 4.553 10.431 1.462 15 M_BHO_00001 HN H 0 2.147 7.190 3.040 16 M_BHO_00001 HO2 H 0 0.329 7.552 1.670 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BHO_00001 C1 C2 DOUB 1 M_BHO_00001 C1 C6 SING 2 M_BHO_00001 C1 C SING 3 M_BHO_00001 C2 C3 SING 4 M_BHO_00001 C2 H2 SING 5 M_BHO_00001 C3 C4 DOUB 6 M_BHO_00001 C3 H3 SING 7 M_BHO_00001 C4 C5 SING 8 M_BHO_00001 C4 H4 SING 9 M_BHO_00001 C5 C6 DOUB 10 M_BHO_00001 C5 H5 SING 11 M_BHO_00001 C6 H6 SING 12 M_BHO_00001 C O1 DOUB 13 M_BHO_00001 C N SING 14 M_BHO_00001 N O2 SING 15 M_BHO_00001 N HN SING 16 M_BHO_00001 O2 HO2 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BHO_00001 SMILES 'c1ccc(cc1)C(=O)NO' M_BHO_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)NO' M_BHO_00001 InChI 'InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)' M_BHO_00001 InChIKey VDEUYMSGMPQMIK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BHO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BHQ_00001 # _pdbx_chem_comp_model.id M_BHQ_00001 _pdbx_chem_comp_model.comp_id BHQ # _pdbx_chem_comp_model_reference.model_id M_BHQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HESKOF01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BHQ_00001 experiment_temperature 90.0 M_BHQ_00001 publication_doi None M_BHQ_00001 r_factor 2.8 M_BHQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BHQ_00001 O1 O 0 1.388 7.361 5.998 1 M_BHQ_00001 O2 O 0 4.317 8.850 10.442 2 M_BHQ_00001 C1 C 0 2.127 7.755 7.104 3 M_BHQ_00001 C2 C 0 2.635 9.053 7.158 4 M_BHQ_00001 C3 C 0 3.360 9.359 8.312 5 M_BHQ_00001 C4 C 0 3.572 8.454 9.336 6 M_BHQ_00001 C5 C 0 3.073 7.144 9.279 7 M_BHQ_00001 C6 C 0 2.344 6.843 8.130 8 M_BHQ_00001 C7 C 0 2.456 10.064 6.013 9 M_BHQ_00001 C8 C 0 0.965 10.331 5.751 10 M_BHQ_00001 C9 C 0 3.119 9.518 4.741 11 M_BHQ_00001 C10 C 0 3.091 11.417 6.351 12 M_BHQ_00001 C11 C 0 3.290 6.114 10.396 13 M_BHQ_00001 C12 C 0 2.617 4.777 10.074 14 M_BHQ_00001 C13 C 0 2.690 6.624 11.709 15 M_BHQ_00001 C14 C 0 4.791 5.834 10.580 16 M_BHQ_00001 HO1 H 0 1.182 6.575 5.996 17 M_BHQ_00001 HO2 H 0 4.305 9.651 10.515 18 M_BHQ_00001 H3 H 0 3.727 10.231 8.397 19 M_BHQ_00001 H6 H 0 1.976 5.972 8.044 20 M_BHQ_00001 H81 H 0 0.547 9.523 5.388 21 M_BHQ_00001 H82 H 0 0.525 10.578 6.590 22 M_BHQ_00001 H83 H 0 0.873 11.064 5.105 23 M_BHQ_00001 H91 H 0 2.995 10.156 4.008 24 M_BHQ_00001 H92 H 0 2.710 8.661 4.501 25 M_BHQ_00001 H93 H 0 4.078 9.388 4.903 26 M_BHQ_00001 H101 H 0 2.968 12.033 5.598 27 M_BHQ_00001 H102 H 0 2.662 11.789 7.149 28 M_BHQ_00001 H103 H 0 4.049 11.295 6.521 29 M_BHQ_00001 H121 H 0 1.660 4.921 9.925 30 M_BHQ_00001 H122 H 0 3.021 4.393 9.267 31 M_BHQ_00001 H123 H 0 2.741 4.159 10.826 32 M_BHQ_00001 H131 H 0 1.730 6.783 11.590 33 M_BHQ_00001 H132 H 0 3.129 7.462 11.967 34 M_BHQ_00001 H133 H 0 2.825 5.955 12.412 35 M_BHQ_00001 H141 H 0 4.913 5.143 11.264 36 M_BHQ_00001 H142 H 0 5.172 5.523 9.733 37 M_BHQ_00001 H143 H 0 5.245 6.656 10.861 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BHQ_00001 O1 C1 SING 1 M_BHQ_00001 O1 HO1 SING 2 M_BHQ_00001 O2 C4 SING 3 M_BHQ_00001 O2 HO2 SING 4 M_BHQ_00001 C1 C2 DOUB 5 M_BHQ_00001 C1 C6 SING 6 M_BHQ_00001 C2 C3 SING 7 M_BHQ_00001 C2 C7 SING 8 M_BHQ_00001 C3 C4 DOUB 9 M_BHQ_00001 C3 H3 SING 10 M_BHQ_00001 C4 C5 SING 11 M_BHQ_00001 C5 C6 DOUB 12 M_BHQ_00001 C5 C11 SING 13 M_BHQ_00001 C6 H6 SING 14 M_BHQ_00001 C7 C8 SING 15 M_BHQ_00001 C7 C9 SING 16 M_BHQ_00001 C7 C10 SING 17 M_BHQ_00001 C8 H81 SING 18 M_BHQ_00001 C8 H82 SING 19 M_BHQ_00001 C8 H83 SING 20 M_BHQ_00001 C9 H91 SING 21 M_BHQ_00001 C9 H92 SING 22 M_BHQ_00001 C9 H93 SING 23 M_BHQ_00001 C10 H101 SING 24 M_BHQ_00001 C10 H102 SING 25 M_BHQ_00001 C10 H103 SING 26 M_BHQ_00001 C11 C12 SING 27 M_BHQ_00001 C11 C13 SING 28 M_BHQ_00001 C11 C14 SING 29 M_BHQ_00001 C12 H121 SING 30 M_BHQ_00001 C12 H122 SING 31 M_BHQ_00001 C12 H123 SING 32 M_BHQ_00001 C13 H131 SING 33 M_BHQ_00001 C13 H132 SING 34 M_BHQ_00001 C13 H133 SING 35 M_BHQ_00001 C14 H141 SING 36 M_BHQ_00001 C14 H142 SING 37 M_BHQ_00001 C14 H143 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BHQ_00001 SMILES 'CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O' M_BHQ_00001 SMILES_CANONICAL 'CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O' M_BHQ_00001 InChI 'InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3' M_BHQ_00001 InChIKey JZODKRWQWUWGCD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BHQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BIT_00001 # _pdbx_chem_comp_model.id M_BIT_00001 _pdbx_chem_comp_model.comp_id BIT # _pdbx_chem_comp_model_reference.model_id M_BIT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GANSUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BIT_00001 experiment_temperature 93.0 M_BIT_00001 publication_doi 10.1002/ejoc.200500103 M_BIT_00001 r_factor 5.77 M_BIT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BIT_00001 O2 O 0 7.898 9.648 0.218 1 M_BIT_00001 C4 C 0 7.041 8.843 0.550 2 M_BIT_00001 C5 C 0 6.009 9.070 1.569 3 M_BIT_00001 C6 C 0 6.119 10.151 2.459 4 M_BIT_00001 C7 C 0 5.201 10.352 3.466 5 M_BIT_00001 C18 C 0 5.350 11.514 4.434 6 M_BIT_00001 C8 C 0 4.127 9.460 3.574 7 M_BIT_00001 C10 C 0 4.914 8.184 1.672 8 M_BIT_00001 C9 C 0 3.983 8.408 2.679 9 M_BIT_00001 C3 C 0 7.016 7.424 -0.031 10 M_BIT_00001 C11 C 0 5.622 6.842 -0.070 11 M_BIT_00001 N2 N 0 4.664 7.113 0.756 12 M_BIT_00001 O1 O 0 7.722 6.577 0.899 13 M_BIT_00001 C2 C 0 7.523 7.258 -1.449 14 M_BIT_00001 C1 C 0 6.814 5.975 -1.890 15 M_BIT_00001 N1 N 0 5.574 5.986 -1.125 16 M_BIT_00001 C12 C 0 4.608 4.954 -1.349 17 M_BIT_00001 C13 C 0 4.187 4.128 -0.318 18 M_BIT_00001 C14 C 0 3.342 3.062 -0.590 19 M_BIT_00001 C15 C 0 2.908 2.819 -1.887 20 M_BIT_00001 C16 C 0 3.315 3.654 -2.910 21 M_BIT_00001 C17 C 0 4.159 4.719 -2.648 22 M_BIT_00001 H6 H 0 6.845 10.757 2.365 23 M_BIT_00001 H181 H 0 6.184 11.413 4.938 24 M_BIT_00001 H182 H 0 4.592 11.520 5.055 25 M_BIT_00001 H183 H 0 5.370 12.355 3.933 26 M_BIT_00001 H8 H 0 3.489 9.576 4.268 27 M_BIT_00001 H9 H 0 3.233 7.830 2.756 28 M_BIT_00001 HO1 H 0 8.660 6.740 0.672 29 M_BIT_00001 H21 H 0 8.507 7.153 -1.470 30 M_BIT_00001 H22 H 0 7.265 8.028 -2.017 31 M_BIT_00001 H11 H 0 7.358 5.176 -1.673 32 M_BIT_00001 H12 H 0 6.632 5.985 -2.863 33 M_BIT_00001 H13 H 0 4.477 4.292 0.572 34 M_BIT_00001 H14 H 0 3.057 2.494 0.117 35 M_BIT_00001 H15 H 0 2.335 2.082 -2.070 36 M_BIT_00001 H16 H 0 3.014 3.497 -3.797 37 M_BIT_00001 H17 H 0 4.434 5.292 -3.355 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BIT_00001 O2 C4 DOUB 1 M_BIT_00001 C4 C5 SING 2 M_BIT_00001 C4 C3 SING 3 M_BIT_00001 C5 C6 DOUB 4 M_BIT_00001 C5 C10 SING 5 M_BIT_00001 C6 C7 SING 6 M_BIT_00001 C6 H6 SING 7 M_BIT_00001 C7 C18 SING 8 M_BIT_00001 C7 C8 DOUB 9 M_BIT_00001 C18 H181 SING 10 M_BIT_00001 C18 H182 SING 11 M_BIT_00001 C18 H183 SING 12 M_BIT_00001 C8 C9 SING 13 M_BIT_00001 C8 H8 SING 14 M_BIT_00001 C10 C9 DOUB 15 M_BIT_00001 C10 N2 SING 16 M_BIT_00001 C9 H9 SING 17 M_BIT_00001 C3 C11 SING 18 M_BIT_00001 C3 O1 SING 19 M_BIT_00001 C3 C2 SING 20 M_BIT_00001 C11 N2 DOUB 21 M_BIT_00001 C11 N1 SING 22 M_BIT_00001 O1 HO1 SING 23 M_BIT_00001 C2 C1 SING 24 M_BIT_00001 C2 H21 SING 25 M_BIT_00001 C2 H22 SING 26 M_BIT_00001 C1 N1 SING 27 M_BIT_00001 C1 H11 SING 28 M_BIT_00001 C1 H12 SING 29 M_BIT_00001 N1 C12 SING 30 M_BIT_00001 C12 C13 DOUB 31 M_BIT_00001 C12 C17 SING 32 M_BIT_00001 C13 C14 SING 33 M_BIT_00001 C13 H13 SING 34 M_BIT_00001 C14 C15 DOUB 35 M_BIT_00001 C14 H14 SING 36 M_BIT_00001 C15 C16 SING 37 M_BIT_00001 C15 H15 SING 38 M_BIT_00001 C16 C17 DOUB 39 M_BIT_00001 C16 H16 SING 40 M_BIT_00001 C17 H17 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BIT_00001 SMILES 'Cc1ccc2c(c1)C(=O)C3(CCN(C3=N2)c4ccccc4)O' M_BIT_00001 SMILES_CANONICAL 'Cc1ccc2c(c1)C(=O)[C@@]3(CCN(C3=N2)c4ccccc4)O' M_BIT_00001 InChI ;InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1 ; M_BIT_00001 InChIKey LZAXPYOBKSJSEX-GOSISDBHSA-N # _pdbx_chem_comp_model_audit.model_id M_BIT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BJM_00001 # _pdbx_chem_comp_model.id M_BJM_00001 _pdbx_chem_comp_model.comp_id BJM # _pdbx_chem_comp_model_reference.model_id M_BJM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HAQTIE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BJM_00001 experiment_temperature 223.0 M_BJM_00001 publication_doi None M_BJM_00001 r_factor 25.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BJM_00001 C1 C 0 6.590 14.338 6.961 1 M_BJM_00001 C2 C 0 5.051 13.951 6.935 2 M_BJM_00001 C3 C 0 7.419 13.722 5.846 3 M_BJM_00001 C8 C 0 8.903 14.280 5.922 4 M_BJM_00001 C9 C 0 8.686 14.633 8.313 5 M_BJM_00001 C10 C 0 8.020 16.520 6.757 6 M_BJM_00001 C13 C 0 9.519 13.941 7.191 7 M_BJM_00001 C14 C 0 8.956 15.770 5.662 8 M_BJM_00001 C16 C 0 8.617 16.195 8.163 9 M_BJM_00001 C19 C 0 1.968 17.086 6.296 10 M_BJM_00001 C20 C 0 3.338 17.569 6.452 11 M_BJM_00001 C21 C 0 1.575 16.573 4.799 12 M_BJM_00001 C22 C 0 3.729 16.309 3.607 13 M_BJM_00001 N23 N 0 4.432 16.812 2.752 14 M_BJM_00001 C4 C 0 7.214 14.162 8.377 15 M_BJM_00001 C5 C 0 6.677 15.971 6.660 16 M_BJM_00001 C6 C 0 4.289 14.283 5.558 17 M_BJM_00001 N7 N 0 4.937 12.433 7.027 18 M_BJM_00001 N11 N 0 3.436 15.237 5.632 19 M_BJM_00001 O12 O 0 4.611 13.634 4.631 20 M_BJM_00001 O15 O 0 9.624 13.671 4.878 21 M_BJM_00001 C17 C 0 3.175 16.097 6.771 22 M_BJM_00001 C18 C 0 2.784 15.549 4.433 23 M_BJM_00001 H2 H 0 4.528 14.434 7.773 24 M_BJM_00001 H3 H 0 7.433 12.628 5.960 25 M_BJM_00001 H3A H 0 6.978 13.983 4.873 26 M_BJM_00001 H9 H 0 9.161 14.406 9.279 27 M_BJM_00001 H10 H 0 8.036 17.605 6.574 28 M_BJM_00001 H13 H 0 9.510 12.850 7.334 29 M_BJM_00001 H13A H 0 10.557 14.305 7.214 30 M_BJM_00001 H14 H 0 8.585 15.983 4.648 31 M_BJM_00001 H14A H 0 9.993 16.126 5.755 32 M_BJM_00001 H16 H 0 7.972 16.618 8.948 33 M_BJM_00001 H16A H 0 9.626 16.623 8.247 34 M_BJM_00001 H19 H 0 1.164 17.329 7.006 35 M_BJM_00001 H20 H 0 3.904 17.859 5.554 36 M_BJM_00001 H20A H 0 3.564 18.268 7.270 37 M_BJM_00001 H21 H 0 1.541 17.413 4.089 38 M_BJM_00001 H21A H 0 0.605 16.054 4.801 39 M_BJM_00001 H4 H 0 7.173 13.104 8.673 40 M_BJM_00001 H4A H 0 6.659 14.770 9.107 41 M_BJM_00001 H5 H 0 6.301 16.156 5.643 42 M_BJM_00001 H5A H 0 6.038 16.492 7.388 43 M_BJM_00001 HN7 H 0 5.386 12.115 7.862 44 M_BJM_00001 HN7A H 0 3.972 12.172 7.048 45 M_BJM_00001 HO15 H 0 10.522 13.982 4.890 46 M_BJM_00001 H17 H 0 3.185 15.733 7.808 47 M_BJM_00001 H18 H 0 2.386 14.667 3.909 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BJM_00001 C1 C2 SING 1 M_BJM_00001 C1 C3 SING 2 M_BJM_00001 C1 C4 SING 3 M_BJM_00001 C1 C5 SING 4 M_BJM_00001 C2 C6 SING 5 M_BJM_00001 C2 N7 SING 6 M_BJM_00001 C2 H2 SING 7 M_BJM_00001 C3 C8 SING 8 M_BJM_00001 C3 H3 SING 9 M_BJM_00001 C3 H3A SING 10 M_BJM_00001 C8 C13 SING 11 M_BJM_00001 C8 C14 SING 12 M_BJM_00001 C8 O15 SING 13 M_BJM_00001 C9 C13 SING 14 M_BJM_00001 C9 C16 SING 15 M_BJM_00001 C9 C4 SING 16 M_BJM_00001 C9 H9 SING 17 M_BJM_00001 C10 C14 SING 18 M_BJM_00001 C10 C16 SING 19 M_BJM_00001 C10 C5 SING 20 M_BJM_00001 C10 H10 SING 21 M_BJM_00001 C13 H13 SING 22 M_BJM_00001 C13 H13A SING 23 M_BJM_00001 C14 H14 SING 24 M_BJM_00001 C14 H14A SING 25 M_BJM_00001 C16 H16 SING 26 M_BJM_00001 C16 H16A SING 27 M_BJM_00001 C19 C20 SING 28 M_BJM_00001 C19 C21 SING 29 M_BJM_00001 C19 C17 SING 30 M_BJM_00001 C19 H19 SING 31 M_BJM_00001 C20 C17 SING 32 M_BJM_00001 C20 H20 SING 33 M_BJM_00001 C20 H20A SING 34 M_BJM_00001 C21 C18 SING 35 M_BJM_00001 C21 H21 SING 36 M_BJM_00001 C21 H21A SING 37 M_BJM_00001 C22 N23 TRIP 38 M_BJM_00001 C22 C18 SING 39 M_BJM_00001 C4 H4 SING 40 M_BJM_00001 C4 H4A SING 41 M_BJM_00001 C5 H5 SING 42 M_BJM_00001 C5 H5A SING 43 M_BJM_00001 C6 N11 SING 44 M_BJM_00001 C6 O12 DOUB 45 M_BJM_00001 N7 HN7 SING 46 M_BJM_00001 N7 HN7A SING 47 M_BJM_00001 N11 C17 SING 48 M_BJM_00001 N11 C18 SING 49 M_BJM_00001 O15 HO15 SING 50 M_BJM_00001 C17 H17 SING 51 M_BJM_00001 C18 H18 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BJM_00001 SMILES 'C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N' M_BJM_00001 SMILES_CANONICAL 'C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O)N' M_BJM_00001 InChI ;InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1 ; M_BJM_00001 InChIKey QGJUIPDUBHWZPV-YQBUGCKMSA-N # _pdbx_chem_comp_model_audit.model_id M_BJM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BLD_00001 # _pdbx_chem_comp_model.id M_BLD_00001 _pdbx_chem_comp_model.comp_id BLD # _pdbx_chem_comp_model_reference.model_id M_BLD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BRASSO01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BLD_00001 experiment_temperature 293.0 M_BLD_00001 publication_doi None M_BLD_00001 r_factor 4.67 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BLD_00001 C01 C 0 7.119 9.807 13.079 1 M_BLD_00001 C02 C 0 7.353 9.935 14.582 2 M_BLD_00001 O02 O 0 6.911 11.203 15.076 3 M_BLD_00001 C03 C 0 6.652 8.844 15.308 4 M_BLD_00001 O03 O 0 5.247 8.919 15.157 5 M_BLD_00001 C04 C 0 7.143 7.507 14.825 6 M_BLD_00001 C05 C 0 7.037 7.286 13.300 7 M_BLD_00001 C06 C 0 7.767 5.991 13.003 8 M_BLD_00001 O06 O 0 8.536 5.465 13.774 9 M_BLD_00001 C07 C 0 6.681 5.890 10.851 10 M_BLD_00001 O07 O 0 7.595 5.359 11.839 11 M_BLD_00001 C08 C 0 7.213 7.141 10.174 12 M_BLD_00001 C09 C 0 6.960 8.437 10.984 13 M_BLD_00001 C10 C 0 7.583 8.486 12.432 14 M_BLD_00001 C11 C 0 7.339 9.679 10.153 15 M_BLD_00001 C12 C 0 6.707 9.724 8.744 16 M_BLD_00001 C13 C 0 7.016 8.463 7.943 17 M_BLD_00001 C14 C 0 6.529 7.262 8.800 18 M_BLD_00001 C15 C 0 6.599 6.065 7.852 19 M_BLD_00001 C16 C 0 6.290 6.667 6.466 20 M_BLD_00001 C17 C 0 6.182 8.202 6.648 21 M_BLD_00001 C18 C 0 8.515 8.380 7.632 22 M_BLD_00001 C19 C 0 9.109 8.449 12.391 23 M_BLD_00001 C20 C 0 6.536 8.992 5.362 24 M_BLD_00001 C21 C 0 6.391 10.502 5.515 25 M_BLD_00001 C22 C 0 5.701 8.456 4.182 26 M_BLD_00001 O22 O 0 4.326 8.664 4.518 27 M_BLD_00001 C23 C 0 5.997 9.080 2.820 28 M_BLD_00001 O23 O 0 5.190 8.355 1.863 29 M_BLD_00001 C24 C 0 7.457 9.066 2.394 30 M_BLD_00001 C25 C 0 7.681 9.918 1.119 31 M_BLD_00001 C26 C 0 7.520 11.428 1.426 32 M_BLD_00001 C27 C 0 9.041 9.752 0.517 33 M_BLD_00001 C28 C 0 7.993 7.639 2.276 34 M_BLD_00001 H101 H 0 6.039 9.910 12.896 35 M_BLD_00001 H201 H 0 7.655 10.630 12.583 36 M_BLD_00001 H02 H 0 8.433 9.834 14.765 37 M_BLD_00001 HO02 H 0 7.070 11.252 16.011 38 M_BLD_00001 H03 H 0 6.902 8.929 16.376 39 M_BLD_00001 HO03 H 0 4.838 8.206 15.634 40 M_BLD_00001 H104 H 0 8.200 7.407 15.111 41 M_BLD_00001 H204 H 0 6.552 6.725 15.325 42 M_BLD_00001 H05 H 0 5.975 7.150 13.049 43 M_BLD_00001 H107 H 0 5.730 6.134 11.347 44 M_BLD_00001 H207 H 0 6.508 5.121 10.084 45 M_BLD_00001 H08 H 0 8.296 7.031 10.019 46 M_BLD_00001 H09 H 0 5.871 8.492 11.130 47 M_BLD_00001 H111 H 0 7.013 10.573 10.704 48 M_BLD_00001 H211 H 0 8.433 9.696 10.039 49 M_BLD_00001 H112 H 0 7.105 10.595 8.204 50 M_BLD_00001 H212 H 0 5.616 9.822 8.846 51 M_BLD_00001 H14 H 0 5.462 7.440 8.999 52 M_BLD_00001 H115 H 0 7.602 5.613 7.866 53 M_BLD_00001 H215 H 0 5.851 5.306 8.124 54 M_BLD_00001 H116 H 0 5.341 6.265 6.084 55 M_BLD_00001 H216 H 0 7.100 6.427 5.762 56 M_BLD_00001 H17 H 0 5.133 8.427 6.889 57 M_BLD_00001 H118 H 0 9.084 8.355 8.574 58 M_BLD_00001 H218 H 0 8.817 9.260 7.045 59 M_BLD_00001 H318 H 0 8.721 7.466 7.055 60 M_BLD_00001 H119 H 0 9.481 9.315 11.823 61 M_BLD_00001 H219 H 0 9.440 7.521 11.902 62 M_BLD_00001 H319 H 0 9.505 8.485 13.416 63 M_BLD_00001 H20 H 0 7.592 8.784 5.134 64 M_BLD_00001 H121 H 0 7.061 10.856 6.312 65 M_BLD_00001 H221 H 0 5.351 10.746 5.774 66 M_BLD_00001 H321 H 0 6.658 10.994 4.567 67 M_BLD_00001 H22 H 0 5.891 7.375 4.104 68 M_BLD_00001 HO22 H 0 3.776 8.345 3.812 69 M_BLD_00001 H23 H 0 5.662 10.128 2.848 70 M_BLD_00001 HO23 H 0 5.337 8.706 0.993 71 M_BLD_00001 H24 H 0 8.028 9.552 3.199 72 M_BLD_00001 H25 H 0 6.923 9.633 0.375 73 M_BLD_00001 H126 H 0 8.257 11.728 2.186 74 M_BLD_00001 H226 H 0 6.505 11.618 1.805 75 M_BLD_00001 H326 H 0 7.684 12.009 0.507 76 M_BLD_00001 H127 H 0 9.126 10.384 -0.379 77 M_BLD_00001 H227 H 0 9.805 10.051 1.250 78 M_BLD_00001 H327 H 0 9.192 8.699 0.239 79 M_BLD_00001 H128 H 0 7.406 7.088 1.526 80 M_BLD_00001 H228 H 0 7.909 7.134 3.250 81 M_BLD_00001 H328 H 0 9.048 7.667 1.967 82 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BLD_00001 C01 C10 SING 1 M_BLD_00001 C01 H101 SING 2 M_BLD_00001 C01 H201 SING 3 M_BLD_00001 C02 C03 SING 4 M_BLD_00001 C02 C01 SING 5 M_BLD_00001 C02 H02 SING 6 M_BLD_00001 O02 C02 SING 7 M_BLD_00001 O02 HO02 SING 8 M_BLD_00001 C03 C04 SING 9 M_BLD_00001 C03 H03 SING 10 M_BLD_00001 O03 C03 SING 11 M_BLD_00001 O03 HO03 SING 12 M_BLD_00001 C04 C05 SING 13 M_BLD_00001 C04 H104 SING 14 M_BLD_00001 C04 H204 SING 15 M_BLD_00001 C05 C06 SING 16 M_BLD_00001 C05 H05 SING 17 M_BLD_00001 C06 O06 DOUB 18 M_BLD_00001 C06 O07 SING 19 M_BLD_00001 C07 O07 SING 20 M_BLD_00001 C07 H107 SING 21 M_BLD_00001 C07 H207 SING 22 M_BLD_00001 C08 C07 SING 23 M_BLD_00001 C08 H08 SING 24 M_BLD_00001 C09 C11 SING 25 M_BLD_00001 C09 C08 SING 26 M_BLD_00001 C09 H09 SING 27 M_BLD_00001 C10 C09 SING 28 M_BLD_00001 C10 C05 SING 29 M_BLD_00001 C10 C19 SING 30 M_BLD_00001 C11 H111 SING 31 M_BLD_00001 C11 H211 SING 32 M_BLD_00001 C12 C11 SING 33 M_BLD_00001 C12 C13 SING 34 M_BLD_00001 C12 H112 SING 35 M_BLD_00001 C12 H212 SING 36 M_BLD_00001 C13 C14 SING 37 M_BLD_00001 C13 C18 SING 38 M_BLD_00001 C14 C08 SING 39 M_BLD_00001 C14 C15 SING 40 M_BLD_00001 C14 H14 SING 41 M_BLD_00001 C15 H115 SING 42 M_BLD_00001 C15 H215 SING 43 M_BLD_00001 C16 C15 SING 44 M_BLD_00001 C16 H116 SING 45 M_BLD_00001 C16 H216 SING 46 M_BLD_00001 C17 C13 SING 47 M_BLD_00001 C17 C20 SING 48 M_BLD_00001 C17 C16 SING 49 M_BLD_00001 C17 H17 SING 50 M_BLD_00001 C18 H118 SING 51 M_BLD_00001 C18 H218 SING 52 M_BLD_00001 C18 H318 SING 53 M_BLD_00001 C19 H119 SING 54 M_BLD_00001 C19 H219 SING 55 M_BLD_00001 C19 H319 SING 56 M_BLD_00001 C20 H20 SING 57 M_BLD_00001 C21 C20 SING 58 M_BLD_00001 C21 H121 SING 59 M_BLD_00001 C21 H221 SING 60 M_BLD_00001 C21 H321 SING 61 M_BLD_00001 C22 C23 SING 62 M_BLD_00001 C22 C20 SING 63 M_BLD_00001 C22 H22 SING 64 M_BLD_00001 O22 C22 SING 65 M_BLD_00001 O22 HO22 SING 66 M_BLD_00001 C23 C24 SING 67 M_BLD_00001 C23 H23 SING 68 M_BLD_00001 O23 C23 SING 69 M_BLD_00001 O23 HO23 SING 70 M_BLD_00001 C24 C25 SING 71 M_BLD_00001 C24 C28 SING 72 M_BLD_00001 C24 H24 SING 73 M_BLD_00001 C25 C27 SING 74 M_BLD_00001 C25 H25 SING 75 M_BLD_00001 C26 C25 SING 76 M_BLD_00001 C26 H126 SING 77 M_BLD_00001 C26 H226 SING 78 M_BLD_00001 C26 H326 SING 79 M_BLD_00001 C27 H127 SING 80 M_BLD_00001 C27 H227 SING 81 M_BLD_00001 C27 H327 SING 82 M_BLD_00001 C28 H128 SING 83 M_BLD_00001 C28 H228 SING 84 M_BLD_00001 C28 H328 SING 85 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BLD_00001 SMILES 'CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O' M_BLD_00001 SMILES_CANONICAL ;C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O ; M_BLD_00001 InChI ;InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 ; M_BLD_00001 InChIKey IXVMHGVQKLDRKH-KNBKMWSGSA-N # _pdbx_chem_comp_model_audit.model_id M_BLD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BLR_00001 # _pdbx_chem_comp_model.id M_BLR_00001 _pdbx_chem_comp_model.comp_id BLR # _pdbx_chem_comp_model_reference.model_id M_BLR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BILRUB10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BLR_00001 experiment_temperature 295.0 M_BLR_00001 publication_doi None M_BLR_00001 r_factor 12.51 M_BLR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BLR_00001 CHA C 0 0.973 3.189 10.461 1 M_BLR_00001 NA N 0 -0.527 1.893 12.027 2 M_BLR_00001 C1A C 0 0.349 1.925 10.976 3 M_BLR_00001 C2A C 0 0.460 0.606 10.594 4 M_BLR_00001 C3A C 0 -0.241 -0.243 11.454 5 M_BLR_00001 C4A C 0 -0.911 0.583 12.307 6 M_BLR_00001 CMA C 0 -0.412 -1.697 11.448 7 M_BLR_00001 CAA C 0 1.355 0.114 9.475 8 M_BLR_00001 CBA C 0 0.705 -0.625 8.356 9 M_BLR_00001 CGA C 0 -0.164 0.154 7.401 10 M_BLR_00001 O1A O 0 -0.836 -0.343 6.467 11 M_BLR_00001 O2A O 0 -0.089 1.445 7.530 12 M_BLR_00001 CHB C 0 -1.840 0.221 13.398 13 M_BLR_00001 NB N 0 -2.398 2.394 14.399 14 M_BLR_00001 C1B C 0 -2.482 1.007 14.229 15 M_BLR_00001 C2B C 0 -3.464 0.554 15.210 16 M_BLR_00001 C3B C 0 -3.962 1.600 15.810 17 M_BLR_00001 C4B C 0 -3.295 2.769 15.337 18 M_BLR_00001 CMB C 0 -3.959 -0.935 15.415 19 M_BLR_00001 OB O 0 -3.371 3.996 15.665 20 M_BLR_00001 CAB C 0 -5.032 1.687 16.839 21 M_BLR_00001 CBB C 0 -5.438 2.701 17.441 22 M_BLR_00001 NC N 0 -2.219 2.909 6.365 23 M_BLR_00001 C1C C 0 -2.778 2.203 5.282 24 M_BLR_00001 C2C C 0 -3.832 3.068 4.724 25 M_BLR_00001 C3C C 0 -3.816 4.217 5.521 26 M_BLR_00001 C4C C 0 -2.789 4.169 6.560 27 M_BLR_00001 CMC C 0 -4.587 2.593 3.568 28 M_BLR_00001 OC O 0 -2.341 1.071 4.973 29 M_BLR_00001 CAC C 0 -4.857 5.261 5.288 30 M_BLR_00001 CBC C 0 -5.000 6.402 5.781 31 M_BLR_00001 CHD C 0 -2.568 5.009 7.513 32 M_BLR_00001 ND N 0 -0.772 3.788 8.840 33 M_BLR_00001 C1D C 0 -1.527 4.984 8.526 34 M_BLR_00001 C2D C 0 -1.239 5.948 9.442 35 M_BLR_00001 C3D C 0 -0.290 5.481 10.354 36 M_BLR_00001 C4D C 0 -0.025 4.193 9.882 37 M_BLR_00001 CMD C 0 -1.903 7.325 9.445 38 M_BLR_00001 CAD C 0 0.293 6.257 11.503 39 M_BLR_00001 CBD C 0 -0.651 6.667 12.594 40 M_BLR_00001 CGD C 0 -1.171 5.542 13.389 41 M_BLR_00001 O1D O 0 -2.162 5.842 14.184 42 M_BLR_00001 O2D O 0 -0.820 4.384 13.354 43 M_BLR_00001 H1 H 0 1.676 2.945 9.678 44 M_BLR_00001 H2 H 0 1.498 3.647 11.285 45 M_BLR_00001 H3 H 0 -0.896 2.770 12.536 46 M_BLR_00001 H4 H 0 -0.440 -2.076 12.442 47 M_BLR_00001 H5 H 0 -1.293 -1.963 10.902 48 M_BLR_00001 H6 H 0 0.461 -2.142 10.929 49 M_BLR_00001 H7 H 0 2.125 -0.521 9.889 50 M_BLR_00001 H8 H 0 1.808 0.994 9.044 51 M_BLR_00001 H9 H 0 1.460 -1.119 7.764 52 M_BLR_00001 H10 H 0 0.065 -1.365 8.815 53 M_BLR_00001 H11 H 0 -1.475 0.256 5.833 54 M_BLR_00001 H12 H 0 -2.049 -0.838 13.456 55 M_BLR_00001 H13 H 0 -1.691 3.025 13.882 56 M_BLR_00001 H14 H 0 -4.531 -1.085 16.241 57 M_BLR_00001 H15 H 0 -4.468 -1.262 14.486 58 M_BLR_00001 H16 H 0 -3.028 -1.573 15.457 59 M_BLR_00001 H17 H 0 -5.579 0.775 17.027 60 M_BLR_00001 H18 H 0 -4.989 3.650 17.224 61 M_BLR_00001 H19 H 0 -6.225 2.599 18.162 62 M_BLR_00001 H20 H 0 -1.412 2.520 6.969 63 M_BLR_00001 H21 H 0 -5.290 3.393 3.257 64 M_BLR_00001 H22 H 0 -5.198 1.742 3.867 65 M_BLR_00001 H23 H 0 -3.954 2.347 2.771 66 M_BLR_00001 H24 H 0 -5.579 5.045 4.514 67 M_BLR_00001 H25 H 0 -4.286 6.750 6.499 68 M_BLR_00001 H26 H 0 -5.833 7.001 5.472 69 M_BLR_00001 H27 H 0 -3.147 5.920 7.473 70 M_BLR_00001 H28 H 0 -0.768 2.837 8.329 71 M_BLR_00001 H29 H 0 -1.736 7.795 8.467 72 M_BLR_00001 H30 H 0 -2.952 7.216 9.602 73 M_BLR_00001 H31 H 0 -1.458 7.934 10.203 74 M_BLR_00001 H32 H 0 0.728 7.148 11.075 75 M_BLR_00001 H33 H 0 1.069 5.655 11.950 76 M_BLR_00001 H34 H 0 -0.121 7.304 13.287 77 M_BLR_00001 H35 H 0 -1.452 7.225 12.132 78 M_BLR_00001 H36 H 0 -2.654 5.093 14.785 79 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BLR_00001 CMB C2B SING 1 M_BLR_00001 CAB CBB DOUB 2 M_BLR_00001 CAB C3B SING 3 M_BLR_00001 C2B C3B DOUB 4 M_BLR_00001 C2B C1B SING 5 M_BLR_00001 C3B C4B SING 6 M_BLR_00001 CMA C3A SING 7 M_BLR_00001 CHB C1B DOUB 8 M_BLR_00001 CHB C4A SING 9 M_BLR_00001 C1B NB SING 10 M_BLR_00001 C4B NB SING 11 M_BLR_00001 C4B OB DOUB 12 M_BLR_00001 C3A C4A DOUB 13 M_BLR_00001 C3A C2A SING 14 M_BLR_00001 C4A NA SING 15 M_BLR_00001 C2A CAA SING 16 M_BLR_00001 C2A C1A DOUB 17 M_BLR_00001 CAA CBA SING 18 M_BLR_00001 O2A CGA DOUB 19 M_BLR_00001 NA C1A SING 20 M_BLR_00001 CBA CGA SING 21 M_BLR_00001 CGA O1A SING 22 M_BLR_00001 C1A CHA SING 23 M_BLR_00001 CHA C4D SING 24 M_BLR_00001 O2D CGD DOUB 25 M_BLR_00001 CAD C3D SING 26 M_BLR_00001 CAD CBD SING 27 M_BLR_00001 C4D C3D DOUB 28 M_BLR_00001 C4D ND SING 29 M_BLR_00001 C3D C2D SING 30 M_BLR_00001 CGD CBD SING 31 M_BLR_00001 CGD O1D SING 32 M_BLR_00001 ND C1D SING 33 M_BLR_00001 C2D CMD SING 34 M_BLR_00001 C2D C1D DOUB 35 M_BLR_00001 C1D CHD SING 36 M_BLR_00001 CHD C4C DOUB 37 M_BLR_00001 C4C NC SING 38 M_BLR_00001 C4C C3C SING 39 M_BLR_00001 NC C1C SING 40 M_BLR_00001 CAC C3C SING 41 M_BLR_00001 CAC CBC DOUB 42 M_BLR_00001 C3C C2C DOUB 43 M_BLR_00001 C1C C2C SING 44 M_BLR_00001 C1C OC DOUB 45 M_BLR_00001 C2C CMC SING 46 M_BLR_00001 CHA H1 SING 47 M_BLR_00001 CHA H2 SING 48 M_BLR_00001 NA H3 SING 49 M_BLR_00001 CMA H4 SING 50 M_BLR_00001 CMA H5 SING 51 M_BLR_00001 CMA H6 SING 52 M_BLR_00001 CAA H7 SING 53 M_BLR_00001 CAA H8 SING 54 M_BLR_00001 CBA H9 SING 55 M_BLR_00001 CBA H10 SING 56 M_BLR_00001 O1A H11 SING 57 M_BLR_00001 CHB H12 SING 58 M_BLR_00001 NB H13 SING 59 M_BLR_00001 CMB H14 SING 60 M_BLR_00001 CMB H15 SING 61 M_BLR_00001 CMB H16 SING 62 M_BLR_00001 CAB H17 SING 63 M_BLR_00001 CBB H18 SING 64 M_BLR_00001 CBB H19 SING 65 M_BLR_00001 NC H20 SING 66 M_BLR_00001 CMC H21 SING 67 M_BLR_00001 CMC H22 SING 68 M_BLR_00001 CMC H23 SING 69 M_BLR_00001 CAC H24 SING 70 M_BLR_00001 CBC H25 SING 71 M_BLR_00001 CBC H26 SING 72 M_BLR_00001 CHD H27 SING 73 M_BLR_00001 ND H28 SING 74 M_BLR_00001 CMD H29 SING 75 M_BLR_00001 CMD H30 SING 76 M_BLR_00001 CMD H31 SING 77 M_BLR_00001 CAD H32 SING 78 M_BLR_00001 CAD H33 SING 79 M_BLR_00001 CBD H34 SING 80 M_BLR_00001 CBD H35 SING 81 M_BLR_00001 O1D H36 SING 82 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BLR_00001 SMILES ;Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O ; M_BLR_00001 SMILES_CANONICAL ;Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O ; M_BLR_00001 InChI ;InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- ; M_BLR_00001 InChIKey BPYKTIZUTYGOLE-IFADSCNNSA-N # _pdbx_chem_comp_model_audit.model_id M_BLR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BM1_00001 # _pdbx_chem_comp_model.id M_BM1_00001 _pdbx_chem_comp_model.comp_id BM1 # _pdbx_chem_comp_model_reference.model_id M_BM1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAGZEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BM1_00001 experiment_temperature 295.0 M_BM1_00001 publication_doi 10.1021/jm00058a009 M_BM1_00001 r_factor 5.3 M_BM1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BM1_00001 S1 S 0 -2.638 4.729 2.096 1 M_BM1_00001 C2 C 0 -1.679 5.913 2.990 2 M_BM1_00001 C3 C 0 -1.162 5.307 4.248 3 M_BM1_00001 C5 C 0 -2.726 3.563 3.540 4 M_BM1_00001 N4 N 0 -2.171 4.337 4.649 5 M_BM1_00001 C6 C 0 -3.125 4.655 5.592 6 M_BM1_00001 OE O 0 -2.963 5.423 6.518 7 M_BM1_00001 C7 C 0 -4.332 3.907 5.222 8 M_BM1_00001 C12 C 0 -4.134 3.315 3.993 9 M_BM1_00001 C8 C 0 -5.548 3.815 5.879 10 M_BM1_00001 C9 C 0 -6.557 3.109 5.265 11 M_BM1_00001 C10 C 0 -6.371 2.524 4.016 12 M_BM1_00001 C11 C 0 -5.156 2.610 3.379 13 M_BM1_00001 C13 C 0 -1.965 2.253 3.277 14 M_BM1_00001 C14 C 0 -1.466 1.536 4.347 15 M_BM1_00001 C15 C 0 -0.838 0.313 4.172 16 M_BM1_00001 CA C 0 -0.292 -0.446 5.343 17 M_BM1_00001 C16 C 0 -0.732 -0.187 2.887 18 M_BM1_00001 C17 C 0 -1.243 0.507 1.808 19 M_BM1_00001 C18 C 0 -1.866 1.721 2.000 20 M_BM1_00001 H21 H 0 -2.227 6.676 3.202 21 M_BM1_00001 H22 H 0 -0.937 6.200 2.449 22 M_BM1_00001 H31 H 0 -1.056 5.979 4.926 23 M_BM1_00001 H32 H 0 -0.321 4.874 4.093 24 M_BM1_00001 H81 H 0 -5.684 4.231 6.734 25 M_BM1_00001 H91 H 0 -7.406 3.021 5.705 26 M_BM1_00001 H101 H 0 -7.098 2.056 3.597 27 M_BM1_00001 H111 H 0 -5.019 2.190 2.525 28 M_BM1_00001 H141 H 0 -1.562 1.888 5.234 29 M_BM1_00001 HA1 H 0 -0.452 0.045 6.150 30 M_BM1_00001 HA2 H 0 -0.727 -1.301 5.397 31 M_BM1_00001 HA3 H 0 0.653 -0.576 5.228 32 M_BM1_00001 H161 H 0 -0.293 -1.027 2.740 33 M_BM1_00001 H171 H 0 -1.171 0.140 0.924 34 M_BM1_00001 H181 H 0 -2.228 2.199 1.252 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BM1_00001 S1 C2 SING 1 M_BM1_00001 S1 C5 SING 2 M_BM1_00001 C2 C3 SING 3 M_BM1_00001 C2 H21 SING 4 M_BM1_00001 C2 H22 SING 5 M_BM1_00001 C3 N4 SING 6 M_BM1_00001 C3 H31 SING 7 M_BM1_00001 C3 H32 SING 8 M_BM1_00001 C5 N4 SING 9 M_BM1_00001 C5 C12 SING 10 M_BM1_00001 C5 C13 SING 11 M_BM1_00001 N4 C6 SING 12 M_BM1_00001 C6 OE DOUB 13 M_BM1_00001 C6 C7 SING 14 M_BM1_00001 C7 C12 DOUB 15 M_BM1_00001 C7 C8 SING 16 M_BM1_00001 C12 C11 SING 17 M_BM1_00001 C8 C9 DOUB 18 M_BM1_00001 C8 H81 SING 19 M_BM1_00001 C9 C10 SING 20 M_BM1_00001 C9 H91 SING 21 M_BM1_00001 C10 C11 DOUB 22 M_BM1_00001 C10 H101 SING 23 M_BM1_00001 C11 H111 SING 24 M_BM1_00001 C13 C14 DOUB 25 M_BM1_00001 C13 C18 SING 26 M_BM1_00001 C14 C15 SING 27 M_BM1_00001 C14 H141 SING 28 M_BM1_00001 C15 CA SING 29 M_BM1_00001 C15 C16 DOUB 30 M_BM1_00001 CA HA1 SING 31 M_BM1_00001 CA HA2 SING 32 M_BM1_00001 CA HA3 SING 33 M_BM1_00001 C16 C17 SING 34 M_BM1_00001 C16 H161 SING 35 M_BM1_00001 C17 C18 DOUB 36 M_BM1_00001 C17 H171 SING 37 M_BM1_00001 C18 H181 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BM1_00001 SMILES 'Cc1cccc(c1)C23c4ccccc4C(=O)N2CCS3' M_BM1_00001 SMILES_CANONICAL 'Cc1cccc(c1)[C@@]23c4ccccc4C(=O)N2CCS3' M_BM1_00001 InChI ;InChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1 ; M_BM1_00001 InChIKey FQVDJZWFSZSGGA-QGZVFWFLSA-N # _pdbx_chem_comp_model_audit.model_id M_BM1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BMD_00001 # _pdbx_chem_comp_model.id M_BMD_00001 _pdbx_chem_comp_model.comp_id BMD # _pdbx_chem_comp_model_reference.model_id M_BMD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZKDQ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BMD_00001 experiment_temperature 150.0 M_BMD_00001 publication_doi 10.1107/S1600536805017022 M_BMD_00001 r_factor 4.1 M_BMD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BMD_00001 C3 C 0 6.568 4.675 5.430 1 M_BMD_00001 C2 C 0 5.412 3.694 5.425 2 M_BMD_00001 C1 C 0 5.651 2.533 4.498 3 M_BMD_00001 CA C 0 4.555 1.495 4.503 4 M_BMD_00001 OA O 0 3.878 1.280 5.519 5 M_BMD_00001 NA N 0 4.378 0.800 3.389 6 M_BMD_00001 H33 H 0 7.405 4.241 5.732 7 M_BMD_00001 H32 H 0 6.393 5.414 5.970 8 M_BMD_00001 H31 H 0 6.737 5.005 4.549 9 M_BMD_00001 H22 H 0 4.609 4.152 5.091 10 M_BMD_00001 H21 H 0 5.248 3.341 6.338 11 M_BMD_00001 H12 H 0 5.827 2.813 3.607 12 M_BMD_00001 H11 H 0 6.493 2.038 4.802 13 M_BMD_00001 HN1 H 0 4.864 0.971 2.667 14 M_BMD_00001 HN2 H 0 3.748 0.130 3.380 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BMD_00001 C3 C2 SING 1 M_BMD_00001 C3 H33 SING 2 M_BMD_00001 C3 H32 SING 3 M_BMD_00001 C3 H31 SING 4 M_BMD_00001 C2 C1 SING 5 M_BMD_00001 C2 H22 SING 6 M_BMD_00001 C2 H21 SING 7 M_BMD_00001 C1 CA SING 8 M_BMD_00001 C1 H12 SING 9 M_BMD_00001 C1 H11 SING 10 M_BMD_00001 CA OA DOUB 11 M_BMD_00001 CA NA SING 12 M_BMD_00001 NA HN1 SING 13 M_BMD_00001 NA HN2 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BMD_00001 SMILES 'CCCC(=O)N' M_BMD_00001 SMILES_CANONICAL 'CCCC(=O)N' M_BMD_00001 InChI 'InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)' M_BMD_00001 InChIKey DNSISZSEWVHGLH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BMD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BML_00001 # _pdbx_chem_comp_model.id M_BML_00001 _pdbx_chem_comp_model.comp_id BML # _pdbx_chem_comp_model_reference.model_id M_BML_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WIDNED # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BML_00001 experiment_temperature 193.0 M_BML_00001 publication_doi 10.1002/anie.200604830 M_BML_00001 r_factor 3.65 M_BML_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BML_00001 O1 O 0 5.055 1.331 8.363 1 M_BML_00001 C1 C 0 5.164 1.239 9.709 2 M_BML_00001 C2 C 0 4.217 1.740 10.587 3 M_BML_00001 C3 C 0 4.393 1.609 11.960 4 M_BML_00001 C4 C 0 5.522 0.972 12.439 5 M_BML_00001 C5 C 0 6.476 0.462 11.577 6 M_BML_00001 C6 C 0 6.289 0.593 10.212 7 M_BML_00001 BR4 BR 0 5.784 0.809 14.316 8 M_BML_00001 HO1 H 0 4.455 1.746 8.099 9 M_BML_00001 H2 H 0 3.444 2.177 10.250 10 M_BML_00001 H3 H 0 3.744 1.954 12.562 11 M_BML_00001 H5 H 0 7.250 0.028 11.918 12 M_BML_00001 H6 H 0 6.936 0.240 9.612 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BML_00001 O1 C1 SING 1 M_BML_00001 O1 HO1 SING 2 M_BML_00001 C1 C2 SING 3 M_BML_00001 C1 C6 DOUB 4 M_BML_00001 C2 C3 DOUB 5 M_BML_00001 C2 H2 SING 6 M_BML_00001 C3 C4 SING 7 M_BML_00001 C3 H3 SING 8 M_BML_00001 C4 C5 DOUB 9 M_BML_00001 C4 BR4 SING 10 M_BML_00001 C5 C6 SING 11 M_BML_00001 C5 H5 SING 12 M_BML_00001 C6 H6 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BML_00001 SMILES 'c1cc(ccc1O)Br' M_BML_00001 SMILES_CANONICAL 'c1cc(ccc1O)Br' M_BML_00001 InChI 'InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H' M_BML_00001 InChIKey GZFGOTFRPZRKDS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BML_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BMM_00001 # _pdbx_chem_comp_model.id M_BMM_00001 _pdbx_chem_comp_model.comp_id BMM # _pdbx_chem_comp_model_reference.model_id M_BMM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MBRMET10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BMM_00001 experiment_temperature 153.0 M_BMM_00001 publication_doi None M_BMM_00001 r_factor 11.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BMM_00001 C1 C 0 1.490 1.605 -0.797 1 M_BMM_00001 BR BR 0 0.691 1.605 0.886 2 M_BMM_00001 H11 H 0 2.116 0.707 -0.906 3 M_BMM_00001 H12 H 0 2.116 2.503 -0.906 4 M_BMM_00001 H13 H 0 0.711 1.605 -1.573 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BMM_00001 C1 BR SING 1 M_BMM_00001 C1 H11 SING 2 M_BMM_00001 C1 H12 SING 3 M_BMM_00001 C1 H13 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BMM_00001 SMILES CBr M_BMM_00001 SMILES_CANONICAL CBr M_BMM_00001 InChI InChI=1S/CH3Br/c1-2/h1H3 M_BMM_00001 InChIKey GZUXJHMPEANEGY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BMM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BNF_00001 # _pdbx_chem_comp_model.id M_BNF_00001 _pdbx_chem_comp_model.comp_id BNF # _pdbx_chem_comp_model_reference.model_id M_BNF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MOKVIS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BNF_00001 experiment_temperature 150.0 M_BNF_00001 publication_doi 10.1107/S0108270108037578 M_BNF_00001 r_factor 6.6 M_BNF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BNF_00001 C1 C 0 1.515 3.891 -0.211 1 M_BNF_00001 C2 C 0 1.054 4.540 0.920 2 M_BNF_00001 C3 C 0 1.559 4.199 2.166 3 M_BNF_00001 C4 C 0 2.511 3.205 2.278 4 M_BNF_00001 C5 C 0 2.973 2.536 1.151 5 M_BNF_00001 C6 C 0 2.470 2.891 -0.091 6 M_BNF_00001 C12 C 0 4.006 1.445 1.267 7 M_BNF_00001 N13 N 0 3.459 0.269 1.932 8 M_BNF_00001 C14 C 0 4.237 -0.671 2.448 9 M_BNF_00001 O16 O 0 5.470 -0.650 2.431 10 M_BNF_00001 H1 H 0 1.180 4.129 -1.066 11 M_BNF_00001 H2 H 0 0.393 5.218 0.844 12 M_BNF_00001 H3 H 0 1.249 4.649 2.943 13 M_BNF_00001 H4 H 0 2.854 2.976 3.134 14 M_BNF_00001 H6 H 0 2.783 2.444 -0.869 15 M_BNF_00001 H121 H 0 4.322 1.193 0.363 16 M_BNF_00001 H122 H 0 4.783 1.782 1.780 17 M_BNF_00001 H13 H 0 2.640 0.141 2.006 18 M_BNF_00001 H14 H 0 3.740 -1.385 2.867 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BNF_00001 C1 C2 SING 1 M_BNF_00001 C1 C6 DOUB 2 M_BNF_00001 C1 H1 SING 3 M_BNF_00001 C2 C3 DOUB 4 M_BNF_00001 C2 H2 SING 5 M_BNF_00001 C3 C4 SING 6 M_BNF_00001 C3 H3 SING 7 M_BNF_00001 C4 C5 DOUB 8 M_BNF_00001 C4 H4 SING 9 M_BNF_00001 C5 C6 SING 10 M_BNF_00001 C5 C12 SING 11 M_BNF_00001 C6 H6 SING 12 M_BNF_00001 C12 N13 SING 13 M_BNF_00001 C12 H121 SING 14 M_BNF_00001 C12 H122 SING 15 M_BNF_00001 N13 C14 SING 16 M_BNF_00001 N13 H13 SING 17 M_BNF_00001 C14 O16 DOUB 18 M_BNF_00001 C14 H14 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BNF_00001 SMILES 'c1ccc(cc1)CNC=O' M_BNF_00001 SMILES_CANONICAL 'c1ccc(cc1)CNC=O' M_BNF_00001 InChI 'InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)' M_BNF_00001 InChIKey IIBOGKHTXBPGEI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BNF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BNL_00001 # _pdbx_chem_comp_model.id M_BNL_00001 _pdbx_chem_comp_model.comp_id BNL # _pdbx_chem_comp_model_reference.model_id M_BNL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code APONUP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BNL_00001 experiment_temperature 200.0 M_BNL_00001 publication_doi 10.1021/ja106106d M_BNL_00001 r_factor 3.19 M_BNL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BNL_00001 C1 C 0 0.817 -0.108 8.706 1 M_BNL_00001 C2 C 0 2.095 -0.658 8.618 2 M_BNL_00001 C3 C 0 2.747 -0.939 9.826 3 M_BNL_00001 C4 C 0 2.157 -0.664 11.047 4 M_BNL_00001 C5 C 0 0.894 -0.106 11.108 5 M_BNL_00001 C6 C 0 0.223 0.161 9.930 6 M_BNL_00001 C12 C 0 4.608 -1.746 5.990 7 M_BNL_00001 C13 C 0 3.937 -1.478 4.812 8 M_BNL_00001 C14 C 0 2.674 -0.921 4.872 9 M_BNL_00001 C15 C 0 2.084 -0.646 6.093 10 M_BNL_00001 C16 C 0 2.736 -0.927 7.301 11 M_BNL_00001 C17 C 0 4.015 -1.477 7.214 12 M_BNL_00001 H1 H 0 0.340 0.089 7.907 13 M_BNL_00001 H3 H 0 3.614 -1.327 9.806 14 M_BNL_00001 H4 H 0 2.624 -0.860 11.851 15 M_BNL_00001 H5 H 0 0.493 0.089 11.946 16 M_BNL_00001 H6 H 0 -0.651 0.532 9.959 17 M_BNL_00001 H12 H 0 5.482 -2.117 5.960 18 M_BNL_00001 H13 H 0 4.339 -1.674 3.974 19 M_BNL_00001 H14 H 0 2.207 -0.725 4.069 20 M_BNL_00001 H15 H 0 1.217 -0.258 6.113 21 M_BNL_00001 H17 H 0 4.491 -1.673 8.012 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BNL_00001 C1 C2 DOUB 1 M_BNL_00001 C1 C6 SING 2 M_BNL_00001 C2 C3 SING 3 M_BNL_00001 C2 C16 SING 4 M_BNL_00001 C3 C4 DOUB 5 M_BNL_00001 C4 C5 SING 6 M_BNL_00001 C5 C6 DOUB 7 M_BNL_00001 C12 C13 DOUB 8 M_BNL_00001 C12 C17 SING 9 M_BNL_00001 C13 C14 SING 10 M_BNL_00001 C14 C15 DOUB 11 M_BNL_00001 C15 C16 SING 12 M_BNL_00001 C16 C17 DOUB 13 M_BNL_00001 C1 H1 SING 14 M_BNL_00001 C3 H3 SING 15 M_BNL_00001 C4 H4 SING 16 M_BNL_00001 C5 H5 SING 17 M_BNL_00001 C6 H6 SING 18 M_BNL_00001 C12 H12 SING 19 M_BNL_00001 C13 H13 SING 20 M_BNL_00001 C14 H14 SING 21 M_BNL_00001 C15 H15 SING 22 M_BNL_00001 C17 H17 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BNL_00001 SMILES 'c1ccc(cc1)c2ccccc2' M_BNL_00001 SMILES_CANONICAL 'c1ccc(cc1)c2ccccc2' M_BNL_00001 InChI 'InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H' M_BNL_00001 InChIKey ZUOUZKKEUPVFJK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BNL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BNS_00001 # _pdbx_chem_comp_model.id M_BNS_00001 _pdbx_chem_comp_model.comp_id BNS # _pdbx_chem_comp_model_reference.model_id M_BNS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FEYZOY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BNS_00001 experiment_temperature 295.0 M_BNS_00001 publication_doi '10.1016/0022-328X(87)80366-2' M_BNS_00001 r_factor 3.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BNS_00001 C1 C 0 2.796 6.886 -1.928 1 M_BNS_00001 C2 C 0 1.673 7.506 -1.426 2 M_BNS_00001 C3 C 0 1.077 6.994 -0.305 3 M_BNS_00001 C4 C 0 1.596 5.877 0.327 4 M_BNS_00001 S1 S 0 0.772 5.248 1.755 5 M_BNS_00001 O1 O 0 0.306 6.402 2.470 6 M_BNS_00001 O2 O 0 -0.287 4.397 1.253 7 M_BNS_00001 C5 C 0 2.739 5.282 -0.188 8 M_BNS_00001 C6 C 0 3.318 5.791 -1.324 9 M_BNS_00001 H1 H 0 3.208 7.224 -2.712 10 M_BNS_00001 H2 H 0 1.317 8.273 -1.858 11 M_BNS_00001 H3 H 0 0.287 7.410 0.043 12 M_BNS_00001 H5 H 0 3.124 4.517 0.235 13 M_BNS_00001 H6 H 0 4.086 5.380 -1.687 14 M_BNS_00001 O3 O 0 1.797 4.477 2.470 15 M_BNS_00001 H61 H 0 1.562 3.556 2.465 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BNS_00001 C1 C2 DOUB 1 M_BNS_00001 C1 C6 SING 2 M_BNS_00001 C1 H1 SING 3 M_BNS_00001 C2 C3 SING 4 M_BNS_00001 C2 H2 SING 5 M_BNS_00001 C3 C4 DOUB 6 M_BNS_00001 C3 H3 SING 7 M_BNS_00001 C4 S1 SING 8 M_BNS_00001 C4 C5 SING 9 M_BNS_00001 S1 O1 DOUB 10 M_BNS_00001 S1 O2 DOUB 11 M_BNS_00001 C5 C6 DOUB 12 M_BNS_00001 C5 H5 SING 13 M_BNS_00001 C6 H6 SING 14 M_BNS_00001 O3 S1 SING 15 M_BNS_00001 O3 H61 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BNS_00001 SMILES 'c1ccc(cc1)S(=O)(=O)O' M_BNS_00001 SMILES_CANONICAL 'c1ccc(cc1)S(=O)(=O)O' M_BNS_00001 InChI 'InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)' M_BNS_00001 InChIKey SRSXLGNVWSONIS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BNS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BNT_00001 # _pdbx_chem_comp_model.id M_BNT_00001 _pdbx_chem_comp_model.comp_id BNT # _pdbx_chem_comp_model_reference.model_id M_BNT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MIFWAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BNT_00001 experiment_temperature 295.0 M_BNT_00001 publication_doi 10.1107/S1600536801021353 M_BNT_00001 r_factor 2.44 M_BNT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BNT_00001 CAA C 0 1.057 4.900 8.744 1 M_BNT_00001 CAD C 0 -0.134 3.983 8.406 2 M_BNT_00001 CAC C 0 -0.529 4.121 6.955 3 M_BNT_00001 CAE C 0 0.135 2.540 8.803 4 M_BNT_00001 CAF C 0 1.221 1.816 8.072 5 M_BNT_00001 OAB O 0 1.929 2.402 7.273 6 M_BNT_00001 CAG C 0 1.440 0.377 8.373 7 M_BNT_00001 BRAH BR 0 2.835 -0.412 7.366 8 M_BNT_00001 CAL C 0 0.733 -0.313 9.265 9 M_BNT_00001 CAM C 0 0.931 -1.766 9.590 10 M_BNT_00001 CAK C 0 -0.332 0.415 10.022 11 M_BNT_00001 OAN O 0 -1.013 -0.177 10.825 12 M_BNT_00001 CAJ C 0 -0.526 1.859 9.745 13 M_BNT_00001 BRAI BR 0 -1.841 2.664 10.839 14 M_BNT_00001 HAA1 H 0 0.837 5.805 8.517 15 M_BNT_00001 HAA2 H 0 1.247 4.842 9.683 16 M_BNT_00001 HAA3 H 0 1.827 4.621 8.243 17 M_BNT_00001 HAD H 0 -0.894 4.290 8.941 18 M_BNT_00001 HAC1 H 0 -0.735 5.039 6.767 19 M_BNT_00001 HAC2 H 0 -1.302 3.579 6.781 20 M_BNT_00001 HAC3 H 0 0.197 3.834 6.397 21 M_BNT_00001 HAM1 H 0 1.813 -1.897 9.949 22 M_BNT_00001 HAM2 H 0 0.279 -2.042 10.239 23 M_BNT_00001 HAM3 H 0 0.830 -2.291 8.793 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BNT_00001 CAA CAD SING 1 M_BNT_00001 CAA HAA1 SING 2 M_BNT_00001 CAA HAA2 SING 3 M_BNT_00001 CAA HAA3 SING 4 M_BNT_00001 CAD CAC SING 5 M_BNT_00001 CAD CAE SING 6 M_BNT_00001 CAD HAD SING 7 M_BNT_00001 CAC HAC1 SING 8 M_BNT_00001 CAC HAC2 SING 9 M_BNT_00001 CAC HAC3 SING 10 M_BNT_00001 CAE CAF SING 11 M_BNT_00001 CAE CAJ DOUB 12 M_BNT_00001 CAF OAB DOUB 13 M_BNT_00001 CAF CAG SING 14 M_BNT_00001 CAG BRAH SING 15 M_BNT_00001 CAG CAL DOUB 16 M_BNT_00001 CAL CAM SING 17 M_BNT_00001 CAL CAK SING 18 M_BNT_00001 CAM HAM1 SING 19 M_BNT_00001 CAM HAM2 SING 20 M_BNT_00001 CAM HAM3 SING 21 M_BNT_00001 CAK OAN DOUB 22 M_BNT_00001 CAK CAJ SING 23 M_BNT_00001 CAJ BRAI SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BNT_00001 SMILES 'CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br' M_BNT_00001 SMILES_CANONICAL 'CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br' M_BNT_00001 InChI 'InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3' M_BNT_00001 InChIKey GHHZELQYJPWSMG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BNT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BNZ_00001 # _pdbx_chem_comp_model.id M_BNZ_00001 _pdbx_chem_comp_model.comp_id BNZ # _pdbx_chem_comp_model_reference.model_id M_BNZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UBEDEM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BNZ_00001 experiment_temperature 223.0 M_BNZ_00001 publication_doi 10.1021/cg200554f M_BNZ_00001 r_factor 1.07 M_BNZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BNZ_00001 C1 C 0 17.382 6.733 2.862 1 M_BNZ_00001 C2 C 0 16.261 6.117 2.376 2 M_BNZ_00001 C3 C 0 16.084 4.757 2.595 3 M_BNZ_00001 C4 C 0 17.033 4.031 3.288 4 M_BNZ_00001 C5 C 0 18.146 4.670 3.754 5 M_BNZ_00001 C6 C 0 18.319 6.008 3.542 6 M_BNZ_00001 H1 H 0 17.488 7.690 2.763 7 M_BNZ_00001 H2 H 0 15.554 6.622 1.951 8 M_BNZ_00001 H3 H 0 15.376 4.359 2.227 9 M_BNZ_00001 H4 H 0 16.925 2.939 3.346 10 M_BNZ_00001 H5 H 0 18.860 4.154 4.244 11 M_BNZ_00001 H6 H 0 19.021 6.446 3.971 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BNZ_00001 C1 C2 DOUB 1 M_BNZ_00001 C1 C6 SING 2 M_BNZ_00001 C1 H1 SING 3 M_BNZ_00001 C2 C3 SING 4 M_BNZ_00001 C2 H2 SING 5 M_BNZ_00001 C3 C4 DOUB 6 M_BNZ_00001 C3 H3 SING 7 M_BNZ_00001 C4 C5 SING 8 M_BNZ_00001 C4 H4 SING 9 M_BNZ_00001 C5 C6 DOUB 10 M_BNZ_00001 C5 H5 SING 11 M_BNZ_00001 C6 H6 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BNZ_00001 SMILES c1ccccc1 M_BNZ_00001 SMILES_CANONICAL c1ccccc1 M_BNZ_00001 InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H M_BNZ_00001 InChIKey UHOVQNZJYSORNB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BNZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BO3_00001 # _pdbx_chem_comp_model.id M_BO3_00001 _pdbx_chem_comp_model.comp_id BO3 # _pdbx_chem_comp_model_reference.model_id M_BO3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OSEXOA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BO3_00001 experiment_temperature 173.0 M_BO3_00001 publication_doi 10.1021/cg101489t M_BO3_00001 r_factor 2.84 M_BO3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BO3_00001 B B 0 -5.059 2.921 1.588 1 M_BO3_00001 O1 O 0 -3.875 2.251 1.587 2 M_BO3_00001 O2 O 0 -5.072 4.281 1.587 3 M_BO3_00001 O3 O 0 -6.231 2.230 1.587 4 M_BO3_00001 HO1 H 0 -3.101 2.795 1.568 5 M_BO3_00001 HO2 H 0 -5.930 4.679 1.568 6 M_BO3_00001 HO3 H 0 -6.147 1.288 1.568 7 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BO3_00001 B O1 SING 1 M_BO3_00001 B O2 SING 2 M_BO3_00001 B O3 SING 3 M_BO3_00001 O1 HO1 SING 4 M_BO3_00001 O2 HO2 SING 5 M_BO3_00001 O3 HO3 SING 6 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BO3_00001 SMILES 'B(O)(O)O' M_BO3_00001 SMILES_CANONICAL 'B(O)(O)O' M_BO3_00001 InChI 'InChI=1S/BH3O3/c2-1(3)4/h2-4H' M_BO3_00001 InChIKey KGBXLFKZBHKPEV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BO3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BO4_00001 # _pdbx_chem_comp_model.id M_BO4_00001 _pdbx_chem_comp_model.comp_id BO4 # _pdbx_chem_comp_model_reference.model_id M_BO4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OFATUM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BO4_00001 experiment_temperature 293.0 M_BO4_00001 publication_doi 10.1134/S1087659609030110 M_BO4_00001 r_factor 1.88 M_BO4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BO4_00001 B B -1 4.111 2.949 4.984 1 M_BO4_00001 O1 O 0 4.589 3.600 6.205 2 M_BO4_00001 O2 O 0 4.554 1.532 5.001 3 M_BO4_00001 O3 O 0 2.635 2.963 4.907 4 M_BO4_00001 O4 O 0 4.657 3.626 3.789 5 M_BO4_00001 HO1 H 0 4.141 4.254 6.365 6 M_BO4_00001 HO2 H 0 5.328 1.500 5.185 7 M_BO4_00001 HO3 H 0 2.353 2.545 5.547 8 M_BO4_00001 HO4 H 0 4.753 3.134 3.245 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BO4_00001 B O1 SING 1 M_BO4_00001 B O2 SING 2 M_BO4_00001 B O3 SING 3 M_BO4_00001 B O4 SING 4 M_BO4_00001 O1 HO1 SING 5 M_BO4_00001 O2 HO2 SING 6 M_BO4_00001 O3 HO3 SING 7 M_BO4_00001 O4 HO4 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BO4_00001 SMILES '[B-](O)(O)(O)O' M_BO4_00001 SMILES_CANONICAL '[B-](O)(O)(O)O' M_BO4_00001 InChI 'InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1' M_BO4_00001 InChIKey KCFLOKKYWBPKFN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BO4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BO7_00001 # _pdbx_chem_comp_model.id M_BO7_00001 _pdbx_chem_comp_model.comp_id BO7 # _pdbx_chem_comp_model_reference.model_id M_BO7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DMOXBA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BO7_00001 experiment_temperature 295.0 M_BO7_00001 publication_doi 10.1107/S0567740882004804 M_BO7_00001 r_factor 3.3 M_BO7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BO7_00001 O11 O 0 0.357 -0.471 3.923 1 M_BO7_00001 C12 C 0 -0.038 0.615 3.520 2 M_BO7_00001 C13 C 0 -0.919 0.759 2.333 3 M_BO7_00001 C18 C 0 -2.152 1.403 2.441 4 M_BO7_00001 O19 O 0 -2.466 1.862 3.687 5 M_BO7_00001 C22 C 0 -3.467 2.880 3.768 6 M_BO7_00001 C17 C 0 -3.012 1.485 1.342 7 M_BO7_00001 C16 C 0 -2.607 0.928 0.156 8 M_BO7_00001 C15 C 0 -1.385 0.290 0.015 9 M_BO7_00001 C14 C 0 -0.538 0.206 1.106 10 M_BO7_00001 O20 O 0 0.714 -0.344 1.087 11 M_BO7_00001 C21 C 0 1.183 -0.941 -0.132 12 M_BO7_00001 OXT O 0 0.343 1.702 4.159 13 M_BO7_00001 H17 H 0 -3.917 1.857 1.503 14 M_BO7_00001 H221 H 0 -3.597 2.990 4.633 15 M_BO7_00001 H222 H 0 -3.340 3.321 3.061 16 M_BO7_00001 H223 H 0 -4.501 2.410 3.530 17 M_BO7_00001 H16 H 0 -3.269 1.161 -0.648 18 M_BO7_00001 H15 H 0 -0.997 -0.161 -0.882 19 M_BO7_00001 H211 H 0 0.534 -1.785 -0.345 20 M_BO7_00001 H212 H 0 0.976 -0.286 -0.841 21 M_BO7_00001 H213 H 0 2.129 -1.312 0.097 22 M_BO7_00001 HOXT H 0 -0.128 2.517 3.943 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BO7_00001 O11 C12 DOUB 1 M_BO7_00001 C12 C13 SING 2 M_BO7_00001 C12 OXT SING 3 M_BO7_00001 C13 C18 SING 4 M_BO7_00001 C13 C14 DOUB 5 M_BO7_00001 C18 O19 SING 6 M_BO7_00001 C18 C17 DOUB 7 M_BO7_00001 O19 C22 SING 8 M_BO7_00001 C17 C16 SING 9 M_BO7_00001 C16 C15 DOUB 10 M_BO7_00001 C15 C14 SING 11 M_BO7_00001 C14 O20 SING 12 M_BO7_00001 O20 C21 SING 13 M_BO7_00001 C17 H17 SING 14 M_BO7_00001 C22 H221 SING 15 M_BO7_00001 C22 H222 SING 16 M_BO7_00001 C22 H223 SING 17 M_BO7_00001 C16 H16 SING 18 M_BO7_00001 C15 H15 SING 19 M_BO7_00001 C21 H211 SING 20 M_BO7_00001 C21 H212 SING 21 M_BO7_00001 C21 H213 SING 22 M_BO7_00001 OXT HOXT SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BO7_00001 SMILES 'COc1cccc(c1C(=O)O)OC' M_BO7_00001 SMILES_CANONICAL 'COc1cccc(c1C(=O)O)OC' M_BO7_00001 InChI 'InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)' M_BO7_00001 InChIKey MBIZFBDREVRUHY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BO7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BOG_00001 # _pdbx_chem_comp_model.id M_BOG_00001 _pdbx_chem_comp_model.comp_id BOG # _pdbx_chem_comp_model_reference.model_id M_BOG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WAGBUB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BOG_00001 experiment_temperature 123.0 M_BOG_00001 publication_doi '10.1016/S0008-6215(92)84232-H' M_BOG_00001 r_factor 3.8 M_BOG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BOG_00001 C1 C 0 1.609 1.339 9.500 1 M_BOG_00001 O1 O 0 2.722 1.657 10.276 2 M_BOG_00001 C2 C 0 1.444 2.399 8.430 3 M_BOG_00001 O2 O 0 1.114 3.652 9.013 4 M_BOG_00001 C3 C 0 0.337 1.969 7.477 5 M_BOG_00001 O3 O 0 0.264 2.915 6.408 6 M_BOG_00001 C4 C 0 0.598 0.576 6.926 7 M_BOG_00001 O4 O 0 -0.486 0.145 6.107 8 M_BOG_00001 C5 C 0 0.752 -0.384 8.105 9 M_BOG_00001 O5 O 0 1.847 0.063 8.915 10 M_BOG_00001 C6 C 0 1.083 -1.804 7.669 11 M_BOG_00001 O6 O 0 1.018 -2.701 8.776 12 M_BOG_00001 "C1'" C 0 2.624 1.144 11.605 13 M_BOG_00001 "C2'" C 0 3.858 1.463 12.370 14 M_BOG_00001 "C3'" C 0 3.712 1.303 13.857 15 M_BOG_00001 "C4'" C 0 4.948 1.590 14.683 16 M_BOG_00001 "C5'" C 0 4.728 1.526 16.174 17 M_BOG_00001 "C6'" C 0 5.929 1.811 17.035 18 M_BOG_00001 "C7'" C 0 5.665 1.798 18.516 19 M_BOG_00001 "C8'" C 0 6.853 2.082 19.390 20 M_BOG_00001 H1 H 0 0.790 1.310 10.055 21 M_BOG_00001 H2 H 0 2.262 2.427 7.914 22 M_BOG_00001 HO2 H 0 1.778 4.085 9.137 23 M_BOG_00001 H3 H 0 -0.525 1.931 7.934 24 M_BOG_00001 HO3 H 0 -0.368 3.080 6.241 25 M_BOG_00001 H4 H 0 1.427 0.620 6.425 26 M_BOG_00001 HO4 H 0 -0.524 0.703 5.405 27 M_BOG_00001 H5 H 0 -0.157 -0.352 8.668 28 M_BOG_00001 H61 H 0 0.454 -2.025 7.016 29 M_BOG_00001 H62 H 0 1.997 -1.896 7.159 30 M_BOG_00001 HO6 H 0 1.685 -2.952 9.015 31 M_BOG_00001 "H1'1" H 0 2.353 0.237 11.605 32 M_BOG_00001 "H1'2" H 0 1.778 1.719 12.136 33 M_BOG_00001 "H2'1" H 0 4.213 2.321 12.217 34 M_BOG_00001 "H2'2" H 0 4.652 0.780 12.177 35 M_BOG_00001 "H3'1" H 0 3.305 0.420 14.033 36 M_BOG_00001 "H3'2" H 0 2.916 2.047 14.134 37 M_BOG_00001 "H4'1" H 0 5.693 0.805 14.461 38 M_BOG_00001 "H4'2" H 0 5.327 2.438 14.461 39 M_BOG_00001 "H5'1" H 0 3.964 2.309 16.439 40 M_BOG_00001 "H5'2" H 0 4.312 0.647 16.398 41 M_BOG_00001 "H6'1" H 0 6.338 2.639 16.806 42 M_BOG_00001 "H6'2" H 0 6.771 1.018 16.888 43 M_BOG_00001 "H7'1" H 0 4.891 2.680 18.662 44 M_BOG_00001 "H7'2" H 0 5.285 0.935 18.724 45 M_BOG_00001 "H8'1" H 0 6.702 2.112 20.294 46 M_BOG_00001 "H8'2" H 0 7.291 2.959 19.233 47 M_BOG_00001 "H8'3" H 0 7.636 1.376 19.315 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BOG_00001 C1 O1 SING 1 M_BOG_00001 C1 C2 SING 2 M_BOG_00001 C1 O5 SING 3 M_BOG_00001 C1 H1 SING 4 M_BOG_00001 O1 "C1'" SING 5 M_BOG_00001 C2 O2 SING 6 M_BOG_00001 C2 C3 SING 7 M_BOG_00001 C2 H2 SING 8 M_BOG_00001 O2 HO2 SING 9 M_BOG_00001 C3 O3 SING 10 M_BOG_00001 C3 C4 SING 11 M_BOG_00001 C3 H3 SING 12 M_BOG_00001 O3 HO3 SING 13 M_BOG_00001 C4 O4 SING 14 M_BOG_00001 C4 C5 SING 15 M_BOG_00001 C4 H4 SING 16 M_BOG_00001 O4 HO4 SING 17 M_BOG_00001 C5 O5 SING 18 M_BOG_00001 C5 C6 SING 19 M_BOG_00001 C5 H5 SING 20 M_BOG_00001 C6 O6 SING 21 M_BOG_00001 C6 H61 SING 22 M_BOG_00001 C6 H62 SING 23 M_BOG_00001 O6 HO6 SING 24 M_BOG_00001 "C1'" "C2'" SING 25 M_BOG_00001 "C1'" "H1'1" SING 26 M_BOG_00001 "C1'" "H1'2" SING 27 M_BOG_00001 "C2'" "C3'" SING 28 M_BOG_00001 "C2'" "H2'1" SING 29 M_BOG_00001 "C2'" "H2'2" SING 30 M_BOG_00001 "C3'" "C4'" SING 31 M_BOG_00001 "C3'" "H3'1" SING 32 M_BOG_00001 "C3'" "H3'2" SING 33 M_BOG_00001 "C4'" "C5'" SING 34 M_BOG_00001 "C4'" "H4'1" SING 35 M_BOG_00001 "C4'" "H4'2" SING 36 M_BOG_00001 "C5'" "C6'" SING 37 M_BOG_00001 "C5'" "H5'1" SING 38 M_BOG_00001 "C5'" "H5'2" SING 39 M_BOG_00001 "C6'" "C7'" SING 40 M_BOG_00001 "C6'" "H6'1" SING 41 M_BOG_00001 "C6'" "H6'2" SING 42 M_BOG_00001 "C7'" "C8'" SING 43 M_BOG_00001 "C7'" "H7'1" SING 44 M_BOG_00001 "C7'" "H7'2" SING 45 M_BOG_00001 "C8'" "H8'1" SING 46 M_BOG_00001 "C8'" "H8'2" SING 47 M_BOG_00001 "C8'" "H8'3" SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BOG_00001 SMILES 'CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O' M_BOG_00001 SMILES_CANONICAL 'CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O' M_BOG_00001 InChI ;InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1 ; M_BOG_00001 InChIKey HEGSGKPQLMEBJL-RKQHYHRCSA-N # _pdbx_chem_comp_model_audit.model_id M_BOG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BOP_00001 # _pdbx_chem_comp_model.id M_BOP_00001 _pdbx_chem_comp_model.comp_id BOP # _pdbx_chem_comp_model_reference.model_id M_BOP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AYEBAH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BOP_00001 experiment_temperature 200.0 M_BOP_00001 publication_doi 10.1021/jo035882+ M_BOP_00001 r_factor 4.84 M_BOP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BOP_00001 C2 C 0 -3.079 3.995 4.451 1 M_BOP_00001 C3 C 0 -3.209 2.681 4.793 2 M_BOP_00001 C4 C 0 -4.432 2.216 5.285 3 M_BOP_00001 C5 C 0 -5.504 3.056 5.410 4 M_BOP_00001 C6 C 0 -5.400 4.423 5.004 5 M_BOP_00001 O1 O 0 -1.914 4.551 3.995 6 M_BOP_00001 C7 C 0 -0.685 3.649 3.916 7 M_BOP_00001 BR1 BR 0 -7.124 2.412 6.105 8 M_BOP_00001 C1 C 0 -4.147 4.844 4.563 9 M_BOP_00001 H3 H 0 -2.474 2.088 4.698 10 M_BOP_00001 H4 H 0 -4.521 1.304 5.537 11 M_BOP_00001 H6 H 0 -6.144 5.013 5.032 12 M_BOP_00001 H71 H 0 -0.541 3.216 4.784 13 M_BOP_00001 H72 H 0 0.101 4.186 3.684 14 M_BOP_00001 H73 H 0 -0.828 2.964 3.229 15 M_BOP_00001 H1 H 0 -4.029 5.758 4.332 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BOP_00001 C2 C3 DOUB 1 M_BOP_00001 C2 O1 SING 2 M_BOP_00001 C2 C1 SING 3 M_BOP_00001 C3 C4 SING 4 M_BOP_00001 C3 H3 SING 5 M_BOP_00001 C4 C5 DOUB 6 M_BOP_00001 C4 H4 SING 7 M_BOP_00001 C5 C6 SING 8 M_BOP_00001 C5 BR1 SING 9 M_BOP_00001 C6 C1 DOUB 10 M_BOP_00001 C6 H6 SING 11 M_BOP_00001 O1 C7 SING 12 M_BOP_00001 C7 H71 SING 13 M_BOP_00001 C7 H72 SING 14 M_BOP_00001 C7 H73 SING 15 M_BOP_00001 C1 H1 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BOP_00001 SMILES 'COc1ccc(cc1)Br' M_BOP_00001 SMILES_CANONICAL 'COc1ccc(cc1)Br' M_BOP_00001 InChI 'InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3' M_BOP_00001 InChIKey QJPJQTDYNZXKQF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BOP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BP4_00001 # _pdbx_chem_comp_model.id M_BP4_00001 _pdbx_chem_comp_model.comp_id BP4 # _pdbx_chem_comp_model_reference.model_id M_BP4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUZWEI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BP4_00001 experiment_temperature 150.0 M_BP4_00001 publication_doi 10.1107/S1600536810035828 M_BP4_00001 r_factor 3.8 M_BP4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BP4_00001 CA C 0 21.021 1.561 4.574 1 M_BP4_00001 C C 0 21.934 1.636 3.388 2 M_BP4_00001 O O 0 21.550 1.690 2.239 3 M_BP4_00001 C2 C 0 16.826 1.604 3.503 4 M_BP4_00001 C3 C 0 17.617 0.474 3.292 5 M_BP4_00001 C4 C 0 18.953 0.467 3.648 6 M_BP4_00001 C5 C 0 19.555 1.579 4.218 7 M_BP4_00001 C6 C 0 18.769 2.698 4.444 8 M_BP4_00001 C1 C 0 17.432 2.712 4.089 9 M_BP4_00001 C11 C 0 12.684 1.639 2.372 10 M_BP4_00001 C18 C 0 14.910 0.817 2.081 11 M_BP4_00001 C20 C 0 15.384 1.618 3.109 12 M_BP4_00001 C23 C 0 13.578 0.824 1.719 13 M_BP4_00001 C25 C 0 14.462 2.430 3.765 14 M_BP4_00001 C26 C 0 13.130 2.440 3.392 15 M_BP4_00001 HA1 H 0 21.214 2.326 5.173 16 M_BP4_00001 HA2 H 0 21.219 0.730 5.075 17 M_BP4_00001 O2 O 0 23.209 1.628 3.707 18 M_BP4_00001 H3 H 0 17.232 -0.301 2.899 19 M_BP4_00001 H4 H 0 19.470 -0.316 3.498 20 M_BP4_00001 H6 H 0 19.151 3.467 4.849 21 M_BP4_00001 H1 H 0 16.917 3.494 4.247 22 M_BP4_00001 H11 H 0 11.770 1.648 2.121 23 M_BP4_00001 H18 H 0 15.516 0.251 1.617 24 M_BP4_00001 H23 H 0 13.278 0.262 1.014 25 M_BP4_00001 H25 H 0 14.753 2.985 4.479 26 M_BP4_00001 H26 H 0 12.519 3.007 3.846 27 M_BP4_00001 H12 H 0 23.739 1.668 2.883 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BP4_00001 CA C SING 1 M_BP4_00001 CA C5 SING 2 M_BP4_00001 CA HA1 SING 3 M_BP4_00001 CA HA2 SING 4 M_BP4_00001 C O DOUB 5 M_BP4_00001 C O2 SING 6 M_BP4_00001 C2 C3 DOUB 7 M_BP4_00001 C2 C1 SING 8 M_BP4_00001 C2 C20 SING 9 M_BP4_00001 C3 C4 SING 10 M_BP4_00001 C3 H3 SING 11 M_BP4_00001 C4 C5 DOUB 12 M_BP4_00001 C4 H4 SING 13 M_BP4_00001 C5 C6 SING 14 M_BP4_00001 C6 C1 DOUB 15 M_BP4_00001 C6 H6 SING 16 M_BP4_00001 C1 H1 SING 17 M_BP4_00001 C11 C23 DOUB 18 M_BP4_00001 C11 C26 SING 19 M_BP4_00001 C11 H11 SING 20 M_BP4_00001 C18 C20 DOUB 21 M_BP4_00001 C18 C23 SING 22 M_BP4_00001 C18 H18 SING 23 M_BP4_00001 C20 C25 SING 24 M_BP4_00001 C23 H23 SING 25 M_BP4_00001 C25 C26 DOUB 26 M_BP4_00001 C25 H25 SING 27 M_BP4_00001 C26 H26 SING 28 M_BP4_00001 O2 H12 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BP4_00001 SMILES 'c1ccc(cc1)c2ccc(cc2)CC(=O)O' M_BP4_00001 SMILES_CANONICAL 'c1ccc(cc1)c2ccc(cc2)CC(=O)O' M_BP4_00001 InChI ;InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16) ; M_BP4_00001 InChIKey QRZAKQDHEVVFRX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BP4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BPZ_00001 # _pdbx_chem_comp_model.id M_BPZ_00001 _pdbx_chem_comp_model.comp_id BPZ # _pdbx_chem_comp_model_reference.model_id M_BPZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JIDPUH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BPZ_00001 experiment_temperature 295.0 M_BPZ_00001 publication_doi 10.1107/S0108270190004954 M_BPZ_00001 r_factor 3.6 M_BPZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BPZ_00001 O2 O 0 11.517 2.150 6.085 1 M_BPZ_00001 C16 C 0 10.483 1.893 6.952 2 M_BPZ_00001 C15 C 0 10.304 0.668 7.528 3 M_BPZ_00001 C14 C 0 9.245 0.460 8.406 4 M_BPZ_00001 C17 C 0 9.596 2.921 7.218 5 M_BPZ_00001 C18 C 0 8.544 2.700 8.092 6 M_BPZ_00001 C7 C 0 8.341 1.469 8.720 7 M_BPZ_00001 C5 C 0 7.133 1.238 9.652 8 M_BPZ_00001 C8 C 0 7.400 0.050 10.599 9 M_BPZ_00001 C1 C 0 6.289 -0.157 11.634 10 M_BPZ_00001 C4 C 0 6.913 2.472 10.549 11 M_BPZ_00001 C3 C 0 5.812 2.295 11.588 12 M_BPZ_00001 C2 C 0 6.082 1.081 12.474 13 M_BPZ_00001 C6 C 0 5.922 0.964 8.725 14 M_BPZ_00001 C13 C 0 5.074 1.985 8.310 15 M_BPZ_00001 C12 C 0 4.033 1.760 7.422 16 M_BPZ_00001 C11 C 0 3.805 0.496 6.926 17 M_BPZ_00001 O1 O 0 2.751 0.327 6.066 18 M_BPZ_00001 C10 C 0 4.640 -0.538 7.298 19 M_BPZ_00001 C9 C 0 5.684 -0.285 8.187 20 M_BPZ_00001 HO2 H 0 12.206 1.458 6.092 21 M_BPZ_00001 H15 H 0 10.936 -0.079 7.318 22 M_BPZ_00001 H14 H 0 9.133 -0.441 8.826 23 M_BPZ_00001 H17 H 0 9.714 3.814 6.784 24 M_BPZ_00001 H18 H 0 7.910 3.449 8.284 25 M_BPZ_00001 H8 H 0 8.261 0.209 11.081 26 M_BPZ_00001 H8A H 0 7.475 -0.781 10.047 27 M_BPZ_00001 H1 H 0 6.542 -0.917 12.232 28 M_BPZ_00001 H1A H 0 5.436 -0.375 11.160 29 M_BPZ_00001 H4 H 0 7.766 2.669 11.032 30 M_BPZ_00001 H4A H 0 6.675 3.248 9.963 31 M_BPZ_00001 H3 H 0 4.940 2.163 11.115 32 M_BPZ_00001 H3A H 0 5.762 3.116 12.156 33 M_BPZ_00001 H2 H 0 6.901 1.252 13.021 34 M_BPZ_00001 H2A H 0 5.301 0.937 13.082 35 M_BPZ_00001 H13 H 0 5.223 2.910 8.658 36 M_BPZ_00001 H12 H 0 3.446 2.519 7.141 37 M_BPZ_00001 HO1 H 0 2.576 -0.619 5.797 38 M_BPZ_00001 H10 H 0 4.499 -1.458 6.933 39 M_BPZ_00001 H9 H 0 6.292 -1.038 8.443 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BPZ_00001 O2 C16 SING 1 M_BPZ_00001 O2 HO2 SING 2 M_BPZ_00001 C16 C17 DOUB 3 M_BPZ_00001 C16 C15 SING 4 M_BPZ_00001 C15 C14 DOUB 5 M_BPZ_00001 C15 H15 SING 6 M_BPZ_00001 C14 C7 SING 7 M_BPZ_00001 C14 H14 SING 8 M_BPZ_00001 C17 C18 SING 9 M_BPZ_00001 C17 H17 SING 10 M_BPZ_00001 C18 C7 DOUB 11 M_BPZ_00001 C18 H18 SING 12 M_BPZ_00001 C7 C5 SING 13 M_BPZ_00001 C5 C6 SING 14 M_BPZ_00001 C5 C4 SING 15 M_BPZ_00001 C5 C8 SING 16 M_BPZ_00001 C8 C1 SING 17 M_BPZ_00001 C8 H8 SING 18 M_BPZ_00001 C8 H8A SING 19 M_BPZ_00001 C1 C2 SING 20 M_BPZ_00001 C1 H1 SING 21 M_BPZ_00001 C1 H1A SING 22 M_BPZ_00001 C3 C4 SING 23 M_BPZ_00001 C4 H4 SING 24 M_BPZ_00001 C4 H4A SING 25 M_BPZ_00001 C3 C2 SING 26 M_BPZ_00001 C3 H3 SING 27 M_BPZ_00001 C3 H3A SING 28 M_BPZ_00001 C2 H2 SING 29 M_BPZ_00001 C2 H2A SING 30 M_BPZ_00001 C13 C6 DOUB 31 M_BPZ_00001 C6 C9 SING 32 M_BPZ_00001 C13 C12 SING 33 M_BPZ_00001 C13 H13 SING 34 M_BPZ_00001 C12 C11 DOUB 35 M_BPZ_00001 C12 H12 SING 36 M_BPZ_00001 C11 O1 SING 37 M_BPZ_00001 C11 C10 SING 38 M_BPZ_00001 O1 HO1 SING 39 M_BPZ_00001 C9 C10 DOUB 40 M_BPZ_00001 C10 H10 SING 41 M_BPZ_00001 C9 H9 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BPZ_00001 SMILES 'c1cc(ccc1C2(CCCCC2)c3ccc(cc3)O)O' M_BPZ_00001 SMILES_CANONICAL 'c1cc(ccc1C2(CCCCC2)c3ccc(cc3)O)O' M_BPZ_00001 InChI ;InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2 ; M_BPZ_00001 InChIKey SDDLEVPIDBLVHC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BPZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BQ1_00001 # _pdbx_chem_comp_model.id M_BQ1_00001 _pdbx_chem_comp_model.comp_id BQ1 # _pdbx_chem_comp_model_reference.model_id M_BQ1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KIDWAW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BQ1_00001 experiment_temperature 296.0 M_BQ1_00001 publication_doi 10.1016/j.molstruc.2006.11.001 M_BQ1_00001 r_factor 3.64 M_BQ1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BQ1_00001 BR BR 0 -2.421 8.296 34.012 1 M_BQ1_00001 O02 O 0 3.644 8.412 29.021 2 M_BQ1_00001 O03 O 0 5.446 10.055 33.083 3 M_BQ1_00001 N04 N 0 3.358 10.722 27.635 4 M_BQ1_00001 N05 N 0 3.373 10.007 34.067 5 M_BQ1_00001 C06 C 0 4.756 8.999 29.695 6 M_BQ1_00001 C07 C 0 4.883 8.255 31.061 7 M_BQ1_00001 C08 C 0 4.411 10.495 29.876 8 M_BQ1_00001 C09 C 0 6.034 8.862 28.838 9 M_BQ1_00001 C10 C 0 3.825 8.693 32.066 10 M_BQ1_00001 C11 C 0 4.351 11.256 28.552 11 M_BQ1_00001 C12 C 0 4.982 6.738 31.005 12 M_BQ1_00001 C13 C 0 7.284 9.509 29.173 13 M_BQ1_00001 C14 C 0 5.943 8.233 27.631 14 M_BQ1_00001 C15 C 0 2.531 8.278 32.045 15 M_BQ1_00001 C16 C 0 8.320 9.521 28.177 16 M_BQ1_00001 C17 C 0 4.175 9.590 33.124 17 M_BQ1_00001 C18 C 0 4.147 5.903 30.292 18 M_BQ1_00001 C19 C 0 5.916 6.123 31.824 19 M_BQ1_00001 C20 C 0 6.977 8.227 26.694 20 M_BQ1_00001 C21 C 0 7.578 10.135 30.408 21 M_BQ1_00001 C22 C 0 1.609 8.708 33.023 22 M_BQ1_00001 C23 C 0 8.122 8.881 26.958 23 M_BQ1_00001 C24 C 0 2.079 9.567 34.031 24 M_BQ1_00001 C25 C 0 2.025 11.215 27.935 25 M_BQ1_00001 C26 C 0 3.708 11.000 26.229 26 M_BQ1_00001 C27 C 0 9.519 10.169 28.462 27 M_BQ1_00001 C28 C 0 4.229 4.541 30.399 28 M_BQ1_00001 C29 C 0 5.988 4.752 31.921 29 M_BQ1_00001 C30 C 0 8.781 10.738 30.646 30 M_BQ1_00001 C31 C 0 5.148 3.963 31.213 31 M_BQ1_00001 C32 C 0 9.724 10.762 29.652 32 M_BQ1_00001 C33 C 0 0.245 8.329 33.018 33 M_BQ1_00001 C34 C 0 1.174 10.027 35.015 34 M_BQ1_00001 C35 C 0 -0.577 8.800 33.987 35 M_BQ1_00001 C36 C 0 -0.124 9.656 34.993 36 M_BQ1_00001 C37 C 0 5.852 10.988 34.081 37 M_BQ1_00001 H02 H 0 3.371 8.955 28.510 38 M_BQ1_00001 H371 H 0 5.286 11.763 34.044 39 M_BQ1_00001 H372 H 0 6.763 11.248 33.924 40 M_BQ1_00001 H373 H 0 5.780 10.581 34.947 41 M_BQ1_00001 H111 H 0 5.222 11.220 28.128 42 M_BQ1_00001 H112 H 0 4.146 12.186 28.732 43 M_BQ1_00001 H251 H 0 1.756 10.901 28.801 44 M_BQ1_00001 H252 H 0 1.409 10.893 27.272 45 M_BQ1_00001 H253 H 0 2.029 12.174 27.927 46 M_BQ1_00001 H261 H 0 4.572 10.629 26.034 47 M_BQ1_00001 H262 H 0 3.052 10.603 25.652 48 M_BQ1_00001 H263 H 0 3.728 11.948 26.085 49 M_BQ1_00001 H07 H 0 5.736 8.555 31.437 50 M_BQ1_00001 H081 H 0 5.080 10.907 30.447 51 M_BQ1_00001 H082 H 0 3.554 10.570 30.323 52 M_BQ1_00001 H14 H 0 5.154 7.789 27.421 53 M_BQ1_00001 H15 H 0 2.248 7.701 31.372 54 M_BQ1_00001 H18 H 0 3.511 6.275 29.726 55 M_BQ1_00001 H19 H 0 6.504 6.646 32.318 56 M_BQ1_00001 H21 H 0 6.932 10.135 31.077 57 M_BQ1_00001 H20 H 0 6.875 7.772 25.888 58 M_BQ1_00001 H23 H 0 8.794 8.905 26.314 59 M_BQ1_00001 H27 H 0 10.190 10.193 27.818 60 M_BQ1_00001 H28 H 0 3.649 4.006 29.908 61 M_BQ1_00001 H29 H 0 6.620 4.362 32.482 62 M_BQ1_00001 H30 H 0 8.956 11.127 31.474 63 M_BQ1_00001 H33 H 0 -0.083 7.765 32.359 64 M_BQ1_00001 H34 H 0 1.477 10.593 35.686 65 M_BQ1_00001 H32 H 0 10.530 11.200 29.802 66 M_BQ1_00001 H31 H 0 5.200 3.037 31.281 67 M_BQ1_00001 H36 H 0 -0.711 9.968 35.643 68 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BQ1_00001 BR C35 SING 1 M_BQ1_00001 O02 C06 SING 2 M_BQ1_00001 O03 C17 SING 3 M_BQ1_00001 O03 C37 SING 4 M_BQ1_00001 N04 C11 SING 5 M_BQ1_00001 N04 C25 SING 6 M_BQ1_00001 N04 C26 SING 7 M_BQ1_00001 N05 C17 DOUB 8 M_BQ1_00001 N05 C24 SING 9 M_BQ1_00001 C06 C07 SING 10 M_BQ1_00001 C06 C08 SING 11 M_BQ1_00001 C06 C09 SING 12 M_BQ1_00001 C07 C10 SING 13 M_BQ1_00001 C07 C12 SING 14 M_BQ1_00001 C08 C11 SING 15 M_BQ1_00001 C09 C13 SING 16 M_BQ1_00001 C09 C14 DOUB 17 M_BQ1_00001 C10 C15 DOUB 18 M_BQ1_00001 C10 C17 SING 19 M_BQ1_00001 C12 C18 SING 20 M_BQ1_00001 C12 C19 DOUB 21 M_BQ1_00001 C13 C16 DOUB 22 M_BQ1_00001 C13 C21 SING 23 M_BQ1_00001 C14 C20 SING 24 M_BQ1_00001 C15 C22 SING 25 M_BQ1_00001 C16 C23 SING 26 M_BQ1_00001 C16 C27 SING 27 M_BQ1_00001 C18 C28 DOUB 28 M_BQ1_00001 C19 C29 SING 29 M_BQ1_00001 C20 C23 DOUB 30 M_BQ1_00001 C21 C30 DOUB 31 M_BQ1_00001 C22 C24 SING 32 M_BQ1_00001 C22 C33 DOUB 33 M_BQ1_00001 C24 C34 DOUB 34 M_BQ1_00001 C27 C32 DOUB 35 M_BQ1_00001 C28 C31 SING 36 M_BQ1_00001 C29 C31 DOUB 37 M_BQ1_00001 C30 C32 SING 38 M_BQ1_00001 C33 C35 SING 39 M_BQ1_00001 C34 C36 SING 40 M_BQ1_00001 C35 C36 DOUB 41 M_BQ1_00001 O02 H02 SING 42 M_BQ1_00001 C37 H371 SING 43 M_BQ1_00001 C37 H372 SING 44 M_BQ1_00001 C37 H373 SING 45 M_BQ1_00001 C11 H111 SING 46 M_BQ1_00001 C11 H112 SING 47 M_BQ1_00001 C25 H251 SING 48 M_BQ1_00001 C25 H252 SING 49 M_BQ1_00001 C25 H253 SING 50 M_BQ1_00001 C26 H261 SING 51 M_BQ1_00001 C26 H262 SING 52 M_BQ1_00001 C26 H263 SING 53 M_BQ1_00001 C07 H07 SING 54 M_BQ1_00001 C08 H081 SING 55 M_BQ1_00001 C08 H082 SING 56 M_BQ1_00001 C14 H14 SING 57 M_BQ1_00001 C15 H15 SING 58 M_BQ1_00001 C18 H18 SING 59 M_BQ1_00001 C19 H19 SING 60 M_BQ1_00001 C21 H21 SING 61 M_BQ1_00001 C20 H20 SING 62 M_BQ1_00001 C23 H23 SING 63 M_BQ1_00001 C27 H27 SING 64 M_BQ1_00001 C28 H28 SING 65 M_BQ1_00001 C29 H29 SING 66 M_BQ1_00001 C30 H30 SING 67 M_BQ1_00001 C33 H33 SING 68 M_BQ1_00001 C34 H34 SING 69 M_BQ1_00001 C32 H32 SING 70 M_BQ1_00001 C31 H31 SING 71 M_BQ1_00001 C36 H36 SING 72 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BQ1_00001 SMILES 'CN(C)CCC(c1cccc2c1cccc2)(C(c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O' M_BQ1_00001 SMILES_CANONICAL 'CN(C)CC[C@@](c1cccc2c1cccc2)([C@H](c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O' M_BQ1_00001 InChI ;InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 ; M_BQ1_00001 InChIKey QUIJNHUBAXPXFS-XLJNKUFUSA-N # _pdbx_chem_comp_model_audit.model_id M_BQ1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BR8_00001 # _pdbx_chem_comp_model.id M_BR8_00001 _pdbx_chem_comp_model.comp_id BR8 # _pdbx_chem_comp_model_reference.model_id M_BR8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EFOZAB04 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BR8_00001 experiment_temperature 100.0 M_BR8_00001 publication_doi 10.1107/S0108768111002412 M_BR8_00001 r_factor 2.7 M_BR8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BR8_00001 N1 N 0 -2.523 1.666 4.521 1 M_BR8_00001 C2 C 0 -1.714 0.598 4.207 2 M_BR8_00001 O2 O 0 -0.830 0.228 4.976 3 M_BR8_00001 N3 N 0 -1.935 -0.052 3.015 4 M_BR8_00001 C4 C 0 -2.934 0.257 2.125 5 M_BR8_00001 O4 O 0 -3.139 -0.466 1.160 6 M_BR8_00001 C5 C 0 -3.717 1.510 2.382 7 M_BR8_00001 C6 C 0 -3.550 2.136 3.740 8 M_BR8_00001 O8 O 0 -4.266 3.049 4.132 9 M_BR8_00001 H1 H 0 -2.408 2.136 5.406 10 M_BR8_00001 H3 H 0 -1.349 -0.842 2.791 11 M_BR8_00001 H51C H 0 -3.487 2.271 1.634 12 M_BR8_00001 H52C H 0 -4.783 1.299 2.266 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BR8_00001 N1 C2 SING 1 M_BR8_00001 N1 C6 SING 2 M_BR8_00001 C2 O2 DOUB 3 M_BR8_00001 C2 N3 SING 4 M_BR8_00001 N3 C4 SING 5 M_BR8_00001 C4 O4 DOUB 6 M_BR8_00001 C4 C5 SING 7 M_BR8_00001 C5 C6 SING 8 M_BR8_00001 C6 O8 DOUB 9 M_BR8_00001 N1 H1 SING 10 M_BR8_00001 N3 H3 SING 11 M_BR8_00001 C5 H51C SING 12 M_BR8_00001 C5 H52C SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BR8_00001 SMILES 'C1C(=O)NC(=O)NC1=O' M_BR8_00001 SMILES_CANONICAL 'C1C(=O)NC(=O)NC1=O' M_BR8_00001 InChI 'InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)' M_BR8_00001 InChIKey HNYOPLTXPVRDBG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BR8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BRB_00001 # _pdbx_chem_comp_model.id M_BRB_00001 _pdbx_chem_comp_model.comp_id BRB # _pdbx_chem_comp_model_reference.model_id M_BRB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IJUXEQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BRB_00001 experiment_temperature 133.0 M_BRB_00001 publication_doi None M_BRB_00001 r_factor 4.23 M_BRB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BRB_00001 C1 C 0 -1.496 1.988 2.428 1 M_BRB_00001 C2 C 0 -1.871 2.500 3.659 2 M_BRB_00001 C3 C 0 -1.079 3.409 4.356 3 M_BRB_00001 C4 C 0 0.128 3.810 3.781 4 M_BRB_00001 C5 C 0 0.536 3.333 2.553 5 M_BRB_00001 C6 C 0 -0.280 2.411 1.883 6 M_BRB_00001 C7 C 0 -2.358 0.965 1.750 7 M_BRB_00001 BR4 BR 0 1.221 5.015 4.750 8 M_BRB_00001 O1 O 0 -2.435 1.137 0.335 9 M_BRB_00001 H2 H 0 -2.677 2.227 4.032 10 M_BRB_00001 H3 H 0 -1.348 3.740 5.182 11 M_BRB_00001 H5 H 0 1.338 3.618 2.176 12 M_BRB_00001 H6 H 0 -0.007 2.074 1.060 13 M_BRB_00001 H71 H 0 -3.253 1.014 2.121 14 M_BRB_00001 H72 H 0 -2.007 0.082 1.940 15 M_BRB_00001 HO1 H 0 -2.636 1.735 0.238 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BRB_00001 C1 C2 DOUB 1 M_BRB_00001 C1 C6 SING 2 M_BRB_00001 C1 C7 SING 3 M_BRB_00001 C2 C3 SING 4 M_BRB_00001 C2 H2 SING 5 M_BRB_00001 C3 C4 DOUB 6 M_BRB_00001 C3 H3 SING 7 M_BRB_00001 C4 C5 SING 8 M_BRB_00001 C4 BR4 SING 9 M_BRB_00001 C5 C6 DOUB 10 M_BRB_00001 C5 H5 SING 11 M_BRB_00001 C6 H6 SING 12 M_BRB_00001 C7 O1 SING 13 M_BRB_00001 C7 H71 SING 14 M_BRB_00001 C7 H72 SING 15 M_BRB_00001 O1 HO1 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BRB_00001 SMILES 'c1cc(ccc1CO)Br' M_BRB_00001 SMILES_CANONICAL 'c1cc(ccc1CO)Br' M_BRB_00001 InChI 'InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2' M_BRB_00001 InChIKey VEDDBHYQWFOITD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BRB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BRC_00001 # _pdbx_chem_comp_model.id M_BRC_00001 _pdbx_chem_comp_model.comp_id BRC # _pdbx_chem_comp_model_reference.model_id M_BRC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUNMUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BRC_00001 experiment_temperature 203.0 M_BRC_00001 publication_doi 10.1021/ja027845q M_BRC_00001 r_factor 3.7 M_BRC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BRC_00001 C1 C 0 2.499 10.463 -5.717 1 M_BRC_00001 OE1 O 0 1.879 10.922 -6.640 2 M_BRC_00001 OE2 O 0 3.670 10.929 -5.337 3 M_BRC_00001 C2 C 0 2.046 9.312 -4.874 4 M_BRC_00001 C3 C 0 0.561 9.016 -4.956 5 M_BRC_00001 C4 C 0 0.178 7.808 -4.140 6 M_BRC_00001 C5 C 0 -1.319 7.517 -4.123 7 M_BRC_00001 C6 C 0 -1.668 6.244 -3.383 8 M_BRC_00001 C7 C 0 -3.157 6.023 -3.206 9 M_BRC_00001 C8 C 0 -3.496 4.667 -2.591 10 M_BRC_00001 C9 C 0 -4.977 4.454 -2.377 11 M_BRC_00001 C10 C 0 -5.291 3.122 -1.715 12 M_BRC_00001 C11 C 0 -6.782 2.892 -1.518 13 M_BRC_00001 C12 C 0 -7.012 1.571 -0.838 14 M_BRC_00001 BR1 BR 0 -8.906 1.184 -0.585 15 M_BRC_00001 HO2 H 0 4.121 11.478 -5.971 16 M_BRC_00001 H21 H 0 2.304 9.466 -3.950 17 M_BRC_00001 H22 H 0 2.626 8.543 -5.161 18 M_BRC_00001 H31 H 0 0.131 9.823 -4.626 19 M_BRC_00001 H32 H 0 0.271 8.969 -5.905 20 M_BRC_00001 H41 H 0 0.592 6.979 -4.460 21 M_BRC_00001 H42 H 0 0.472 7.915 -3.224 22 M_BRC_00001 H51 H 0 -1.699 8.366 -3.668 23 M_BRC_00001 H52 H 0 -1.557 7.585 -4.956 24 M_BRC_00001 H61 H 0 -1.188 6.294 -2.496 25 M_BRC_00001 H62 H 0 -1.315 5.556 -3.865 26 M_BRC_00001 H71 H 0 -3.543 6.697 -2.701 27 M_BRC_00001 H72 H 0 -3.596 6.100 -4.088 28 M_BRC_00001 H81 H 0 -3.151 4.048 -3.193 29 M_BRC_00001 H82 H 0 -3.059 4.594 -1.748 30 M_BRC_00001 H91 H 0 -5.416 4.597 -3.231 31 M_BRC_00001 H92 H 0 -5.360 5.225 -1.909 32 M_BRC_00001 H101 H 0 -4.927 2.357 -2.280 33 M_BRC_00001 H102 H 0 -4.898 2.911 -0.753 34 M_BRC_00001 H111 H 0 -7.227 3.654 -0.983 35 M_BRC_00001 H112 H 0 -7.217 2.835 -2.510 36 M_BRC_00001 H121 H 0 -6.759 0.828 -1.366 37 M_BRC_00001 H122 H 0 -6.798 1.505 0.193 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BRC_00001 C1 OE1 DOUB 1 M_BRC_00001 C1 OE2 SING 2 M_BRC_00001 C1 C2 SING 3 M_BRC_00001 OE2 HO2 SING 4 M_BRC_00001 C2 C3 SING 5 M_BRC_00001 C2 H21 SING 6 M_BRC_00001 C2 H22 SING 7 M_BRC_00001 C3 C4 SING 8 M_BRC_00001 C3 H31 SING 9 M_BRC_00001 C3 H32 SING 10 M_BRC_00001 C4 C5 SING 11 M_BRC_00001 C4 H41 SING 12 M_BRC_00001 C4 H42 SING 13 M_BRC_00001 C5 C6 SING 14 M_BRC_00001 C5 H51 SING 15 M_BRC_00001 C5 H52 SING 16 M_BRC_00001 C6 C7 SING 17 M_BRC_00001 C6 H61 SING 18 M_BRC_00001 C6 H62 SING 19 M_BRC_00001 C7 C8 SING 20 M_BRC_00001 C7 H71 SING 21 M_BRC_00001 C7 H72 SING 22 M_BRC_00001 C8 C9 SING 23 M_BRC_00001 C8 H81 SING 24 M_BRC_00001 C8 H82 SING 25 M_BRC_00001 C9 C10 SING 26 M_BRC_00001 C9 H91 SING 27 M_BRC_00001 C9 H92 SING 28 M_BRC_00001 C10 C11 SING 29 M_BRC_00001 C10 H101 SING 30 M_BRC_00001 C10 H102 SING 31 M_BRC_00001 C11 C12 SING 32 M_BRC_00001 C11 H111 SING 33 M_BRC_00001 C11 H112 SING 34 M_BRC_00001 C12 BR1 SING 35 M_BRC_00001 C12 H121 SING 36 M_BRC_00001 C12 H122 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BRC_00001 SMILES 'C(CCCCCC(=O)O)CCCCCBr' M_BRC_00001 SMILES_CANONICAL 'C(CCCCCC(=O)O)CCCCCBr' M_BRC_00001 InChI 'InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)' M_BRC_00001 InChIKey YYKBWYBUCFHYPR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BRC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BRV_00001 # _pdbx_chem_comp_model.id M_BRV_00001 _pdbx_chem_comp_model.comp_id BRV # _pdbx_chem_comp_model_reference.model_id M_BRV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BOTVUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BRV_00001 experiment_temperature 100.0 M_BRV_00001 publication_doi 10.1107/S0108270109013195 M_BRV_00001 r_factor 2.58 M_BRV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BRV_00001 C10 C 0 11.467 10.456 21.404 1 M_BRV_00001 C7 C 0 6.610 11.473 20.557 2 M_BRV_00001 C5 C 0 8.325 9.589 23.400 3 M_BRV_00001 C4 C 0 9.663 9.736 22.987 4 M_BRV_00001 C3 C 0 10.036 10.424 21.848 5 M_BRV_00001 C2 C 0 9.050 11.015 21.064 6 M_BRV_00001 N13 N 0 7.983 8.931 24.541 7 M_BRV_00001 BR1 BR 0 9.521 12.039 19.535 8 M_BRV_00001 BR2 BR 0 10.989 8.832 24.007 9 M_BRV_00001 BR3 BR 0 5.544 9.951 22.972 10 M_BRV_00001 C1 C 0 7.717 10.874 21.401 11 M_BRV_00001 C6 C 0 7.379 10.178 22.549 12 M_BRV_00001 O8 O 0 6.297 10.725 19.525 13 M_BRV_00001 O9 O 0 6.078 12.523 20.847 14 M_BRV_00001 O11 O 0 11.886 9.669 20.572 15 M_BRV_00001 O12 O 0 12.192 11.375 21.978 16 M_BRV_00001 HN13 H 0 8.593 8.530 25.013 17 M_BRV_00001 HN1A H 0 7.141 8.667 24.500 18 M_BRV_00001 HO8 H 0 5.686 11.025 19.209 19 M_BRV_00001 HO12 H 0 12.906 11.209 21.796 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BRV_00001 C10 C3 SING 1 M_BRV_00001 C10 O11 DOUB 2 M_BRV_00001 C10 O12 SING 3 M_BRV_00001 C7 C1 SING 4 M_BRV_00001 C7 O8 SING 5 M_BRV_00001 C7 O9 DOUB 6 M_BRV_00001 C5 C4 DOUB 7 M_BRV_00001 C5 N13 SING 8 M_BRV_00001 C5 C6 SING 9 M_BRV_00001 C4 C3 SING 10 M_BRV_00001 C4 BR2 SING 11 M_BRV_00001 C3 C2 DOUB 12 M_BRV_00001 C2 BR1 SING 13 M_BRV_00001 C2 C1 SING 14 M_BRV_00001 BR3 C6 SING 15 M_BRV_00001 C1 C6 DOUB 16 M_BRV_00001 N13 HN13 SING 17 M_BRV_00001 N13 HN1A SING 18 M_BRV_00001 O8 HO8 SING 19 M_BRV_00001 O12 HO12 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BRV_00001 SMILES 'c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O' M_BRV_00001 SMILES_CANONICAL 'c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O' M_BRV_00001 InChI ;InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16) ; M_BRV_00001 InChIKey KGKQFJKPOZCZLD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BRV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BS4_00001 # _pdbx_chem_comp_model.id M_BS4_00001 _pdbx_chem_comp_model.comp_id BS4 # _pdbx_chem_comp_model_reference.model_id M_BS4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DAWRAU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BS4_00001 experiment_temperature 295.0 M_BS4_00001 publication_doi None M_BS4_00001 r_factor 3.8 M_BS4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BS4_00001 NAA N 0 8.888 -3.300 0.968 1 M_BS4_00001 OAB O 0 10.972 2.652 2.048 2 M_BS4_00001 OAC O 0 8.597 1.403 5.374 3 M_BS4_00001 OAD O 0 8.296 2.713 3.301 4 M_BS4_00001 CAE C 0 15.050 4.515 4.284 5 M_BS4_00001 CAF C 0 14.915 3.840 3.096 6 M_BS4_00001 CAG C 0 13.961 4.624 5.150 7 M_BS4_00001 CAH C 0 13.707 3.259 2.730 8 M_BS4_00001 CAI C 0 12.760 4.019 4.823 9 M_BS4_00001 CAJ C 0 8.732 -0.913 1.045 10 M_BS4_00001 CAK C 0 9.281 -2.141 3.041 11 M_BS4_00001 CAL C 0 8.784 0.273 1.759 12 M_BS4_00001 CAM C 0 9.320 -0.959 3.756 13 M_BS4_00001 NAN N 0 10.565 2.246 4.243 14 M_BS4_00001 CAO C 0 11.343 2.719 3.211 15 M_BS4_00001 CAP C 0 8.972 -2.134 1.692 16 M_BS4_00001 CAQ C 0 12.631 3.347 3.608 17 M_BS4_00001 CAR C 0 9.058 0.249 3.115 18 M_BS4_00001 SAS S 0 9.009 1.713 4.054 19 M_BS4_00001 HNAA H 0 8.854 -4.178 1.410 20 M_BS4_00001 HNAB H 0 8.745 -3.247 0.032 21 M_BS4_00001 HAE H 0 15.989 4.980 4.615 22 M_BS4_00001 HAF H 0 15.810 3.668 2.371 23 M_BS4_00001 HAG H 0 14.016 5.077 6.089 24 M_BS4_00001 HAH H 0 13.550 2.704 1.955 25 M_BS4_00001 HAI H 0 11.903 4.235 5.223 26 M_BS4_00001 HAJ H 0 8.572 -0.955 0.000 27 M_BS4_00001 HAK H 0 9.453 -3.004 3.429 28 M_BS4_00001 HAL H 0 8.654 1.190 1.314 29 M_BS4_00001 HAM H 0 9.641 -1.004 4.711 30 M_BS4_00001 HNAN H 0 10.908 2.105 5.031 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BS4_00001 NAA CAP SING 1 M_BS4_00001 OAB CAO DOUB 2 M_BS4_00001 OAC SAS DOUB 3 M_BS4_00001 OAD SAS DOUB 4 M_BS4_00001 CAE CAF DOUB 5 M_BS4_00001 CAE CAG SING 6 M_BS4_00001 CAF CAH SING 7 M_BS4_00001 CAG CAI DOUB 8 M_BS4_00001 CAH CAQ DOUB 9 M_BS4_00001 CAI CAQ SING 10 M_BS4_00001 CAJ CAL DOUB 11 M_BS4_00001 CAJ CAP SING 12 M_BS4_00001 CAK CAM SING 13 M_BS4_00001 CAK CAP DOUB 14 M_BS4_00001 CAL CAR SING 15 M_BS4_00001 CAM CAR DOUB 16 M_BS4_00001 NAN CAO SING 17 M_BS4_00001 NAN SAS SING 18 M_BS4_00001 CAO CAQ SING 19 M_BS4_00001 CAR SAS SING 20 M_BS4_00001 NAA HNAA SING 21 M_BS4_00001 NAA HNAB SING 22 M_BS4_00001 CAE HAE SING 23 M_BS4_00001 CAF HAF SING 24 M_BS4_00001 CAG HAG SING 25 M_BS4_00001 CAH HAH SING 26 M_BS4_00001 CAI HAI SING 27 M_BS4_00001 CAJ HAJ SING 28 M_BS4_00001 CAK HAK SING 29 M_BS4_00001 CAL HAL SING 30 M_BS4_00001 CAM HAM SING 31 M_BS4_00001 NAN HNAN SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BS4_00001 SMILES 'c1ccc(cc1)C(=O)NS(=O)(=O)c2ccc(cc2)N' M_BS4_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)NS(=O)(=O)c2ccc(cc2)N' M_BS4_00001 InChI ;InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16) ; M_BS4_00001 InChIKey PBCZLFBEBARBBI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BS4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BSO_00001 # _pdbx_chem_comp_model.id M_BSO_00001 _pdbx_chem_comp_model.comp_id BSO # _pdbx_chem_comp_model_reference.model_id M_BSO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIOTNE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BSO_00001 experiment_temperature 295.0 M_BSO_00001 publication_doi None M_BSO_00001 r_factor 8.5 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BSO_00001 C11 C 0 3.938 -1.902 4.511 1 M_BSO_00001 O11 O 0 5.149 -1.861 3.998 2 M_BSO_00001 O12 O 0 3.746 -2.032 5.694 3 M_BSO_00001 C10 C 0 2.839 -2.016 3.495 4 M_BSO_00001 C9 C 0 3.147 -1.447 2.118 5 M_BSO_00001 C8 C 0 1.897 -1.280 1.298 6 M_BSO_00001 C7 C 0 2.109 -0.815 -0.147 7 M_BSO_00001 C2 C 0 2.723 0.594 -0.271 8 M_BSO_00001 S1 S 0 1.620 1.894 0.417 9 M_BSO_00001 C6 C 0 2.631 3.136 -0.379 10 M_BSO_00001 C5 C 0 2.991 2.618 -1.763 11 M_BSO_00001 N1 N 0 1.936 2.944 -2.747 12 M_BSO_00001 C3 C 0 1.316 1.845 -3.221 13 M_BSO_00001 O3 O 0 0.417 1.836 -4.065 14 M_BSO_00001 N2 N 0 1.821 0.748 -2.603 15 M_BSO_00001 C4 C 0 2.932 1.066 -1.717 16 M_BSO_00001 O10 O 0 1.837 2.012 1.908 17 M_BSO_00001 H11 H 0 5.791 -1.948 4.693 18 M_BSO_00001 H101 H 0 2.602 -3.083 3.374 19 M_BSO_00001 H102 H 0 1.959 -1.487 3.890 20 M_BSO_00001 H9C1 H 0 3.631 -0.466 2.236 21 M_BSO_00001 H9C2 H 0 3.829 -2.132 1.593 22 M_BSO_00001 H8C1 H 0 1.259 -0.538 1.802 23 M_BSO_00001 H8C2 H 0 1.379 -2.250 1.269 24 M_BSO_00001 H7C1 H 0 2.780 -1.530 -0.645 25 M_BSO_00001 H7C2 H 0 1.133 -0.812 -0.656 26 M_BSO_00001 H2 H 0 3.668 0.648 0.289 27 M_BSO_00001 H6C1 H 0 3.546 3.307 0.207 28 M_BSO_00001 H6C2 H 0 2.070 4.078 -0.465 29 M_BSO_00001 H5 H 0 3.983 2.969 -2.083 30 M_BSO_00001 H1 H 0 1.707 3.876 -3.029 31 M_BSO_00001 HA H 0 1.470 -0.178 -2.742 32 M_BSO_00001 H4 H 0 3.873 0.653 -2.108 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BSO_00001 C11 O11 SING 1 M_BSO_00001 C11 O12 DOUB 2 M_BSO_00001 C11 C10 SING 3 M_BSO_00001 O11 H11 SING 4 M_BSO_00001 C10 C9 SING 5 M_BSO_00001 C10 H101 SING 6 M_BSO_00001 C10 H102 SING 7 M_BSO_00001 C9 C8 SING 8 M_BSO_00001 C9 H9C1 SING 9 M_BSO_00001 C9 H9C2 SING 10 M_BSO_00001 C8 C7 SING 11 M_BSO_00001 C8 H8C1 SING 12 M_BSO_00001 C8 H8C2 SING 13 M_BSO_00001 C7 C2 SING 14 M_BSO_00001 C7 H7C1 SING 15 M_BSO_00001 C7 H7C2 SING 16 M_BSO_00001 C2 S1 SING 17 M_BSO_00001 C2 C4 SING 18 M_BSO_00001 C2 H2 SING 19 M_BSO_00001 S1 C6 SING 20 M_BSO_00001 S1 O10 DOUB 21 M_BSO_00001 C6 C5 SING 22 M_BSO_00001 C6 H6C1 SING 23 M_BSO_00001 C6 H6C2 SING 24 M_BSO_00001 C5 N1 SING 25 M_BSO_00001 C5 C4 SING 26 M_BSO_00001 C5 H5 SING 27 M_BSO_00001 N1 C3 SING 28 M_BSO_00001 N1 H1 SING 29 M_BSO_00001 C3 O3 DOUB 30 M_BSO_00001 C3 N2 SING 31 M_BSO_00001 N2 C4 SING 32 M_BSO_00001 N2 HA SING 33 M_BSO_00001 C4 H4 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BSO_00001 SMILES 'C1C2C(C(S1=O)CCCCC(=O)O)NC(=O)N2' M_BSO_00001 SMILES_CANONICAL 'C1[C@H]2[C@@H]([C@@H]([S@]1=O)CCCCC(=O)O)NC(=O)N2' M_BSO_00001 InChI ;InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17-/m0/s1 ; M_BSO_00001 InChIKey KCSKCIQYNAOBNQ-OKPRWBIXSA-N # _pdbx_chem_comp_model_audit.model_id M_BSO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BSU_00001 # _pdbx_chem_comp_model.id M_BSU_00001 _pdbx_chem_comp_model.comp_id BSU # _pdbx_chem_comp_model_reference.model_id M_BSU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DPUREA07 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BSU_00001 experiment_temperature 100.0 M_BSU_00001 publication_doi 10.1039/c2ce26964c M_BSU_00001 r_factor 2.0 M_BSU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BSU_00001 N7 N 0 5.412 3.107 3.650 1 M_BSU_00001 C8 C 0 4.655 2.761 4.741 2 M_BSU_00001 N9 N 0 5.379 2.250 5.779 3 M_BSU_00001 O11 O 0 3.420 2.880 4.761 4 M_BSU_00001 C5 C 0 4.881 3.583 2.426 5 M_BSU_00001 C4 C 0 3.780 4.452 2.372 6 M_BSU_00001 C3 C 0 3.300 4.888 1.131 7 M_BSU_00001 C2 C 0 3.917 4.485 -0.055 8 M_BSU_00001 C1 C 0 5.036 3.650 0.006 9 M_BSU_00001 C6 C 0 5.517 3.195 1.238 10 M_BSU_00001 C10 C 0 4.837 1.824 7.015 11 M_BSU_00001 C16 C 0 5.359 0.663 7.599 12 M_BSU_00001 C15 C 0 4.909 0.248 8.857 13 M_BSU_00001 C14 C 0 3.910 0.972 9.523 14 M_BSU_00001 C13 C 0 3.385 2.124 8.930 15 M_BSU_00001 C12 C 0 3.855 2.563 7.690 16 M_BSU_00001 H22 H 0 6.361 2.772 3.644 17 M_BSU_00001 H23 H 0 6.357 2.088 5.595 18 M_BSU_00001 H41 H 0 3.305 4.812 3.275 19 M_BSU_00001 H31 H 0 2.466 5.579 1.084 20 M_BSU_00001 H21 H 0 3.572 4.754 -1.043 21 M_BSU_00001 H11 H 0 5.537 3.409 -0.922 22 M_BSU_00001 H61 H 0 6.367 2.537 1.350 23 M_BSU_00001 H161 H 0 6.132 0.116 7.081 24 M_BSU_00001 H151 H 0 5.319 -0.646 9.308 25 M_BSU_00001 H141 H 0 3.629 0.670 10.522 26 M_BSU_00001 H131 H 0 2.629 2.674 9.475 27 M_BSU_00001 H121 H 0 3.509 3.509 7.295 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BSU_00001 N7 C8 SING 1 M_BSU_00001 N7 C5 SING 2 M_BSU_00001 N7 H22 SING 3 M_BSU_00001 C8 N9 SING 4 M_BSU_00001 C8 O11 DOUB 5 M_BSU_00001 N9 C10 SING 6 M_BSU_00001 N9 H23 SING 7 M_BSU_00001 C5 C4 DOUB 8 M_BSU_00001 C5 C6 SING 9 M_BSU_00001 C4 C3 SING 10 M_BSU_00001 C4 H41 SING 11 M_BSU_00001 C3 C2 DOUB 12 M_BSU_00001 C3 H31 SING 13 M_BSU_00001 C2 C1 SING 14 M_BSU_00001 C2 H21 SING 15 M_BSU_00001 C1 C6 DOUB 16 M_BSU_00001 C1 H11 SING 17 M_BSU_00001 C6 H61 SING 18 M_BSU_00001 C10 C16 DOUB 19 M_BSU_00001 C10 C12 SING 20 M_BSU_00001 C16 C15 SING 21 M_BSU_00001 C16 H161 SING 22 M_BSU_00001 C15 C14 DOUB 23 M_BSU_00001 C15 H151 SING 24 M_BSU_00001 C14 C13 SING 25 M_BSU_00001 C14 H141 SING 26 M_BSU_00001 C13 C12 DOUB 27 M_BSU_00001 C13 H131 SING 28 M_BSU_00001 C12 H121 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BSU_00001 SMILES 'c1ccc(cc1)NC(=O)Nc2ccccc2' M_BSU_00001 SMILES_CANONICAL 'c1ccc(cc1)NC(=O)Nc2ccccc2' M_BSU_00001 InChI ;InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) ; M_BSU_00001 InChIKey GWEHVDNNLFDJLR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BSU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BT6_00001 # _pdbx_chem_comp_model.id M_BT6_00001 _pdbx_chem_comp_model.comp_id BT6 # _pdbx_chem_comp_model_reference.model_id M_BT6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NALZIL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BT6_00001 experiment_temperature 100.0 M_BT6_00001 publication_doi 10.1021/ic200857x M_BT6_00001 r_factor 3.53 M_BT6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BT6_00001 S1 S 0 7.611 6.107 1.763 1 M_BT6_00001 C1 C 0 7.052 4.689 2.592 2 M_BT6_00001 C6 C 0 5.799 4.647 3.243 3 M_BT6_00001 C5 C 0 5.356 3.500 3.876 4 M_BT6_00001 C4 C 0 6.112 2.337 3.858 5 M_BT6_00001 C3 C 0 7.340 2.356 3.216 6 M_BT6_00001 C2 C 0 7.805 3.499 2.609 7 M_BT6_00001 HS1 H 0 7.710 5.999 0.616 8 M_BT6_00001 H6 H 0 5.250 5.423 3.247 9 M_BT6_00001 H5 H 0 4.521 3.507 4.329 10 M_BT6_00001 H4 H 0 5.794 1.546 4.278 11 M_BT6_00001 H3 H 0 7.869 1.567 3.194 12 M_BT6_00001 H2 H 0 8.658 3.486 2.190 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BT6_00001 S1 C1 SING 1 M_BT6_00001 C1 C6 DOUB 2 M_BT6_00001 C1 C2 SING 3 M_BT6_00001 C6 C5 SING 4 M_BT6_00001 C5 C4 DOUB 5 M_BT6_00001 C4 C3 SING 6 M_BT6_00001 C3 C2 DOUB 7 M_BT6_00001 S1 HS1 SING 8 M_BT6_00001 C6 H6 SING 9 M_BT6_00001 C5 H5 SING 10 M_BT6_00001 C4 H4 SING 11 M_BT6_00001 C3 H3 SING 12 M_BT6_00001 C2 H2 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BT6_00001 SMILES 'c1ccc(cc1)S' M_BT6_00001 SMILES_CANONICAL 'c1ccc(cc1)S' M_BT6_00001 InChI InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H M_BT6_00001 InChIKey RMVRSNDYEFQCLF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BT6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BTB_00001 # _pdbx_chem_comp_model.id M_BTB_00001 _pdbx_chem_comp_model.comp_id BTB # _pdbx_chem_comp_model_reference.model_id M_BTB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QURWIJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BTB_00001 experiment_temperature 203.0 M_BTB_00001 publication_doi 10.1107/S1600536801017974 M_BTB_00001 r_factor 3.4 M_BTB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BTB_00001 C1 C 0 6.857 3.935 10.236 1 M_BTB_00001 O1 O 0 5.618 4.623 10.210 2 M_BTB_00001 C2 C 0 6.677 2.411 10.150 3 M_BTB_00001 C3 C 0 8.062 1.788 10.352 4 M_BTB_00001 O3 O 0 8.096 0.385 10.117 5 M_BTB_00001 C4 C 0 6.132 2.075 8.751 6 M_BTB_00001 O4 O 0 7.071 2.398 7.727 7 M_BTB_00001 N N 0 5.657 2.009 11.156 8 M_BTB_00001 C5 C 0 5.128 0.633 11.044 9 M_BTB_00001 C6 C 0 3.692 0.575 10.572 10 M_BTB_00001 O6 O 0 3.185 -0.762 10.682 11 M_BTB_00001 C7 C 0 6.059 2.276 12.554 12 M_BTB_00001 C8 C 0 4.869 2.459 13.459 13 M_BTB_00001 O8 O 0 4.124 3.643 13.193 14 M_BTB_00001 H11 H 0 7.330 4.157 11.065 15 M_BTB_00001 H12 H 0 7.409 4.237 9.484 16 M_BTB_00001 HO1 H 0 5.055 4.127 10.418 17 M_BTB_00001 H31 H 0 8.356 1.961 11.271 18 M_BTB_00001 H32 H 0 8.697 2.225 9.748 19 M_BTB_00001 HO3 H 0 8.104 0.000 10.833 20 M_BTB_00001 H41 H 0 5.922 1.118 8.707 21 M_BTB_00001 H42 H 0 5.302 2.573 8.599 22 M_BTB_00001 HO4 H 0 6.926 3.183 7.477 23 M_BTB_00001 H51 H 0 5.192 0.196 11.918 24 M_BTB_00001 H52 H 0 5.688 0.129 10.418 25 M_BTB_00001 H61 H 0 3.641 0.870 9.638 26 M_BTB_00001 H62 H 0 3.144 1.180 11.115 27 M_BTB_00001 HO6 H 0 3.663 -1.258 10.261 28 M_BTB_00001 H71 H 0 6.601 1.528 12.882 29 M_BTB_00001 H72 H 0 6.613 3.084 12.582 30 M_BTB_00001 H81 H 0 4.277 1.684 13.364 31 M_BTB_00001 H82 H 0 5.179 2.483 14.389 32 M_BTB_00001 HO8 H 0 3.792 3.602 12.450 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BTB_00001 C1 O1 SING 1 M_BTB_00001 C1 C2 SING 2 M_BTB_00001 C1 H11 SING 3 M_BTB_00001 C1 H12 SING 4 M_BTB_00001 O1 HO1 SING 5 M_BTB_00001 C2 C3 SING 6 M_BTB_00001 C2 C4 SING 7 M_BTB_00001 C2 N SING 8 M_BTB_00001 C3 O3 SING 9 M_BTB_00001 C3 H31 SING 10 M_BTB_00001 C3 H32 SING 11 M_BTB_00001 O3 HO3 SING 12 M_BTB_00001 C4 O4 SING 13 M_BTB_00001 C4 H41 SING 14 M_BTB_00001 C4 H42 SING 15 M_BTB_00001 O4 HO4 SING 16 M_BTB_00001 N C5 SING 17 M_BTB_00001 N C7 SING 18 M_BTB_00001 C5 C6 SING 19 M_BTB_00001 C5 H51 SING 20 M_BTB_00001 C5 H52 SING 21 M_BTB_00001 C6 O6 SING 22 M_BTB_00001 C6 H61 SING 23 M_BTB_00001 C6 H62 SING 24 M_BTB_00001 O6 HO6 SING 25 M_BTB_00001 C7 C8 SING 26 M_BTB_00001 C7 H71 SING 27 M_BTB_00001 C7 H72 SING 28 M_BTB_00001 C8 O8 SING 29 M_BTB_00001 C8 H81 SING 30 M_BTB_00001 C8 H82 SING 31 M_BTB_00001 O8 HO8 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BTB_00001 SMILES 'C(CO)N(CCO)C(CO)(CO)CO' M_BTB_00001 SMILES_CANONICAL 'C(CO)N(CCO)C(CO)(CO)CO' M_BTB_00001 InChI 'InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2' M_BTB_00001 InChIKey OWMVSZAMULFTJU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BTB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BTD_00001 # _pdbx_chem_comp_model.id M_BTD_00001 _pdbx_chem_comp_model.comp_id BTD # _pdbx_chem_comp_model_reference.model_id M_BTD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TUFGAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BTD_00001 experiment_temperature 295.0 M_BTD_00001 publication_doi 10.1007/BF01664656 M_BTD_00001 r_factor 9.4 M_BTD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BTD_00001 "O5'" O 0 10.681 23.418 3.811 1 M_BTD_00001 "C5'" C 0 9.683 24.085 3.107 2 M_BTD_00001 "C4'" C 0 8.496 24.160 4.081 3 M_BTD_00001 "O4'" O 0 7.849 22.827 4.074 4 M_BTD_00001 "C1'" C 0 7.749 22.365 5.370 5 M_BTD_00001 N1 N 0 8.098 20.878 5.382 6 M_BTD_00001 C6 C 0 9.307 20.598 4.908 7 M_BTD_00001 C2 C 0 7.162 20.078 5.714 8 M_BTD_00001 O2 O 0 6.054 20.323 6.172 9 M_BTD_00001 N3 N 0 7.582 18.749 5.532 10 M_BTD_00001 C4 C 0 8.767 18.207 5.038 11 M_BTD_00001 O4 O 0 8.928 17.041 4.923 12 M_BTD_00001 C5 C 0 9.714 19.245 4.709 13 M_BTD_00001 C55 C 0 11.146 18.965 4.272 14 M_BTD_00001 C44 C 0 12.225 19.832 4.122 15 M_BTD_00001 C33 C 0 13.341 19.191 3.644 16 M_BTD_00001 C22 C 0 13.147 17.891 3.446 17 M_BTD_00001 S11 S 0 11.554 17.329 3.848 18 M_BTD_00001 BR BR 0 14.425 16.608 2.857 19 M_BTD_00001 "C2'" C 0 8.659 23.239 6.179 20 M_BTD_00001 "C3'" C 0 8.644 24.489 5.400 21 M_BTD_00001 "O3'" O 0 7.588 25.301 6.008 22 M_BTD_00001 "HO5'" H 0 11.305 22.919 2.897 23 M_BTD_00001 "H5'1" H 0 9.978 24.976 2.853 24 M_BTD_00001 "H5'2" H 0 9.441 23.598 2.305 25 M_BTD_00001 "H4'" H 0 7.851 24.793 3.700 26 M_BTD_00001 "H1'" H 0 6.828 22.481 5.683 27 M_BTD_00001 H6 H 0 9.894 21.290 4.705 28 M_BTD_00001 HN3 H 0 6.999 18.162 5.769 29 M_BTD_00001 H44 H 0 12.194 20.740 4.321 30 M_BTD_00001 H33 H 0 14.149 19.619 3.476 31 M_BTD_00001 "H2'1" H 0 8.314 23.377 7.074 32 M_BTD_00001 "H2'2" H 0 9.553 22.864 6.233 33 M_BTD_00001 "H3'" H 0 9.503 24.943 5.518 34 M_BTD_00001 "HO3'" H 0 7.719 26.097 5.322 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BTD_00001 "O5'" "C5'" SING 1 M_BTD_00001 "O5'" "HO5'" SING 2 M_BTD_00001 "C5'" "C4'" SING 3 M_BTD_00001 "C5'" "H5'1" SING 4 M_BTD_00001 "C5'" "H5'2" SING 5 M_BTD_00001 "C4'" "O4'" SING 6 M_BTD_00001 "C4'" "C3'" SING 7 M_BTD_00001 "C4'" "H4'" SING 8 M_BTD_00001 "O4'" "C1'" SING 9 M_BTD_00001 "C1'" N1 SING 10 M_BTD_00001 "C1'" "C2'" SING 11 M_BTD_00001 "C1'" "H1'" SING 12 M_BTD_00001 N1 C6 SING 13 M_BTD_00001 N1 C2 SING 14 M_BTD_00001 C6 C5 DOUB 15 M_BTD_00001 C6 H6 SING 16 M_BTD_00001 C2 O2 DOUB 17 M_BTD_00001 C2 N3 SING 18 M_BTD_00001 N3 C4 SING 19 M_BTD_00001 N3 HN3 SING 20 M_BTD_00001 C4 O4 DOUB 21 M_BTD_00001 C4 C5 SING 22 M_BTD_00001 C5 C55 SING 23 M_BTD_00001 C55 C44 DOUB 24 M_BTD_00001 C55 S11 SING 25 M_BTD_00001 C44 C33 SING 26 M_BTD_00001 C44 H44 SING 27 M_BTD_00001 C33 C22 DOUB 28 M_BTD_00001 C33 H33 SING 29 M_BTD_00001 C22 S11 SING 30 M_BTD_00001 C22 BR SING 31 M_BTD_00001 "C2'" "C3'" SING 32 M_BTD_00001 "C2'" "H2'1" SING 33 M_BTD_00001 "C2'" "H2'2" SING 34 M_BTD_00001 "C3'" "O3'" SING 35 M_BTD_00001 "C3'" "H3'" SING 36 M_BTD_00001 "O3'" "HO3'" SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BTD_00001 SMILES 'c1cc(sc1c2cn(c(=O)[nH]c2=O)C3CC(C(O3)CO)O)Br' M_BTD_00001 SMILES_CANONICAL 'c1cc(sc1c2cn(c(=O)[nH]c2=O)[C@H]3C[C@@H]([C@H](O3)CO)O)Br' M_BTD_00001 InChI ;InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1 ; M_BTD_00001 InChIKey IGUZFFOBAZCVRK-VAOFZXAKSA-N # _pdbx_chem_comp_model_audit.model_id M_BTD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BTM_00001 # _pdbx_chem_comp_model.id M_BTM_00001 _pdbx_chem_comp_model.comp_id BTM # _pdbx_chem_comp_model_reference.model_id M_BTM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEQQIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BTM_00001 experiment_temperature 173.0 M_BTM_00001 publication_doi 10.1021/om9709143 M_BTM_00001 r_factor 1.75 M_BTM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BTM_00001 N N 1 -0.281 4.202 -1.517 1 M_BTM_00001 C1 C 0 -0.251 2.675 -1.485 2 M_BTM_00001 C2 C 0 -1.641 4.725 -1.997 3 M_BTM_00001 C3 C 0 -1.989 4.398 -3.420 4 M_BTM_00001 C4 C 0 0.836 4.658 -2.454 5 M_BTM_00001 C5 C 0 0.961 6.162 -2.615 6 M_BTM_00001 C6 C 0 -0.091 4.797 -0.120 7 M_BTM_00001 C7 C 0 1.309 4.593 0.473 8 M_BTM_00001 C8 C 0 -1.303 2.030 -0.639 9 M_BTM_00001 C9 C 0 -2.527 1.668 -1.169 10 M_BTM_00001 C10 C 0 -3.487 1.042 -0.380 11 M_BTM_00001 C11 C 0 -3.194 0.789 0.939 12 M_BTM_00001 C12 C 0 -1.990 1.107 1.481 13 M_BTM_00001 C13 C 0 -1.034 1.729 0.688 14 M_BTM_00001 H1 H 0 -0.348 2.340 -2.413 15 M_BTM_00001 H1A H 0 0.637 2.385 -1.156 16 M_BTM_00001 H2 H 0 -1.656 5.708 -1.888 17 M_BTM_00001 H2A H 0 -2.346 4.350 -1.409 18 M_BTM_00001 H3 H 0 -1.380 4.876 -4.022 19 M_BTM_00001 H3A H 0 -1.901 3.434 -3.564 20 M_BTM_00001 H3B H 0 -2.911 4.675 -3.601 21 M_BTM_00001 H4 H 0 1.697 4.306 -2.113 22 M_BTM_00001 H4A H 0 0.683 4.258 -3.346 23 M_BTM_00001 H5 H 0 1.737 6.368 -3.177 24 M_BTM_00001 H5A H 0 1.075 6.577 -1.734 25 M_BTM_00001 H5B H 0 0.149 6.514 -3.038 26 M_BTM_00001 H6 H 0 -0.280 5.767 -0.161 27 M_BTM_00001 H6A H 0 -0.754 4.388 0.490 28 M_BTM_00001 H7 H 0 1.516 3.635 0.502 29 M_BTM_00001 H7A H 0 1.971 5.051 -0.088 30 M_BTM_00001 H7B H 0 1.337 4.961 1.380 31 M_BTM_00001 H9 H 0 -2.714 1.849 -2.082 32 M_BTM_00001 H10 H 0 -4.327 0.794 -0.746 33 M_BTM_00001 H11 H 0 -3.852 0.379 1.487 34 M_BTM_00001 H12 H 0 -1.804 0.906 2.391 35 M_BTM_00001 H13 H 0 -0.186 1.948 1.058 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BTM_00001 N C1 SING 1 M_BTM_00001 N C2 SING 2 M_BTM_00001 N C4 SING 3 M_BTM_00001 N C6 SING 4 M_BTM_00001 C1 C8 SING 5 M_BTM_00001 C2 C3 SING 6 M_BTM_00001 C4 C5 SING 7 M_BTM_00001 C6 C7 SING 8 M_BTM_00001 C8 C9 DOUB 9 M_BTM_00001 C8 C13 SING 10 M_BTM_00001 C9 C10 SING 11 M_BTM_00001 C10 C11 DOUB 12 M_BTM_00001 C11 C12 SING 13 M_BTM_00001 C12 C13 DOUB 14 M_BTM_00001 C1 H1 SING 15 M_BTM_00001 C1 H1A SING 16 M_BTM_00001 C2 H2 SING 17 M_BTM_00001 C2 H2A SING 18 M_BTM_00001 C3 H3 SING 19 M_BTM_00001 C3 H3A SING 20 M_BTM_00001 C3 H3B SING 21 M_BTM_00001 C4 H4 SING 22 M_BTM_00001 C4 H4A SING 23 M_BTM_00001 C5 H5 SING 24 M_BTM_00001 C5 H5A SING 25 M_BTM_00001 C5 H5B SING 26 M_BTM_00001 C6 H6 SING 27 M_BTM_00001 C6 H6A SING 28 M_BTM_00001 C7 H7 SING 29 M_BTM_00001 C7 H7A SING 30 M_BTM_00001 C7 H7B SING 31 M_BTM_00001 C9 H9 SING 32 M_BTM_00001 C10 H10 SING 33 M_BTM_00001 C11 H11 SING 34 M_BTM_00001 C12 H12 SING 35 M_BTM_00001 C13 H13 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BTM_00001 SMILES 'CC[N+](CC)(CC)Cc1ccccc1' M_BTM_00001 SMILES_CANONICAL 'CC[N+](CC)(CC)Cc1ccccc1' M_BTM_00001 InChI 'InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1' M_BTM_00001 InChIKey VBQDSLGFSUGBBE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BTM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BTN_00001 # _pdbx_chem_comp_model.id M_BTN_00001 _pdbx_chem_comp_model.comp_id BTN # _pdbx_chem_comp_model_reference.model_id M_BTN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LERDET # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BTN_00001 experiment_temperature 173.0 M_BTN_00001 publication_doi 10.1107/S0108270113000322 M_BTN_00001 r_factor 3.54 M_BTN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BTN_00001 C11 C 0 2.692 6.241 -3.726 1 M_BTN_00001 O11 O 0 1.997 7.133 -4.160 2 M_BTN_00001 O12 O 0 2.440 4.966 -3.955 3 M_BTN_00001 C10 C 0 3.912 6.453 -2.879 4 M_BTN_00001 C9 C 0 3.691 5.989 -1.433 5 M_BTN_00001 C8 C 0 4.975 6.111 -0.618 6 M_BTN_00001 C7 C 0 4.807 5.944 0.889 7 M_BTN_00001 C2 C 0 4.543 4.546 1.418 8 M_BTN_00001 S1 S 0 2.935 3.812 0.968 9 M_BTN_00001 C6 C 0 3.205 2.534 2.224 10 M_BTN_00001 C5 C 0 3.803 3.246 3.444 11 M_BTN_00001 N1 N 0 2.798 3.831 4.312 12 M_BTN_00001 C3 C 0 2.896 5.166 4.401 13 M_BTN_00001 O3 O 0 2.198 5.915 5.112 14 M_BTN_00001 N2 N 0 3.872 5.592 3.581 15 M_BTN_00001 C4 C 0 4.587 4.497 2.953 16 M_BTN_00001 HO2 H 0 1.742 4.897 -4.417 17 M_BTN_00001 H101 H 0 4.672 5.952 -3.269 18 M_BTN_00001 H102 H 0 4.148 7.415 -2.882 19 M_BTN_00001 H91 H 0 2.982 6.540 -1.014 20 M_BTN_00001 H92 H 0 3.388 5.047 -1.430 21 M_BTN_00001 H81 H 0 5.616 5.429 -0.940 22 M_BTN_00001 H82 H 0 5.374 7.000 -0.794 23 M_BTN_00001 H71 H 0 4.060 6.525 1.179 24 M_BTN_00001 H72 H 0 5.628 6.285 1.326 25 M_BTN_00001 H2 H 0 5.264 3.944 1.070 26 M_BTN_00001 H61 H 0 2.348 2.099 2.463 27 M_BTN_00001 H62 H 0 3.828 1.844 1.887 28 M_BTN_00001 H5 H 0 4.402 2.631 3.958 29 M_BTN_00001 HN1 H 0 2.265 3.431 4.832 30 M_BTN_00001 HN2 H 0 4.172 6.396 3.678 31 M_BTN_00001 H4 H 0 5.533 4.465 3.276 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BTN_00001 C11 O11 DOUB 1 M_BTN_00001 C11 O12 SING 2 M_BTN_00001 C11 C10 SING 3 M_BTN_00001 O12 HO2 SING 4 M_BTN_00001 C10 C9 SING 5 M_BTN_00001 C10 H101 SING 6 M_BTN_00001 C10 H102 SING 7 M_BTN_00001 C9 C8 SING 8 M_BTN_00001 C9 H91 SING 9 M_BTN_00001 C9 H92 SING 10 M_BTN_00001 C8 C7 SING 11 M_BTN_00001 C8 H81 SING 12 M_BTN_00001 C8 H82 SING 13 M_BTN_00001 C7 C2 SING 14 M_BTN_00001 C7 H71 SING 15 M_BTN_00001 C7 H72 SING 16 M_BTN_00001 C2 S1 SING 17 M_BTN_00001 C2 C4 SING 18 M_BTN_00001 C2 H2 SING 19 M_BTN_00001 S1 C6 SING 20 M_BTN_00001 C6 C5 SING 21 M_BTN_00001 C6 H61 SING 22 M_BTN_00001 C6 H62 SING 23 M_BTN_00001 C5 N1 SING 24 M_BTN_00001 C5 C4 SING 25 M_BTN_00001 C5 H5 SING 26 M_BTN_00001 N1 C3 SING 27 M_BTN_00001 N1 HN1 SING 28 M_BTN_00001 C3 O3 DOUB 29 M_BTN_00001 C3 N2 SING 30 M_BTN_00001 N2 C4 SING 31 M_BTN_00001 N2 HN2 SING 32 M_BTN_00001 C4 H4 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BTN_00001 SMILES 'C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2' M_BTN_00001 SMILES_CANONICAL 'C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2' M_BTN_00001 InChI ;InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 ; M_BTN_00001 InChIKey YBJHBAHKTGYVGT-ZKWXMUAHSA-N # _pdbx_chem_comp_model_audit.model_id M_BTN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BTT_00001 # _pdbx_chem_comp_model.id M_BTT_00001 _pdbx_chem_comp_model.comp_id BTT # _pdbx_chem_comp_model_reference.model_id M_BTT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QOGMII # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BTT_00001 experiment_temperature 110.0 M_BTT_00001 publication_doi 10.1107/S0108270101003353 M_BTT_00001 r_factor 3.1 M_BTT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BTT_00001 C1 C 0 7.674 3.153 -1.363 1 M_BTT_00001 C2 C 0 8.154 4.097 -0.447 2 M_BTT_00001 C3 C 0 7.864 3.978 0.912 3 M_BTT_00001 C4 C 0 7.090 2.912 1.363 4 M_BTT_00001 C5 C 0 6.610 1.968 0.447 5 M_BTT_00001 C6 C 0 6.900 2.087 -0.912 6 M_BTT_00001 O1 O 0 7.989 3.370 -2.671 7 M_BTT_00001 O2 O 0 8.936 5.102 -0.956 8 M_BTT_00001 O4 O 0 6.775 2.695 2.671 9 M_BTT_00001 O5 O 0 5.828 0.963 0.956 10 M_BTT_00001 H3 H 0 8.193 4.622 1.528 11 M_BTT_00001 H6 H 0 6.571 1.444 -1.528 12 M_BTT_00001 HO1 H 0 7.795 2.689 -3.122 13 M_BTT_00001 HO2 H 0 9.103 5.660 -0.351 14 M_BTT_00001 HO4 H 0 6.969 3.376 3.122 15 M_BTT_00001 HO5 H 0 5.661 0.405 0.351 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BTT_00001 C1 C2 DOUB 1 M_BTT_00001 C1 C6 SING 2 M_BTT_00001 C1 O1 SING 3 M_BTT_00001 C2 C3 SING 4 M_BTT_00001 C2 O2 SING 5 M_BTT_00001 C3 C4 DOUB 6 M_BTT_00001 C3 H3 SING 7 M_BTT_00001 C4 C5 SING 8 M_BTT_00001 C4 O4 SING 9 M_BTT_00001 C5 C6 DOUB 10 M_BTT_00001 C5 O5 SING 11 M_BTT_00001 C6 H6 SING 12 M_BTT_00001 O1 HO1 SING 13 M_BTT_00001 O2 HO2 SING 14 M_BTT_00001 O4 HO4 SING 15 M_BTT_00001 O5 HO5 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BTT_00001 SMILES 'c1c(c(cc(c1O)O)O)O' M_BTT_00001 SMILES_CANONICAL 'c1c(c(cc(c1O)O)O)O' M_BTT_00001 InChI 'InChI=1S/C6H6O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7-10H' M_BTT_00001 InChIKey UYQMSQMCIYSXOW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BTT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BU1_00001 # _pdbx_chem_comp_model.id M_BU1_00001 _pdbx_chem_comp_model.comp_id BU1 # _pdbx_chem_comp_model_reference.model_id M_BU1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PAVTAI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BU1_00001 experiment_temperature 298.0 M_BU1_00001 publication_doi 10.1039/b502004m M_BU1_00001 r_factor 3.16 M_BU1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BU1_00001 C1 C 0 -1.157 3.049 1.408 1 M_BU1_00001 C2 C 0 0.103 3.230 0.601 2 M_BU1_00001 C3 C 0 -0.103 4.134 -0.601 3 M_BU1_00001 C4 C 0 1.157 4.315 -1.408 4 M_BU1_00001 O5 O 0 -0.995 2.153 2.516 5 M_BU1_00001 O6 O 0 0.995 5.211 -2.516 6 M_BU1_00001 H11 H 0 -1.445 3.913 1.742 7 M_BU1_00001 H12 H 0 -1.856 2.708 0.827 8 M_BU1_00001 H21 H 0 0.792 3.608 1.170 9 M_BU1_00001 H22 H 0 0.412 2.362 0.298 10 M_BU1_00001 H31 H 0 -0.792 3.756 -1.170 11 M_BU1_00001 H32 H 0 -0.412 5.002 -0.298 12 M_BU1_00001 H41 H 0 1.856 4.655 -0.827 13 M_BU1_00001 H42 H 0 1.445 3.451 -1.742 14 M_BU1_00001 HO5 H 0 -0.991 1.379 2.244 15 M_BU1_00001 HO6 H 0 0.991 5.985 -2.244 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BU1_00001 C1 C2 SING 1 M_BU1_00001 C1 O5 SING 2 M_BU1_00001 C1 H11 SING 3 M_BU1_00001 C1 H12 SING 4 M_BU1_00001 C2 C3 SING 5 M_BU1_00001 C2 H21 SING 6 M_BU1_00001 C2 H22 SING 7 M_BU1_00001 C3 C4 SING 8 M_BU1_00001 C3 H31 SING 9 M_BU1_00001 C3 H32 SING 10 M_BU1_00001 C4 O6 SING 11 M_BU1_00001 C4 H41 SING 12 M_BU1_00001 C4 H42 SING 13 M_BU1_00001 O5 HO5 SING 14 M_BU1_00001 O6 HO6 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BU1_00001 SMILES 'C(CCO)CO' M_BU1_00001 SMILES_CANONICAL 'C(CCO)CO' M_BU1_00001 InChI InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 M_BU1_00001 InChIKey WERYXYBDKMZEQL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BU1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BU2_00001 # _pdbx_chem_comp_model.id M_BU2_00001 _pdbx_chem_comp_model.comp_id BU2 # _pdbx_chem_comp_model_reference.model_id M_BU2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TOHFEB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BU2_00001 experiment_temperature 295.0 M_BU2_00001 publication_doi 10.1107/S0108270196014175 M_BU2_00001 r_factor 4.32 M_BU2_00001 all_atoms_have_sites Y M_BU2_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BU2_00001 C1 C 0 2.573 -5.502 6.835 1 M_BU2_00001 O1 O 0 2.912 -6.899 6.864 2 M_BU2_00001 C2 C 0 3.785 -4.631 6.960 3 M_BU2_00001 C3 C 0 3.531 -3.193 6.554 4 M_BU2_00001 O3 O 0 2.586 -2.607 7.476 5 M_BU2_00001 C4 C 0 4.790 -2.358 6.529 6 M_BU2_00001 HC11 H 0 1.955 -5.297 7.567 7 M_BU2_00001 HC12 H 0 2.101 -5.272 6.022 8 M_BU2_00001 HO1 H 0 3.296 -6.976 7.956 9 M_BU2_00001 HC21 H 0 4.071 -4.650 7.877 10 M_BU2_00001 HC22 H 0 4.463 -5.001 6.416 11 M_BU2_00001 HC3 H 0 3.147 -3.158 5.682 12 M_BU2_00001 HO3 H 0 1.976 -1.710 6.869 13 M_BU2_00001 HC41 H 0 5.192 -2.302 7.365 14 M_BU2_00001 HC42 H 0 5.411 -2.720 5.888 15 M_BU2_00001 HC43 H 0 4.589 -1.446 6.220 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BU2_00001 C1 O1 SING 1 M_BU2_00001 C1 C2 SING 2 M_BU2_00001 C1 HC11 SING 3 M_BU2_00001 C1 HC12 SING 4 M_BU2_00001 O1 HO1 SING 5 M_BU2_00001 C2 C3 SING 6 M_BU2_00001 C2 HC21 SING 7 M_BU2_00001 C2 HC22 SING 8 M_BU2_00001 C3 O3 SING 9 M_BU2_00001 C3 C4 SING 10 M_BU2_00001 C3 HC3 SING 11 M_BU2_00001 O3 HO3 SING 12 M_BU2_00001 C4 HC41 SING 13 M_BU2_00001 C4 HC42 SING 14 M_BU2_00001 C4 HC43 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BU2_00001 SMILES 'CC(CCO)O' M_BU2_00001 SMILES_CANONICAL 'C[C@@H](CCO)O' M_BU2_00001 InChI 'InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1' M_BU2_00001 InChIKey PUPZLCDOIYMWBV-BYPYZUCNSA-N # _pdbx_chem_comp_model_audit.model_id M_BU2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BU3_00001 # _pdbx_chem_comp_model.id M_BU3_00001 _pdbx_chem_comp_model.comp_id BU3 # _pdbx_chem_comp_model_reference.model_id M_BU3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZAVXAV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BU3_00001 experiment_temperature 215.0 M_BU3_00001 publication_doi 10.1021/ja00134a007 M_BU3_00001 r_factor 3.2 M_BU3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BU3_00001 O6 O 0 4.003 4.582 9.166 1 M_BU3_00001 C3 C 0 4.763 5.764 8.961 2 M_BU3_00001 C4 C 0 3.818 6.922 9.180 3 M_BU3_00001 C2 C 0 5.384 5.764 7.572 4 M_BU3_00001 O5 O 0 6.143 4.582 7.367 5 M_BU3_00001 C1 C 0 6.329 6.922 7.353 6 M_BU3_00001 HO6 H 0 4.485 3.872 9.384 7 M_BU3_00001 H3 H 0 5.520 5.756 9.654 8 M_BU3_00001 H41 H 0 3.105 6.853 8.543 9 M_BU3_00001 H42 H 0 3.531 6.910 10.108 10 M_BU3_00001 H43 H 0 4.309 7.778 9.045 11 M_BU3_00001 H2 H 0 4.627 5.756 6.879 12 M_BU3_00001 HO5 H 0 5.662 3.872 7.149 13 M_BU3_00001 H11 H 0 7.042 6.853 7.990 14 M_BU3_00001 H12 H 0 6.615 6.910 6.425 15 M_BU3_00001 H13 H 0 5.838 7.778 7.488 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BU3_00001 O6 C3 SING 1 M_BU3_00001 O6 HO6 SING 2 M_BU3_00001 C3 C4 SING 3 M_BU3_00001 C3 C2 SING 4 M_BU3_00001 C3 H3 SING 5 M_BU3_00001 C4 H41 SING 6 M_BU3_00001 C4 H42 SING 7 M_BU3_00001 C4 H43 SING 8 M_BU3_00001 C2 O5 SING 9 M_BU3_00001 C2 C1 SING 10 M_BU3_00001 C2 H2 SING 11 M_BU3_00001 O5 HO5 SING 12 M_BU3_00001 C1 H11 SING 13 M_BU3_00001 C1 H12 SING 14 M_BU3_00001 C1 H13 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BU3_00001 SMILES 'CC(C(C)O)O' M_BU3_00001 SMILES_CANONICAL 'C[C@H]([C@@H](C)O)O' M_BU3_00001 InChI 'InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1' M_BU3_00001 InChIKey OWBTYPJTUOEWEK-QWWZWVQMSA-N # _pdbx_chem_comp_model_audit.model_id M_BU3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BU9_00001 # _pdbx_chem_comp_model.id M_BU9_00001 _pdbx_chem_comp_model.comp_id BU9 # _pdbx_chem_comp_model_reference.model_id M_BU9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BUOLMO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BU9_00001 experiment_temperature 295.0 M_BU9_00001 publication_doi 10.1039/dt9790000668 M_BU9_00001 r_factor 6.8 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BU9_00001 C03 C 0 6.304 0.798 3.692 1 M_BU9_00001 C04 C 0 4.853 1.359 3.759 2 M_BU9_00001 O06 O 0 3.994 0.255 4.125 3 M_BU9_00001 C05 C 0 4.429 1.911 2.385 4 M_BU9_00001 C01 C 0 4.165 0.808 1.273 5 M_BU9_00001 O6 O 0 3.218 2.668 2.570 6 M_BU9_00001 H011 H 0 5.080 0.217 1.117 7 M_BU9_00001 H012 H 0 3.352 0.144 1.602 8 M_BU9_00001 H013 H 0 3.880 1.298 0.331 9 M_BU9_00001 H05 H 0 5.227 2.573 2.018 10 M_BU9_00001 H031 H 0 6.998 1.605 3.415 11 M_BU9_00001 H032 H 0 6.587 0.393 4.675 12 M_BU9_00001 H033 H 0 6.354 -0.002 2.938 13 M_BU9_00001 H04 H 0 4.806 2.161 4.510 14 M_BU9_00001 H06 H 0 4.257 -0.084 4.973 15 M_BU9_00001 H6 H 0 2.934 3.020 1.735 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BU9_00001 C01 C05 SING 1 M_BU9_00001 C03 C04 SING 2 M_BU9_00001 C04 C05 SING 3 M_BU9_00001 C04 O06 SING 4 M_BU9_00001 C05 O6 SING 5 M_BU9_00001 C01 H011 SING 6 M_BU9_00001 C01 H012 SING 7 M_BU9_00001 C01 H013 SING 8 M_BU9_00001 C05 H05 SING 9 M_BU9_00001 C03 H031 SING 10 M_BU9_00001 C03 H032 SING 11 M_BU9_00001 C03 H033 SING 12 M_BU9_00001 C04 H04 SING 13 M_BU9_00001 O06 H06 SING 14 M_BU9_00001 O6 H6 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BU9_00001 SMILES 'CC(C(C)O)O' M_BU9_00001 SMILES_CANONICAL 'C[C@H]([C@H](C)O)O' M_BU9_00001 InChI 'InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+' M_BU9_00001 InChIKey OWBTYPJTUOEWEK-ZXZARUISSA-N # _pdbx_chem_comp_model_audit.model_id M_BU9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BUA_00001 # _pdbx_chem_comp_model.id M_BUA_00001 _pdbx_chem_comp_model.comp_id BUA # _pdbx_chem_comp_model_reference.model_id M_BUA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KODVAB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BUA_00001 experiment_temperature 160.0 M_BUA_00001 publication_doi 10.1107/S1600536808018059 M_BUA_00001 r_factor 4.04 M_BUA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BUA_00001 C1 C 0 1.465 9.394 2.898 1 M_BUA_00001 C2 C 0 2.530 9.833 3.864 2 M_BUA_00001 C3 C 0 2.840 8.807 4.918 3 M_BUA_00001 C4 C 0 3.943 9.168 5.862 4 M_BUA_00001 O1 O 0 4.017 8.738 6.997 5 M_BUA_00001 O2 O 0 4.832 9.985 5.349 6 M_BUA_00001 H11 H 0 1.293 10.081 2.238 7 M_BUA_00001 H12 H 0 0.625 9.202 3.383 8 M_BUA_00001 H13 H 0 1.733 8.572 2.454 9 M_BUA_00001 H21 H 0 3.378 10.012 3.405 10 M_BUA_00001 H22 H 0 2.223 10.658 4.303 11 M_BUA_00001 H31 H 0 3.102 7.998 4.487 12 M_BUA_00001 H32 H 0 2.058 8.615 5.451 13 M_BUA_00001 HO2 H 0 5.439 10.213 5.941 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BUA_00001 C1 C2 SING 1 M_BUA_00001 C1 H11 SING 2 M_BUA_00001 C1 H12 SING 3 M_BUA_00001 C1 H13 SING 4 M_BUA_00001 C2 C3 SING 5 M_BUA_00001 C2 H21 SING 6 M_BUA_00001 C2 H22 SING 7 M_BUA_00001 C3 C4 SING 8 M_BUA_00001 C3 H31 SING 9 M_BUA_00001 C3 H32 SING 10 M_BUA_00001 C4 O1 DOUB 11 M_BUA_00001 C4 O2 SING 12 M_BUA_00001 O2 HO2 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BUA_00001 SMILES 'CCCC(=O)O' M_BUA_00001 SMILES_CANONICAL 'CCCC(=O)O' M_BUA_00001 InChI 'InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)' M_BUA_00001 InChIKey FERIUCNNQQJTOY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BUA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BUB_00001 # _pdbx_chem_comp_model.id M_BUB_00001 _pdbx_chem_comp_model.comp_id BUB # _pdbx_chem_comp_model_reference.model_id M_BUB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TIWWIG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BUB_00001 experiment_temperature 100.0 M_BUB_00001 publication_doi 10.1063/1.2885053 M_BUB_00001 r_factor 4.09 M_BUB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BUB_00001 C1 C 0 5.152 5.607 7.916 1 M_BUB_00001 C2 C 0 5.413 4.556 8.990 2 M_BUB_00001 C6 C 0 6.576 3.628 8.688 3 M_BUB_00001 C9 C 0 6.856 2.646 9.823 4 M_BUB_00001 B12 B 0 7.950 1.567 9.601 5 M_BUB_00001 O15 O 0 8.300 0.654 10.575 6 M_BUB_00001 O16 O 0 8.603 1.450 8.406 7 M_BUB_00001 H11 H 0 5.952 6.160 7.817 8 M_BUB_00001 H12 H 0 4.372 6.178 8.098 9 M_BUB_00001 H13 H 0 4.920 5.153 7.038 10 M_BUB_00001 H21 H 0 4.573 4.007 9.109 11 M_BUB_00001 H22 H 0 5.591 5.038 9.818 12 M_BUB_00001 H61 H 0 7.389 4.151 8.563 13 M_BUB_00001 H62 H 0 6.388 3.115 7.879 14 M_BUB_00001 H91 H 0 6.009 2.199 10.026 15 M_BUB_00001 H92 H 0 7.071 3.149 10.632 16 M_BUB_00001 HO15 H 0 7.927 0.771 11.300 17 M_BUB_00001 HO16 H 0 9.188 0.806 8.444 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BUB_00001 C1 C2 SING 1 M_BUB_00001 C1 H11 SING 2 M_BUB_00001 C1 H12 SING 3 M_BUB_00001 C1 H13 SING 4 M_BUB_00001 C2 C6 SING 5 M_BUB_00001 C2 H21 SING 6 M_BUB_00001 C2 H22 SING 7 M_BUB_00001 C6 C9 SING 8 M_BUB_00001 C6 H61 SING 9 M_BUB_00001 C6 H62 SING 10 M_BUB_00001 C9 B12 SING 11 M_BUB_00001 C9 H91 SING 12 M_BUB_00001 C9 H92 SING 13 M_BUB_00001 B12 O15 SING 14 M_BUB_00001 B12 O16 SING 15 M_BUB_00001 O15 HO15 SING 16 M_BUB_00001 O16 HO16 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BUB_00001 SMILES 'B(CCCC)(O)O' M_BUB_00001 SMILES_CANONICAL 'B(CCCC)(O)O' M_BUB_00001 InChI 'InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3' M_BUB_00001 InChIKey QPKFVRWIISEVCW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BUB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BUD_00001 # _pdbx_chem_comp_model.id M_BUD_00001 _pdbx_chem_comp_model.comp_id BUD # _pdbx_chem_comp_model_reference.model_id M_BUD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZEFPAD02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BUD_00001 experiment_temperature 295.0 M_BUD_00001 publication_doi 10.1039/c2ce25372k M_BUD_00001 r_factor 3.69 M_BUD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BUD_00001 C1 C 0 0.334 1.177 0.679 1 M_BUD_00001 O1 O 0 1.537 -0.499 2.006 2 M_BUD_00001 C2 C 0 1.343 0.908 1.797 3 M_BUD_00001 O2 O 0 0.956 2.985 2.962 4 M_BUD_00001 C3 C 0 1.016 1.561 3.169 5 M_BUD_00001 C4 C 0 -0.286 1.138 3.794 6 M_BUD_00001 H1 H 0 0.496 0.573 -0.050 7 M_BUD_00001 H1A H 0 0.429 2.081 0.373 8 M_BUD_00001 H1B H 0 -0.556 1.044 1.013 9 M_BUD_00001 HO1 H 0 0.813 -0.882 1.981 10 M_BUD_00001 H2 H 0 2.202 1.276 1.501 11 M_BUD_00001 HO2 H 0 1.715 3.295 2.983 12 M_BUD_00001 H3 H 0 1.745 1.363 3.794 13 M_BUD_00001 H4 H 0 -0.983 1.167 3.134 14 M_BUD_00001 H4A H 0 -0.203 0.242 4.131 15 M_BUD_00001 H4B H 0 -0.504 1.733 4.515 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BUD_00001 C1 C2 SING 1 M_BUD_00001 C1 H1 SING 2 M_BUD_00001 C1 H1A SING 3 M_BUD_00001 C1 H1B SING 4 M_BUD_00001 O1 C2 SING 5 M_BUD_00001 O1 HO1 SING 6 M_BUD_00001 C2 C3 SING 7 M_BUD_00001 C2 H2 SING 8 M_BUD_00001 C3 O2 SING 9 M_BUD_00001 O2 HO2 SING 10 M_BUD_00001 C3 C4 SING 11 M_BUD_00001 C3 H3 SING 12 M_BUD_00001 C4 H4 SING 13 M_BUD_00001 C4 H4A SING 14 M_BUD_00001 C4 H4B SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BUD_00001 SMILES 'CC(C(C)O)O' M_BUD_00001 SMILES_CANONICAL 'C[C@@H]([C@H](C)O)O' M_BUD_00001 InChI 'InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1' M_BUD_00001 InChIKey OWBTYPJTUOEWEK-IMJSIDKUSA-N # _pdbx_chem_comp_model_audit.model_id M_BUD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BUF_00001 # _pdbx_chem_comp_model.id M_BUF_00001 _pdbx_chem_comp_model.comp_id BUF # _pdbx_chem_comp_model_reference.model_id M_BUF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BEWYAD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BUF_00001 experiment_temperature 295.0 M_BUF_00001 publication_doi 10.1107/S056774088200747X M_BUF_00001 r_factor 5.8 M_BUF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BUF_00001 C18 C 0 7.876 17.774 10.341 1 M_BUF_00001 C13 C 0 6.847 17.049 11.213 2 M_BUF_00001 C12 C 0 7.504 15.862 11.942 3 M_BUF_00001 C11 C 0 7.940 14.738 11.005 4 M_BUF_00001 C9 C 0 6.737 14.170 10.238 5 M_BUF_00001 C10 C 0 7.130 13.021 9.253 6 M_BUF_00001 C19 C 0 8.127 13.509 8.191 7 M_BUF_00001 C1 C 0 7.801 11.835 9.974 8 M_BUF_00001 C2 C 0 6.875 11.087 10.929 9 M_BUF_00001 C3 C 0 5.651 10.565 10.212 10 M_BUF_00001 O3 O 0 6.003 9.547 9.258 11 M_BUF_00001 C4 C 0 4.944 11.684 9.466 12 M_BUF_00001 C5 C 0 5.862 12.487 8.533 13 M_BUF_00001 C6 C 0 5.085 13.615 7.851 14 M_BUF_00001 C7 C 0 4.725 14.744 8.815 15 M_BUF_00001 C8 C 0 5.975 15.298 9.506 16 M_BUF_00001 C14 C 0 5.637 16.513 10.389 17 M_BUF_00001 O14 O 0 5.115 17.568 9.552 18 M_BUF_00001 C15 C 0 4.560 16.291 11.457 19 M_BUF_00001 C16 C 0 4.732 17.427 12.445 20 M_BUF_00001 C17 C 0 6.181 17.956 12.324 21 M_BUF_00001 C20 C 0 6.302 19.455 12.103 22 M_BUF_00001 C22 C 0 7.449 20.145 12.578 23 M_BUF_00001 C23 C 0 7.633 21.473 12.350 24 M_BUF_00001 C24 C 0 6.668 22.217 11.661 25 M_BUF_00001 O24 O 0 6.734 23.400 11.366 26 M_BUF_00001 O21 O 0 5.542 21.548 11.268 27 M_BUF_00001 C21 C 0 5.398 20.189 11.472 28 M_BUF_00001 H1 H 0 8.196 17.226 9.600 29 M_BUF_00001 H2 H 0 7.577 18.546 9.911 30 M_BUF_00001 H3 H 0 8.630 17.996 10.758 31 M_BUF_00001 H4 H 0 6.834 15.513 12.689 32 M_BUF_00001 H5 H 0 8.283 16.157 12.346 33 M_BUF_00001 H6 H 0 8.654 14.994 10.383 34 M_BUF_00001 H7 H 0 8.382 14.098 11.573 35 M_BUF_00001 H8 H 0 6.104 13.815 10.887 36 M_BUF_00001 H9 H 0 8.927 13.721 8.527 37 M_BUF_00001 H10 H 0 7.775 14.271 7.690 38 M_BUF_00001 H11 H 0 8.283 12.825 7.487 39 M_BUF_00001 H12 H 0 8.716 12.134 10.404 40 M_BUF_00001 H13 H 0 8.110 11.222 9.257 41 M_BUF_00001 H14 H 0 7.466 10.342 11.155 42 M_BUF_00001 H15 H 0 6.549 11.678 11.638 43 M_BUF_00001 H16 H 0 4.990 10.153 10.812 44 M_BUF_00001 H17 H 0 6.203 9.053 9.664 45 M_BUF_00001 H18 H 0 4.110 11.316 8.913 46 M_BUF_00001 H19 H 0 4.457 12.291 10.104 47 M_BUF_00001 H20 H 0 6.104 11.898 7.862 48 M_BUF_00001 H21 H 0 4.234 13.171 7.487 49 M_BUF_00001 H22 H 0 5.646 13.957 7.079 50 M_BUF_00001 H23 H 0 4.222 15.418 8.345 51 M_BUF_00001 H24 H 0 4.086 14.460 9.482 52 M_BUF_00001 H25 H 0 6.525 15.607 8.849 53 M_BUF_00001 H26 H 0 5.609 17.524 8.838 54 M_BUF_00001 H27 H 0 3.727 16.314 11.091 55 M_BUF_00001 H28 H 0 4.630 15.497 11.842 56 M_BUF_00001 H29 H 0 4.494 17.194 13.343 57 M_BUF_00001 H30 H 0 4.123 18.075 12.281 58 M_BUF_00001 H31 H 0 6.649 17.744 13.161 59 M_BUF_00001 H32 H 0 8.122 19.631 13.107 60 M_BUF_00001 H33 H 0 8.444 21.878 12.625 61 M_BUF_00001 H34 H 0 4.494 19.929 11.101 62 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BUF_00001 O3 C3 SING 1 M_BUF_00001 C4 C3 SING 2 M_BUF_00001 C4 C5 SING 3 M_BUF_00001 C3 C2 SING 4 M_BUF_00001 C5 C6 SING 5 M_BUF_00001 C5 C10 SING 6 M_BUF_00001 C6 C7 SING 7 M_BUF_00001 C19 C10 SING 8 M_BUF_00001 C1 C10 SING 9 M_BUF_00001 C1 C2 SING 10 M_BUF_00001 C10 C9 SING 11 M_BUF_00001 C7 C8 SING 12 M_BUF_00001 C9 C8 SING 13 M_BUF_00001 C9 C11 SING 14 M_BUF_00001 C8 C14 SING 15 M_BUF_00001 C11 C12 SING 16 M_BUF_00001 C14 O14 SING 17 M_BUF_00001 C14 C15 SING 18 M_BUF_00001 C14 C13 SING 19 M_BUF_00001 C15 C16 SING 20 M_BUF_00001 C12 C13 SING 21 M_BUF_00001 C13 C18 SING 22 M_BUF_00001 C13 C17 SING 23 M_BUF_00001 C16 C17 SING 24 M_BUF_00001 C17 C20 SING 25 M_BUF_00001 C22 C20 SING 26 M_BUF_00001 C22 C23 DOUB 27 M_BUF_00001 C20 C21 DOUB 28 M_BUF_00001 C23 C24 SING 29 M_BUF_00001 C21 O21 SING 30 M_BUF_00001 C24 O21 SING 31 M_BUF_00001 C24 O24 DOUB 32 M_BUF_00001 C18 H1 SING 33 M_BUF_00001 C18 H2 SING 34 M_BUF_00001 C18 H3 SING 35 M_BUF_00001 C12 H4 SING 36 M_BUF_00001 C12 H5 SING 37 M_BUF_00001 C11 H6 SING 38 M_BUF_00001 C11 H7 SING 39 M_BUF_00001 C9 H8 SING 40 M_BUF_00001 C19 H9 SING 41 M_BUF_00001 C19 H10 SING 42 M_BUF_00001 C19 H11 SING 43 M_BUF_00001 C1 H12 SING 44 M_BUF_00001 C1 H13 SING 45 M_BUF_00001 C2 H14 SING 46 M_BUF_00001 C2 H15 SING 47 M_BUF_00001 C3 H16 SING 48 M_BUF_00001 O3 H17 SING 49 M_BUF_00001 C4 H18 SING 50 M_BUF_00001 C4 H19 SING 51 M_BUF_00001 C5 H20 SING 52 M_BUF_00001 C6 H21 SING 53 M_BUF_00001 C6 H22 SING 54 M_BUF_00001 C7 H23 SING 55 M_BUF_00001 C7 H24 SING 56 M_BUF_00001 C8 H25 SING 57 M_BUF_00001 O14 H26 SING 58 M_BUF_00001 C15 H27 SING 59 M_BUF_00001 C15 H28 SING 60 M_BUF_00001 C16 H29 SING 61 M_BUF_00001 C16 H30 SING 62 M_BUF_00001 C17 H31 SING 63 M_BUF_00001 C22 H32 SING 64 M_BUF_00001 C23 H33 SING 65 M_BUF_00001 C21 H34 SING 66 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BUF_00001 SMILES 'CC12CCC(CC1CCC3C2CCC4(C3(CCC4c5ccc(=O)oc5)O)C)O' M_BUF_00001 SMILES_CANONICAL ;C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4c5ccc(=O)oc5)O)C)O ; M_BUF_00001 InChI ;InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1 ; M_BUF_00001 InChIKey QEEBRPGZBVVINN-BMPKRDENSA-N # _pdbx_chem_comp_model_audit.model_id M_BUF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BVD_00001 # _pdbx_chem_comp_model.id M_BVD_00001 _pdbx_chem_comp_model.comp_id BVD # _pdbx_chem_comp_model_reference.model_id M_BVD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CASKAI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BVD_00001 experiment_temperature 295.0 M_BVD_00001 publication_doi None M_BVD_00001 r_factor 5.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BVD_00001 "O5'" O 0 -0.403 1.363 4.479 1 M_BVD_00001 "C5'" C 0 0.761 1.162 3.706 2 M_BVD_00001 "C4'" C 0 1.521 2.453 3.647 3 M_BVD_00001 "O4'" O 0 1.780 2.933 5.001 4 M_BVD_00001 "C1'" C 0 3.153 2.784 5.317 5 M_BVD_00001 N1 N 0 3.266 2.150 6.636 6 M_BVD_00001 C6 C 0 2.425 1.138 7.021 7 M_BVD_00001 C2 C 0 4.274 2.592 7.474 8 M_BVD_00001 O2 O 0 5.016 3.514 7.181 9 M_BVD_00001 N3 N 0 4.392 1.882 8.636 10 M_BVD_00001 C4 C 0 3.630 0.826 9.063 11 M_BVD_00001 O4 O 0 3.884 0.278 10.119 12 M_BVD_00001 C5 C 0 2.496 0.490 8.188 13 M_BVD_00001 C5A C 0 1.518 -0.523 8.565 14 M_BVD_00001 C5B C 0 1.478 -1.224 9.670 15 M_BVD_00001 BR BR 0 0.059 -2.417 9.989 16 M_BVD_00001 "C2'" C 0 3.762 1.968 4.199 17 M_BVD_00001 "C3'" C 0 2.889 2.362 3.013 18 M_BVD_00001 "O3'" O 0 3.211 3.653 2.522 19 M_BVD_00001 "HO5'" H 0 -0.852 0.797 4.695 20 M_BVD_00001 "H5'1" H 0 0.482 0.849 2.689 21 M_BVD_00001 "H5'2" H 0 1.385 0.384 4.170 22 M_BVD_00001 "H4'" H 0 0.923 3.197 3.100 23 M_BVD_00001 "H1'" H 0 3.643 3.769 5.343 24 M_BVD_00001 H6 H 0 1.650 0.842 6.330 25 M_BVD_00001 HN3 H 0 5.126 2.165 9.249 26 M_BVD_00001 H5A H 0 0.734 -0.718 7.848 27 M_BVD_00001 H5B H 0 2.264 -1.117 10.402 28 M_BVD_00001 "H2'1" H 0 3.693 0.890 4.407 29 M_BVD_00001 "H2'2" H 0 4.814 2.242 4.031 30 M_BVD_00001 "H3'" H 0 2.916 1.590 2.230 31 M_BVD_00001 "HO3'" H 0 4.334 3.600 2.368 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BVD_00001 "O5'" "C5'" SING 1 M_BVD_00001 "O5'" "HO5'" SING 2 M_BVD_00001 "C5'" "C4'" SING 3 M_BVD_00001 "C5'" "H5'1" SING 4 M_BVD_00001 "C5'" "H5'2" SING 5 M_BVD_00001 "C4'" "O4'" SING 6 M_BVD_00001 "C4'" "C3'" SING 7 M_BVD_00001 "C4'" "H4'" SING 8 M_BVD_00001 "O4'" "C1'" SING 9 M_BVD_00001 "C1'" N1 SING 10 M_BVD_00001 "C1'" "C2'" SING 11 M_BVD_00001 "C1'" "H1'" SING 12 M_BVD_00001 N1 C6 SING 13 M_BVD_00001 N1 C2 SING 14 M_BVD_00001 C6 C5 DOUB 15 M_BVD_00001 C6 H6 SING 16 M_BVD_00001 C2 O2 DOUB 17 M_BVD_00001 C2 N3 SING 18 M_BVD_00001 N3 C4 SING 19 M_BVD_00001 N3 HN3 SING 20 M_BVD_00001 C4 O4 DOUB 21 M_BVD_00001 C4 C5 SING 22 M_BVD_00001 C5 C5A SING 23 M_BVD_00001 C5A C5B DOUB 24 M_BVD_00001 C5A H5A SING 25 M_BVD_00001 C5B BR SING 26 M_BVD_00001 C5B H5B SING 27 M_BVD_00001 "C2'" "C3'" SING 28 M_BVD_00001 "C2'" "H2'1" SING 29 M_BVD_00001 "C2'" "H2'2" SING 30 M_BVD_00001 "C3'" "O3'" SING 31 M_BVD_00001 "C3'" "H3'" SING 32 M_BVD_00001 "O3'" "HO3'" SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BVD_00001 SMILES 'c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)C=CBr' M_BVD_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)/C=C/Br' M_BVD_00001 InChI ;InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1 ; M_BVD_00001 InChIKey ODZBBRURCPAEIQ-PIXDULNESA-N # _pdbx_chem_comp_model_audit.model_id M_BVD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BVF_00001 # _pdbx_chem_comp_model.id M_BVF_00001 _pdbx_chem_comp_model.comp_id BVF # _pdbx_chem_comp_model_reference.model_id M_BVF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMEPYD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BVF_00001 experiment_temperature 100.0 M_BVF_00001 publication_doi 10.1107/S0567740877009649 M_BVF_00001 r_factor 4.1 M_BVF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BVF_00001 C1 C 0 3.035 -0.626 -0.397 1 M_BVF_00001 C2 C 0 4.217 -0.436 0.295 2 M_BVF_00001 C3 C 0 4.171 0.203 1.537 3 M_BVF_00001 C4 C 0 2.943 0.631 2.006 4 M_BVF_00001 C5 C 0 1.786 0.425 1.225 5 M_BVF_00001 N6 N 0 1.828 -0.215 0.041 6 M_BVF_00001 N7 N 0 0.573 0.915 1.607 7 M_BVF_00001 C8 C 0 5.422 0.423 2.350 8 M_BVF_00001 H1 H 0 3.039 -1.045 -1.246 9 M_BVF_00001 H2 H 0 5.131 -0.760 -0.070 10 M_BVF_00001 H4 H 0 2.855 1.053 2.843 11 M_BVF_00001 HN71 H 0 0.493 1.250 2.439 12 M_BVF_00001 HN72 H 0 -0.146 0.636 1.094 13 M_BVF_00001 H81 H 0 5.255 0.629 3.241 14 M_BVF_00001 H82 H 0 6.015 -0.270 2.217 15 M_BVF_00001 H83 H 0 5.869 1.250 2.065 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BVF_00001 C1 C2 DOUB 1 M_BVF_00001 C1 N6 SING 2 M_BVF_00001 C1 H1 SING 3 M_BVF_00001 C2 C3 SING 4 M_BVF_00001 C2 H2 SING 5 M_BVF_00001 C3 C4 DOUB 6 M_BVF_00001 C3 C8 SING 7 M_BVF_00001 C4 C5 SING 8 M_BVF_00001 C4 H4 SING 9 M_BVF_00001 C5 N6 DOUB 10 M_BVF_00001 C5 N7 SING 11 M_BVF_00001 N7 HN71 SING 12 M_BVF_00001 N7 HN72 SING 13 M_BVF_00001 C8 H81 SING 14 M_BVF_00001 C8 H82 SING 15 M_BVF_00001 C8 H83 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BVF_00001 SMILES 'Cc1ccnc(c1)N' M_BVF_00001 SMILES_CANONICAL 'Cc1ccnc(c1)N' M_BVF_00001 InChI 'InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)' M_BVF_00001 InChIKey ORLGLBZRQYOWNA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BVF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BXA_00001 # _pdbx_chem_comp_model.id M_BXA_00001 _pdbx_chem_comp_model.comp_id BXA # _pdbx_chem_comp_model_reference.model_id M_BXA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BRMACA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BXA_00001 experiment_temperature 295.0 M_BXA_00001 publication_doi None M_BXA_00001 r_factor 6.6 M_BXA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BXA_00001 C1 C 0 3.536 -2.301 2.489 1 M_BXA_00001 O1 O 0 3.419 -1.592 3.438 2 M_BXA_00001 C2 C 0 2.505 -2.493 1.431 3 M_BXA_00001 O2 O 0 4.620 -3.003 2.252 4 M_BXA_00001 BR2 BR 0 0.828 -1.686 1.839 5 M_BXA_00001 H2 H 0 2.838 -2.114 0.821 6 M_BXA_00001 H2A H 0 2.223 -3.524 1.370 7 M_BXA_00001 HO2 H 0 4.874 -3.047 3.162 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BXA_00001 O1 C1 DOUB 1 M_BXA_00001 O2 C1 SING 2 M_BXA_00001 C1 C2 SING 3 M_BXA_00001 C2 BR2 SING 4 M_BXA_00001 C2 H2 SING 5 M_BXA_00001 C2 H2A SING 6 M_BXA_00001 O2 HO2 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BXA_00001 SMILES 'C(C(=O)O)Br' M_BXA_00001 SMILES_CANONICAL 'C(C(=O)O)Br' M_BXA_00001 InChI 'InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)' M_BXA_00001 InChIKey KDPAWGWELVVRCH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BXA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BYA_00001 # _pdbx_chem_comp_model.id M_BYA_00001 _pdbx_chem_comp_model.comp_id BYA # _pdbx_chem_comp_model_reference.model_id M_BYA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VUNYOS10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BYA_00001 experiment_temperature 295.0 M_BYA_00001 publication_doi 10.1107/S010827019301087X M_BYA_00001 r_factor 5.0 M_BYA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BYA_00001 C2 C 0 8.513 0.533 3.550 1 M_BYA_00001 C4 C 0 9.318 1.561 4.281 2 M_BYA_00001 C5 C 0 8.616 2.908 4.419 3 M_BYA_00001 N6 N 0 7.374 2.753 5.187 4 M_BYA_00001 C7 C 0 6.463 3.723 5.247 5 M_BYA_00001 C9 C 0 5.243 3.450 6.072 6 M_BYA_00001 C14 C 0 4.733 2.168 6.207 7 M_BYA_00001 C13 C 0 3.570 1.962 6.945 8 M_BYA_00001 C12 C 0 2.930 3.022 7.538 9 M_BYA_00001 C11 C 0 3.430 4.294 7.401 10 M_BYA_00001 C10 C 0 4.582 4.512 6.658 11 M_BYA_00001 O8 O 0 6.581 4.795 4.653 12 M_BYA_00001 O3 O 0 8.038 0.960 2.396 13 M_BYA_00001 O1 O 0 8.319 -0.583 3.948 14 M_BYA_00001 H4 H 0 9.521 1.186 5.273 15 M_BYA_00001 H4A H 0 10.249 1.706 3.754 16 M_BYA_00001 H5 H 0 8.378 3.283 3.435 17 M_BYA_00001 H5A H 0 9.263 3.609 4.925 18 M_BYA_00001 HN6 H 0 7.275 2.088 5.806 19 M_BYA_00001 H14 H 0 5.235 1.335 5.738 20 M_BYA_00001 H13 H 0 3.167 0.966 7.052 21 M_BYA_00001 H12 H 0 2.037 2.855 8.124 22 M_BYA_00001 H11 H 0 2.918 5.130 7.856 23 M_BYA_00001 H10 H 0 4.973 5.512 6.543 24 M_BYA_00001 HO3 H 0 7.581 0.249 1.933 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BYA_00001 O1 C2 DOUB 1 M_BYA_00001 C4 C2 SING 2 M_BYA_00001 C2 O3 SING 3 M_BYA_00001 C5 C4 SING 4 M_BYA_00001 C4 H4 SING 5 M_BYA_00001 C4 H4A SING 6 M_BYA_00001 N6 C5 SING 7 M_BYA_00001 C5 H5 SING 8 M_BYA_00001 C5 H5A SING 9 M_BYA_00001 C7 N6 SING 10 M_BYA_00001 N6 HN6 SING 11 M_BYA_00001 C9 C7 SING 12 M_BYA_00001 C7 O8 DOUB 13 M_BYA_00001 C10 C9 DOUB 14 M_BYA_00001 C14 C9 SING 15 M_BYA_00001 C13 C14 DOUB 16 M_BYA_00001 C14 H14 SING 17 M_BYA_00001 C12 C13 SING 18 M_BYA_00001 C13 H13 SING 19 M_BYA_00001 C12 C11 DOUB 20 M_BYA_00001 C12 H12 SING 21 M_BYA_00001 C11 C10 SING 22 M_BYA_00001 C11 H11 SING 23 M_BYA_00001 C10 H10 SING 24 M_BYA_00001 O3 HO3 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BYA_00001 SMILES 'c1ccc(cc1)C(=O)NCCC(=O)O' M_BYA_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)NCCC(=O)O' M_BYA_00001 InChI ;InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13) ; M_BYA_00001 InChIKey CWXYHOHYCJXYFQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BYA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BYZ_00001 # _pdbx_chem_comp_model.id M_BYZ_00001 _pdbx_chem_comp_model.comp_id BYZ # _pdbx_chem_comp_model_reference.model_id M_BYZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEKWEJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BYZ_00001 experiment_temperature 120.0 M_BYZ_00001 publication_doi 10.1021/cg301391s M_BYZ_00001 r_factor 5.4 M_BYZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BYZ_00001 BR4 BR 0 8.459 1.667 1.153 1 M_BYZ_00001 C4 C 0 7.636 3.330 0.897 2 M_BYZ_00001 C5 C 0 7.323 3.904 -0.323 3 M_BYZ_00001 N1 N 0 6.716 5.061 -0.031 4 M_BYZ_00001 N2 N 0 6.606 5.278 1.299 5 M_BYZ_00001 C3 C 0 7.175 4.211 1.877 6 M_BYZ_00001 H1 H 0 7.501 3.550 -1.187 7 M_BYZ_00001 H2 H 0 6.432 5.671 -0.576 8 M_BYZ_00001 H3 H 0 7.252 4.075 2.814 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BYZ_00001 N2 C3 DOUB 1 M_BYZ_00001 N2 N1 SING 2 M_BYZ_00001 C3 C4 SING 3 M_BYZ_00001 N1 C5 SING 4 M_BYZ_00001 C4 C5 DOUB 5 M_BYZ_00001 C4 BR4 SING 6 M_BYZ_00001 C5 H1 SING 7 M_BYZ_00001 N1 H2 SING 8 M_BYZ_00001 C3 H3 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BYZ_00001 SMILES 'c1c(cn[nH]1)Br' M_BYZ_00001 SMILES_CANONICAL 'c1c(cn[nH]1)Br' M_BYZ_00001 InChI 'InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)' M_BYZ_00001 InChIKey WVGCPEDBFHEHEZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BYZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BZE_00001 # _pdbx_chem_comp_model.id M_BZE_00001 _pdbx_chem_comp_model.comp_id BZE # _pdbx_chem_comp_model_reference.model_id M_BZE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YONQAT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BZE_00001 experiment_temperature 153.0 M_BZE_00001 publication_doi 10.1039/b108070a M_BZE_00001 r_factor 3.8 M_BZE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BZE_00001 N13 N 0 5.104 3.171 4.283 1 M_BZE_00001 C8 C 0 4.443 3.785 3.300 2 M_BZE_00001 N11 N 0 3.144 3.466 3.125 3 M_BZE_00001 C7 C 0 2.539 4.087 2.104 4 M_BZE_00001 N12 N 0 1.252 3.791 1.868 5 M_BZE_00001 N3 N 0 3.116 5.008 1.291 6 M_BZE_00001 N4 N 0 5.121 4.714 2.570 7 M_BZE_00001 C1 C 0 4.396 5.274 1.607 8 M_BZE_00001 C2 C 0 5.064 6.317 0.780 9 M_BZE_00001 C6 C 0 4.307 7.286 0.128 10 M_BZE_00001 C10 C 0 4.934 8.251 -0.648 11 M_BZE_00001 C14 C 0 6.315 8.250 -0.785 12 M_BZE_00001 C9 C 0 7.075 7.295 -0.128 13 M_BZE_00001 C5 C 0 6.454 6.334 0.657 14 M_BZE_00001 H1 H 0 4.672 2.592 4.740 15 M_BZE_00001 H2 H 0 5.999 3.212 4.325 16 M_BZE_00001 H3 H 0 0.806 3.315 2.438 17 M_BZE_00001 H4 H 0 0.905 4.068 1.114 18 M_BZE_00001 H5 H 0 3.335 7.279 0.228 19 M_BZE_00001 H6 H 0 4.382 8.941 -1.056 20 M_BZE_00001 H7 H 0 6.711 8.912 -1.311 21 M_BZE_00001 H8 H 0 7.969 7.300 -0.204 22 M_BZE_00001 H9 H 0 6.973 5.667 1.100 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BZE_00001 C6 C10 DOUB 1 M_BZE_00001 C6 C2 SING 2 M_BZE_00001 C10 C14 SING 3 M_BZE_00001 N13 C8 SING 4 M_BZE_00001 C8 N4 DOUB 5 M_BZE_00001 C8 N11 SING 6 M_BZE_00001 N4 C1 SING 7 M_BZE_00001 N11 C7 DOUB 8 M_BZE_00001 C1 C2 SING 9 M_BZE_00001 C1 N3 DOUB 10 M_BZE_00001 C2 C5 DOUB 11 M_BZE_00001 C14 C9 DOUB 12 M_BZE_00001 C7 N3 SING 13 M_BZE_00001 C7 N12 SING 14 M_BZE_00001 C5 C9 SING 15 M_BZE_00001 N13 H1 SING 16 M_BZE_00001 N13 H2 SING 17 M_BZE_00001 N12 H3 SING 18 M_BZE_00001 N12 H4 SING 19 M_BZE_00001 C6 H5 SING 20 M_BZE_00001 C10 H6 SING 21 M_BZE_00001 C14 H7 SING 22 M_BZE_00001 C9 H8 SING 23 M_BZE_00001 C5 H9 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BZE_00001 SMILES 'c1ccc(cc1)c2nc(nc(n2)N)N' M_BZE_00001 SMILES_CANONICAL 'c1ccc(cc1)c2nc(nc(n2)N)N' M_BZE_00001 InChI 'InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)' M_BZE_00001 InChIKey GZVHEAJQGPRDLQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BZE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BZI_00001 # _pdbx_chem_comp_model.id M_BZI_00001 _pdbx_chem_comp_model.comp_id BZI # _pdbx_chem_comp_model_reference.model_id M_BZI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BZDMAZ02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BZI_00001 experiment_temperature 294.0 M_BZI_00001 publication_doi None M_BZI_00001 r_factor 2.67 M_BZI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BZI_00001 N1 N 0 3.472 6.254 3.900 1 M_BZI_00001 C2 C 0 3.273 7.499 4.362 2 M_BZI_00001 N3 N 0 4.100 7.853 5.320 3 M_BZI_00001 C3A C 0 4.917 6.741 5.492 4 M_BZI_00001 C4 C 0 5.991 6.535 6.355 5 M_BZI_00001 C5 C 0 6.630 5.325 6.303 6 M_BZI_00001 C6 C 0 6.221 4.321 5.432 7 M_BZI_00001 C7 C 0 5.165 4.495 4.570 8 M_BZI_00001 C7A C 0 4.527 5.731 4.616 9 M_BZI_00001 HN1 H 0 3.042 5.819 3.234 10 M_BZI_00001 H2 H 0 2.584 8.078 4.052 11 M_BZI_00001 H4 H 0 6.267 7.261 6.960 12 M_BZI_00001 H5 H 0 7.380 5.152 6.953 13 M_BZI_00001 H6 H 0 6.674 3.471 5.412 14 M_BZI_00001 H7 H 0 4.852 3.825 3.955 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BZI_00001 N1 C2 SING 1 M_BZI_00001 N1 C7A SING 2 M_BZI_00001 N1 HN1 SING 3 M_BZI_00001 C2 N3 DOUB 4 M_BZI_00001 C2 H2 SING 5 M_BZI_00001 N3 C3A SING 6 M_BZI_00001 C3A C4 DOUB 7 M_BZI_00001 C3A C7A SING 8 M_BZI_00001 C4 C5 SING 9 M_BZI_00001 C4 H4 SING 10 M_BZI_00001 C5 C6 DOUB 11 M_BZI_00001 C5 H5 SING 12 M_BZI_00001 C6 C7 SING 13 M_BZI_00001 C6 H6 SING 14 M_BZI_00001 C7 C7A DOUB 15 M_BZI_00001 C7 H7 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BZI_00001 SMILES 'c1ccc2c(c1)[nH]cn2' M_BZI_00001 SMILES_CANONICAL 'c1ccc2c(c1)[nH]cn2' M_BZI_00001 InChI 'InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)' M_BZI_00001 InChIKey HYZJCKYKOHLVJF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BZI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_BZQ_00001 # _pdbx_chem_comp_model.id M_BZQ_00001 _pdbx_chem_comp_model.comp_id BZQ # _pdbx_chem_comp_model_reference.model_id M_BZQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MUPXIE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BZQ_00001 experiment_temperature 110.0 M_BZQ_00001 publication_doi 10.1021/om020276a M_BZQ_00001 r_factor 2.92 M_BZQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BZQ_00001 C1 C 0 3.988 15.486 -3.523 1 M_BZQ_00001 C2 C 0 4.115 14.410 -4.386 2 M_BZQ_00001 C3 C 0 3.875 13.105 -3.934 3 M_BZQ_00001 C4 C 0 3.499 12.906 -2.632 4 M_BZQ_00001 C5 C 0 3.408 13.973 -1.720 5 M_BZQ_00001 C6 C 0 3.647 15.273 -2.190 6 M_BZQ_00001 C7 C 0 3.210 13.768 -0.263 7 M_BZQ_00001 C8 C 0 1.098 12.422 -0.563 8 M_BZQ_00001 C9 C 0 2.136 12.861 0.242 9 M_BZQ_00001 C10 C 0 2.144 12.499 1.580 10 M_BZQ_00001 C11 C 0 1.135 11.708 2.101 11 M_BZQ_00001 C12 C 0 0.109 11.279 1.281 12 M_BZQ_00001 C13 C 0 0.089 11.647 -0.060 13 M_BZQ_00001 O O 0 3.960 14.341 0.505 14 M_BZQ_00001 H1 H 0 4.131 16.352 -3.833 15 M_BZQ_00001 H2 H 0 4.360 14.555 -5.272 16 M_BZQ_00001 H3 H 0 3.970 12.383 -4.512 17 M_BZQ_00001 H4 H 0 3.300 12.044 -2.343 18 M_BZQ_00001 H6 H 0 3.576 15.995 -1.609 19 M_BZQ_00001 H8 H 0 1.086 12.660 -1.463 20 M_BZQ_00001 H10 H 0 2.833 12.792 2.132 21 M_BZQ_00001 H11 H 0 1.147 11.466 2.999 22 M_BZQ_00001 H12 H 0 -0.568 10.744 1.626 23 M_BZQ_00001 H13 H 0 -0.605 11.367 -0.612 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BZQ_00001 C1 C2 DOUB 1 M_BZQ_00001 C1 C6 SING 2 M_BZQ_00001 C1 H1 SING 3 M_BZQ_00001 C2 C3 SING 4 M_BZQ_00001 C2 H2 SING 5 M_BZQ_00001 C3 C4 DOUB 6 M_BZQ_00001 C3 H3 SING 7 M_BZQ_00001 C4 C5 SING 8 M_BZQ_00001 C4 H4 SING 9 M_BZQ_00001 C5 C6 DOUB 10 M_BZQ_00001 C5 C7 SING 11 M_BZQ_00001 C6 H6 SING 12 M_BZQ_00001 C7 C9 SING 13 M_BZQ_00001 C7 O DOUB 14 M_BZQ_00001 C8 C9 DOUB 15 M_BZQ_00001 C8 C13 SING 16 M_BZQ_00001 C8 H8 SING 17 M_BZQ_00001 C9 C10 SING 18 M_BZQ_00001 C10 C11 DOUB 19 M_BZQ_00001 C10 H10 SING 20 M_BZQ_00001 C11 C12 SING 21 M_BZQ_00001 C11 H11 SING 22 M_BZQ_00001 C12 C13 DOUB 23 M_BZQ_00001 C12 H12 SING 24 M_BZQ_00001 C13 H13 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BZQ_00001 SMILES 'c1ccc(cc1)C(=O)c2ccccc2' M_BZQ_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)c2ccccc2' M_BZQ_00001 InChI 'InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H' M_BZQ_00001 InChIKey RWCCWEUUXYIKHB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_BZQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_C0R_00001 # _pdbx_chem_comp_model.id M_C0R_00001 _pdbx_chem_comp_model.comp_id C0R # _pdbx_chem_comp_model_reference.model_id M_C0R_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CORTIC01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_C0R_00001 experiment_temperature 173.0 M_C0R_00001 publication_doi 10.1248/cpb.53.792 M_C0R_00001 r_factor 4.25 M_C0R_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_C0R_00001 C1 C 0 9.288 2.579 4.691 1 M_C0R_00001 C2 C 0 10.046 1.954 5.955 2 M_C0R_00001 C3 C 0 9.230 2.020 7.122 3 M_C0R_00001 C4 C 0 7.777 1.898 6.799 4 M_C0R_00001 C5 C 0 7.141 1.853 5.546 5 M_C0R_00001 C6 C 0 5.659 1.580 5.285 6 M_C0R_00001 C7 C 0 4.929 2.641 4.373 7 M_C0R_00001 C8 C 0 5.525 2.775 3.041 8 M_C0R_00001 C9 C 0 7.061 3.035 3.320 9 M_C0R_00001 C10 C 0 7.869 2.013 4.298 10 M_C0R_00001 C11 C 0 7.715 3.330 2.020 11 M_C0R_00001 C12 C 0 6.912 4.362 1.090 12 M_C0R_00001 C13 C 0 5.394 4.078 0.834 13 M_C0R_00001 C14 C 0 4.880 3.939 2.216 14 M_C0R_00001 C15 C 0 3.348 4.014 1.909 15 M_C0R_00001 C16 C 0 3.089 4.993 0.725 16 M_C0R_00001 C17 C 0 4.485 5.263 0.237 17 M_C0R_00001 C18 C 0 5.055 2.835 -0.049 18 M_C0R_00001 C19 C 0 7.937 0.580 3.716 19 M_C0R_00001 C20 C 0 4.416 5.423 -1.278 20 M_C0R_00001 C21 C 0 5.630 5.977 -1.854 21 M_C0R_00001 O1 O 0 9.763 2.107 8.299 22 M_C0R_00001 O2 O 0 7.882 2.113 1.308 23 M_C0R_00001 O3 O 0 3.444 5.122 -2.059 24 M_C0R_00001 O4 O 0 5.380 6.125 -3.256 25 M_C0R_00001 H11A H 0 9.223 3.542 4.845 26 M_C0R_00001 H12 H 0 9.813 2.485 3.946 27 M_C0R_00001 H21 H 0 10.264 0.982 5.720 28 M_C0R_00001 H22 H 0 10.898 2.452 6.217 29 M_C0R_00001 H4 H 0 7.226 1.819 7.540 30 M_C0R_00001 H61 H 0 5.535 0.732 4.853 31 M_C0R_00001 H62 H 0 5.216 1.554 6.176 32 M_C0R_00001 H71 H 0 5.017 3.493 4.857 33 M_C0R_00001 H72 H 0 3.980 2.437 4.252 34 M_C0R_00001 H8 H 0 5.356 1.920 2.553 35 M_C0R_00001 H9 H 0 7.137 3.872 3.812 36 M_C0R_00001 H11 H 0 8.578 3.706 2.320 37 M_C0R_00001 H121 H 0 7.352 4.390 0.212 38 M_C0R_00001 H122 H 0 7.059 5.222 1.488 39 M_C0R_00001 H14 H 0 5.170 4.761 2.723 40 M_C0R_00001 H151 H 0 2.894 4.373 2.679 41 M_C0R_00001 H152 H 0 3.008 3.098 1.629 42 M_C0R_00001 H161 H 0 2.485 4.598 -0.055 43 M_C0R_00001 H162 H 0 2.671 5.850 1.024 44 M_C0R_00001 H17 H 0 4.837 6.030 0.651 45 M_C0R_00001 H181 H 0 5.644 2.765 -0.801 46 M_C0R_00001 H182 H 0 5.159 2.018 0.370 47 M_C0R_00001 H183 H 0 4.220 2.787 -0.487 48 M_C0R_00001 H191 H 0 7.113 0.302 3.302 49 M_C0R_00001 H192 H 0 8.643 0.463 3.205 50 M_C0R_00001 H193 H 0 8.153 -0.087 4.426 51 M_C0R_00001 H211 H 0 6.372 5.377 -1.657 52 M_C0R_00001 H212 H 0 5.870 6.765 -1.425 53 M_C0R_00001 HO2 H 0 8.237 1.529 1.899 54 M_C0R_00001 HO4 H 0 4.584 5.614 -3.482 55 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_C0R_00001 C1 C2 SING 1 M_C0R_00001 C1 C10 SING 2 M_C0R_00001 C1 H11A SING 3 M_C0R_00001 C1 H12 SING 4 M_C0R_00001 C2 C3 SING 5 M_C0R_00001 C2 H21 SING 6 M_C0R_00001 C2 H22 SING 7 M_C0R_00001 C3 C4 SING 8 M_C0R_00001 C3 O1 DOUB 9 M_C0R_00001 C4 C5 DOUB 10 M_C0R_00001 C4 H4 SING 11 M_C0R_00001 C5 C6 SING 12 M_C0R_00001 C5 C10 SING 13 M_C0R_00001 C6 C7 SING 14 M_C0R_00001 C6 H61 SING 15 M_C0R_00001 C6 H62 SING 16 M_C0R_00001 C7 C8 SING 17 M_C0R_00001 C7 H71 SING 18 M_C0R_00001 C7 H72 SING 19 M_C0R_00001 C8 C9 SING 20 M_C0R_00001 C8 C14 SING 21 M_C0R_00001 C8 H8 SING 22 M_C0R_00001 C9 C10 SING 23 M_C0R_00001 C9 C11 SING 24 M_C0R_00001 C9 H9 SING 25 M_C0R_00001 C10 C19 SING 26 M_C0R_00001 C11 C12 SING 27 M_C0R_00001 C11 O2 SING 28 M_C0R_00001 C11 H11 SING 29 M_C0R_00001 C12 C13 SING 30 M_C0R_00001 C12 H121 SING 31 M_C0R_00001 C12 H122 SING 32 M_C0R_00001 C13 C14 SING 33 M_C0R_00001 C13 C17 SING 34 M_C0R_00001 C13 C18 SING 35 M_C0R_00001 C14 C15 SING 36 M_C0R_00001 C14 H14 SING 37 M_C0R_00001 C15 C16 SING 38 M_C0R_00001 C15 H151 SING 39 M_C0R_00001 C15 H152 SING 40 M_C0R_00001 C16 C17 SING 41 M_C0R_00001 C16 H161 SING 42 M_C0R_00001 C16 H162 SING 43 M_C0R_00001 C17 C20 SING 44 M_C0R_00001 C17 H17 SING 45 M_C0R_00001 C18 H181 SING 46 M_C0R_00001 C18 H182 SING 47 M_C0R_00001 C18 H183 SING 48 M_C0R_00001 C19 H191 SING 49 M_C0R_00001 C19 H192 SING 50 M_C0R_00001 C19 H193 SING 51 M_C0R_00001 C20 C21 SING 52 M_C0R_00001 C20 O3 DOUB 53 M_C0R_00001 C21 O4 SING 54 M_C0R_00001 C21 H211 SING 55 M_C0R_00001 C21 H212 SING 56 M_C0R_00001 O2 HO2 SING 57 M_C0R_00001 O4 HO4 SING 58 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_C0R_00001 SMILES 'CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O' M_C0R_00001 SMILES_CANONICAL 'C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O' M_C0R_00001 InChI ;InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 ; M_C0R_00001 InChIKey OMFXVFTZEKFJBZ-HJTSIMOOSA-N # _pdbx_chem_comp_model_audit.model_id M_C0R_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_C14_00001 # _pdbx_chem_comp_model.id M_C14_00001 _pdbx_chem_comp_model.comp_id C14 # _pdbx_chem_comp_model_reference.model_id M_C14_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JABKAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_C14_00001 experiment_temperature 150.0 M_C14_00001 publication_doi 10.1021/ol027190y M_C14_00001 r_factor 4.86 M_C14_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_C14_00001 C01 C 0 18.539 -2.804 18.623 1 M_C14_00001 C02 C 0 18.034 -2.165 17.400 2 M_C14_00001 C03 C 0 18.101 -2.672 16.066 3 M_C14_00001 C04 C 0 17.783 -1.781 14.984 4 M_C14_00001 C05 C 0 17.846 -2.266 13.564 5 M_C14_00001 C06 C 0 17.425 -1.634 12.158 6 M_C14_00001 C07 C 0 17.345 -1.543 10.604 7 M_C14_00001 C08 C 0 16.035 -0.963 9.921 8 M_C14_00001 C09 C 0 16.972 -0.712 8.662 9 M_C14_00001 C10 C 0 17.045 -0.909 7.094 10 M_C14_00001 C11 C 0 16.935 -1.301 5.579 11 M_C14_00001 C12 C 0 17.226 0.132 5.173 12 M_C14_00001 C13 C 0 16.588 0.291 3.906 13 M_C14_00001 C14 C 0 17.147 0.106 2.619 14 M_C14_00001 H011 H 0 18.427 -2.193 19.382 15 M_C14_00001 H012 H 0 19.491 -3.015 18.512 16 M_C14_00001 H013 H 0 18.038 -3.631 18.792 17 M_C14_00001 H021 H 0 17.075 -1.994 17.571 18 M_C14_00001 H022 H 0 18.470 -1.278 17.369 19 M_C14_00001 H031 H 0 19.018 -3.013 15.917 20 M_C14_00001 H032 H 0 17.488 -3.449 16.007 21 M_C14_00001 H041 H 0 18.390 -1.002 15.056 22 M_C14_00001 H042 H 0 16.866 -1.444 15.139 23 M_C14_00001 H051 H 0 18.800 -2.504 13.439 24 M_C14_00001 H052 H 0 17.362 -3.130 13.590 25 M_C14_00001 H061 H 0 16.456 -1.554 12.341 26 M_C14_00001 H062 H 0 17.768 -0.721 12.322 27 M_C14_00001 H071 H 0 18.107 -0.991 10.298 28 M_C14_00001 H072 H 0 17.488 -2.454 10.244 29 M_C14_00001 H081 H 0 15.683 -0.140 10.343 30 M_C14_00001 H082 H 0 15.321 -1.632 9.770 31 M_C14_00001 H091 H 0 17.816 -1.133 8.954 32 M_C14_00001 H092 H 0 17.145 0.266 8.742 33 M_C14_00001 H101 H 0 16.901 0.054 6.910 34 M_C14_00001 H102 H 0 18.032 -0.991 7.097 35 M_C14_00001 H111 H 0 16.031 -1.610 5.315 36 M_C14_00001 H112 H 0 17.626 -1.945 5.285 37 M_C14_00001 H121 H 0 16.855 0.766 5.834 38 M_C14_00001 H122 H 0 18.202 0.283 5.096 39 M_C14_00001 H131 H 0 16.234 1.215 3.906 40 M_C14_00001 H132 H 0 15.798 -0.304 3.936 41 M_C14_00001 H141 H 0 16.510 -0.378 2.053 42 M_C14_00001 H142 H 0 17.976 -0.410 2.694 43 M_C14_00001 H143 H 0 17.341 0.980 2.220 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_C14_00001 C01 C02 SING 1 M_C14_00001 C01 H011 SING 2 M_C14_00001 C01 H012 SING 3 M_C14_00001 C01 H013 SING 4 M_C14_00001 C02 C03 SING 5 M_C14_00001 C02 H021 SING 6 M_C14_00001 C02 H022 SING 7 M_C14_00001 C03 C04 SING 8 M_C14_00001 C03 H031 SING 9 M_C14_00001 C03 H032 SING 10 M_C14_00001 C04 C05 SING 11 M_C14_00001 C04 H041 SING 12 M_C14_00001 C04 H042 SING 13 M_C14_00001 C05 C06 SING 14 M_C14_00001 C05 H051 SING 15 M_C14_00001 C05 H052 SING 16 M_C14_00001 C06 C07 SING 17 M_C14_00001 C06 H061 SING 18 M_C14_00001 C06 H062 SING 19 M_C14_00001 C07 C08 SING 20 M_C14_00001 C07 H071 SING 21 M_C14_00001 C07 H072 SING 22 M_C14_00001 C08 C09 SING 23 M_C14_00001 C08 H081 SING 24 M_C14_00001 C08 H082 SING 25 M_C14_00001 C09 C10 SING 26 M_C14_00001 C09 H091 SING 27 M_C14_00001 C09 H092 SING 28 M_C14_00001 C10 C11 SING 29 M_C14_00001 C10 H101 SING 30 M_C14_00001 C10 H102 SING 31 M_C14_00001 C11 C12 SING 32 M_C14_00001 C11 H111 SING 33 M_C14_00001 C11 H112 SING 34 M_C14_00001 C12 C13 SING 35 M_C14_00001 C12 H121 SING 36 M_C14_00001 C12 H122 SING 37 M_C14_00001 C13 C14 SING 38 M_C14_00001 C13 H131 SING 39 M_C14_00001 C13 H132 SING 40 M_C14_00001 C14 H141 SING 41 M_C14_00001 C14 H142 SING 42 M_C14_00001 C14 H143 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_C14_00001 SMILES CCCCCCCCCCCCCC M_C14_00001 SMILES_CANONICAL CCCCCCCCCCCCCC M_C14_00001 InChI InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3 M_C14_00001 InChIKey BGHCVCJVXZWKCC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_C14_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_C1C_00001 # _pdbx_chem_comp_model.id M_C1C_00001 _pdbx_chem_comp_model.comp_id C1C # _pdbx_chem_comp_model_reference.model_id M_C1C_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TITZEB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_C1C_00001 experiment_temperature 223.0 M_C1C_00001 publication_doi 10.1007/BF01670334 M_C1C_00001 r_factor 4.2 M_C1C_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_C1C_00001 C1 C 0 6.206 3.159 -1.052 1 M_C1C_00001 C2 C 0 6.358 2.086 -0.241 2 M_C1C_00001 C3 C 0 5.382 1.762 0.742 3 M_C1C_00001 C4 C 0 4.234 2.592 0.862 4 M_C1C_00001 C5 C 0 4.106 3.699 -0.020 5 M_C1C_00001 C6 C 0 5.069 3.971 -0.945 6 M_C1C_00001 C7 C 0 5.525 0.639 1.583 7 M_C1C_00001 C8 C 0 4.592 0.362 2.533 8 M_C1C_00001 C9 C 0 3.461 1.209 2.704 9 M_C1C_00001 C10 C 0 3.264 2.294 1.873 10 M_C1C_00001 C11 C 0 2.097 3.230 1.983 11 M_C1C_00001 C12 C 0 2.312 4.452 2.698 12 M_C1C_00001 C13 C 0 1.287 5.442 2.706 13 M_C1C_00001 C14 C 0 0.085 5.195 2.011 14 M_C1C_00001 C15 C 0 -0.114 4.022 1.354 15 M_C1C_00001 C16 C 0 0.893 3.016 1.341 16 M_C1C_00001 C17 C 0 3.506 4.699 3.418 17 M_C1C_00001 C18 C 0 3.677 5.867 4.110 18 M_C1C_00001 C19 C 0 2.670 6.839 4.115 19 M_C1C_00001 C20 C 0 1.520 6.648 3.430 20 M_C1C_00001 C21 C 0 0.582 1.721 0.681 21 M_C1C_00001 O22 O 0 -0.433 1.762 -0.146 22 M_C1C_00001 O23 O 0 1.183 0.686 0.894 23 M_C1C_00001 C24 C 0 2.500 0.894 3.790 24 M_C1C_00001 O25 O 0 1.663 1.696 4.196 25 M_C1C_00001 O26 O 0 2.628 -0.300 4.304 26 M_C1C_00001 H1 H 0 6.908 3.372 -1.725 27 M_C1C_00001 H2 H 0 7.167 1.515 -0.336 28 M_C1C_00001 H5 H 0 3.301 4.286 0.042 29 M_C1C_00001 H6 H 0 4.960 4.756 -1.556 30 M_C1C_00001 H7 H 0 6.317 0.035 1.483 31 M_C1C_00001 H8 H 0 4.696 -0.443 3.113 32 M_C1C_00001 H14 H 0 -0.628 5.891 1.998 33 M_C1C_00001 H15 H 0 -0.982 3.859 0.873 34 M_C1C_00001 H17 H 0 4.234 4.016 3.418 35 M_C1C_00001 H18 H 0 4.523 6.033 4.616 36 M_C1C_00001 H19 H 0 2.807 7.686 4.627 37 M_C1C_00001 H20 H 0 0.823 7.362 3.428 38 M_C1C_00001 HO22 H 0 -0.708 0.805 -0.389 39 M_C1C_00001 HO26 H 0 1.975 -0.456 5.090 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_C1C_00001 C2 C1 DOUB 1 M_C1C_00001 C6 C1 SING 2 M_C1C_00001 C1 H1 SING 3 M_C1C_00001 C3 C2 SING 4 M_C1C_00001 C2 H2 SING 5 M_C1C_00001 C7 C3 DOUB 6 M_C1C_00001 C4 C3 SING 7 M_C1C_00001 C10 C4 DOUB 8 M_C1C_00001 C4 C5 SING 9 M_C1C_00001 C5 C6 DOUB 10 M_C1C_00001 C5 H5 SING 11 M_C1C_00001 C6 H6 SING 12 M_C1C_00001 C8 C7 SING 13 M_C1C_00001 C7 H7 SING 14 M_C1C_00001 C9 C8 DOUB 15 M_C1C_00001 C8 H8 SING 16 M_C1C_00001 C24 C9 SING 17 M_C1C_00001 C9 C10 SING 18 M_C1C_00001 C11 C10 SING 19 M_C1C_00001 C16 C11 DOUB 20 M_C1C_00001 C11 C12 SING 21 M_C1C_00001 C13 C12 SING 22 M_C1C_00001 C12 C17 DOUB 23 M_C1C_00001 C14 C13 SING 24 M_C1C_00001 C13 C20 DOUB 25 M_C1C_00001 C15 C14 DOUB 26 M_C1C_00001 C14 H14 SING 27 M_C1C_00001 C15 C16 SING 28 M_C1C_00001 C15 H15 SING 29 M_C1C_00001 C21 C16 SING 30 M_C1C_00001 C17 C18 SING 31 M_C1C_00001 C17 H17 SING 32 M_C1C_00001 C19 C18 DOUB 33 M_C1C_00001 C18 H18 SING 34 M_C1C_00001 C20 C19 SING 35 M_C1C_00001 C19 H19 SING 36 M_C1C_00001 C20 H20 SING 37 M_C1C_00001 O23 C21 DOUB 38 M_C1C_00001 C21 O22 SING 39 M_C1C_00001 O22 HO22 SING 40 M_C1C_00001 O25 C24 DOUB 41 M_C1C_00001 O26 C24 SING 42 M_C1C_00001 O26 HO26 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_C1C_00001 SMILES 'c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3C(=O)O)C(=O)O' M_C1C_00001 SMILES_CANONICAL 'c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3C(=O)O)C(=O)O' M_C1C_00001 InChI ;InChI=1S/C22H14O4/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H,(H,23,24)(H,25,26) ; M_C1C_00001 InChIKey YDZNRNHKJQTGCG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_C1C_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_C1M_00001 # _pdbx_chem_comp_model.id M_C1M_00001 _pdbx_chem_comp_model.comp_id C1M # _pdbx_chem_comp_model_reference.model_id M_C1M_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZAPJEH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_C1M_00001 experiment_temperature 293.0 M_C1M_00001 publication_doi 10.1107/S1600536812014353 M_C1M_00001 r_factor 4.94 M_C1M_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_C1M_00001 CL1 CL 0 4.066 8.862 7.557 1 M_C1M_00001 C2 C 0 3.489 10.210 6.627 2 M_C1M_00001 C3 C 0 2.973 11.302 7.282 3 M_C1M_00001 C4 C 0 2.529 12.386 6.556 4 M_C1M_00001 C5 C 0 2.597 12.358 5.179 5 M_C1M_00001 C6 C 0 3.095 11.258 4.517 6 M_C1M_00001 C7 C 0 3.551 10.174 5.248 7 M_C1M_00001 N8 N 0 2.147 13.503 4.443 8 M_C1M_00001 C9 C 0 2.319 13.857 3.165 9 M_C1M_00001 N10 N 0 1.764 15.021 2.953 10 M_C1M_00001 N11 N 0 1.221 15.390 4.150 11 M_C1M_00001 N12 N 0 1.447 14.488 5.044 12 M_C1M_00001 H3 H 0 2.924 11.310 8.210 13 M_C1M_00001 H7 H 0 3.896 9.429 4.815 14 M_C1M_00001 H4 H 0 2.184 13.132 6.993 15 M_C1M_00001 H6 H 0 3.126 11.243 3.587 16 M_C1M_00001 H9 H 0 2.766 13.351 2.524 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_C1M_00001 CL1 C2 SING 1 M_C1M_00001 C2 C3 SING 2 M_C1M_00001 C2 C7 DOUB 3 M_C1M_00001 C3 C4 DOUB 4 M_C1M_00001 C4 C5 SING 5 M_C1M_00001 C5 C6 DOUB 6 M_C1M_00001 C5 N8 SING 7 M_C1M_00001 C6 C7 SING 8 M_C1M_00001 N8 C9 SING 9 M_C1M_00001 N8 N12 SING 10 M_C1M_00001 C9 N10 DOUB 11 M_C1M_00001 N10 N11 SING 12 M_C1M_00001 N11 N12 DOUB 13 M_C1M_00001 C3 H3 SING 14 M_C1M_00001 C7 H7 SING 15 M_C1M_00001 C4 H4 SING 16 M_C1M_00001 C6 H6 SING 17 M_C1M_00001 C9 H9 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_C1M_00001 SMILES 'c1cc(ccc1n2cnnn2)Cl' M_C1M_00001 SMILES_CANONICAL 'c1cc(ccc1n2cnnn2)Cl' M_C1M_00001 InChI 'InChI=1S/C7H5ClN4/c8-6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H' M_C1M_00001 InChIKey FVXFXVKZUVWQGE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_C1M_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_C21_00001 # _pdbx_chem_comp_model.id M_C21_00001 _pdbx_chem_comp_model.comp_id C21 # _pdbx_chem_comp_model_reference.model_id M_C21_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TPENAC02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_C21_00001 experiment_temperature 295.0 M_C21_00001 publication_doi None M_C21_00001 r_factor 3.4 M_C21_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_C21_00001 O8 O 0 -2.651 1.414 9.547 1 M_C21_00001 C6 C 0 -1.978 1.127 8.551 2 M_C21_00001 O7 O 0 -0.849 1.706 8.259 3 M_C21_00001 C4 C 0 -2.416 0.083 7.631 4 M_C21_00001 S5 S 0 -1.529 -0.349 6.237 5 M_C21_00001 C3 C 0 -3.552 -0.670 7.755 6 M_C21_00001 C2 C 0 -3.682 -1.610 6.709 7 M_C21_00001 C1 C 0 -2.662 -1.539 5.825 8 M_C21_00001 HO7 H 0 -0.611 2.402 8.945 9 M_C21_00001 H3 H 0 -4.137 -0.569 8.461 10 M_C21_00001 H2 H 0 -4.358 -2.157 6.531 11 M_C21_00001 H1 H 0 -2.483 -2.073 5.114 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_C21_00001 O8 C6 DOUB 1 M_C21_00001 C6 O7 SING 2 M_C21_00001 C6 C4 SING 3 M_C21_00001 O7 HO7 SING 4 M_C21_00001 C4 S5 SING 5 M_C21_00001 C4 C3 DOUB 6 M_C21_00001 S5 C1 SING 7 M_C21_00001 C3 C2 SING 8 M_C21_00001 C3 H3 SING 9 M_C21_00001 C2 C1 DOUB 10 M_C21_00001 C2 H2 SING 11 M_C21_00001 C1 H1 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_C21_00001 SMILES 'c1cc(sc1)C(=O)O' M_C21_00001 SMILES_CANONICAL 'c1cc(sc1)C(=O)O' M_C21_00001 InChI 'InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)' M_C21_00001 InChIKey QERYCTSHXKAMIS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_C21_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_C2B_00001 # _pdbx_chem_comp_model.id M_C2B_00001 _pdbx_chem_comp_model.comp_id C2B # _pdbx_chem_comp_model_reference.model_id M_C2B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WIQNIV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_C2B_00001 experiment_temperature 199.0 M_C2B_00001 publication_doi 10.1007/s10847-012-0213-x M_C2B_00001 r_factor 4.81 M_C2B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_C2B_00001 N1 N 0 1.034 2.306 9.573 1 M_C2B_00001 CB C 0 0.988 2.287 8.078 2 M_C2B_00001 CG C 0 2.062 3.095 7.402 3 M_C2B_00001 CD1 C 0 2.636 4.223 7.974 4 M_C2B_00001 CE1 C 0 3.586 4.959 7.265 5 M_C2B_00001 CZ C 0 3.945 4.561 6.004 6 M_C2B_00001 CE2 C 0 3.390 3.420 5.425 7 M_C2B_00001 CD2 C 0 2.460 2.719 6.139 8 M_C2B_00001 CL CL 0 5.128 5.477 5.104 9 M_C2B_00001 HN11 H 0 1.658 2.767 9.988 10 M_C2B_00001 HN12 H 0 0.437 1.856 10.037 11 M_C2B_00001 HB1 H 0 1.061 1.348 7.773 12 M_C2B_00001 HB2 H 0 0.105 2.628 7.785 13 M_C2B_00001 HD1 H 0 2.381 4.495 8.848 14 M_C2B_00001 HE1 H 0 3.982 5.731 7.654 15 M_C2B_00001 HE2 H 0 3.653 3.138 4.556 16 M_C2B_00001 HD2 H 0 2.074 1.943 5.750 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_C2B_00001 N1 CB SING 1 M_C2B_00001 N1 HN11 SING 2 M_C2B_00001 N1 HN12 SING 3 M_C2B_00001 CB CG SING 4 M_C2B_00001 CB HB1 SING 5 M_C2B_00001 CB HB2 SING 6 M_C2B_00001 CG CD1 DOUB 7 M_C2B_00001 CG CD2 SING 8 M_C2B_00001 CD1 CE1 SING 9 M_C2B_00001 CD1 HD1 SING 10 M_C2B_00001 CE1 CZ DOUB 11 M_C2B_00001 CE1 HE1 SING 12 M_C2B_00001 CZ CE2 SING 13 M_C2B_00001 CZ CL SING 14 M_C2B_00001 CE2 CD2 DOUB 15 M_C2B_00001 CE2 HE2 SING 16 M_C2B_00001 CD2 HD2 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_C2B_00001 SMILES 'c1cc(ccc1CN)Cl' M_C2B_00001 SMILES_CANONICAL 'c1cc(ccc1CN)Cl' M_C2B_00001 InChI 'InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2' M_C2B_00001 InChIKey YMVFJGSXZNNUDW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_C2B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_C2M_00001 # _pdbx_chem_comp_model.id M_C2M_00001 _pdbx_chem_comp_model.comp_id C2M # _pdbx_chem_comp_model_reference.model_id M_C2M_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VEKYEP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_C2M_00001 experiment_temperature 295.0 M_C2M_00001 publication_doi None M_C2M_00001 r_factor 11.2 M_C2M_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_C2M_00001 N1 N 0 -0.410 2.881 11.397 1 M_C2M_00001 C2 C 0 -0.177 1.902 10.505 2 M_C2M_00001 N2 N 0 0.390 2.071 9.300 3 M_C2M_00001 C3 C 0 0.683 3.315 8.956 4 M_C2M_00001 C4 C 0 0.486 4.414 9.818 5 M_C2M_00001 C5 C 0 -0.098 4.128 11.014 6 M_C2M_00001 C6 C 0 0.872 5.790 9.381 7 M_C2M_00001 C7 C 0 2.215 6.170 9.455 8 M_C2M_00001 C8 C 0 2.608 7.430 9.070 9 M_C2M_00001 C9 C 0 1.696 8.344 8.642 10 M_C2M_00001 C10 C 0 0.395 7.973 8.552 11 M_C2M_00001 C11 C 0 -0.017 6.726 8.945 12 M_C2M_00001 N3 N 0 -0.478 0.658 10.861 13 M_C2M_00001 N4 N 0 1.251 3.487 7.735 14 M_C2M_00001 C12 C 0 -0.371 5.179 12.041 15 M_C2M_00001 CL1 CL 0 2.176 9.953 8.180 16 M_C2M_00001 CL2 CL 0 4.299 7.855 9.175 17 M_C2M_00001 H7 H 0 2.824 5.579 9.762 18 M_C2M_00001 H10 H 0 -0.256 8.555 8.190 19 M_C2M_00001 H11 H 0 -0.901 6.507 8.894 20 M_C2M_00001 HN31 H 0 -0.778 0.415 11.614 21 M_C2M_00001 HN32 H 0 -0.338 -0.059 10.177 22 M_C2M_00001 HN41 H 0 1.263 4.589 7.409 23 M_C2M_00001 HN42 H 0 1.545 2.815 7.312 24 M_C2M_00001 H121 H 0 -0.840 4.876 12.743 25 M_C2M_00001 H122 H 0 0.383 5.580 12.338 26 M_C2M_00001 H123 H 0 -0.774 5.617 11.585 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_C2M_00001 N1 C2 DOUB 1 M_C2M_00001 N1 C5 SING 2 M_C2M_00001 C2 N2 SING 3 M_C2M_00001 C2 N3 SING 4 M_C2M_00001 N2 C3 DOUB 5 M_C2M_00001 C3 C4 SING 6 M_C2M_00001 C3 N4 SING 7 M_C2M_00001 C4 C5 DOUB 8 M_C2M_00001 C4 C6 SING 9 M_C2M_00001 C5 C12 SING 10 M_C2M_00001 C6 C7 DOUB 11 M_C2M_00001 C6 C11 SING 12 M_C2M_00001 C7 C8 SING 13 M_C2M_00001 C7 H7 SING 14 M_C2M_00001 C8 C9 DOUB 15 M_C2M_00001 C8 CL2 SING 16 M_C2M_00001 C9 C10 SING 17 M_C2M_00001 C9 CL1 SING 18 M_C2M_00001 C10 C11 DOUB 19 M_C2M_00001 C10 H10 SING 20 M_C2M_00001 C11 H11 SING 21 M_C2M_00001 N3 HN31 SING 22 M_C2M_00001 N3 HN32 SING 23 M_C2M_00001 N4 HN41 SING 24 M_C2M_00001 N4 HN42 SING 25 M_C2M_00001 C12 H121 SING 26 M_C2M_00001 C12 H122 SING 27 M_C2M_00001 C12 H123 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_C2M_00001 SMILES 'Cc1c(c(nc(n1)N)N)c2ccc(c(c2)Cl)Cl' M_C2M_00001 SMILES_CANONICAL 'Cc1c(c(nc(n1)N)N)c2ccc(c(c2)Cl)Cl' M_C2M_00001 InChI ;InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17) ; M_C2M_00001 InChIKey VQJHOPSWBGJHQS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_C2M_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_C2U_00001 # _pdbx_chem_comp_model.id M_C2U_00001 _pdbx_chem_comp_model.comp_id C2U # _pdbx_chem_comp_model_reference.model_id M_C2U_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WECXAE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_C2U_00001 experiment_temperature 298.0 M_C2U_00001 publication_doi None M_C2U_00001 r_factor 4.31 M_C2U_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_C2U_00001 O7B O 0 -2.180 14.224 5.791 1 M_C2U_00001 C7 C 0 -2.442 15.481 5.585 2 M_C2U_00001 O7A O 0 -3.274 15.869 4.753 3 M_C2U_00001 C6 C 0 -1.659 16.416 6.403 4 M_C2U_00001 C1 C 0 -0.712 15.928 7.301 5 M_C2U_00001 C5 C 0 -1.845 17.800 6.264 6 M_C2U_00001 O5 O 0 -2.735 18.348 5.422 7 M_C2U_00001 C4 C 0 -1.078 18.649 7.062 8 M_C2U_00001 CL4 CL 0 -1.299 20.358 6.909 9 M_C2U_00001 C3 C 0 -0.145 18.167 7.944 10 M_C2U_00001 C2 C 0 0.032 16.801 8.057 11 M_C2U_00001 CL2 CL 0 1.221 16.176 9.147 12 M_C2U_00001 HO7B H 0 -2.653 13.764 5.303 13 M_C2U_00001 H1 H 0 -0.582 15.012 7.387 14 M_C2U_00001 HO5 H 0 -3.133 17.755 5.020 15 M_C2U_00001 H3 H 0 0.362 18.752 8.460 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_C2U_00001 O7B C7 SING 1 M_C2U_00001 C7 O7A DOUB 2 M_C2U_00001 C7 C6 SING 3 M_C2U_00001 C6 C1 DOUB 4 M_C2U_00001 C6 C5 SING 5 M_C2U_00001 C1 C2 SING 6 M_C2U_00001 C5 O5 SING 7 M_C2U_00001 C5 C4 DOUB 8 M_C2U_00001 C4 CL4 SING 9 M_C2U_00001 C4 C3 SING 10 M_C2U_00001 C3 C2 DOUB 11 M_C2U_00001 C2 CL2 SING 12 M_C2U_00001 O7B HO7B SING 13 M_C2U_00001 C1 H1 SING 14 M_C2U_00001 O5 HO5 SING 15 M_C2U_00001 C3 H3 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_C2U_00001 SMILES 'c1c(cc(c(c1C(=O)O)O)Cl)Cl' M_C2U_00001 SMILES_CANONICAL 'c1c(cc(c(c1C(=O)O)O)Cl)Cl' M_C2U_00001 InChI 'InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)' M_C2U_00001 InChIKey CNJGWCQEGROXEE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_C2U_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_C5E_00001 # _pdbx_chem_comp_model.id M_C5E_00001 _pdbx_chem_comp_model.comp_id C5E # _pdbx_chem_comp_model_reference.model_id M_C5E_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FITPIH02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_C5E_00001 experiment_temperature 295.0 M_C5E_00001 publication_doi None M_C5E_00001 r_factor 3.03 M_C5E_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_C5E_00001 O O 0 5.816 3.253 2.523 1 M_C5E_00001 C C 0 4.629 2.903 2.445 2 M_C5E_00001 N N 0 3.740 3.659 1.662 3 M_C5E_00001 C5 C 0 4.365 4.806 0.956 4 M_C5E_00001 C6 C 0 3.440 5.616 0.064 5 M_C5E_00001 C10 C 0 2.784 6.771 0.802 6 M_C5E_00001 N1 N 0 1.969 6.273 1.907 7 M_C5E_00001 C9 C 0 0.931 5.369 1.423 8 M_C5E_00001 C8 C 0 1.549 4.200 0.650 9 M_C5E_00001 C7 C 0 2.356 4.729 -0.525 10 M_C5E_00001 C4 C 0 2.414 3.332 1.516 11 M_C5E_00001 C3 C 0 1.941 2.211 2.139 12 M_C5E_00001 C2 C 0 2.780 1.406 2.904 13 M_C5E_00001 C1 C 0 4.084 1.743 3.053 14 M_C5E_00001 H1 H 0 4.653 1.183 3.586 15 M_C5E_00001 H51C H 0 5.076 4.464 0.408 16 M_C5E_00001 H52C H 0 4.728 5.398 1.620 17 M_C5E_00001 H6 H 0 3.987 5.980 -0.634 18 M_C5E_00001 H101 H 0 3.466 7.352 1.148 19 M_C5E_00001 H102 H 0 2.226 7.259 0.194 20 M_C5E_00001 H71C H 0 2.750 4.002 -1.012 21 M_C5E_00001 H72C H 0 1.792 5.240 -1.111 22 M_C5E_00001 HA H 0 2.532 5.802 2.528 23 M_C5E_00001 H91C H 0 0.339 5.852 0.839 24 M_C5E_00001 H92C H 0 0.435 5.026 2.168 25 M_C5E_00001 H8 H 0 0.827 3.651 0.336 26 M_C5E_00001 H2 H 0 2.437 0.614 3.322 27 M_C5E_00001 H3 H 0 1.015 1.975 2.049 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_C5E_00001 O C DOUB 1 M_C5E_00001 C N SING 2 M_C5E_00001 C C1 SING 3 M_C5E_00001 N C5 SING 4 M_C5E_00001 N C4 SING 5 M_C5E_00001 C5 C6 SING 6 M_C5E_00001 C6 C10 SING 7 M_C5E_00001 C6 C7 SING 8 M_C5E_00001 C10 N1 SING 9 M_C5E_00001 N1 C9 SING 10 M_C5E_00001 C9 C8 SING 11 M_C5E_00001 C8 C7 SING 12 M_C5E_00001 C8 C4 SING 13 M_C5E_00001 C4 C3 DOUB 14 M_C5E_00001 C3 C2 SING 15 M_C5E_00001 C2 C1 DOUB 16 M_C5E_00001 C1 H1 SING 17 M_C5E_00001 C5 H51C SING 18 M_C5E_00001 C5 H52C SING 19 M_C5E_00001 C6 H6 SING 20 M_C5E_00001 C10 H101 SING 21 M_C5E_00001 C10 H102 SING 22 M_C5E_00001 C7 H71C SING 23 M_C5E_00001 C7 H72C SING 24 M_C5E_00001 N1 HA SING 25 M_C5E_00001 C9 H91C SING 26 M_C5E_00001 C9 H92C SING 27 M_C5E_00001 C8 H8 SING 28 M_C5E_00001 C3 H3 SING 29 M_C5E_00001 C2 H2 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_C5E_00001 SMILES 'c1cc2n(c(=O)c1)CC3CC2CNC3' M_C5E_00001 SMILES_CANONICAL 'c1cc2n(c(=O)c1)C[C@H]3C[C@@H]2CNC3' M_C5E_00001 InChI ;InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 ; M_C5E_00001 InChIKey ANJTVLIZGCUXLD-DTWKUNHWSA-N # _pdbx_chem_comp_model_audit.model_id M_C5E_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CA1_00001 # _pdbx_chem_comp_model.id M_CA1_00001 _pdbx_chem_comp_model.comp_id CA1 # _pdbx_chem_comp_model_reference.model_id M_CA1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YARZUN02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CA1_00001 experiment_temperature 293.0 M_CA1_00001 publication_doi 10.1107/S010876810603477X M_CA1_00001 r_factor 5.44 M_CA1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CA1_00001 CX5 C 0 -2.076 8.028 5.795 1 M_CA1_00001 CX6 C 0 -1.016 6.970 5.783 2 M_CA1_00001 CX7 C 0 -0.380 6.759 4.456 3 M_CA1_00001 OX8 O 0 -0.608 7.376 3.451 4 M_CA1_00001 OX9 O 0 0.502 5.748 4.488 5 M_CA1_00001 CJ1 C 0 1.212 5.472 3.256 6 M_CA1_00001 CJ2 C 0 2.207 4.415 3.539 7 M_CA1_00001 H1 H 0 -2.408 8.110 6.692 8 M_CA1_00001 HX51 H 0 -2.770 7.686 5.227 9 M_CA1_00001 HX52 H 0 -1.796 8.888 5.476 10 M_CA1_00001 H2 H 0 -1.408 6.134 6.078 11 M_CA1_00001 H3 H 0 -0.328 7.213 6.422 12 M_CA1_00001 H4 H 0 1.657 6.273 2.939 13 M_CA1_00001 H5 H 0 0.593 5.173 2.572 14 M_CA1_00001 H6 H 0 2.753 4.700 4.275 15 M_CA1_00001 H7 H 0 1.779 3.585 3.760 16 M_CA1_00001 H8 H 0 2.757 4.293 2.761 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CA1_00001 CX5 CX6 SING 1 M_CA1_00001 CX5 H1 SING 2 M_CA1_00001 CX5 HX51 SING 3 M_CA1_00001 CX5 HX52 SING 4 M_CA1_00001 CX6 CX7 SING 5 M_CA1_00001 CX6 H2 SING 6 M_CA1_00001 CX6 H3 SING 7 M_CA1_00001 CX7 OX8 DOUB 8 M_CA1_00001 CX7 OX9 SING 9 M_CA1_00001 OX9 CJ1 SING 10 M_CA1_00001 CJ1 CJ2 SING 11 M_CA1_00001 CJ1 H4 SING 12 M_CA1_00001 CJ1 H5 SING 13 M_CA1_00001 CJ2 H6 SING 14 M_CA1_00001 CJ2 H7 SING 15 M_CA1_00001 CJ2 H8 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CA1_00001 SMILES 'CCC(=O)OCC' M_CA1_00001 SMILES_CANONICAL 'CCC(=O)OCC' M_CA1_00001 InChI 'InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3' M_CA1_00001 InChIKey FKRCODPIKNYEAC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CA1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CAC_00001 # _pdbx_chem_comp_model.id M_CAC_00001 _pdbx_chem_comp_model.comp_id CAC # _pdbx_chem_comp_model_reference.model_id M_CAC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MISFUQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CAC_00001 experiment_temperature 303.0 M_CAC_00001 publication_doi 10.1107/S0108270107055151 M_CAC_00001 r_factor 1.77 M_CAC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CAC_00001 AS AS 0 0.976 7.633 2.827 1 M_CAC_00001 O1 O 0 0.089 6.336 3.414 2 M_CAC_00001 O2 O -1 1.179 7.568 1.147 3 M_CAC_00001 C1 C 0 0.036 9.241 3.272 4 M_CAC_00001 C2 C 0 2.705 7.659 3.636 5 M_CAC_00001 H11 H 0 0.517 9.998 2.932 6 M_CAC_00001 H12 H 0 -0.040 9.314 4.226 7 M_CAC_00001 H13 H 0 -0.841 9.218 2.882 8 M_CAC_00001 H21 H 0 2.611 7.694 4.591 9 M_CAC_00001 H22 H 0 3.185 6.865 3.391 10 M_CAC_00001 H23 H 0 3.189 8.431 3.332 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CAC_00001 AS O1 DOUB 1 M_CAC_00001 AS O2 SING 2 M_CAC_00001 AS C1 SING 3 M_CAC_00001 AS C2 SING 4 M_CAC_00001 C1 H11 SING 5 M_CAC_00001 C1 H12 SING 6 M_CAC_00001 C1 H13 SING 7 M_CAC_00001 C2 H21 SING 8 M_CAC_00001 C2 H22 SING 9 M_CAC_00001 C2 H23 SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CAC_00001 SMILES 'C[As](=O)(C)[O-]' M_CAC_00001 SMILES_CANONICAL 'C[As](=O)(C)[O-]' M_CAC_00001 InChI 'InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1' M_CAC_00001 InChIKey OGGXGZAMXPVRFZ-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_CAC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CAD_00001 # _pdbx_chem_comp_model.id M_CAD_00001 _pdbx_chem_comp_model.comp_id CAD # _pdbx_chem_comp_model_reference.model_id M_CAD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CADYLA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CAD_00001 experiment_temperature 200.0 M_CAD_00001 publication_doi 10.1107/S1600536811025505 M_CAD_00001 r_factor 2.04 M_CAD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CAD_00001 AS AS 0 2.857 2.192 3.424 1 M_CAD_00001 C1 C 0 2.844 1.082 4.959 2 M_CAD_00001 C2 C 0 4.398 1.895 2.363 3 M_CAD_00001 O1 O 0 2.959 3.780 4.078 4 M_CAD_00001 O2 O 0 1.467 2.039 2.526 5 M_CAD_00001 H11 H 0 2.859 0.142 4.683 6 M_CAD_00001 H12 H 0 3.633 1.273 5.508 7 M_CAD_00001 H13 H 0 2.033 1.256 5.482 8 M_CAD_00001 H21 H 0 4.407 0.964 2.055 9 M_CAD_00001 H22 H 0 5.202 2.070 2.896 10 M_CAD_00001 H23 H 0 4.384 2.496 1.588 11 M_CAD_00001 HO1 H 0 3.037 4.335 3.453 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CAD_00001 AS C1 SING 1 M_CAD_00001 AS C2 SING 2 M_CAD_00001 AS O1 SING 3 M_CAD_00001 AS O2 DOUB 4 M_CAD_00001 C1 H11 SING 5 M_CAD_00001 C1 H12 SING 6 M_CAD_00001 C1 H13 SING 7 M_CAD_00001 C2 H21 SING 8 M_CAD_00001 C2 H22 SING 9 M_CAD_00001 C2 H23 SING 10 M_CAD_00001 O1 HO1 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CAD_00001 SMILES 'C[As](=O)(C)O' M_CAD_00001 SMILES_CANONICAL 'C[As](=O)(C)O' M_CAD_00001 InChI 'InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)' M_CAD_00001 InChIKey OGGXGZAMXPVRFZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CAD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CAM_00001 # _pdbx_chem_comp_model.id M_CAM_00001 _pdbx_chem_comp_model.comp_id CAM # _pdbx_chem_comp_model_reference.model_id M_CAM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UGAHUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CAM_00001 experiment_temperature 100.0 M_CAM_00001 publication_doi 10.1006/jssc.2001.9400 M_CAM_00001 r_factor 3.09 M_CAM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CAM_00001 C1 C 0 4.241 2.701 2.148 1 M_CAM_00001 C2 C 0 5.726 3.071 1.867 2 M_CAM_00001 O O 0 6.101 4.196 1.653 3 M_CAM_00001 C3 C 0 6.558 1.787 1.986 4 M_CAM_00001 C4 C 0 5.445 0.762 2.266 5 M_CAM_00001 C5 C 0 4.940 0.976 3.728 6 M_CAM_00001 C6 C 0 4.227 2.379 3.669 7 M_CAM_00001 C7 C 0 4.267 1.300 1.469 8 M_CAM_00001 C8 C 0 2.899 0.533 1.668 9 M_CAM_00001 C9 C 0 4.466 1.306 -0.081 10 M_CAM_00001 C10 C 0 3.200 3.717 1.676 11 M_CAM_00001 H31 H 0 7.071 1.560 1.063 12 M_CAM_00001 H32 H 0 7.249 1.838 2.812 13 M_CAM_00001 H4 H 0 5.705 -0.257 2.030 14 M_CAM_00001 H51 H 0 5.767 1.000 4.429 15 M_CAM_00001 H52 H 0 4.232 0.206 4.001 16 M_CAM_00001 H61 H 0 3.214 2.309 4.038 17 M_CAM_00001 H62 H 0 4.785 3.117 4.222 18 M_CAM_00001 H81 H 0 2.089 1.135 1.277 19 M_CAM_00001 H82 H 0 2.732 0.352 2.724 20 M_CAM_00001 H83 H 0 2.937 -0.405 1.144 21 M_CAM_00001 H91 H 0 4.357 0.300 -0.458 22 M_CAM_00001 H92 H 0 3.732 1.947 -0.546 23 M_CAM_00001 H93 H 0 5.455 1.676 -0.325 24 M_CAM_00001 H101 H 0 3.392 3.974 0.647 25 M_CAM_00001 H102 H 0 2.205 3.298 1.771 26 M_CAM_00001 H103 H 0 3.259 4.596 2.288 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CAM_00001 C1 C2 SING 1 M_CAM_00001 C1 C6 SING 2 M_CAM_00001 C1 C7 SING 3 M_CAM_00001 C1 C10 SING 4 M_CAM_00001 C2 O DOUB 5 M_CAM_00001 C2 C3 SING 6 M_CAM_00001 C3 C4 SING 7 M_CAM_00001 C3 H31 SING 8 M_CAM_00001 C3 H32 SING 9 M_CAM_00001 C4 C5 SING 10 M_CAM_00001 C4 C7 SING 11 M_CAM_00001 C4 H4 SING 12 M_CAM_00001 C5 C6 SING 13 M_CAM_00001 C5 H51 SING 14 M_CAM_00001 C5 H52 SING 15 M_CAM_00001 C6 H61 SING 16 M_CAM_00001 C6 H62 SING 17 M_CAM_00001 C7 C8 SING 18 M_CAM_00001 C7 C9 SING 19 M_CAM_00001 C8 H81 SING 20 M_CAM_00001 C8 H82 SING 21 M_CAM_00001 C8 H83 SING 22 M_CAM_00001 C9 H91 SING 23 M_CAM_00001 C9 H92 SING 24 M_CAM_00001 C9 H93 SING 25 M_CAM_00001 C10 H101 SING 26 M_CAM_00001 C10 H102 SING 27 M_CAM_00001 C10 H103 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CAM_00001 SMILES 'CC1(C2CCC1(C(=O)C2)C)C' M_CAM_00001 SMILES_CANONICAL 'C[C@@]12CC[C@@H](C1(C)C)CC2=O' M_CAM_00001 InChI 'InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1' M_CAM_00001 InChIKey DSSYKIVIOFKYAU-XCBNKYQSSA-N # _pdbx_chem_comp_model_audit.model_id M_CAM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CAQ_00001 # _pdbx_chem_comp_model.id M_CAQ_00001 _pdbx_chem_comp_model.comp_id CAQ # _pdbx_chem_comp_model_reference.model_id M_CAQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code COSGIB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CAQ_00001 experiment_temperature 150.0 M_CAQ_00001 publication_doi 10.1016/j.molstruc.2008.12.031 M_CAQ_00001 r_factor 2.11 M_CAQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CAQ_00001 C1 C 0 7.528 0.156 9.146 1 M_CAQ_00001 C2 C 0 7.476 1.386 8.508 2 M_CAQ_00001 C3 C 0 8.172 2.466 9.022 3 M_CAQ_00001 O3 O 0 8.203 3.709 8.465 4 M_CAQ_00001 C4 C 0 8.927 2.305 10.187 5 M_CAQ_00001 O4 O 0 9.566 3.430 10.645 6 M_CAQ_00001 C5 C 0 8.985 1.074 10.811 7 M_CAQ_00001 C6 C 0 8.281 -0.006 10.284 8 M_CAQ_00001 H1 H 0 7.041 -0.580 8.794 9 M_CAQ_00001 H2 H 0 6.961 1.488 7.717 10 M_CAQ_00001 HO3 H 0 7.681 3.734 7.807 11 M_CAQ_00001 HO4 H 0 10.020 3.237 11.325 12 M_CAQ_00001 H5 H 0 9.504 0.965 11.599 13 M_CAQ_00001 H6 H 0 8.322 -0.854 10.711 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CAQ_00001 C1 C2 DOUB 1 M_CAQ_00001 C1 C6 SING 2 M_CAQ_00001 C1 H1 SING 3 M_CAQ_00001 C2 C3 SING 4 M_CAQ_00001 C2 H2 SING 5 M_CAQ_00001 C3 O3 SING 6 M_CAQ_00001 C3 C4 DOUB 7 M_CAQ_00001 O3 HO3 SING 8 M_CAQ_00001 C4 O4 SING 9 M_CAQ_00001 C4 C5 SING 10 M_CAQ_00001 O4 HO4 SING 11 M_CAQ_00001 C5 C6 DOUB 12 M_CAQ_00001 C5 H5 SING 13 M_CAQ_00001 C6 H6 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CAQ_00001 SMILES 'c1ccc(c(c1)O)O' M_CAQ_00001 SMILES_CANONICAL 'c1ccc(c(c1)O)O' M_CAQ_00001 InChI 'InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H' M_CAQ_00001 InChIKey YCIMNLLNPGFGHC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CAQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CAR_00001 # _pdbx_chem_comp_model.id M_CAR_00001 _pdbx_chem_comp_model.comp_id CAR # _pdbx_chem_comp_model_reference.model_id M_CAR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ARCMPH01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CAR_00001 experiment_temperature 295.0 M_CAR_00001 publication_doi 10.1107/S056774087900861X M_CAR_00001 r_factor 4.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CAR_00001 P P 0 -4.290 6.307 4.243 1 M_CAR_00001 OP1 O 0 -4.376 5.497 2.990 2 M_CAR_00001 OP2 O 0 -3.549 5.452 5.324 3 M_CAR_00001 OP3 O 0 -5.556 6.866 4.762 4 M_CAR_00001 "O5'" O 0 -3.265 7.486 3.922 5 M_CAR_00001 "C5'" C 0 -2.951 8.413 4.992 6 M_CAR_00001 "C4'" C 0 -1.483 8.707 5.017 7 M_CAR_00001 "O4'" O 0 -0.747 7.507 5.373 8 M_CAR_00001 "C3'" C 0 -0.839 9.182 3.739 9 M_CAR_00001 "O3'" O 0 -0.968 10.564 3.529 10 M_CAR_00001 "C2'" C 0 0.624 8.826 3.972 11 M_CAR_00001 "O2'" O 0 1.345 8.733 2.763 12 M_CAR_00001 "C1'" C 0 0.499 7.491 4.730 13 M_CAR_00001 N1 N 0 0.564 6.317 3.822 14 M_CAR_00001 C2 C 0 1.814 5.785 3.562 15 M_CAR_00001 O2 O 0 2.829 6.159 4.089 16 M_CAR_00001 N3 N 0 1.816 4.777 2.603 17 M_CAR_00001 C4 C 0 0.725 4.298 1.971 18 M_CAR_00001 N4 N 0 0.856 3.399 1.029 19 M_CAR_00001 C5 C 0 -0.527 4.846 2.327 20 M_CAR_00001 C6 C 0 -0.551 5.835 3.232 21 M_CAR_00001 HOP2 H 0 -3.315 4.609 4.956 22 M_CAR_00001 HOP3 H 0 -6.272 6.614 4.191 23 M_CAR_00001 "H5'" H 0 -3.248 7.970 5.954 24 M_CAR_00001 "H5''" H 0 -3.505 9.350 4.833 25 M_CAR_00001 "H4'" H 0 -1.303 9.470 5.789 26 M_CAR_00001 "H3'" H 0 -1.229 8.606 2.886 27 M_CAR_00001 "HO3'" H 0 -1.882 10.779 3.384 28 M_CAR_00001 "H2'" H 0 1.076 9.575 4.639 29 M_CAR_00001 "HO2'" H 0 1.384 9.587 2.349 30 M_CAR_00001 "H1'" H 0 1.313 7.428 5.467 31 M_CAR_00001 HN41 H 0 0.360 2.570 1.288 32 M_CAR_00001 HN42 H 0 1.825 3.182 0.907 33 M_CAR_00001 H5 H 0 -1.440 4.478 1.883 34 M_CAR_00001 H6 H 0 -1.505 6.266 3.500 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CAR_00001 P OP1 DOUB 1 M_CAR_00001 P OP2 SING 2 M_CAR_00001 P OP3 SING 3 M_CAR_00001 P "O5'" SING 4 M_CAR_00001 OP2 HOP2 SING 5 M_CAR_00001 OP3 HOP3 SING 6 M_CAR_00001 "O5'" "C5'" SING 7 M_CAR_00001 "C5'" "C4'" SING 8 M_CAR_00001 "C5'" "H5'" SING 9 M_CAR_00001 "C5'" "H5''" SING 10 M_CAR_00001 "C4'" "O4'" SING 11 M_CAR_00001 "C4'" "C3'" SING 12 M_CAR_00001 "C4'" "H4'" SING 13 M_CAR_00001 "O4'" "C1'" SING 14 M_CAR_00001 "C3'" "O3'" SING 15 M_CAR_00001 "C3'" "C2'" SING 16 M_CAR_00001 "C3'" "H3'" SING 17 M_CAR_00001 "O3'" "HO3'" SING 18 M_CAR_00001 "C2'" "O2'" SING 19 M_CAR_00001 "C2'" "C1'" SING 20 M_CAR_00001 "C2'" "H2'" SING 21 M_CAR_00001 "O2'" "HO2'" SING 22 M_CAR_00001 "C1'" N1 SING 23 M_CAR_00001 "C1'" "H1'" SING 24 M_CAR_00001 N1 C2 SING 25 M_CAR_00001 N1 C6 SING 26 M_CAR_00001 C2 O2 DOUB 27 M_CAR_00001 C2 N3 SING 28 M_CAR_00001 N3 C4 DOUB 29 M_CAR_00001 C4 N4 SING 30 M_CAR_00001 C4 C5 SING 31 M_CAR_00001 N4 HN41 SING 32 M_CAR_00001 N4 HN42 SING 33 M_CAR_00001 C5 C6 DOUB 34 M_CAR_00001 C5 H5 SING 35 M_CAR_00001 C6 H6 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CAR_00001 SMILES 'c1cn(c(=O)nc1N)C2C(C(C(O2)COP(=O)(O)O)O)O' M_CAR_00001 SMILES_CANONICAL 'c1cn(c(=O)nc1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O' M_CAR_00001 InChI ;InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1 ; M_CAR_00001 InChIKey IERHLVCPSMICTF-CCXZUQQUSA-N # _pdbx_chem_comp_model_audit.model_id M_CAR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CAT_00001 # _pdbx_chem_comp_model.id M_CAT_00001 _pdbx_chem_comp_model.comp_id CAT # _pdbx_chem_comp_model_reference.model_id M_CAT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OSUPAU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CAT_00001 experiment_temperature 173.0 M_CAT_00001 publication_doi 10.1246/bcsj.20100306 M_CAT_00001 r_factor 3.29 M_CAT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CAT_00001 C1 C 0 4.424 0.792 4.690 1 M_CAT_00001 C2 C 0 3.265 0.926 3.717 2 M_CAT_00001 C3 C 0 2.803 2.383 3.653 3 M_CAT_00001 C4 C 0 1.729 2.601 2.598 4 M_CAT_00001 C5 C 0 1.240 4.038 2.501 5 M_CAT_00001 C6 C 0 0.156 4.231 1.459 6 M_CAT_00001 C7 C 0 -0.348 5.653 1.313 7 M_CAT_00001 C8 C 0 -1.436 5.801 0.267 8 M_CAT_00001 C9 C 0 -2.019 7.191 0.107 9 M_CAT_00001 C10 C 0 -3.070 7.279 -0.980 10 M_CAT_00001 C11 C 0 -3.709 8.642 -1.178 11 M_CAT_00001 C12 C 0 -4.628 9.067 -0.054 12 M_CAT_00001 CA1 C 0 5.081 -1.464 3.859 13 M_CAT_00001 CB1 C 0 3.741 -1.273 5.894 14 M_CAT_00001 CC1 C 0 6.076 -0.555 5.872 15 M_CAT_00001 NE1 N 1 4.819 -0.628 5.065 16 M_CAT_00001 H11 H 0 5.180 1.163 4.293 17 M_CAT_00001 H12 H 0 4.234 1.204 5.541 18 M_CAT_00001 H21 H 0 2.545 0.359 3.997 19 M_CAT_00001 H22 H 0 3.502 0.650 2.803 20 M_CAT_00001 H31 H 0 3.579 2.962 3.450 21 M_CAT_00001 H32 H 0 2.448 2.650 4.537 22 M_CAT_00001 H41 H 0 0.997 2.024 2.751 23 M_CAT_00001 H42 H 0 2.042 2.322 1.727 24 M_CAT_00001 H51 H 0 1.968 4.613 2.275 25 M_CAT_00001 H52 H 0 0.911 4.320 3.356 26 M_CAT_00001 H61 H 0 -0.573 3.647 1.670 27 M_CAT_00001 H62 H 0 0.446 3.918 0.615 28 M_CAT_00001 H71 H 0 0.411 6.239 1.071 29 M_CAT_00001 H72 H 0 -0.699 5.960 2.186 30 M_CAT_00001 H81 H 0 -2.164 5.239 0.438 31 M_CAT_00001 H82 H 0 -1.107 5.485 -0.566 32 M_CAT_00001 H91 H 0 -1.302 7.809 -0.070 33 M_CAT_00001 H92 H 0 -2.356 7.480 0.948 34 M_CAT_00001 H101 H 0 -3.786 6.628 -0.774 35 M_CAT_00001 H102 H 0 -2.657 7.002 -1.835 36 M_CAT_00001 H111 H 0 -4.226 8.630 -2.023 37 M_CAT_00001 H112 H 0 -2.992 9.318 -1.275 38 M_CAT_00001 H121 H 0 -5.350 8.410 0.045 39 M_CAT_00001 H122 H 0 -5.012 9.945 -0.259 40 M_CAT_00001 H123 H 0 -4.119 9.120 0.782 41 M_CAT_00001 HA11 H 0 5.776 -1.041 3.314 42 M_CAT_00001 HA12 H 0 4.258 -1.546 3.334 43 M_CAT_00001 HA13 H 0 5.380 -2.354 4.138 44 M_CAT_00001 HB11 H 0 2.922 -1.328 5.374 45 M_CAT_00001 HB12 H 0 3.631 -0.766 6.656 46 M_CAT_00001 HB13 H 0 4.041 -2.155 6.127 47 M_CAT_00001 HC11 H 0 6.762 -0.173 5.334 48 M_CAT_00001 HC12 H 0 6.366 -1.385 6.120 49 M_CAT_00001 HC13 H 0 5.928 -0.034 6.620 50 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CAT_00001 C1 C2 SING 1 M_CAT_00001 C1 NE1 SING 2 M_CAT_00001 C1 H11 SING 3 M_CAT_00001 C1 H12 SING 4 M_CAT_00001 C2 C3 SING 5 M_CAT_00001 C2 H21 SING 6 M_CAT_00001 C2 H22 SING 7 M_CAT_00001 C3 C4 SING 8 M_CAT_00001 C3 H31 SING 9 M_CAT_00001 C3 H32 SING 10 M_CAT_00001 C4 C5 SING 11 M_CAT_00001 C4 H41 SING 12 M_CAT_00001 C4 H42 SING 13 M_CAT_00001 C5 C6 SING 14 M_CAT_00001 C5 H51 SING 15 M_CAT_00001 C5 H52 SING 16 M_CAT_00001 C6 C7 SING 17 M_CAT_00001 C6 H61 SING 18 M_CAT_00001 C6 H62 SING 19 M_CAT_00001 C7 C8 SING 20 M_CAT_00001 C7 H71 SING 21 M_CAT_00001 C7 H72 SING 22 M_CAT_00001 C8 C9 SING 23 M_CAT_00001 C8 H81 SING 24 M_CAT_00001 C8 H82 SING 25 M_CAT_00001 C9 C10 SING 26 M_CAT_00001 C9 H91 SING 27 M_CAT_00001 C9 H92 SING 28 M_CAT_00001 C10 C11 SING 29 M_CAT_00001 C10 H101 SING 30 M_CAT_00001 C10 H102 SING 31 M_CAT_00001 C11 C12 SING 32 M_CAT_00001 C11 H111 SING 33 M_CAT_00001 C11 H112 SING 34 M_CAT_00001 C12 H121 SING 35 M_CAT_00001 C12 H122 SING 36 M_CAT_00001 C12 H123 SING 37 M_CAT_00001 CA1 NE1 SING 38 M_CAT_00001 CA1 HA11 SING 39 M_CAT_00001 CA1 HA12 SING 40 M_CAT_00001 CA1 HA13 SING 41 M_CAT_00001 CB1 NE1 SING 42 M_CAT_00001 CB1 HB11 SING 43 M_CAT_00001 CB1 HB12 SING 44 M_CAT_00001 CB1 HB13 SING 45 M_CAT_00001 CC1 NE1 SING 46 M_CAT_00001 CC1 HC11 SING 47 M_CAT_00001 CC1 HC12 SING 48 M_CAT_00001 CC1 HC13 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CAT_00001 SMILES 'CCCCCCCCCCCC[N+](C)(C)C' M_CAT_00001 SMILES_CANONICAL 'CCCCCCCCCCCC[N+](C)(C)C' M_CAT_00001 InChI 'InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1' M_CAT_00001 InChIKey VICYBMUVWHJEFT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CAT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CBG_00001 # _pdbx_chem_comp_model.id M_CBG_00001 _pdbx_chem_comp_model.comp_id CBG # _pdbx_chem_comp_model_reference.model_id M_CBG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HEXDEU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CBG_00001 experiment_temperature 100.0 M_CBG_00001 publication_doi 10.1021/om0606643 M_CBG_00001 r_factor 9.25 M_CBG_00001 all_atoms_have_sites Y M_CBG_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CBG_00001 C1 C 0 17.569 -3.216 13.059 1 M_CBG_00001 O1 O 0 17.766 -3.515 12.086 2 M_CBG_00001 C2 C 0 17.178 -1.841 13.408 3 M_CBG_00001 C3 C 0 17.508 -0.944 12.702 4 M_CBG_00001 H11 H 0 17.642 -3.854 13.759 5 M_CBG_00001 H21 H 0 16.190 -1.821 13.472 6 M_CBG_00001 H22 H 0 17.531 -1.653 14.313 7 M_CBG_00001 H31 H 0 18.438 -0.698 12.893 8 M_CBG_00001 H32 H 0 16.928 -0.167 12.868 9 M_CBG_00001 H33 H 0 17.427 -1.215 11.763 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CBG_00001 C1 O1 DOUB 1 M_CBG_00001 C1 C2 SING 2 M_CBG_00001 C1 H11 SING 3 M_CBG_00001 C2 C3 SING 4 M_CBG_00001 C2 H21 SING 5 M_CBG_00001 C2 H22 SING 6 M_CBG_00001 C3 H31 SING 7 M_CBG_00001 C3 H32 SING 8 M_CBG_00001 C3 H33 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CBG_00001 SMILES CCC=O M_CBG_00001 SMILES_CANONICAL CCC=O M_CBG_00001 InChI InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 M_CBG_00001 InChIKey NBBJYMSMWIIQGU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CBG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CBI_00001 # _pdbx_chem_comp_model.id M_CBI_00001 _pdbx_chem_comp_model.comp_id CBI # _pdbx_chem_comp_model_reference.model_id M_CBI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CELLOB02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CBI_00001 experiment_temperature 295.0 M_CBI_00001 publication_doi 10.1107/S0567740868003250 M_CBI_00001 r_factor 3.7 M_CBI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CBI_00001 C1 C 0 2.723 -0.534 2.677 1 M_CBI_00001 C2 C 0 2.909 -2.036 2.486 2 M_CBI_00001 C3 C 0 3.558 -2.599 3.740 3 M_CBI_00001 C4 C 0 4.886 -1.876 3.997 4 M_CBI_00001 C5 C 0 4.693 -0.356 3.995 5 M_CBI_00001 C6 C 0 6.032 0.361 3.967 6 M_CBI_00001 O2 O 0 1.670 -2.642 2.165 7 M_CBI_00001 O3 O 0 3.739 -4.012 3.659 8 M_CBI_00001 O4 O 0 5.373 -2.287 5.265 9 M_CBI_00001 O5 O 0 4.010 0.064 2.803 10 M_CBI_00001 O6 O 0 5.891 1.746 3.701 11 M_CBI_00001 "C1'" C 0 0.491 3.484 0.090 12 M_CBI_00001 "C2'" C 0 1.867 3.663 0.695 13 M_CBI_00001 "C3'" C 0 2.523 2.308 0.908 14 M_CBI_00001 "C4'" C 0 1.601 1.343 1.658 15 M_CBI_00001 "C5'" C 0 0.191 1.313 1.069 16 M_CBI_00001 "C6'" C 0 -0.798 0.572 1.920 17 M_CBI_00001 "O1'" O 0 -0.151 4.701 -0.004 18 M_CBI_00001 "O2'" O 0 2.714 4.384 -0.192 19 M_CBI_00001 "O3'" O 0 3.735 2.535 1.589 20 M_CBI_00001 "O4'" O 0 2.123 0.000 1.534 21 M_CBI_00001 "O5'" O 0 -0.302 2.657 0.953 22 M_CBI_00001 "O6'" O 0 -2.026 0.354 1.236 23 M_CBI_00001 H1 H 0 2.198 -0.326 3.512 24 M_CBI_00001 H2 H 0 3.487 -2.218 1.629 25 M_CBI_00001 H3 H 0 2.899 -2.349 4.403 26 M_CBI_00001 H4 H 0 5.549 -2.218 3.258 27 M_CBI_00001 H5 H 0 4.155 0.065 4.795 28 M_CBI_00001 H61 H 0 6.646 -0.026 3.258 29 M_CBI_00001 H62 H 0 6.402 0.000 4.938 30 M_CBI_00001 HO2 H 0 1.185 -2.792 3.019 31 M_CBI_00001 HO3 H 0 4.150 -4.071 2.871 32 M_CBI_00001 HO4 H 0 6.343 -2.544 5.233 33 M_CBI_00001 HO6 H 0 5.914 2.218 4.510 34 M_CBI_00001 "H1'" H 0 0.618 3.197 -0.977 35 M_CBI_00001 "H2'" H 0 1.787 4.149 1.604 36 M_CBI_00001 "H3'" H 0 2.798 1.827 0.000 37 M_CBI_00001 "H4'" H 0 1.498 1.566 2.622 38 M_CBI_00001 "H5'" H 0 0.327 0.848 0.127 39 M_CBI_00001 "H6'1" H 0 -0.307 -0.261 2.240 40 M_CBI_00001 "H6'2" H 0 -0.347 1.044 2.749 41 M_CBI_00001 "HO1'" H 0 -0.425 4.828 -0.942 42 M_CBI_00001 "HO2'" H 0 2.378 5.128 -0.585 43 M_CBI_00001 "HO3'" H 0 4.083 1.827 2.138 44 M_CBI_00001 "HO6'" H 0 -2.538 1.096 1.018 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CBI_00001 C1 C2 SING 1 M_CBI_00001 C1 O5 SING 2 M_CBI_00001 C1 "O4'" SING 3 M_CBI_00001 C1 H1 SING 4 M_CBI_00001 C2 C3 SING 5 M_CBI_00001 C2 O2 SING 6 M_CBI_00001 C2 H2 SING 7 M_CBI_00001 C3 C4 SING 8 M_CBI_00001 C3 O3 SING 9 M_CBI_00001 C3 H3 SING 10 M_CBI_00001 C4 C5 SING 11 M_CBI_00001 C4 O4 SING 12 M_CBI_00001 C4 H4 SING 13 M_CBI_00001 C5 C6 SING 14 M_CBI_00001 C5 O5 SING 15 M_CBI_00001 C5 H5 SING 16 M_CBI_00001 C6 O6 SING 17 M_CBI_00001 C6 H61 SING 18 M_CBI_00001 C6 H62 SING 19 M_CBI_00001 O2 HO2 SING 20 M_CBI_00001 O3 HO3 SING 21 M_CBI_00001 O4 HO4 SING 22 M_CBI_00001 O6 HO6 SING 23 M_CBI_00001 "C1'" "C2'" SING 24 M_CBI_00001 "C1'" "O1'" SING 25 M_CBI_00001 "C1'" "O5'" SING 26 M_CBI_00001 "C1'" "H1'" SING 27 M_CBI_00001 "C2'" "C3'" SING 28 M_CBI_00001 "C2'" "O2'" SING 29 M_CBI_00001 "C2'" "H2'" SING 30 M_CBI_00001 "C3'" "C4'" SING 31 M_CBI_00001 "C3'" "O3'" SING 32 M_CBI_00001 "C3'" "H3'" SING 33 M_CBI_00001 "C4'" "C5'" SING 34 M_CBI_00001 "C4'" "O4'" SING 35 M_CBI_00001 "C4'" "H4'" SING 36 M_CBI_00001 "C5'" "C6'" SING 37 M_CBI_00001 "C5'" "O5'" SING 38 M_CBI_00001 "C5'" "H5'" SING 39 M_CBI_00001 "C6'" "O6'" SING 40 M_CBI_00001 "C6'" "H6'1" SING 41 M_CBI_00001 "C6'" "H6'2" SING 42 M_CBI_00001 "O1'" "HO1'" SING 43 M_CBI_00001 "O2'" "HO2'" SING 44 M_CBI_00001 "O3'" "HO3'" SING 45 M_CBI_00001 "O6'" "HO6'" SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CBI_00001 SMILES 'C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O' M_CBI_00001 SMILES_CANONICAL ;C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O ; M_CBI_00001 InChI ;InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 ; M_CBI_00001 InChIKey GUBGYTABKSRVRQ-QRZGKKJRSA-N # _pdbx_chem_comp_model_audit.model_id M_CBI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CBK_00001 # _pdbx_chem_comp_model.id M_CBK_00001 _pdbx_chem_comp_model.comp_id CBK # _pdbx_chem_comp_model_reference.model_id M_CBK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MOVGIN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CBK_00001 experiment_temperature 150.0 M_CBK_00001 publication_doi '10.1016/S0008-6215(02)00041-1' M_CBK_00001 r_factor 2.72 M_CBK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CBK_00001 C1 C 0 0.261 10.703 -2.610 1 M_CBK_00001 C2 C 0 1.769 10.864 -2.444 2 M_CBK_00001 O2 O 0 2.063 11.576 -1.255 3 M_CBK_00001 C3 C 0 2.302 11.667 -3.620 4 M_CBK_00001 O3 O 0 3.707 11.831 -3.462 5 M_CBK_00001 C4 C 0 1.936 10.953 -4.918 6 M_CBK_00001 O4 O 0 2.378 11.776 -6.000 7 M_CBK_00001 C5 C 0 0.422 10.781 -4.992 8 M_CBK_00001 O5 O 0 -0.012 10.023 -3.849 9 M_CBK_00001 C6 C 0 -0.060 10.050 -6.210 10 M_CBK_00001 O6 O 0 0.409 8.705 -6.266 11 M_CBK_00001 "C1'" C 0 -4.046 9.326 0.039 12 M_CBK_00001 "O1'" O 0 -3.612 8.727 1.250 13 M_CBK_00001 "C2'" C 0 -3.600 8.438 -1.095 14 M_CBK_00001 "O2'" O 0 -4.066 7.103 -0.901 15 M_CBK_00001 "C3'" C 0 -2.081 8.440 -1.217 16 M_CBK_00001 "O3'" O 0 -1.689 7.614 -2.326 17 M_CBK_00001 "C4'" C 0 -1.642 9.867 -1.453 18 M_CBK_00001 "O4'" O 0 -0.207 9.895 -1.581 19 M_CBK_00001 "C5'" C 0 -2.077 10.696 -0.236 20 M_CBK_00001 "O5'" O 0 -3.524 10.639 -0.132 21 M_CBK_00001 "C6'" C 0 -1.728 12.168 -0.306 22 M_CBK_00001 "O6'" O 0 -2.379 12.727 -1.457 23 M_CBK_00001 H1 H 0 -0.207 11.616 -2.585 24 M_CBK_00001 H2 H 0 2.170 9.913 -2.412 25 M_CBK_00001 HO2 H 0 1.835 11.151 -0.606 26 M_CBK_00001 H3 H 0 1.910 12.511 -3.645 27 M_CBK_00001 HO3 H 0 3.987 12.254 -4.164 28 M_CBK_00001 H4 H 0 2.430 10.097 -4.986 29 M_CBK_00001 HO4 H 0 2.476 11.347 -6.717 30 M_CBK_00001 H5 H 0 -0.084 11.714 -4.932 31 M_CBK_00001 H6 H 0 -0.954 9.840 -6.187 32 M_CBK_00001 H6A H 0 0.231 10.501 -6.933 33 M_CBK_00001 HO6 H 0 1.144 8.541 -6.663 34 M_CBK_00001 "H1'" H 0 -4.983 9.448 -0.032 35 M_CBK_00001 "HO1'" H 0 -3.944 9.276 1.817 36 M_CBK_00001 "H2'" H 0 -3.927 8.774 -1.979 37 M_CBK_00001 "HO2'" H 0 -4.597 6.923 -1.525 38 M_CBK_00001 "H3'" H 0 -1.651 8.038 -0.498 39 M_CBK_00001 "HO3'" H 0 -1.811 6.764 -2.163 40 M_CBK_00001 "H4'" H 0 -2.109 10.232 -2.304 41 M_CBK_00001 "H5'" H 0 -1.714 10.293 0.649 42 M_CBK_00001 "H6'" H 0 -2.010 12.548 0.422 43 M_CBK_00001 "H6'A" H 0 -0.679 12.217 -0.335 44 M_CBK_00001 "HO6'" H 0 -2.120 13.491 -1.644 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CBK_00001 C1 C2 SING 1 M_CBK_00001 C1 O5 SING 2 M_CBK_00001 C1 "O4'" SING 3 M_CBK_00001 C2 O2 SING 4 M_CBK_00001 C2 C3 SING 5 M_CBK_00001 C3 O3 SING 6 M_CBK_00001 C3 C4 SING 7 M_CBK_00001 C4 O4 SING 8 M_CBK_00001 C4 C5 SING 9 M_CBK_00001 C5 O5 SING 10 M_CBK_00001 C5 C6 SING 11 M_CBK_00001 C6 O6 SING 12 M_CBK_00001 "C1'" "O1'" SING 13 M_CBK_00001 "C1'" "C2'" SING 14 M_CBK_00001 "C1'" "O5'" SING 15 M_CBK_00001 "C2'" "O2'" SING 16 M_CBK_00001 "C2'" "C3'" SING 17 M_CBK_00001 "C3'" "O3'" SING 18 M_CBK_00001 "C3'" "C4'" SING 19 M_CBK_00001 "C4'" "O4'" SING 20 M_CBK_00001 "C4'" "C5'" SING 21 M_CBK_00001 "C5'" "O5'" SING 22 M_CBK_00001 "C5'" "C6'" SING 23 M_CBK_00001 "C6'" "O6'" SING 24 M_CBK_00001 C1 H1 SING 25 M_CBK_00001 C2 H2 SING 26 M_CBK_00001 O2 HO2 SING 27 M_CBK_00001 C3 H3 SING 28 M_CBK_00001 O3 HO3 SING 29 M_CBK_00001 C4 H4 SING 30 M_CBK_00001 O4 HO4 SING 31 M_CBK_00001 C5 H5 SING 32 M_CBK_00001 C6 H6 SING 33 M_CBK_00001 C6 H6A SING 34 M_CBK_00001 O6 HO6 SING 35 M_CBK_00001 "C1'" "H1'" SING 36 M_CBK_00001 "O1'" "HO1'" SING 37 M_CBK_00001 "C2'" "H2'" SING 38 M_CBK_00001 "O2'" "HO2'" SING 39 M_CBK_00001 "C3'" "H3'" SING 40 M_CBK_00001 "O3'" "HO3'" SING 41 M_CBK_00001 "C4'" "H4'" SING 42 M_CBK_00001 "C5'" "H5'" SING 43 M_CBK_00001 "C6'" "H6'" SING 44 M_CBK_00001 "C6'" "H6'A" SING 45 M_CBK_00001 "O6'" "HO6'" SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CBK_00001 SMILES 'C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O' M_CBK_00001 SMILES_CANONICAL ;C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O ; M_CBK_00001 InChI ;InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 ; M_CBK_00001 InChIKey GUBGYTABKSRVRQ-MFRLZQSSSA-N # _pdbx_chem_comp_model_audit.model_id M_CBK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CBL_00001 # _pdbx_chem_comp_model.id M_CBL_00001 _pdbx_chem_comp_model.comp_id CBL # _pdbx_chem_comp_model_reference.model_id M_CBL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CLAMBU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CBL_00001 experiment_temperature 295.0 M_CBL_00001 publication_doi None M_CBL_00001 r_factor 5.2 M_CBL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CBL_00001 C1 C 0 6.116 3.578 -2.238 1 M_CBL_00001 C2 C 0 6.660 4.376 -3.227 2 M_CBL_00001 C3 C 0 8.015 4.400 -3.472 3 M_CBL_00001 C4 C 0 8.907 3.623 -2.747 4 M_CBL_00001 C5 C 0 8.364 2.817 -1.763 5 M_CBL_00001 C6 C 0 7.010 2.788 -1.516 6 M_CBL_00001 C7 C 0 10.392 3.696 -2.965 7 M_CBL_00001 C8 C 0 11.082 4.660 -1.986 8 M_CBL_00001 C9 C 0 10.724 6.094 -2.270 9 M_CBL_00001 C10 C 0 11.225 7.080 -1.270 10 M_CBL_00001 N11 N 0 4.752 3.544 -1.979 11 M_CBL_00001 C12 C 0 4.237 2.818 -0.808 12 M_CBL_00001 C13 C 0 4.041 1.405 -1.206 13 M_CBL_00001 CL14 CL 0 3.739 0.462 0.315 14 M_CBL_00001 C15 C 0 3.811 4.375 -2.718 15 M_CBL_00001 C16 C 0 3.742 5.759 -2.124 16 M_CBL_00001 CL17 CL 0 2.589 6.743 -3.071 17 M_CBL_00001 O18 O 0 11.530 6.750 -0.125 18 M_CBL_00001 O19 O 0 11.256 8.303 -1.682 19 M_CBL_00001 H2 H 0 6.120 4.821 -3.770 20 M_CBL_00001 H3 H 0 8.333 4.863 -4.229 21 M_CBL_00001 H5 H 0 8.974 2.280 -1.235 22 M_CBL_00001 H6 H 0 6.693 2.331 -0.824 23 M_CBL_00001 H71 H 0 10.781 2.878 -2.867 24 M_CBL_00001 H72 H 0 10.642 3.963 -3.881 25 M_CBL_00001 H81 H 0 11.986 4.485 -1.964 26 M_CBL_00001 H82 H 0 10.761 4.518 -0.919 27 M_CBL_00001 H91 H 0 9.816 6.159 -2.265 28 M_CBL_00001 H92 H 0 11.009 6.344 -3.121 29 M_CBL_00001 H121 H 0 3.425 3.079 -0.428 30 M_CBL_00001 H122 H 0 4.748 2.667 0.079 31 M_CBL_00001 H131 H 0 3.198 1.262 -1.869 32 M_CBL_00001 H132 H 0 4.878 1.018 -1.616 33 M_CBL_00001 H151 H 0 4.183 4.342 -3.738 34 M_CBL_00001 H152 H 0 2.927 3.988 -2.614 35 M_CBL_00001 H161 H 0 4.761 6.235 -2.186 36 M_CBL_00001 H162 H 0 3.360 5.705 -1.140 37 M_CBL_00001 HO9 H 0 11.509 9.138 -0.871 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CBL_00001 C1 C2 DOUB 1 M_CBL_00001 C1 C6 SING 2 M_CBL_00001 C1 N11 SING 3 M_CBL_00001 C2 C3 SING 4 M_CBL_00001 C2 H2 SING 5 M_CBL_00001 C3 C4 DOUB 6 M_CBL_00001 C3 H3 SING 7 M_CBL_00001 C4 C5 SING 8 M_CBL_00001 C4 C7 SING 9 M_CBL_00001 C5 C6 DOUB 10 M_CBL_00001 C5 H5 SING 11 M_CBL_00001 C6 H6 SING 12 M_CBL_00001 C7 C8 SING 13 M_CBL_00001 C7 H71 SING 14 M_CBL_00001 C7 H72 SING 15 M_CBL_00001 C8 C9 SING 16 M_CBL_00001 C8 H81 SING 17 M_CBL_00001 C8 H82 SING 18 M_CBL_00001 C9 C10 SING 19 M_CBL_00001 C9 H91 SING 20 M_CBL_00001 C9 H92 SING 21 M_CBL_00001 C10 O18 DOUB 22 M_CBL_00001 C10 O19 SING 23 M_CBL_00001 N11 C12 SING 24 M_CBL_00001 N11 C15 SING 25 M_CBL_00001 C12 C13 SING 26 M_CBL_00001 C12 H121 SING 27 M_CBL_00001 C12 H122 SING 28 M_CBL_00001 C13 CL14 SING 29 M_CBL_00001 C13 H131 SING 30 M_CBL_00001 C13 H132 SING 31 M_CBL_00001 C15 C16 SING 32 M_CBL_00001 C15 H151 SING 33 M_CBL_00001 C15 H152 SING 34 M_CBL_00001 C16 CL17 SING 35 M_CBL_00001 C16 H161 SING 36 M_CBL_00001 C16 H162 SING 37 M_CBL_00001 O19 HO9 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CBL_00001 SMILES 'c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl' M_CBL_00001 SMILES_CANONICAL 'c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl' M_CBL_00001 InChI ;InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19) ; M_CBL_00001 InChIKey JCKYGMPEJWAADB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CBL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CBU_00001 # _pdbx_chem_comp_model.id M_CBU_00001 _pdbx_chem_comp_model.comp_id CBU # _pdbx_chem_comp_model_reference.model_id M_CBU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZIVVIL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CBU_00001 experiment_temperature 173.0 M_CBU_00001 publication_doi None M_CBU_00001 r_factor 3.37 M_CBU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CBU_00001 C1 C 0 8.152 3.277 7.489 1 M_CBU_00001 C2 C 0 6.721 2.778 7.259 2 M_CBU_00001 C3 C 0 5.874 3.900 6.653 3 M_CBU_00001 C4 C 0 6.475 4.383 5.341 4 M_CBU_00001 C5 C 0 7.918 4.844 5.520 5 M_CBU_00001 C6 C 0 8.765 3.755 6.175 6 M_CBU_00001 O1 O 0 8.123 4.349 8.433 7 M_CBU_00001 O2 O 0 6.795 1.657 6.380 8 M_CBU_00001 O3 O 0 4.529 3.467 6.384 9 M_CBU_00001 O4 O 0 5.677 5.458 4.827 10 M_CBU_00001 O6 O 0 10.079 4.246 6.422 11 M_CBU_00001 OXT O 0 8.479 5.143 4.241 12 M_CBU_00001 H1 H 0 8.705 2.530 7.857 13 M_CBU_00001 H2 H 0 6.322 2.493 8.131 14 M_CBU_00001 H6 H 0 8.826 2.978 5.549 15 M_CBU_00001 HA H 0 8.489 4.085 9.121 16 M_CBU_00001 H3 H 0 5.845 4.665 7.296 17 M_CBU_00001 HB H 0 6.201 1.056 6.602 18 M_CBU_00001 H4 H 0 6.458 3.630 4.684 19 M_CBU_00001 HC H 0 4.308 2.899 7.015 20 M_CBU_00001 H5 H 0 7.935 5.666 6.091 21 M_CBU_00001 HD H 0 5.559 5.295 4.032 22 M_CBU_00001 HOT H 0 8.419 6.010 4.132 23 M_CBU_00001 HE H 0 10.560 4.020 5.768 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CBU_00001 C1 C2 SING 1 M_CBU_00001 C1 C6 SING 2 M_CBU_00001 C1 O1 SING 3 M_CBU_00001 C2 C3 SING 4 M_CBU_00001 C2 O2 SING 5 M_CBU_00001 C3 C4 SING 6 M_CBU_00001 C3 O3 SING 7 M_CBU_00001 C4 C5 SING 8 M_CBU_00001 C4 O4 SING 9 M_CBU_00001 C5 C6 SING 10 M_CBU_00001 C5 OXT SING 11 M_CBU_00001 C6 O6 SING 12 M_CBU_00001 C1 H1 SING 13 M_CBU_00001 C2 H2 SING 14 M_CBU_00001 C6 H6 SING 15 M_CBU_00001 O1 HA SING 16 M_CBU_00001 C3 H3 SING 17 M_CBU_00001 O2 HB SING 18 M_CBU_00001 C4 H4 SING 19 M_CBU_00001 O3 HC SING 20 M_CBU_00001 C5 H5 SING 21 M_CBU_00001 O4 HD SING 22 M_CBU_00001 OXT HOT SING 23 M_CBU_00001 O6 HE SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CBU_00001 SMILES 'C1(C(C(C(C(C1O)O)O)O)O)O' M_CBU_00001 SMILES_CANONICAL 'C1(C(C(C(C(C1O)O)O)O)O)O' M_CBU_00001 InChI 'InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1' M_CBU_00001 InChIKey CDAISMWEOUEBRE-LKPKBOIGSA-N # _pdbx_chem_comp_model_audit.model_id M_CBU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CC5_00001 # _pdbx_chem_comp_model.id M_CC5_00001 _pdbx_chem_comp_model.comp_id CC5 # _pdbx_chem_comp_model_reference.model_id M_CC5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KURGEK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CC5_00001 experiment_temperature 150.0 M_CC5_00001 publication_doi 10.1107/S0108270110008024 M_CC5_00001 r_factor 4.72 M_CC5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CC5_00001 N1 N 0 4.242 10.243 12.427 1 M_CC5_00001 C2 C 0 4.523 10.456 11.123 2 M_CC5_00001 N3 N 0 3.958 9.906 10.036 3 M_CC5_00001 C4 C 0 2.986 9.021 10.389 4 M_CC5_00001 N9 N 0 2.158 8.268 9.562 5 M_CC5_00001 C8 C 0 1.376 7.502 10.405 6 M_CC5_00001 N7 N 0 1.615 7.711 11.683 7 M_CC5_00001 C5 C 0 2.624 8.663 11.683 8 M_CC5_00001 C6 C 0 3.277 9.331 12.759 9 M_CC5_00001 N6 N 0 2.999 9.092 14.037 10 M_CC5_00001 "C1'" C 0 2.062 8.257 8.110 11 M_CC5_00001 "C2'" C 0 1.957 9.650 7.462 12 M_CC5_00001 "C3'" C 0 2.522 9.385 6.031 13 M_CC5_00001 "C4'" C 0 3.266 8.042 6.178 14 M_CC5_00001 "O4'" O 0 3.259 7.696 7.592 15 M_CC5_00001 "O2'" O 0 0.646 10.177 7.443 16 M_CC5_00001 "O3'" O 0 1.461 9.288 5.079 17 M_CC5_00001 H2 H 0 5.217 11.082 10.952 18 M_CC5_00001 H8 H 0 0.728 6.883 10.092 19 M_CC5_00001 H6N1 H 0 2.379 8.506 14.249 20 M_CC5_00001 H6N2 H 0 3.435 9.521 14.668 21 M_CC5_00001 "H1'" H 0 1.282 7.698 7.829 22 M_CC5_00001 "H2'" H 0 2.561 10.284 7.943 23 M_CC5_00001 "H3'" H 0 3.159 10.109 5.769 24 M_CC5_00001 "H4'1" H 0 4.196 8.129 5.850 25 M_CC5_00001 "H4'2" H 0 2.812 7.338 5.651 26 M_CC5_00001 HA H 0 0.311 10.122 8.212 27 M_CC5_00001 HB H 0 1.735 9.542 4.326 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CC5_00001 N1 C2 DOUB 1 M_CC5_00001 N1 C6 SING 2 M_CC5_00001 C2 N3 SING 3 M_CC5_00001 C2 H2 SING 4 M_CC5_00001 N3 C4 DOUB 5 M_CC5_00001 C4 N9 SING 6 M_CC5_00001 C4 C5 SING 7 M_CC5_00001 N9 C8 SING 8 M_CC5_00001 N9 "C1'" SING 9 M_CC5_00001 C8 N7 DOUB 10 M_CC5_00001 C8 H8 SING 11 M_CC5_00001 N7 C5 SING 12 M_CC5_00001 C5 C6 DOUB 13 M_CC5_00001 C6 N6 SING 14 M_CC5_00001 N6 H6N1 SING 15 M_CC5_00001 N6 H6N2 SING 16 M_CC5_00001 "C1'" "C2'" SING 17 M_CC5_00001 "C1'" "O4'" SING 18 M_CC5_00001 "C1'" "H1'" SING 19 M_CC5_00001 "C2'" "C3'" SING 20 M_CC5_00001 "C2'" "O2'" SING 21 M_CC5_00001 "C2'" "H2'" SING 22 M_CC5_00001 "C3'" "C4'" SING 23 M_CC5_00001 "C3'" "O3'" SING 24 M_CC5_00001 "C3'" "H3'" SING 25 M_CC5_00001 "C4'" "O4'" SING 26 M_CC5_00001 "C4'" "H4'1" SING 27 M_CC5_00001 "C4'" "H4'2" SING 28 M_CC5_00001 "O2'" HA SING 29 M_CC5_00001 "O3'" HB SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CC5_00001 SMILES 'c1nc(c2c(n1)n(cn2)C3C(C(CO3)O)O)N' M_CC5_00001 SMILES_CANONICAL 'c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](CO3)O)O)N' M_CC5_00001 InChI ;InChI=1S/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6-,9-/m1/s1 ; M_CC5_00001 InChIKey DTGVOXMKTYPSSO-NVMQTXNBSA-N # _pdbx_chem_comp_model_audit.model_id M_CC5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CCE_00001 # _pdbx_chem_comp_model.id M_CCE_00001 _pdbx_chem_comp_model.comp_id CCE # _pdbx_chem_comp_model_reference.model_id M_CCE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CBMCHL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CCE_00001 experiment_temperature 105.0 M_CCE_00001 publication_doi 10.1107/S0108768195007567 M_CCE_00001 r_factor 2.8 M_CCE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CCE_00001 N1 N 1 9.562 10.724 1.678 1 M_CCE_00001 C2 C 0 10.222 9.372 1.678 2 M_CCE_00001 C3 C 0 9.248 8.204 1.678 3 M_CCE_00001 O4 O 0 10.095 7.043 1.678 4 M_CCE_00001 C5 C 0 9.390 5.876 1.678 5 M_CCE_00001 O7 O 0 8.170 5.852 1.678 6 M_CCE_00001 C8 C 0 8.726 10.932 0.452 7 M_CCE_00001 C9 C 0 10.656 11.757 1.678 8 M_CCE_00001 C10 C 0 8.726 10.932 2.904 9 M_CCE_00001 N6 N 0 10.193 4.802 1.678 10 M_CCE_00001 H2C1 H 0 10.769 9.317 2.470 11 M_CCE_00001 H2C2 H 0 10.769 9.317 0.886 12 M_CCE_00001 H3C1 H 0 8.672 8.180 0.900 13 M_CCE_00001 H3C2 H 0 8.672 8.180 2.457 14 M_CCE_00001 H8C1 H 0 8.337 11.835 0.524 15 M_CCE_00001 H8C2 H 0 8.001 10.250 0.423 16 M_CCE_00001 H8C3 H 0 9.334 10.889 -0.329 17 M_CCE_00001 H9C1 H 0 11.177 11.644 0.913 18 M_CCE_00001 H9C2 H 0 10.210 12.691 1.678 19 M_CCE_00001 H9C3 H 0 11.177 11.644 2.444 20 M_CCE_00001 H101 H 0 8.337 11.835 2.833 21 M_CCE_00001 H102 H 0 8.001 10.250 2.934 22 M_CCE_00001 H103 H 0 9.334 10.889 3.685 23 M_CCE_00001 H6N1 H 0 9.741 4.052 1.678 24 M_CCE_00001 H6N2 H 0 11.085 4.908 1.678 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CCE_00001 N1 C2 SING 1 M_CCE_00001 N1 C8 SING 2 M_CCE_00001 N1 C9 SING 3 M_CCE_00001 N1 C10 SING 4 M_CCE_00001 C2 C3 SING 5 M_CCE_00001 C2 H2C1 SING 6 M_CCE_00001 C2 H2C2 SING 7 M_CCE_00001 C3 O4 SING 8 M_CCE_00001 C3 H3C1 SING 9 M_CCE_00001 C3 H3C2 SING 10 M_CCE_00001 O4 C5 SING 11 M_CCE_00001 C5 O7 DOUB 12 M_CCE_00001 C5 N6 SING 13 M_CCE_00001 C8 H8C1 SING 14 M_CCE_00001 C8 H8C2 SING 15 M_CCE_00001 C8 H8C3 SING 16 M_CCE_00001 C9 H9C1 SING 17 M_CCE_00001 C9 H9C2 SING 18 M_CCE_00001 C9 H9C3 SING 19 M_CCE_00001 C10 H101 SING 20 M_CCE_00001 C10 H102 SING 21 M_CCE_00001 C10 H103 SING 22 M_CCE_00001 N6 H6N1 SING 23 M_CCE_00001 N6 H6N2 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CCE_00001 SMILES 'C[N+](C)(C)CCOC(=O)N' M_CCE_00001 SMILES_CANONICAL 'C[N+](C)(C)CCOC(=O)N' M_CCE_00001 InChI 'InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1' M_CCE_00001 InChIKey VPJXQGSRWJZDOB-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_CCE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CCN_00001 # _pdbx_chem_comp_model.id M_CCN_00001 _pdbx_chem_comp_model.comp_id CCN # _pdbx_chem_comp_model_reference.model_id M_CCN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XUCXOJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CCN_00001 experiment_temperature 293.0 M_CCN_00001 publication_doi 10.1016/j.ica.2008.09.036 M_CCN_00001 r_factor 1.0 M_CCN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CCN_00001 N N 0 6.918 3.771 5.698 1 M_CCN_00001 C1 C 0 7.153 3.131 6.569 2 M_CCN_00001 C2 C 0 7.444 2.251 7.695 3 M_CCN_00001 H21 H 0 6.659 2.063 8.196 4 M_CCN_00001 H22 H 0 7.857 1.455 7.421 5 M_CCN_00001 H23 H 0 8.063 2.713 8.305 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CCN_00001 N C1 TRIP 1 M_CCN_00001 C1 C2 SING 2 M_CCN_00001 C2 H21 SING 3 M_CCN_00001 C2 H22 SING 4 M_CCN_00001 C2 H23 SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CCN_00001 SMILES CC#N M_CCN_00001 SMILES_CANONICAL CC#N M_CCN_00001 InChI InChI=1S/C2H3N/c1-2-3/h1H3 M_CCN_00001 InChIKey WEVYAHXRMPXWCK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CCN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CDX_00001 # _pdbx_chem_comp_model.id M_CDX_00001 _pdbx_chem_comp_model.comp_id CDX # _pdbx_chem_comp_model_reference.model_id M_CDX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ICRFRA10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CDX_00001 experiment_temperature 295.0 M_CDX_00001 publication_doi 10.1021/ja00376a034 M_CDX_00001 r_factor 9.4 M_CDX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CDX_00001 OAO O 0 2.013 0.808 3.303 1 M_CDX_00001 CAP C 0 1.577 0.486 4.376 2 M_CDX_00001 NAI N 0 0.279 0.043 4.500 3 M_CDX_00001 CAC C 0 -0.245 -0.554 5.618 4 M_CDX_00001 OAB O 0 -1.319 -1.133 5.616 5 M_CDX_00001 CAD C 0 0.581 -0.416 6.883 6 M_CDX_00001 CAQ C 0 2.374 0.543 5.622 7 M_CDX_00001 NAJ N 0 1.580 0.641 6.813 8 M_CDX_00001 CAK C 0 2.438 0.579 8.022 9 M_CDX_00001 CAL C 0 1.694 0.872 9.274 10 M_CDX_00001 CAE C 0 2.625 0.658 10.491 11 M_CDX_00001 NAM N 0 0.999 2.179 9.245 12 M_CDX_00001 CAR C 0 1.925 3.329 9.290 13 M_CDX_00001 CAS C 0 1.169 4.630 9.141 14 M_CDX_00001 OAT O 0 1.735 5.613 8.716 15 M_CDX_00001 NAN N 0 -0.144 4.616 9.403 16 M_CDX_00001 CAG C 0 -0.852 3.595 9.964 17 M_CDX_00001 CAF C 0 -0.069 2.335 10.163 18 M_CDX_00001 OAH O 0 -2.001 3.685 10.269 19 M_CDX_00001 HAI H 0 0.004 -0.453 3.866 20 M_CDX_00001 HAD1 H 0 0.161 -0.802 7.693 21 M_CDX_00001 HAD2 H 0 1.132 -1.269 6.785 22 M_CDX_00001 HAQ1 H 0 2.915 -0.459 5.839 23 M_CDX_00001 HAQ2 H 0 2.980 1.391 5.633 24 M_CDX_00001 HAK1 H 0 3.188 -0.405 8.040 25 M_CDX_00001 HAK2 H 0 3.300 1.321 7.716 26 M_CDX_00001 HAL H 0 0.769 0.260 9.468 27 M_CDX_00001 HAE1 H 0 2.291 1.062 11.519 28 M_CDX_00001 HAE2 H 0 3.564 -0.109 10.217 29 M_CDX_00001 HAE3 H 0 3.328 1.595 10.493 30 M_CDX_00001 HAR1 H 0 2.335 3.122 10.028 31 M_CDX_00001 HAR2 H 0 2.660 3.304 8.292 32 M_CDX_00001 HAN H 0 -0.682 5.323 9.420 33 M_CDX_00001 HAF1 H 0 -0.426 1.709 10.651 34 M_CDX_00001 HAF2 H 0 0.570 2.237 10.991 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CDX_00001 OAO CAP DOUB 1 M_CDX_00001 CAP NAI SING 2 M_CDX_00001 CAP CAQ SING 3 M_CDX_00001 NAI CAC SING 4 M_CDX_00001 NAI HAI SING 5 M_CDX_00001 CAC OAB DOUB 6 M_CDX_00001 CAC CAD SING 7 M_CDX_00001 CAD NAJ SING 8 M_CDX_00001 CAD HAD1 SING 9 M_CDX_00001 CAD HAD2 SING 10 M_CDX_00001 CAQ NAJ SING 11 M_CDX_00001 CAQ HAQ1 SING 12 M_CDX_00001 CAQ HAQ2 SING 13 M_CDX_00001 NAJ CAK SING 14 M_CDX_00001 CAK CAL SING 15 M_CDX_00001 CAK HAK1 SING 16 M_CDX_00001 CAK HAK2 SING 17 M_CDX_00001 CAL CAE SING 18 M_CDX_00001 CAL NAM SING 19 M_CDX_00001 CAL HAL SING 20 M_CDX_00001 CAE HAE1 SING 21 M_CDX_00001 CAE HAE2 SING 22 M_CDX_00001 CAE HAE3 SING 23 M_CDX_00001 NAM CAR SING 24 M_CDX_00001 NAM CAF SING 25 M_CDX_00001 CAR CAS SING 26 M_CDX_00001 CAR HAR1 SING 27 M_CDX_00001 CAR HAR2 SING 28 M_CDX_00001 CAS OAT DOUB 29 M_CDX_00001 CAS NAN SING 30 M_CDX_00001 NAN CAG SING 31 M_CDX_00001 NAN HAN SING 32 M_CDX_00001 CAG CAF SING 33 M_CDX_00001 CAG OAH DOUB 34 M_CDX_00001 CAF HAF1 SING 35 M_CDX_00001 CAF HAF2 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CDX_00001 SMILES 'CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2' M_CDX_00001 SMILES_CANONICAL 'C[C@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2' M_CDX_00001 InChI ;InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m1/s1 ; M_CDX_00001 InChIKey BMKDZUISNHGIBY-SSDOTTSWSA-N # _pdbx_chem_comp_model_audit.model_id M_CDX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CDZ_00001 # _pdbx_chem_comp_model.id M_CDZ_00001 _pdbx_chem_comp_model.comp_id CDZ # _pdbx_chem_comp_model_reference.model_id M_CDZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SIBBUB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CDZ_00001 experiment_temperature 150.0 M_CDZ_00001 publication_doi 10.1107/S1600536807008860 M_CDZ_00001 r_factor 5.49 M_CDZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CDZ_00001 CAC C 0 4.448 -2.062 5.646 1 M_CDZ_00001 CAT C 0 3.791 -0.715 5.680 2 M_CDZ_00001 CAD C 0 2.918 -0.478 6.881 3 M_CDZ_00001 CAN C 0 3.957 0.216 4.753 4 M_CDZ_00001 CAQ C 0 4.803 0.140 3.516 5 M_CDZ_00001 CBC C 0 3.991 0.229 2.199 6 M_CDZ_00001 CAR C 0 4.961 0.237 0.979 7 M_CDZ_00001 CAO C 0 4.249 0.251 -0.336 8 M_CDZ_00001 CAU C 0 4.363 -0.615 -1.337 9 M_CDZ_00001 CAF C 0 5.274 -1.804 -1.329 10 M_CDZ_00001 CAE C 0 3.543 -0.456 -2.582 11 M_CDZ_00001 CAW C 0 3.202 1.513 2.211 12 M_CDZ_00001 OAJ O 0 3.868 2.671 2.392 13 M_CDZ_00001 CAY C 0 3.124 -1.037 2.059 14 M_CDZ_00001 OAL O 0 3.708 -2.125 2.149 15 M_CDZ_00001 CBA C 0 1.717 -0.913 1.788 16 M_CDZ_00001 CAV C 0 0.842 -2.029 1.513 17 M_CDZ_00001 OAI O 0 -0.391 -1.817 1.300 18 M_CDZ_00001 CBB C 0 1.297 -3.459 1.437 19 M_CDZ_00001 CAH C 0 2.001 -3.690 0.100 20 M_CDZ_00001 CAG C 0 0.113 -4.410 1.628 21 M_CDZ_00001 CAX C 0 1.132 0.389 1.832 22 M_CDZ_00001 OAK O 0 -0.141 0.544 1.641 23 M_CDZ_00001 CAZ C 0 1.867 1.589 2.095 24 M_CDZ_00001 CAP C 0 1.121 2.893 2.228 25 M_CDZ_00001 CAM C 0 0.463 3.011 3.572 26 M_CDZ_00001 CAS C 0 0.760 3.846 4.550 27 M_CDZ_00001 CAB C 0 -0.006 3.832 5.846 28 M_CDZ_00001 CAA C 0 1.827 4.898 4.484 29 M_CDZ_00001 HAC H 0 4.983 -2.184 6.458 30 M_CDZ_00001 HACA H 0 3.761 -2.759 5.601 31 M_CDZ_00001 HACB H 0 5.028 -2.122 4.860 32 M_CDZ_00001 HAD H 0 2.517 0.414 6.823 33 M_CDZ_00001 HADA H 0 3.458 -0.540 7.697 34 M_CDZ_00001 HADB H 0 2.208 -1.154 6.908 35 M_CDZ_00001 HAN H 0 3.485 1.030 4.888 36 M_CDZ_00001 HAQ H 0 5.304 -0.713 3.525 37 M_CDZ_00001 HAQA H 0 5.463 0.878 3.534 38 M_CDZ_00001 HAR H 0 5.540 -0.566 1.024 39 M_CDZ_00001 HARA H 0 5.546 1.034 1.039 40 M_CDZ_00001 HAO H 0 3.639 0.967 -0.471 41 M_CDZ_00001 HAF H 0 5.731 -1.861 -0.463 42 M_CDZ_00001 HAFA H 0 4.749 -2.618 -1.476 43 M_CDZ_00001 HAFB H 0 5.939 -1.711 -2.043 44 M_CDZ_00001 HAE H 0 2.915 -1.204 -2.657 45 M_CDZ_00001 HAEA H 0 4.135 -0.445 -3.363 46 M_CDZ_00001 HAEB H 0 3.044 0.387 -2.540 47 M_CDZ_00001 HBB H 0 1.956 -3.621 2.173 48 M_CDZ_00001 HAH H 0 2.773 -3.089 0.030 49 M_CDZ_00001 HAHA H 0 2.306 -4.620 0.047 50 M_CDZ_00001 HAHB H 0 1.376 -3.508 -0.633 51 M_CDZ_00001 HAG H 0 -0.289 -4.257 2.508 52 M_CDZ_00001 HAGA H 0 0.427 -5.337 1.567 53 M_CDZ_00001 HAGB H 0 -0.555 -4.245 0.930 54 M_CDZ_00001 HOAK H 0 -0.498 -0.205 1.508 55 M_CDZ_00001 HAP H 0 0.431 2.951 1.521 56 M_CDZ_00001 HAPA H 0 1.753 3.646 2.105 57 M_CDZ_00001 HAM H 0 -0.254 2.413 3.739 58 M_CDZ_00001 HAB H 0 -0.640 3.085 5.841 59 M_CDZ_00001 HABA H 0 0.618 3.727 6.594 60 M_CDZ_00001 HABB H 0 -0.496 4.675 5.946 61 M_CDZ_00001 HAA H 0 2.263 4.868 3.606 62 M_CDZ_00001 HAAA H 0 2.490 4.734 5.187 63 M_CDZ_00001 HAAB H 0 1.423 5.782 4.617 64 M_CDZ_00001 H36 H 0 4.690 2.542 2.280 65 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CDZ_00001 CAC CAT SING 1 M_CDZ_00001 CAC HAC SING 2 M_CDZ_00001 CAC HACA SING 3 M_CDZ_00001 CAC HACB SING 4 M_CDZ_00001 CAT CAD SING 5 M_CDZ_00001 CAT CAN DOUB 6 M_CDZ_00001 CAD HAD SING 7 M_CDZ_00001 CAD HADA SING 8 M_CDZ_00001 CAD HADB SING 9 M_CDZ_00001 CAN CAQ SING 10 M_CDZ_00001 CAN HAN SING 11 M_CDZ_00001 CAQ CBC SING 12 M_CDZ_00001 CAQ HAQ SING 13 M_CDZ_00001 CAQ HAQA SING 14 M_CDZ_00001 CBC CAR SING 15 M_CDZ_00001 CBC CAW SING 16 M_CDZ_00001 CBC CAY SING 17 M_CDZ_00001 CAR CAO SING 18 M_CDZ_00001 CAR HAR SING 19 M_CDZ_00001 CAR HARA SING 20 M_CDZ_00001 CAO CAU DOUB 21 M_CDZ_00001 CAO HAO SING 22 M_CDZ_00001 CAU CAF SING 23 M_CDZ_00001 CAU CAE SING 24 M_CDZ_00001 CAF HAF SING 25 M_CDZ_00001 CAF HAFA SING 26 M_CDZ_00001 CAF HAFB SING 27 M_CDZ_00001 CAE HAE SING 28 M_CDZ_00001 CAE HAEA SING 29 M_CDZ_00001 CAE HAEB SING 30 M_CDZ_00001 CAW OAJ SING 31 M_CDZ_00001 CAW CAZ DOUB 32 M_CDZ_00001 CAY OAL DOUB 33 M_CDZ_00001 CAY CBA SING 34 M_CDZ_00001 CBA CAV SING 35 M_CDZ_00001 CBA CAX DOUB 36 M_CDZ_00001 CAV OAI DOUB 37 M_CDZ_00001 CAV CBB SING 38 M_CDZ_00001 CBB CAH SING 39 M_CDZ_00001 CBB CAG SING 40 M_CDZ_00001 CBB HBB SING 41 M_CDZ_00001 CAH HAH SING 42 M_CDZ_00001 CAH HAHA SING 43 M_CDZ_00001 CAH HAHB SING 44 M_CDZ_00001 CAG HAG SING 45 M_CDZ_00001 CAG HAGA SING 46 M_CDZ_00001 CAG HAGB SING 47 M_CDZ_00001 CAX OAK SING 48 M_CDZ_00001 CAX CAZ SING 49 M_CDZ_00001 OAK HOAK SING 50 M_CDZ_00001 CAZ CAP SING 51 M_CDZ_00001 CAP CAM SING 52 M_CDZ_00001 CAP HAP SING 53 M_CDZ_00001 CAP HAPA SING 54 M_CDZ_00001 CAM CAS DOUB 55 M_CDZ_00001 CAM HAM SING 56 M_CDZ_00001 CAS CAB SING 57 M_CDZ_00001 CAS CAA SING 58 M_CDZ_00001 CAB HAB SING 59 M_CDZ_00001 CAB HABA SING 60 M_CDZ_00001 CAB HABB SING 61 M_CDZ_00001 CAA HAA SING 62 M_CDZ_00001 CAA HAAA SING 63 M_CDZ_00001 CAA HAAB SING 64 M_CDZ_00001 OAJ H36 SING 65 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CDZ_00001 SMILES 'CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O' M_CDZ_00001 SMILES_CANONICAL 'CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O' M_CDZ_00001 InChI ;InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3 ; M_CDZ_00001 InChIKey UNCDMWKTFLUPHZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CDZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CEL_00001 # _pdbx_chem_comp_model.id M_CEL_00001 _pdbx_chem_comp_model.comp_id CEL # _pdbx_chem_comp_model_reference.model_id M_CEL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LIQPUY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CEL_00001 experiment_temperature 298.0 M_CEL_00001 publication_doi 10.1039/C3CE41885E M_CEL_00001 r_factor 4.35 M_CEL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CEL_00001 S1 S 0 3.590 1.439 0.458 1 M_CEL_00001 C15 C 0 3.548 1.394 2.232 2 M_CEL_00001 C14 C 0 4.473 0.630 2.907 3 M_CEL_00001 C13 C 0 4.462 0.607 4.284 4 M_CEL_00001 C12 C 0 3.514 1.327 4.980 5 M_CEL_00001 C17 C 0 2.600 2.103 4.303 6 M_CEL_00001 C16 C 0 2.610 2.143 2.929 7 M_CEL_00001 N2 N 0 3.550 1.291 6.414 8 M_CEL_00001 C3 C 0 2.551 1.151 7.340 9 M_CEL_00001 C5 C 0 1.148 0.866 7.011 10 M_CEL_00001 C10 C 0 0.135 1.457 7.748 11 M_CEL_00001 C9 C 0 -1.186 1.228 7.446 12 M_CEL_00001 C8 C 0 -1.545 0.399 6.397 13 M_CEL_00001 C11 C 0 -2.995 0.186 6.004 14 M_CEL_00001 C7 C 0 -0.539 -0.237 5.702 15 M_CEL_00001 C6 C 0 0.791 -0.018 5.998 16 M_CEL_00001 C2 C 0 3.149 1.306 8.562 17 M_CEL_00001 C1 C 0 4.497 1.537 8.287 18 M_CEL_00001 C4 C 0 5.617 1.777 9.219 19 M_CEL_00001 F3 F 0 6.700 2.166 8.659 20 M_CEL_00001 F2 F 0 5.326 2.632 10.155 21 M_CEL_00001 F1 F 0 5.953 0.687 9.893 22 M_CEL_00001 N1 N 0 4.754 1.525 6.988 23 M_CEL_00001 N3 N 0 4.717 2.449 -0.006 24 M_CEL_00001 O2 O 0 2.341 1.963 0.018 25 M_CEL_00001 O1 O 0 4.005 0.134 0.039 26 M_CEL_00001 H14C H 0 5.102 0.133 2.436 27 M_CEL_00001 H13C H 0 5.094 0.104 4.745 28 M_CEL_00001 H17C H 0 1.972 2.601 4.778 29 M_CEL_00001 H16C H 0 1.993 2.667 2.470 30 M_CEL_00001 H10C H 0 0.351 2.016 8.458 31 M_CEL_00001 HC9 H 0 -1.849 1.638 7.954 32 M_CEL_00001 H111 H 0 -3.164 0.615 5.163 33 M_CEL_00001 H112 H 0 -3.567 0.562 6.678 34 M_CEL_00001 H113 H 0 -3.171 -0.755 5.925 35 M_CEL_00001 HC7 H 0 -0.762 -0.826 5.018 36 M_CEL_00001 HC6 H 0 1.451 -0.463 5.519 37 M_CEL_00001 HC2 H 0 2.742 1.266 9.399 38 M_CEL_00001 HN31 H 0 4.586 3.297 0.080 39 M_CEL_00001 HN32 H 0 5.547 2.169 0.206 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CEL_00001 S1 C15 SING 1 M_CEL_00001 S1 N3 SING 2 M_CEL_00001 S1 O2 DOUB 3 M_CEL_00001 S1 O1 DOUB 4 M_CEL_00001 C15 C14 DOUB 5 M_CEL_00001 C15 C16 SING 6 M_CEL_00001 C14 C13 SING 7 M_CEL_00001 C14 H14C SING 8 M_CEL_00001 C13 C12 DOUB 9 M_CEL_00001 C13 H13C SING 10 M_CEL_00001 C12 C17 SING 11 M_CEL_00001 C12 N2 SING 12 M_CEL_00001 C17 C16 DOUB 13 M_CEL_00001 C17 H17C SING 14 M_CEL_00001 C16 H16C SING 15 M_CEL_00001 N2 C3 SING 16 M_CEL_00001 N2 N1 SING 17 M_CEL_00001 C3 C5 SING 18 M_CEL_00001 C3 C2 DOUB 19 M_CEL_00001 C5 C10 DOUB 20 M_CEL_00001 C5 C6 SING 21 M_CEL_00001 C10 C9 SING 22 M_CEL_00001 C10 H10C SING 23 M_CEL_00001 C9 C8 DOUB 24 M_CEL_00001 C9 HC9 SING 25 M_CEL_00001 C8 C11 SING 26 M_CEL_00001 C8 C7 SING 27 M_CEL_00001 C11 H111 SING 28 M_CEL_00001 C11 H112 SING 29 M_CEL_00001 C11 H113 SING 30 M_CEL_00001 C7 C6 DOUB 31 M_CEL_00001 C7 HC7 SING 32 M_CEL_00001 C6 HC6 SING 33 M_CEL_00001 C2 C1 SING 34 M_CEL_00001 C2 HC2 SING 35 M_CEL_00001 C1 C4 SING 36 M_CEL_00001 C1 N1 DOUB 37 M_CEL_00001 C4 F3 SING 38 M_CEL_00001 C4 F2 SING 39 M_CEL_00001 C4 F1 SING 40 M_CEL_00001 N3 HN31 SING 41 M_CEL_00001 N3 HN32 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CEL_00001 SMILES 'Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F' M_CEL_00001 SMILES_CANONICAL 'Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F' M_CEL_00001 InChI ;InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) ; M_CEL_00001 InChIKey RZEKVGVHFLEQIL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CEL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CFA_00001 # _pdbx_chem_comp_model.id M_CFA_00001 _pdbx_chem_comp_model.comp_id CFA # _pdbx_chem_comp_model_reference.model_id M_CFA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CPXACA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CFA_00001 experiment_temperature 90.0 M_CFA_00001 publication_doi 10.1155/2011/608165 M_CFA_00001 r_factor 1.99 M_CFA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CFA_00001 C1 C 0 1.521 1.088 0.314 1 M_CFA_00001 C2 C 0 2.732 1.984 0.441 2 M_CFA_00001 "C1'" C 0 2.845 2.519 2.768 3 M_CFA_00001 "C2'" C 0 2.718 3.502 3.759 4 M_CFA_00001 "C3'" C 0 2.951 3.217 5.091 5 M_CFA_00001 "C4'" C 0 3.341 1.931 5.435 6 M_CFA_00001 "C5'" C 0 3.491 0.942 4.484 7 M_CFA_00001 CL3 CL 0 2.279 5.114 3.303 8 M_CFA_00001 "C6'" C 0 3.231 1.235 3.146 9 M_CFA_00001 O1 O 0 1.670 0.216 -0.665 10 M_CFA_00001 O2 O 0 0.530 1.188 1.015 11 M_CFA_00001 "O1'" O 0 2.590 2.926 1.488 12 M_CFA_00001 CL4 CL 0 3.645 1.573 7.112 13 M_CFA_00001 H2C1 H 0 3.534 1.444 0.519 14 M_CFA_00001 H2C2 H 0 2.803 2.471 -0.360 15 M_CFA_00001 "H3'" H 0 2.822 3.895 5.745 16 M_CFA_00001 "H5'" H 0 3.761 0.065 4.722 17 M_CFA_00001 "H6'" H 0 3.311 0.551 2.525 18 M_CFA_00001 H1 H 0 0.994 -0.229 -0.788 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CFA_00001 C1 C2 SING 1 M_CFA_00001 C1 O1 SING 2 M_CFA_00001 C1 O2 DOUB 3 M_CFA_00001 C2 "O1'" SING 4 M_CFA_00001 C2 H2C1 SING 5 M_CFA_00001 C2 H2C2 SING 6 M_CFA_00001 "C1'" "C2'" DOUB 7 M_CFA_00001 "C1'" "C6'" SING 8 M_CFA_00001 "C1'" "O1'" SING 9 M_CFA_00001 "C2'" "C3'" SING 10 M_CFA_00001 "C2'" CL3 SING 11 M_CFA_00001 "C3'" "C4'" DOUB 12 M_CFA_00001 "C3'" "H3'" SING 13 M_CFA_00001 "C4'" "C5'" SING 14 M_CFA_00001 "C4'" CL4 SING 15 M_CFA_00001 "C5'" "C6'" DOUB 16 M_CFA_00001 "C5'" "H5'" SING 17 M_CFA_00001 "C6'" "H6'" SING 18 M_CFA_00001 O1 H1 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CFA_00001 SMILES 'c1cc(c(cc1Cl)Cl)OCC(=O)O' M_CFA_00001 SMILES_CANONICAL 'c1cc(c(cc1Cl)Cl)OCC(=O)O' M_CFA_00001 InChI 'InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)' M_CFA_00001 InChIKey OVSKIKFHRZPJSS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CFA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CFE_00001 # _pdbx_chem_comp_model.id M_CFE_00001 _pdbx_chem_comp_model.comp_id CFE # _pdbx_chem_comp_model_reference.model_id M_CFE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code COFOMY10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CFE_00001 experiment_temperature 295.0 M_CFE_00001 publication_doi 10.1107/S0567740876004949 M_CFE_00001 r_factor 5.7 M_CFE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CFE_00001 N1 N 0 -7.179 9.064 0.933 1 M_CFE_00001 C2 C 0 -5.969 9.510 0.719 2 M_CFE_00001 N3 N 0 -5.082 8.935 1.586 3 M_CFE_00001 N4 N 0 -5.115 7.337 3.371 4 M_CFE_00001 C5 C 0 -5.714 6.418 4.065 5 M_CFE_00001 N6 N 0 -6.947 5.922 3.997 6 M_CFE_00001 C7 C 0 -7.880 5.978 2.867 7 M_CFE_00001 C8 C 0 -8.258 7.396 2.493 8 M_CFE_00001 O8 O 0 -8.893 8.070 3.601 9 M_CFE_00001 C9 C 0 -7.078 8.140 1.988 10 M_CFE_00001 C10 C 0 -5.780 8.037 2.389 11 M_CFE_00001 C1S C 0 -3.659 9.203 1.669 12 M_CFE_00001 C2S C 0 -2.929 9.301 0.322 13 M_CFE_00001 O2S O 0 -2.708 8.039 -0.261 14 M_CFE_00001 C3S C 0 -1.636 9.981 0.801 15 M_CFE_00001 O3S O 0 -0.707 9.024 1.314 16 M_CFE_00001 C4S C 0 -2.103 10.885 1.959 17 M_CFE_00001 O4S O 0 -3.478 10.483 2.263 18 M_CFE_00001 C5S C 0 -2.082 12.337 1.661 19 M_CFE_00001 O5S O 0 -2.639 12.577 0.370 20 M_CFE_00001 H2 H 0 -5.586 10.363 0.020 21 M_CFE_00001 H5 H 0 -5.107 6.063 4.778 22 M_CFE_00001 HN6 H 0 -7.081 5.194 4.423 23 M_CFE_00001 H7 H 0 -7.488 5.640 2.068 24 M_CFE_00001 H7A H 0 -8.684 5.452 3.238 25 M_CFE_00001 H8 H 0 -9.090 7.332 1.698 26 M_CFE_00001 HO8 H 0 -8.361 8.366 4.136 27 M_CFE_00001 H1S H 0 -3.098 8.460 2.295 28 M_CFE_00001 H2S H 0 -3.552 10.035 -0.410 29 M_CFE_00001 HO2S H 0 -3.457 7.849 -0.652 30 M_CFE_00001 H3S H 0 -1.196 10.434 -0.084 31 M_CFE_00001 HO3S H 0 -0.490 8.507 0.790 32 M_CFE_00001 H4S H 0 -1.507 10.810 2.902 33 M_CFE_00001 H5S H 0 -1.208 12.573 1.876 34 M_CFE_00001 H5SA H 0 -2.608 12.878 2.656 35 M_CFE_00001 HO5S H 0 -3.385 13.019 0.385 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CFE_00001 C2 N1 DOUB 1 M_CFE_00001 N1 C9 SING 2 M_CFE_00001 C2 N3 SING 3 M_CFE_00001 C2 H2 SING 4 M_CFE_00001 C1S N3 SING 5 M_CFE_00001 N3 C10 SING 6 M_CFE_00001 C10 N4 SING 7 M_CFE_00001 N4 C5 DOUB 8 M_CFE_00001 C5 N6 SING 9 M_CFE_00001 C5 H5 SING 10 M_CFE_00001 C7 N6 SING 11 M_CFE_00001 N6 HN6 SING 12 M_CFE_00001 C8 C7 SING 13 M_CFE_00001 C7 H7 SING 14 M_CFE_00001 C7 H7A SING 15 M_CFE_00001 C9 C8 SING 16 M_CFE_00001 C8 O8 SING 17 M_CFE_00001 C8 H8 SING 18 M_CFE_00001 O8 HO8 SING 19 M_CFE_00001 C9 C10 DOUB 20 M_CFE_00001 O4S C1S SING 21 M_CFE_00001 C2S C1S SING 22 M_CFE_00001 C1S H1S SING 23 M_CFE_00001 C3S C2S SING 24 M_CFE_00001 C2S O2S SING 25 M_CFE_00001 C2S H2S SING 26 M_CFE_00001 O2S HO2S SING 27 M_CFE_00001 C4S C3S SING 28 M_CFE_00001 O3S C3S SING 29 M_CFE_00001 C3S H3S SING 30 M_CFE_00001 O3S HO3S SING 31 M_CFE_00001 C5S C4S SING 32 M_CFE_00001 C4S O4S SING 33 M_CFE_00001 C4S H4S SING 34 M_CFE_00001 O5S C5S SING 35 M_CFE_00001 C5S H5S SING 36 M_CFE_00001 C5S H5SA SING 37 M_CFE_00001 O5S HO5S SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CFE_00001 SMILES 'c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNCC2O' M_CFE_00001 SMILES_CANONICAL 'c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC[C@H]2O' M_CFE_00001 InChI ;InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1 ; M_CFE_00001 InChIKey YOOVTUPUBVHMPG-LODYRLCVSA-N # _pdbx_chem_comp_model_audit.model_id M_CFE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CFF_00001 # _pdbx_chem_comp_model.id M_CFF_00001 _pdbx_chem_comp_model.comp_id CFF # _pdbx_chem_comp_model_reference.model_id M_CFF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZOBCOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CFF_00001 experiment_temperature 293.0 M_CFF_00001 publication_doi 10.1107/S2052520613033167 M_CFF_00001 r_factor 0.3 M_CFF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CFF_00001 N1 N 0 0.615 6.624 12.300 1 M_CFF_00001 C2 C 0 1.975 6.420 12.067 2 M_CFF_00001 C10 C 0 0.244 8.035 12.525 3 M_CFF_00001 C6 C 0 -0.394 5.628 12.461 4 M_CFF_00001 N3 N 0 2.423 5.122 12.045 5 M_CFF_00001 O11 O 0 2.752 7.383 12.038 6 M_CFF_00001 C12 C 0 3.815 4.798 11.885 7 M_CFF_00001 C4 C 0 1.525 4.115 12.199 8 M_CFF_00001 C5 C 0 0.167 4.326 12.417 9 M_CFF_00001 N9 N 0 1.810 2.792 12.170 10 M_CFF_00001 O13 O 0 -1.602 5.913 12.610 11 M_CFF_00001 N7 N 0 -0.417 3.065 12.536 12 M_CFF_00001 C8 C 0 0.612 2.187 12.377 13 M_CFF_00001 C14 C 0 -1.841 2.728 12.807 14 M_CFF_00001 H101 H 0 0.533 8.544 11.788 15 M_CFF_00001 H102 H 0 -0.700 8.074 12.624 16 M_CFF_00001 H103 H 0 0.663 8.359 13.309 17 M_CFF_00001 H121 H 0 4.051 4.241 12.616 18 M_CFF_00001 H122 H 0 3.905 4.337 11.061 19 M_CFF_00001 H123 H 0 4.358 5.568 11.885 20 M_CFF_00001 H81 H 0 0.502 1.240 12.413 21 M_CFF_00001 H141 H 0 -2.102 3.093 13.648 22 M_CFF_00001 H142 H 0 -2.411 3.056 12.097 23 M_CFF_00001 H143 H 0 -1.941 1.791 12.833 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CFF_00001 N1 C2 SING 1 M_CFF_00001 N1 C10 SING 2 M_CFF_00001 N1 C6 SING 3 M_CFF_00001 C2 N3 SING 4 M_CFF_00001 C2 O11 DOUB 5 M_CFF_00001 C10 H101 SING 6 M_CFF_00001 C10 H102 SING 7 M_CFF_00001 C10 H103 SING 8 M_CFF_00001 C6 C5 SING 9 M_CFF_00001 C6 O13 DOUB 10 M_CFF_00001 N3 C12 SING 11 M_CFF_00001 N3 C4 SING 12 M_CFF_00001 C12 H121 SING 13 M_CFF_00001 C12 H122 SING 14 M_CFF_00001 C12 H123 SING 15 M_CFF_00001 C4 C5 DOUB 16 M_CFF_00001 C4 N9 SING 17 M_CFF_00001 C5 N7 SING 18 M_CFF_00001 N9 C8 DOUB 19 M_CFF_00001 N7 C8 SING 20 M_CFF_00001 N7 C14 SING 21 M_CFF_00001 C8 H81 SING 22 M_CFF_00001 C14 H141 SING 23 M_CFF_00001 C14 H142 SING 24 M_CFF_00001 C14 H143 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CFF_00001 SMILES 'Cn1cnc2c1c(=O)n(c(=O)n2C)C' M_CFF_00001 SMILES_CANONICAL 'Cn1cnc2c1c(=O)n(c(=O)n2C)C' M_CFF_00001 InChI 'InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3' M_CFF_00001 InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CFF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CFH_00001 # _pdbx_chem_comp_model.id M_CFH_00001 _pdbx_chem_comp_model.comp_id CFH # _pdbx_chem_comp_model_reference.model_id M_CFH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code REKJOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CFH_00001 experiment_temperature 100.0 M_CFH_00001 publication_doi 10.1021/ja0545463 M_CFH_00001 r_factor 4.69 M_CFH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CFH_00001 F7 F 0 1.446 17.361 14.325 1 M_CFH_00001 C1 C 0 1.086 18.241 13.401 2 M_CFH_00001 F5 F 0 0.282 17.669 12.540 3 M_CFH_00001 F6 F 0 0.392 19.223 14.031 4 M_CFH_00001 C2 C 0 2.307 18.838 12.699 5 M_CFH_00001 O4 O 0 1.811 19.868 11.885 6 M_CFH_00001 C3 C 0 3.379 19.364 13.617 7 M_CFH_00001 F10 F 0 2.912 20.269 14.468 8 M_CFH_00001 F8 F 0 4.340 19.931 12.909 9 M_CFH_00001 F9 F 0 3.941 18.381 14.334 10 M_CFH_00001 H2 H 0 2.701 18.150 12.123 11 M_CFH_00001 HO4 H 0 2.438 20.260 11.528 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CFH_00001 F7 C1 SING 1 M_CFH_00001 C1 F5 SING 2 M_CFH_00001 C1 F6 SING 3 M_CFH_00001 C1 C2 SING 4 M_CFH_00001 C2 O4 SING 5 M_CFH_00001 C2 C3 SING 6 M_CFH_00001 C3 F10 SING 7 M_CFH_00001 C3 F8 SING 8 M_CFH_00001 C3 F9 SING 9 M_CFH_00001 C2 H2 SING 10 M_CFH_00001 O4 HO4 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CFH_00001 SMILES 'C(C(F)(F)F)(C(F)(F)F)O' M_CFH_00001 SMILES_CANONICAL 'C(C(F)(F)F)(C(F)(F)F)O' M_CFH_00001 InChI 'InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H' M_CFH_00001 InChIKey BYEAHWXPCBROCE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CFH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CHD_00001 # _pdbx_chem_comp_model.id M_CHD_00001 _pdbx_chem_comp_model.comp_id CHD # _pdbx_chem_comp_model_reference.model_id M_CHD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PIWLEM02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CHD_00001 experiment_temperature 100.0 M_CHD_00001 publication_doi 10.1002/cphc.201000986 M_CHD_00001 r_factor 2.0 M_CHD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CHD_00001 C1 C 0 6.413 5.246 8.772 1 M_CHD_00001 C2 C 0 4.896 5.141 8.626 2 M_CHD_00001 C3 C 0 4.420 3.750 9.009 3 M_CHD_00001 O3 O 0 3.003 3.658 8.763 4 M_CHD_00001 C4 C 0 5.144 2.723 8.164 5 M_CHD_00001 C5 C 0 6.671 2.802 8.281 6 M_CHD_00001 C6 C 0 7.326 1.701 7.431 7 M_CHD_00001 C7 C 0 7.298 1.962 5.923 8 M_CHD_00001 O7 O 0 5.977 1.867 5.363 9 M_CHD_00001 C8 C 0 7.853 3.353 5.606 10 M_CHD_00001 C9 C 0 7.150 4.469 6.418 11 M_CHD_00001 C10 C 0 7.232 4.217 7.955 12 M_CHD_00001 C11 C 0 7.703 5.839 5.989 13 M_CHD_00001 C12 C 0 7.624 6.111 4.478 14 M_CHD_00001 O12 O 0 6.230 6.188 4.136 15 M_CHD_00001 C13 C 0 8.356 5.005 3.683 16 M_CHD_00001 C14 C 0 7.740 3.657 4.122 17 M_CHD_00001 C15 C 0 8.319 2.644 3.141 18 M_CHD_00001 C16 C 0 8.359 3.422 1.809 19 M_CHD_00001 C17 C 0 8.086 4.925 2.147 20 M_CHD_00001 C18 C 0 9.867 5.080 3.939 21 M_CHD_00001 C19 C 0 8.681 4.329 8.458 22 M_CHD_00001 C20 C 0 8.856 5.854 1.192 23 M_CHD_00001 C21 C 0 8.665 7.342 1.494 24 M_CHD_00001 C22 C 0 8.497 5.551 -0.279 25 M_CHD_00001 C23 C 0 7.011 5.733 -0.613 26 M_CHD_00001 O25 O 0 6.392 4.186 -2.333 27 M_CHD_00001 C24 C 0 6.719 5.318 -2.029 28 M_CHD_00001 O26 O 0 6.863 6.298 -2.908 29 M_CHD_00001 H11 H 0 6.718 6.241 8.473 30 M_CHD_00001 H12A H 0 6.665 5.132 9.819 31 M_CHD_00001 H21 H 0 4.615 5.347 7.600 32 M_CHD_00001 H22 H 0 4.415 5.876 9.260 33 M_CHD_00001 H3 H 0 4.626 3.569 10.056 34 M_CHD_00001 HO3 H 0 2.701 2.905 9.318 35 M_CHD_00001 H41 H 0 4.865 2.868 7.128 36 M_CHD_00001 H42 H 0 4.815 1.733 8.455 37 M_CHD_00001 H5 H 0 6.921 2.591 9.313 38 M_CHD_00001 H61 H 0 6.818 0.765 7.626 39 M_CHD_00001 H62 H 0 8.356 1.585 7.745 40 M_CHD_00001 H7 H 0 7.932 1.229 5.440 41 M_CHD_00001 HO7 H 0 5.219 1.500 5.870 42 M_CHD_00001 H8 H 0 8.903 3.362 5.873 43 M_CHD_00001 H9 H 0 6.103 4.447 6.144 44 M_CHD_00001 H111 H 0 8.737 5.909 6.305 45 M_CHD_00001 H112 H 0 7.149 6.611 6.509 46 M_CHD_00001 H12 H 0 8.097 7.063 4.271 47 M_CHD_00001 HO12 H 0 6.094 6.923 3.497 48 M_CHD_00001 H14 H 0 6.681 3.725 3.905 49 M_CHD_00001 H151 H 0 7.681 1.772 3.062 50 M_CHD_00001 H152 H 0 9.312 2.332 3.441 51 M_CHD_00001 H161 H 0 9.328 3.316 1.338 52 M_CHD_00001 H162 H 0 7.602 3.050 1.130 53 M_CHD_00001 H17 H 0 7.029 5.104 1.993 54 M_CHD_00001 H181 H 0 10.071 4.823 4.971 55 M_CHD_00001 H182 H 0 10.383 4.385 3.288 56 M_CHD_00001 H183 H 0 10.218 6.087 3.745 57 M_CHD_00001 H191 H 0 8.995 5.365 8.428 58 M_CHD_00001 H192 H 0 9.332 3.737 7.827 59 M_CHD_00001 H193 H 0 8.740 3.967 9.477 60 M_CHD_00001 H20 H 0 9.910 5.636 1.316 61 M_CHD_00001 H211 H 0 9.184 7.930 0.748 62 M_CHD_00001 H212 H 0 9.067 7.567 2.474 63 M_CHD_00001 H213 H 0 7.609 7.582 1.472 64 M_CHD_00001 H221 H 0 8.784 4.531 -0.505 65 M_CHD_00001 H222 H 0 9.080 6.203 -0.917 66 M_CHD_00001 H231 H 0 6.738 6.772 -0.480 67 M_CHD_00001 H232 H 0 6.414 5.142 0.071 68 M_CHD_00001 H26 H 0 6.577 6.027 -3.809 69 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CHD_00001 C1 C2 SING 1 M_CHD_00001 C1 C10 SING 2 M_CHD_00001 C1 H11 SING 3 M_CHD_00001 C1 H12A SING 4 M_CHD_00001 C2 C3 SING 5 M_CHD_00001 C2 H21 SING 6 M_CHD_00001 C2 H22 SING 7 M_CHD_00001 C3 O3 SING 8 M_CHD_00001 C3 C4 SING 9 M_CHD_00001 C3 H3 SING 10 M_CHD_00001 O3 HO3 SING 11 M_CHD_00001 C4 C5 SING 12 M_CHD_00001 C4 H41 SING 13 M_CHD_00001 C4 H42 SING 14 M_CHD_00001 C5 C6 SING 15 M_CHD_00001 C5 C10 SING 16 M_CHD_00001 C5 H5 SING 17 M_CHD_00001 C6 C7 SING 18 M_CHD_00001 C6 H61 SING 19 M_CHD_00001 C6 H62 SING 20 M_CHD_00001 C7 O7 SING 21 M_CHD_00001 C7 C8 SING 22 M_CHD_00001 C7 H7 SING 23 M_CHD_00001 O7 HO7 SING 24 M_CHD_00001 C8 C9 SING 25 M_CHD_00001 C8 C14 SING 26 M_CHD_00001 C8 H8 SING 27 M_CHD_00001 C9 C10 SING 28 M_CHD_00001 C9 C11 SING 29 M_CHD_00001 C9 H9 SING 30 M_CHD_00001 C10 C19 SING 31 M_CHD_00001 C11 C12 SING 32 M_CHD_00001 C11 H111 SING 33 M_CHD_00001 C11 H112 SING 34 M_CHD_00001 C12 O12 SING 35 M_CHD_00001 C12 C13 SING 36 M_CHD_00001 C12 H12 SING 37 M_CHD_00001 O12 HO12 SING 38 M_CHD_00001 C13 C14 SING 39 M_CHD_00001 C13 C17 SING 40 M_CHD_00001 C13 C18 SING 41 M_CHD_00001 C14 C15 SING 42 M_CHD_00001 C14 H14 SING 43 M_CHD_00001 C15 C16 SING 44 M_CHD_00001 C15 H151 SING 45 M_CHD_00001 C15 H152 SING 46 M_CHD_00001 C16 C17 SING 47 M_CHD_00001 C16 H161 SING 48 M_CHD_00001 C16 H162 SING 49 M_CHD_00001 C17 C20 SING 50 M_CHD_00001 C17 H17 SING 51 M_CHD_00001 C18 H181 SING 52 M_CHD_00001 C18 H182 SING 53 M_CHD_00001 C18 H183 SING 54 M_CHD_00001 C19 H191 SING 55 M_CHD_00001 C19 H192 SING 56 M_CHD_00001 C19 H193 SING 57 M_CHD_00001 C20 C21 SING 58 M_CHD_00001 C20 C22 SING 59 M_CHD_00001 C20 H20 SING 60 M_CHD_00001 C21 H211 SING 61 M_CHD_00001 C21 H212 SING 62 M_CHD_00001 C21 H213 SING 63 M_CHD_00001 C22 C23 SING 64 M_CHD_00001 C22 H221 SING 65 M_CHD_00001 C22 H222 SING 66 M_CHD_00001 C23 C24 SING 67 M_CHD_00001 C23 H231 SING 68 M_CHD_00001 C23 H232 SING 69 M_CHD_00001 O25 C24 DOUB 70 M_CHD_00001 C24 O26 SING 71 M_CHD_00001 O26 H26 SING 72 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CHD_00001 SMILES 'CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C' M_CHD_00001 SMILES_CANONICAL ;C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C ; M_CHD_00001 InChI ;InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 ; M_CHD_00001 InChIKey BHQCQFFYRZLCQQ-OELDTZBJSA-N # _pdbx_chem_comp_model_audit.model_id M_CHD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CHH_00001 # _pdbx_chem_comp_model.id M_CHH_00001 _pdbx_chem_comp_model.comp_id CHH # _pdbx_chem_comp_model_reference.model_id M_CHH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BUXTOD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CHH_00001 experiment_temperature 295.0 M_CHH_00001 publication_doi None M_CHH_00001 r_factor 6.4 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CHH_00001 O7 O 0 -2.617 -0.851 3.274 1 M_CHH_00001 C5 C 0 -1.652 -0.756 2.559 2 M_CHH_00001 C6 C 0 -1.267 -1.838 1.643 3 M_CHH_00001 C4 C 0 -0.777 0.485 2.555 4 M_CHH_00001 C3 C 0 -0.187 0.726 3.947 5 M_CHH_00001 C2 C 0 0.631 2.035 3.932 6 M_CHH_00001 N1 N 1 1.455 2.221 5.168 7 M_CHH_00001 C9 C 0 2.571 1.213 5.235 8 M_CHH_00001 C10 C 0 0.625 2.149 6.402 9 M_CHH_00001 C8 C 0 2.089 3.587 5.099 10 M_CHH_00001 H61 H 0 -1.942 -2.467 1.701 11 M_CHH_00001 H62 H 0 -0.825 -1.752 0.762 12 M_CHH_00001 H63 H 0 -0.355 -2.205 2.300 13 M_CHH_00001 H41 H 0 -0.209 0.482 1.783 14 M_CHH_00001 H42 H 0 -1.263 1.153 2.313 15 M_CHH_00001 H31 H 0 0.365 0.015 4.280 16 M_CHH_00001 H32 H 0 -1.054 1.007 4.593 17 M_CHH_00001 H21 H 0 1.441 2.044 3.266 18 M_CHH_00001 H22 H 0 0.042 2.803 3.960 19 M_CHH_00001 H91 H 0 3.007 1.343 4.103 20 M_CHH_00001 H92 H 0 2.088 0.409 5.511 21 M_CHH_00001 H93 H 0 3.294 1.604 5.966 22 M_CHH_00001 H101 H 0 1.201 2.278 7.117 23 M_CHH_00001 H102 H 0 -0.073 2.716 6.355 24 M_CHH_00001 H103 H 0 0.240 1.241 6.219 25 M_CHH_00001 H81 H 0 1.305 4.292 5.001 26 M_CHH_00001 H82 H 0 2.453 3.752 4.225 27 M_CHH_00001 H83 H 0 2.714 3.665 6.049 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CHH_00001 O7 C5 DOUB 1 M_CHH_00001 C5 C6 SING 2 M_CHH_00001 C5 C4 SING 3 M_CHH_00001 C6 H61 SING 4 M_CHH_00001 C6 H62 SING 5 M_CHH_00001 C6 H63 SING 6 M_CHH_00001 C4 C3 SING 7 M_CHH_00001 C4 H41 SING 8 M_CHH_00001 C4 H42 SING 9 M_CHH_00001 C3 C2 SING 10 M_CHH_00001 C3 H31 SING 11 M_CHH_00001 C3 H32 SING 12 M_CHH_00001 C2 N1 SING 13 M_CHH_00001 C2 H21 SING 14 M_CHH_00001 C2 H22 SING 15 M_CHH_00001 N1 C9 SING 16 M_CHH_00001 N1 C10 SING 17 M_CHH_00001 N1 C8 SING 18 M_CHH_00001 C9 H91 SING 19 M_CHH_00001 C9 H92 SING 20 M_CHH_00001 C9 H93 SING 21 M_CHH_00001 C10 H101 SING 22 M_CHH_00001 C10 H102 SING 23 M_CHH_00001 C10 H103 SING 24 M_CHH_00001 C8 H81 SING 25 M_CHH_00001 C8 H82 SING 26 M_CHH_00001 C8 H83 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CHH_00001 SMILES 'CC(=O)CCC[N+](C)(C)C' M_CHH_00001 SMILES_CANONICAL 'CC(=O)CCC[N+](C)(C)C' M_CHH_00001 InChI 'InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1' M_CHH_00001 InChIKey UKCYTFTWLWVZSO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CHH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CHM_00001 # _pdbx_chem_comp_model.id M_CHM_00001 _pdbx_chem_comp_model.comp_id CHM # _pdbx_chem_comp_model_reference.model_id M_CHM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DCACON # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CHM_00001 experiment_temperature 295.0 M_CHM_00001 publication_doi 10.1107/S0567740874004845 M_CHM_00001 r_factor 4.0 M_CHM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CHM_00001 C1 C 0 -2.912 0.495 5.167 1 M_CHM_00001 C2 C 0 -1.454 0.129 5.193 2 M_CHM_00001 C3 C 0 -0.634 1.146 5.921 3 M_CHM_00001 O O 0 -1.006 -0.855 4.677 4 M_CHM_00001 CL1 CL 0 -3.927 -0.802 4.533 5 M_CHM_00001 CL3 CL 0 1.105 0.840 5.796 6 M_CHM_00001 H11 H 0 -3.047 1.278 4.503 7 M_CHM_00001 H12 H 0 -3.251 0.637 6.081 8 M_CHM_00001 H31 H 0 -0.933 1.126 6.830 9 M_CHM_00001 H32 H 0 -0.812 2.041 5.592 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CHM_00001 C1 C2 SING 1 M_CHM_00001 C1 CL1 SING 2 M_CHM_00001 C1 H11 SING 3 M_CHM_00001 C1 H12 SING 4 M_CHM_00001 C2 C3 SING 5 M_CHM_00001 C2 O DOUB 6 M_CHM_00001 C3 CL3 SING 7 M_CHM_00001 C3 H31 SING 8 M_CHM_00001 C3 H32 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CHM_00001 SMILES 'C(C(=O)CCl)Cl' M_CHM_00001 SMILES_CANONICAL 'C(C(=O)CCl)Cl' M_CHM_00001 InChI 'InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2' M_CHM_00001 InChIKey SUNMBRGCANLOEG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CHM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CHT_00001 # _pdbx_chem_comp_model.id M_CHT_00001 _pdbx_chem_comp_model.comp_id CHT # _pdbx_chem_comp_model_reference.model_id M_CHT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IBUNOJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CHT_00001 experiment_temperature 123.0 M_CHT_00001 publication_doi 10.1016/j.tet.2004.05.122 M_CHT_00001 r_factor 2.38 M_CHT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CHT_00001 C4 C 0 11.650 -2.571 16.444 1 M_CHT_00001 C5 C 0 12.614 -2.420 17.607 2 M_CHT_00001 C6 C 0 13.917 -0.474 16.831 3 M_CHT_00001 C7 C 0 13.805 -1.014 19.197 4 M_CHT_00001 C8 C 0 11.827 -0.123 18.080 5 M_CHT_00001 O6 O 0 11.531 -3.955 16.150 6 M_CHT_00001 N1 N 1 13.025 -0.994 17.913 7 M_CHT_00001 HC41 H 0 10.802 -2.214 16.677 8 M_CHT_00001 HC42 H 0 11.988 -2.105 15.684 9 M_CHT_00001 HC51 H 0 12.198 -2.780 18.382 10 M_CHT_00001 HC52 H 0 13.397 -2.920 17.409 11 M_CHT_00001 H61 H 0 14.158 0.425 17.028 12 M_CHT_00001 H62 H 0 13.447 -0.494 16.000 13 M_CHT_00001 H63 H 0 14.692 -1.008 16.771 14 M_CHT_00001 H71 H 0 14.157 -0.145 19.365 15 M_CHT_00001 H72 H 0 13.229 -1.262 19.913 16 M_CHT_00001 H73 H 0 14.516 -1.637 19.131 17 M_CHT_00001 H81 H 0 12.112 0.761 18.281 18 M_CHT_00001 H82 H 0 11.330 -0.117 17.270 19 M_CHT_00001 H83 H 0 11.292 -0.456 18.784 20 M_CHT_00001 HO6 H 0 12.309 -4.166 15.601 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CHT_00001 C4 C5 SING 1 M_CHT_00001 C4 O6 SING 2 M_CHT_00001 C4 HC41 SING 3 M_CHT_00001 C4 HC42 SING 4 M_CHT_00001 C5 N1 SING 5 M_CHT_00001 C5 HC51 SING 6 M_CHT_00001 C5 HC52 SING 7 M_CHT_00001 C6 N1 SING 8 M_CHT_00001 C6 H61 SING 9 M_CHT_00001 C6 H62 SING 10 M_CHT_00001 C6 H63 SING 11 M_CHT_00001 C7 N1 SING 12 M_CHT_00001 C7 H71 SING 13 M_CHT_00001 C7 H72 SING 14 M_CHT_00001 C7 H73 SING 15 M_CHT_00001 C8 N1 SING 16 M_CHT_00001 C8 H81 SING 17 M_CHT_00001 C8 H82 SING 18 M_CHT_00001 C8 H83 SING 19 M_CHT_00001 O6 HO6 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CHT_00001 SMILES 'C[N+](C)(C)CCO' M_CHT_00001 SMILES_CANONICAL 'C[N+](C)(C)CCO' M_CHT_00001 InChI 'InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1' M_CHT_00001 InChIKey OEYIOHPDSNJKLS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CHT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CHX_00001 # _pdbx_chem_comp_model.id M_CHX_00001 _pdbx_chem_comp_model.comp_id CHX # _pdbx_chem_comp_model_reference.model_id M_CHX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YEDGUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CHX_00001 experiment_temperature 193.0 M_CHX_00001 publication_doi 10.1016/j.ica.2005.07.023 M_CHX_00001 r_factor 2.26 M_CHX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CHX_00001 C1 C 0 8.314 -1.562 7.893 1 M_CHX_00001 C2 C 0 6.862 -1.359 8.040 2 M_CHX_00001 C3 C 0 6.116 -2.144 8.867 3 M_CHX_00001 C4 C 0 6.791 -2.618 10.078 4 M_CHX_00001 C5 C 0 8.244 -2.821 9.931 5 M_CHX_00001 C6 C 0 8.990 -2.035 9.104 6 M_CHX_00001 H11 H 0 8.470 -2.217 7.169 7 M_CHX_00001 H12 H 0 8.727 -0.705 7.616 8 M_CHX_00001 H21 H 0 6.467 -1.433 7.135 9 M_CHX_00001 H22 H 0 6.729 -0.423 8.333 10 M_CHX_00001 H31 H 0 5.809 -2.933 8.353 11 M_CHX_00001 H32 H 0 5.312 -1.635 9.137 12 M_CHX_00001 H41 H 0 6.379 -3.474 10.355 13 M_CHX_00001 H42 H 0 6.636 -1.963 10.803 14 M_CHX_00001 H51 H 0 8.377 -3.757 9.638 15 M_CHX_00001 H52 H 0 8.639 -2.747 10.837 16 M_CHX_00001 H61 H 0 9.794 -2.545 8.835 17 M_CHX_00001 H62 H 0 9.296 -1.247 9.618 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CHX_00001 C1 C2 SING 1 M_CHX_00001 C1 C6 SING 2 M_CHX_00001 C1 H11 SING 3 M_CHX_00001 C1 H12 SING 4 M_CHX_00001 C2 C3 SING 5 M_CHX_00001 C2 H21 SING 6 M_CHX_00001 C2 H22 SING 7 M_CHX_00001 C3 C4 SING 8 M_CHX_00001 C3 H31 SING 9 M_CHX_00001 C3 H32 SING 10 M_CHX_00001 C4 C5 SING 11 M_CHX_00001 C4 H41 SING 12 M_CHX_00001 C4 H42 SING 13 M_CHX_00001 C5 C6 SING 14 M_CHX_00001 C5 H51 SING 15 M_CHX_00001 C5 H52 SING 16 M_CHX_00001 C6 H61 SING 17 M_CHX_00001 C6 H62 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CHX_00001 SMILES C1CCCCC1 M_CHX_00001 SMILES_CANONICAL C1CCCCC1 M_CHX_00001 InChI InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 M_CHX_00001 InChIKey XDTMQSROBMDMFD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CHX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CHZ_00001 # _pdbx_chem_comp_model.id M_CHZ_00001 _pdbx_chem_comp_model.comp_id CHZ # _pdbx_chem_comp_model_reference.model_id M_CHZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DHANQU01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CHZ_00001 experiment_temperature 295.0 M_CHZ_00001 publication_doi 10.1107/S1600536805025948 M_CHZ_00001 r_factor 4.7 M_CHZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CHZ_00001 OAA O 0 -0.783 -0.783 0.000 1 M_CHZ_00001 CAM C 0 0.079 0.079 0.000 2 M_CHZ_00001 CAO C 0 0.082 1.139 -1.030 3 M_CHZ_00001 CAI C 0 -0.893 1.176 -2.003 4 M_CHZ_00001 CAE C 0 -0.900 2.202 -2.938 5 M_CHZ_00001 CAG C 0 0.040 3.189 -2.913 6 M_CHZ_00001 CAK C 0 1.040 3.167 -1.959 7 M_CHZ_00001 OAC O 0 1.938 4.165 -1.984 8 M_CHZ_00001 CAQ C 0 1.070 2.138 -1.001 9 M_CHZ_00001 CAN C 0 2.114 2.114 0.000 10 M_CHZ_00001 OAB O 0 2.996 2.996 0.000 11 M_CHZ_00001 CAR C 0 2.138 1.070 1.001 12 M_CHZ_00001 CAP C 0 1.139 0.082 1.030 13 M_CHZ_00001 CAJ C 0 1.176 -0.893 2.003 14 M_CHZ_00001 CAF C 0 2.202 -0.900 2.938 15 M_CHZ_00001 CAH C 0 3.189 0.040 2.913 16 M_CHZ_00001 CAL C 0 3.167 1.040 1.959 17 M_CHZ_00001 OAD O 0 4.165 1.938 1.984 18 M_CHZ_00001 HAI H 0 -1.546 0.514 -2.031 19 M_CHZ_00001 HAE H 0 -1.559 2.216 -3.595 20 M_CHZ_00001 HAG H 0 0.008 3.877 -3.538 21 M_CHZ_00001 HOAC H 0 2.461 4.078 -1.359 22 M_CHZ_00001 HAJ H 0 0.514 -1.546 2.031 23 M_CHZ_00001 HAF H 0 2.216 -1.559 3.595 24 M_CHZ_00001 HAH H 0 3.877 0.008 3.538 25 M_CHZ_00001 HOAD H 0 4.078 2.461 1.359 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CHZ_00001 OAA CAM DOUB 1 M_CHZ_00001 CAM CAO SING 2 M_CHZ_00001 CAM CAP SING 3 M_CHZ_00001 CAO CAI DOUB 4 M_CHZ_00001 CAO CAQ SING 5 M_CHZ_00001 CAI CAE SING 6 M_CHZ_00001 CAE CAG DOUB 7 M_CHZ_00001 CAG CAK SING 8 M_CHZ_00001 CAK OAC SING 9 M_CHZ_00001 CAK CAQ DOUB 10 M_CHZ_00001 CAQ CAN SING 11 M_CHZ_00001 CAN OAB DOUB 12 M_CHZ_00001 CAN CAR SING 13 M_CHZ_00001 CAR CAP DOUB 14 M_CHZ_00001 CAR CAL SING 15 M_CHZ_00001 CAP CAJ SING 16 M_CHZ_00001 CAJ CAF DOUB 17 M_CHZ_00001 CAF CAH SING 18 M_CHZ_00001 CAH CAL DOUB 19 M_CHZ_00001 CAL OAD SING 20 M_CHZ_00001 CAI HAI SING 21 M_CHZ_00001 CAE HAE SING 22 M_CHZ_00001 CAG HAG SING 23 M_CHZ_00001 OAC HOAC SING 24 M_CHZ_00001 CAJ HAJ SING 25 M_CHZ_00001 CAF HAF SING 26 M_CHZ_00001 CAH HAH SING 27 M_CHZ_00001 OAD HOAD SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CHZ_00001 SMILES 'c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2=O' M_CHZ_00001 SMILES_CANONICAL 'c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2=O' M_CHZ_00001 InChI ;InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H ; M_CHZ_00001 InChIKey QBPFLULOKWLNNW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CHZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CIA_00001 # _pdbx_chem_comp_model.id M_CIA_00001 _pdbx_chem_comp_model.comp_id CIA # _pdbx_chem_comp_model_reference.model_id M_CIA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IQUMAI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CIA_00001 experiment_temperature 293.0 M_CIA_00001 publication_doi 10.1021/jm0300577 M_CIA_00001 r_factor 2.59 M_CIA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CIA_00001 C3 C 0 3.889 11.365 7.354 1 M_CIA_00001 C2 C 0 2.840 11.069 6.503 2 M_CIA_00001 C1 C 0 1.973 10.032 6.755 3 M_CIA_00001 C6 C 0 2.147 9.288 7.926 4 M_CIA_00001 C7 C 0 1.471 8.180 8.526 5 M_CIA_00001 C8 C 0 2.064 7.950 9.718 6 M_CIA_00001 N9 N 0 3.104 8.831 9.927 7 M_CIA_00001 C5 C 0 3.193 9.651 8.821 8 M_CIA_00001 C4 C 0 4.088 10.668 8.535 9 M_CIA_00001 C13 C 0 1.581 6.993 10.750 10 M_CIA_00001 N12 N 0 0.849 5.886 10.081 11 M_CIA_00001 C17 C 0 0.671 4.775 10.811 12 M_CIA_00001 O20 O 0 0.981 4.700 12.005 13 M_CIA_00001 C16 C 0 0.104 3.577 10.118 14 M_CIA_00001 N15 N 0 -0.729 3.874 8.977 15 M_CIA_00001 C31 C 0 -0.506 4.931 8.202 16 M_CIA_00001 O32 O 0 -1.148 5.163 7.179 17 M_CIA_00001 C11 C 0 0.632 5.875 8.605 18 M_CIA_00001 C10 C 0 0.375 7.279 8.059 19 M_CIA_00001 C18 C 0 -1.718 2.880 8.578 20 M_CIA_00001 C22 C 0 0.706 7.748 11.752 21 M_CIA_00001 C27 C 0 -0.651 7.920 11.548 22 M_CIA_00001 C26 C 0 -1.420 8.731 12.394 23 M_CIA_00001 C25 C 0 -0.768 9.335 13.428 24 M_CIA_00001 O30 O 0 -1.284 10.166 14.412 25 M_CIA_00001 C29 C 0 -0.181 10.557 15.195 26 M_CIA_00001 O28 O 0 0.984 9.885 14.736 27 M_CIA_00001 C24 C 0 0.580 9.166 13.634 28 M_CIA_00001 C23 C 0 1.344 8.379 12.828 29 M_CIA_00001 H3 H 0 4.558 12.085 7.097 30 M_CIA_00001 H2 H 0 2.660 11.626 5.766 31 M_CIA_00001 H1 H 0 1.124 9.759 6.181 32 M_CIA_00001 HN9 H 0 3.653 8.879 10.640 33 M_CIA_00001 H4 H 0 4.816 10.833 9.113 34 M_CIA_00001 H13 H 0 2.322 6.622 11.247 35 M_CIA_00001 H161 H 0 -0.437 3.136 10.836 36 M_CIA_00001 H162 H 0 0.813 3.043 9.895 37 M_CIA_00001 H11 H 0 1.490 5.471 8.197 38 M_CIA_00001 H101 H 0 0.264 7.191 7.097 39 M_CIA_00001 H102 H 0 -0.530 7.634 8.380 40 M_CIA_00001 H181 H 0 -1.335 2.292 7.923 41 M_CIA_00001 H182 H 0 -2.483 3.322 8.202 42 M_CIA_00001 H183 H 0 -1.989 2.371 9.345 43 M_CIA_00001 H27 H 0 -1.058 7.440 10.762 44 M_CIA_00001 H26 H 0 -2.380 8.973 12.240 45 M_CIA_00001 H291 H 0 -0.343 10.335 16.126 46 M_CIA_00001 H292 H 0 -0.054 11.517 15.130 47 M_CIA_00001 H23 H 0 2.298 8.241 12.998 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CIA_00001 C3 C2 DOUB 1 M_CIA_00001 C3 C4 SING 2 M_CIA_00001 C3 H3 SING 3 M_CIA_00001 C2 C1 SING 4 M_CIA_00001 C2 H2 SING 5 M_CIA_00001 C1 C6 DOUB 6 M_CIA_00001 C1 H1 SING 7 M_CIA_00001 C6 C7 SING 8 M_CIA_00001 C6 C5 SING 9 M_CIA_00001 C7 C8 DOUB 10 M_CIA_00001 C7 C10 SING 11 M_CIA_00001 C8 N9 SING 12 M_CIA_00001 C8 C13 SING 13 M_CIA_00001 N9 C5 SING 14 M_CIA_00001 N9 HN9 SING 15 M_CIA_00001 C5 C4 DOUB 16 M_CIA_00001 C4 H4 SING 17 M_CIA_00001 C13 N12 SING 18 M_CIA_00001 C13 C22 SING 19 M_CIA_00001 C13 H13 SING 20 M_CIA_00001 N12 C17 SING 21 M_CIA_00001 N12 C11 SING 22 M_CIA_00001 C17 O20 DOUB 23 M_CIA_00001 C17 C16 SING 24 M_CIA_00001 C16 N15 SING 25 M_CIA_00001 C16 H161 SING 26 M_CIA_00001 C16 H162 SING 27 M_CIA_00001 N15 C31 SING 28 M_CIA_00001 N15 C18 SING 29 M_CIA_00001 C31 O32 DOUB 30 M_CIA_00001 C31 C11 SING 31 M_CIA_00001 C11 C10 SING 32 M_CIA_00001 C11 H11 SING 33 M_CIA_00001 C10 H101 SING 34 M_CIA_00001 C10 H102 SING 35 M_CIA_00001 C18 H181 SING 36 M_CIA_00001 C18 H182 SING 37 M_CIA_00001 C18 H183 SING 38 M_CIA_00001 C22 C27 DOUB 39 M_CIA_00001 C22 C23 SING 40 M_CIA_00001 C27 C26 SING 41 M_CIA_00001 C27 H27 SING 42 M_CIA_00001 C26 C25 DOUB 43 M_CIA_00001 C26 H26 SING 44 M_CIA_00001 C25 O30 SING 45 M_CIA_00001 C25 C24 SING 46 M_CIA_00001 O30 C29 SING 47 M_CIA_00001 C29 O28 SING 48 M_CIA_00001 C29 H291 SING 49 M_CIA_00001 C29 H292 SING 50 M_CIA_00001 O28 C24 SING 51 M_CIA_00001 C24 C23 DOUB 52 M_CIA_00001 C23 H23 SING 53 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CIA_00001 SMILES 'CN1CC(=O)N2C(C1=O)Cc3c4ccccc4[nH]c3C2c5ccc6c(c5)OCO6' M_CIA_00001 SMILES_CANONICAL 'CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6' M_CIA_00001 InChI ;InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 ; M_CIA_00001 InChIKey WOXKDUGGOYFFRN-IIBYNOLFSA-N # _pdbx_chem_comp_model_audit.model_id M_CIA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CIE_00001 # _pdbx_chem_comp_model.id M_CIE_00001 _pdbx_chem_comp_model.comp_id CIE # _pdbx_chem_comp_model_reference.model_id M_CIE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YOCVOC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CIE_00001 experiment_temperature 298.0 M_CIE_00001 publication_doi 10.1107/S1600536808017029 M_CIE_00001 r_factor 8.8 M_CIE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CIE_00001 C1 C 0 4.130 7.721 2.563 1 M_CIE_00001 C2 C 0 3.363 7.990 1.431 2 M_CIE_00001 C3 C 0 3.862 7.837 0.154 3 M_CIE_00001 C4 C 0 5.176 7.410 0.004 4 M_CIE_00001 C5 C 0 5.918 7.107 1.112 5 M_CIE_00001 C6 C 0 5.482 7.283 2.330 6 M_CIE_00001 C7 C 0 3.707 8.002 3.890 7 M_CIE_00001 O7 O 0 3.191 9.030 4.327 8 M_CIE_00001 O8 O 0 3.965 6.980 4.692 9 M_CIE_00001 C9 C 0 3.544 7.193 6.079 10 M_CIE_00001 C10 C 0 4.139 6.377 7.085 11 M_CIE_00001 S11 S 0 1.651 8.408 1.561 12 M_CIE_00001 OBA O 0 1.079 7.733 2.661 13 M_CIE_00001 OBB O 0 1.078 8.275 0.273 14 M_CIE_00001 N12 N 0 1.605 9.993 1.981 15 M_CIE_00001 C13 C 0 2.141 10.984 1.176 16 M_CIE_00001 O13 O 0 2.737 10.740 0.186 17 M_CIE_00001 N14 N 0 1.953 12.282 1.638 18 M_CIE_00001 "N1'" N 0 0.726 11.899 3.595 19 M_CIE_00001 "C2'" C 0 1.290 12.750 2.748 20 M_CIE_00001 "N3'" N 0 1.237 14.074 2.860 21 M_CIE_00001 "C4'" C 0 0.606 14.531 3.922 22 M_CIE_00001 "CL4'" CL 0 0.565 16.250 4.084 23 M_CIE_00001 "C5'" C 0 0.025 13.748 4.867 24 M_CIE_00001 "C6'" C 0 0.103 12.379 4.640 25 M_CIE_00001 "O7'" O 0 -0.507 11.543 5.539 26 M_CIE_00001 "C8'" C 0 -0.412 10.198 5.230 27 M_CIE_00001 H3 H 0 3.332 8.014 -0.590 28 M_CIE_00001 H4 H 0 5.548 7.332 -0.845 29 M_CIE_00001 H5 H 0 6.773 6.758 0.993 30 M_CIE_00001 H6 H 0 6.048 7.125 3.049 31 M_CIE_00001 H91 H 0 2.583 7.066 6.121 32 M_CIE_00001 H92 H 0 3.720 8.121 6.304 33 M_CIE_00001 H101 H 0 3.596 6.399 7.878 34 M_CIE_00001 H102 H 0 5.016 6.709 7.291 35 M_CIE_00001 H103 H 0 4.205 5.473 6.768 36 M_CIE_00001 H12 H 0 1.236 10.214 2.727 37 M_CIE_00001 H14 H 0 2.312 12.893 1.152 38 M_CIE_00001 "H5'" H 0 -0.396 14.104 5.616 39 M_CIE_00001 "H8'1" H 0 -0.867 9.682 5.899 40 M_CIE_00001 "H8'2" H 0 0.512 9.940 5.202 41 M_CIE_00001 "H8'3" H 0 -0.816 10.036 4.375 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CIE_00001 C1 C2 DOUB 1 M_CIE_00001 C1 C6 SING 2 M_CIE_00001 C1 C7 SING 3 M_CIE_00001 C2 C3 SING 4 M_CIE_00001 C2 S11 SING 5 M_CIE_00001 C3 C4 DOUB 6 M_CIE_00001 C3 H3 SING 7 M_CIE_00001 C4 C5 SING 8 M_CIE_00001 C4 H4 SING 9 M_CIE_00001 C5 C6 DOUB 10 M_CIE_00001 C5 H5 SING 11 M_CIE_00001 C6 H6 SING 12 M_CIE_00001 C7 O7 DOUB 13 M_CIE_00001 C7 O8 SING 14 M_CIE_00001 O8 C9 SING 15 M_CIE_00001 C9 C10 SING 16 M_CIE_00001 C9 H91 SING 17 M_CIE_00001 C9 H92 SING 18 M_CIE_00001 C10 H101 SING 19 M_CIE_00001 C10 H102 SING 20 M_CIE_00001 C10 H103 SING 21 M_CIE_00001 S11 OBA DOUB 22 M_CIE_00001 S11 OBB DOUB 23 M_CIE_00001 S11 N12 SING 24 M_CIE_00001 N12 C13 SING 25 M_CIE_00001 N12 H12 SING 26 M_CIE_00001 C13 O13 DOUB 27 M_CIE_00001 C13 N14 SING 28 M_CIE_00001 N14 "C2'" SING 29 M_CIE_00001 N14 H14 SING 30 M_CIE_00001 "N1'" "C2'" SING 31 M_CIE_00001 "N1'" "C6'" DOUB 32 M_CIE_00001 "C2'" "N3'" DOUB 33 M_CIE_00001 "N3'" "C4'" SING 34 M_CIE_00001 "C4'" "CL4'" SING 35 M_CIE_00001 "C4'" "C5'" DOUB 36 M_CIE_00001 "C5'" "C6'" SING 37 M_CIE_00001 "C5'" "H5'" SING 38 M_CIE_00001 "C6'" "O7'" SING 39 M_CIE_00001 "O7'" "C8'" SING 40 M_CIE_00001 "C8'" "H8'1" SING 41 M_CIE_00001 "C8'" "H8'2" SING 42 M_CIE_00001 "C8'" "H8'3" SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CIE_00001 SMILES 'CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC' M_CIE_00001 SMILES_CANONICAL 'CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC' M_CIE_00001 InChI ;InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22) ; M_CIE_00001 InChIKey NSWAMPCUPHPTTC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CIE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CIO_00001 # _pdbx_chem_comp_model.id M_CIO_00001 _pdbx_chem_comp_model.comp_id CIO # _pdbx_chem_comp_model_reference.model_id M_CIO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEQMAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CIO_00001 experiment_temperature 223.0 M_CIO_00001 publication_doi 10.1021/jm970090r M_CIO_00001 r_factor 5.6 M_CIO_00001 all_atoms_have_sites Y M_CIO_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CIO_00001 O25 O 0 1.532 6.241 0.319 1 M_CIO_00001 C23 C 0 1.624 7.310 0.991 2 M_CIO_00001 O24 O 0 0.721 8.177 1.033 3 M_CIO_00001 C4 C 0 2.883 7.574 1.788 4 M_CIO_00001 C5 C 0 4.038 6.620 1.500 5 M_CIO_00001 C6 C 0 5.262 6.977 2.356 6 M_CIO_00001 C3 C 0 3.309 9.023 1.586 7 M_CIO_00001 C2 C 0 4.531 9.378 2.413 8 M_CIO_00001 C1 C 0 5.727 8.442 2.142 9 M_CIO_00001 C21 C 0 6.114 8.595 0.720 10 M_CIO_00001 N22 N 0 6.357 8.710 -0.393 11 M_CIO_00001 C7 C 0 6.946 8.804 3.019 12 M_CIO_00001 C8 C 0 6.922 9.869 3.878 13 M_CIO_00001 C9 C 0 8.013 10.177 4.695 14 M_CIO_00001 C10 C 0 9.137 9.401 4.652 15 M_CIO_00001 O11 O 0 10.243 9.581 5.435 16 M_CIO_00001 C12 C 0 10.236 10.689 6.331 17 M_CIO_00001 C13 C 0 9.195 8.327 3.754 18 M_CIO_00001 C20 C 0 8.106 8.036 2.948 19 M_CIO_00001 O14 O 0 10.438 7.780 3.635 20 M_CIO_00001 C15 C 0 10.581 6.624 2.787 21 M_CIO_00001 C16 C 0 12.086 6.275 2.771 22 M_CIO_00001 C17 C 0 12.259 4.915 3.642 23 M_CIO_00001 C18 C 0 10.986 4.978 4.443 24 M_CIO_00001 C19 C 0 9.913 5.424 3.425 25 M_CIO_00001 H25 H 0 0.775 6.150 -0.060 26 M_CIO_00001 H4 H 0 2.649 7.468 2.745 27 M_CIO_00001 H51 H 0 4.275 6.671 0.551 28 M_CIO_00001 H52 H 0 3.759 5.700 1.695 29 M_CIO_00001 H61 H 0 5.998 6.371 2.131 30 M_CIO_00001 H62 H 0 5.042 6.845 3.302 31 M_CIO_00001 H31 H 0 2.569 9.616 1.835 32 M_CIO_00001 H32 H 0 3.508 9.173 0.638 33 M_CIO_00001 H21 H 0 4.796 10.299 2.213 34 M_CIO_00001 H22 H 0 4.298 9.331 3.363 35 M_CIO_00001 H8 H 0 6.153 10.407 3.920 36 M_CIO_00001 H9 H 0 7.974 10.916 5.273 37 M_CIO_00001 H121 H 0 11.070 10.711 6.826 38 M_CIO_00001 H122 H 0 9.495 10.601 6.950 39 M_CIO_00001 H123 H 0 10.140 11.512 5.826 40 M_CIO_00001 H20 H 0 8.151 7.315 2.348 41 M_CIO_00001 H15 H 0 10.244 6.791 1.905 42 M_CIO_00001 H161 H 0 12.610 7.004 3.167 43 M_CIO_00001 H162 H 0 12.394 6.134 1.851 44 M_CIO_00001 H171 H 0 13.053 4.947 4.215 45 M_CIO_00001 H172 H 0 12.293 4.119 3.073 46 M_CIO_00001 H181 H 0 10.705 4.067 4.333 47 M_CIO_00001 H182 H 0 10.953 5.219 5.372 48 M_CIO_00001 H191 H 0 9.077 5.674 3.872 49 M_CIO_00001 H192 H 0 9.729 4.722 2.766 50 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CIO_00001 O25 C23 SING 1 M_CIO_00001 O25 H25 SING 2 M_CIO_00001 C23 O24 DOUB 3 M_CIO_00001 C23 C4 SING 4 M_CIO_00001 C4 C5 SING 5 M_CIO_00001 C4 C3 SING 6 M_CIO_00001 C4 H4 SING 7 M_CIO_00001 C5 C6 SING 8 M_CIO_00001 C5 H51 SING 9 M_CIO_00001 C5 H52 SING 10 M_CIO_00001 C6 C1 SING 11 M_CIO_00001 C6 H61 SING 12 M_CIO_00001 C6 H62 SING 13 M_CIO_00001 C3 C2 SING 14 M_CIO_00001 C3 H31 SING 15 M_CIO_00001 C3 H32 SING 16 M_CIO_00001 C2 C1 SING 17 M_CIO_00001 C2 H21 SING 18 M_CIO_00001 C2 H22 SING 19 M_CIO_00001 C1 C21 SING 20 M_CIO_00001 C1 C7 SING 21 M_CIO_00001 C21 N22 TRIP 22 M_CIO_00001 C7 C8 DOUB 23 M_CIO_00001 C7 C20 SING 24 M_CIO_00001 C8 C9 SING 25 M_CIO_00001 C8 H8 SING 26 M_CIO_00001 C9 C10 DOUB 27 M_CIO_00001 C9 H9 SING 28 M_CIO_00001 C10 O11 SING 29 M_CIO_00001 C10 C13 SING 30 M_CIO_00001 O11 C12 SING 31 M_CIO_00001 C12 H121 SING 32 M_CIO_00001 C12 H122 SING 33 M_CIO_00001 C12 H123 SING 34 M_CIO_00001 C13 C20 DOUB 35 M_CIO_00001 C13 O14 SING 36 M_CIO_00001 C20 H20 SING 37 M_CIO_00001 O14 C15 SING 38 M_CIO_00001 C15 C16 SING 39 M_CIO_00001 C15 C19 SING 40 M_CIO_00001 C15 H15 SING 41 M_CIO_00001 C16 C17 SING 42 M_CIO_00001 C16 H161 SING 43 M_CIO_00001 C16 H162 SING 44 M_CIO_00001 C17 C18 SING 45 M_CIO_00001 C17 H171 SING 46 M_CIO_00001 C17 H172 SING 47 M_CIO_00001 C18 C19 SING 48 M_CIO_00001 C18 H181 SING 49 M_CIO_00001 C18 H182 SING 50 M_CIO_00001 C19 H191 SING 51 M_CIO_00001 C19 H192 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CIO_00001 SMILES 'COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N' M_CIO_00001 SMILES_CANONICAL 'COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N' M_CIO_00001 InChI ;InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20- ; M_CIO_00001 InChIKey CFBUZOUXXHZCFB-OYOVHJISSA-N # _pdbx_chem_comp_model_audit.model_id M_CIO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CIT_00001 # _pdbx_chem_comp_model.id M_CIT_00001 _pdbx_chem_comp_model.comp_id CIT # _pdbx_chem_comp_model_reference.model_id M_CIT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CITARC01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CIT_00001 experiment_temperature 90.0 M_CIT_00001 publication_doi 10.1021/jp204750v M_CIT_00001 r_factor 2.84 M_CIT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CIT_00001 C1 C 0 3.272 2.759 9.267 1 M_CIT_00001 O1 O 0 4.322 2.489 9.813 2 M_CIT_00001 O2 O 0 2.643 1.944 8.431 3 M_CIT_00001 C2 C 0 2.535 4.056 9.483 4 M_CIT_00001 C3 C 0 3.474 5.259 9.360 5 M_CIT_00001 O7 O 0 3.993 5.270 8.037 6 M_CIT_00001 C4 C 0 2.669 6.561 9.583 7 M_CIT_00001 C5 C 0 3.520 7.780 9.341 8 M_CIT_00001 O3 O 0 3.328 8.584 8.442 9 M_CIT_00001 O4 O 0 4.521 7.878 10.190 10 M_CIT_00001 C6 C 0 4.655 5.170 10.343 11 M_CIT_00001 O5 O 0 5.806 5.175 9.969 12 M_CIT_00001 O6 O 0 4.255 5.124 11.606 13 M_CIT_00001 HO2 H 0 2.961 1.189 8.547 14 M_CIT_00001 H21 H 0 2.163 4.005 10.331 15 M_CIT_00001 H22 H 0 1.858 4.138 8.808 16 M_CIT_00001 HO7 H 0 4.775 5.322 8.070 17 M_CIT_00001 H41 H 0 1.914 6.582 8.968 18 M_CIT_00001 H42 H 0 2.332 6.590 10.500 19 M_CIT_00001 HO4 H 0 5.031 8.554 10.021 20 M_CIT_00001 HO6 H 0 4.956 5.174 12.153 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CIT_00001 C1 O1 DOUB 1 M_CIT_00001 C1 O2 SING 2 M_CIT_00001 C1 C2 SING 3 M_CIT_00001 O2 HO2 SING 4 M_CIT_00001 C2 C3 SING 5 M_CIT_00001 C2 H21 SING 6 M_CIT_00001 C2 H22 SING 7 M_CIT_00001 C3 O7 SING 8 M_CIT_00001 C3 C4 SING 9 M_CIT_00001 C3 C6 SING 10 M_CIT_00001 O7 HO7 SING 11 M_CIT_00001 C4 C5 SING 12 M_CIT_00001 C4 H41 SING 13 M_CIT_00001 C4 H42 SING 14 M_CIT_00001 C5 O3 DOUB 15 M_CIT_00001 C5 O4 SING 16 M_CIT_00001 O4 HO4 SING 17 M_CIT_00001 C6 O5 DOUB 18 M_CIT_00001 C6 O6 SING 19 M_CIT_00001 O6 HO6 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CIT_00001 SMILES 'C(C(=O)O)C(CC(=O)O)(C(=O)O)O' M_CIT_00001 SMILES_CANONICAL 'C(C(=O)O)C(CC(=O)O)(C(=O)O)O' M_CIT_00001 InChI ;InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) ; M_CIT_00001 InChIKey KRKNYBCHXYNGOX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CIT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CIY_00001 # _pdbx_chem_comp_model.id M_CIY_00001 _pdbx_chem_comp_model.comp_id CIY # _pdbx_chem_comp_model_reference.model_id M_CIY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SIPKEH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CIY_00001 experiment_temperature 295.0 M_CIY_00001 publication_doi None M_CIY_00001 r_factor 3.78 M_CIY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CIY_00001 C1 C 0 -4.070 0.074 10.541 1 M_CIY_00001 C2 C 0 -3.522 0.436 11.775 2 M_CIY_00001 C3 C 0 -4.193 0.170 12.943 3 M_CIY_00001 O3 O 0 -3.748 0.462 14.203 4 M_CIY_00001 C4 C 0 -5.447 -0.452 12.908 5 M_CIY_00001 O4 O 0 -6.137 -0.746 14.028 6 M_CIY_00001 C5 C 0 -5.996 -0.803 11.690 7 M_CIY_00001 C6 C 0 -5.310 -0.552 10.513 8 M_CIY_00001 C7 C 0 -3.384 0.337 9.282 9 M_CIY_00001 C8 C 0 -2.201 0.899 9.080 10 M_CIY_00001 C9 C 0 -1.700 1.097 7.737 11 M_CIY_00001 O9 O 0 -0.675 1.641 7.416 12 M_CIY_00001 C3M C 0 -2.461 1.057 14.321 13 M_CIY_00001 H2 H 0 -2.668 0.765 11.872 14 M_CIY_00001 HO4 H 0 -5.794 -0.468 14.634 15 M_CIY_00001 H5 H 0 -6.910 -1.272 11.662 16 M_CIY_00001 H6 H 0 -5.683 -0.864 9.715 17 M_CIY_00001 H7 H 0 -3.950 0.174 8.527 18 M_CIY_00001 H8 H 0 -1.611 1.216 9.758 19 M_CIY_00001 H9 H 0 -2.285 0.650 7.049 20 M_CIY_00001 H3M H 0 -2.193 1.141 15.276 21 M_CIY_00001 H3MA H 0 -1.725 0.507 13.874 22 M_CIY_00001 H3MB H 0 -2.436 1.910 13.891 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CIY_00001 C6 C1 DOUB 1 M_CIY_00001 C2 C1 SING 2 M_CIY_00001 C1 C7 SING 3 M_CIY_00001 C3 C2 DOUB 4 M_CIY_00001 C2 H2 SING 5 M_CIY_00001 C4 C3 SING 6 M_CIY_00001 O3 C3 SING 7 M_CIY_00001 O3 C3M SING 8 M_CIY_00001 O4 C4 SING 9 M_CIY_00001 C4 C5 DOUB 10 M_CIY_00001 O4 HO4 SING 11 M_CIY_00001 C5 C6 SING 12 M_CIY_00001 C5 H5 SING 13 M_CIY_00001 C6 H6 SING 14 M_CIY_00001 C7 C8 DOUB 15 M_CIY_00001 C7 H7 SING 16 M_CIY_00001 C8 C9 SING 17 M_CIY_00001 C8 H8 SING 18 M_CIY_00001 C9 O9 DOUB 19 M_CIY_00001 C9 H9 SING 20 M_CIY_00001 C3M H3M SING 21 M_CIY_00001 C3M H3MA SING 22 M_CIY_00001 C3M H3MB SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CIY_00001 SMILES 'COc1cc(ccc1O)C=CC=O' M_CIY_00001 SMILES_CANONICAL 'COc1cc(ccc1O)/C=C/C=O' M_CIY_00001 InChI 'InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+' M_CIY_00001 InChIKey DKZBBWMURDFHNE-NSCUHMNNSA-N # _pdbx_chem_comp_model_audit.model_id M_CIY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CL6_00001 # _pdbx_chem_comp_model.id M_CL6_00001 _pdbx_chem_comp_model.comp_id CL6 # _pdbx_chem_comp_model_reference.model_id M_CL6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PUVRIH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CL6_00001 experiment_temperature 295.0 M_CL6_00001 publication_doi 10.1107/S0108270198006386 M_CL6_00001 r_factor 3.7 M_CL6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CL6_00001 CLAY CL 0 -0.746 -0.520 5.264 1 M_CL6_00001 CAX C 0 0.727 -0.334 4.351 2 M_CL6_00001 CAV C 0 0.645 -0.624 3.003 3 M_CL6_00001 CAT C 0 1.754 -0.486 2.202 4 M_CL6_00001 CAS C 0 2.940 -0.062 2.747 5 M_CL6_00001 CAU C 0 3.019 0.224 4.102 6 M_CL6_00001 CAW C 0 1.918 0.105 4.941 7 M_CL6_00001 CAR C 0 2.025 0.461 6.448 8 M_CL6_00001 CAC C 0 3.499 0.714 6.861 9 M_CL6_00001 CAE C 0 4.060 1.972 6.706 10 M_CL6_00001 CAF C 0 5.360 2.225 7.080 11 M_CL6_00001 CAD C 0 6.141 1.236 7.611 12 M_CL6_00001 CAB C 0 5.618 -0.022 7.759 13 M_CL6_00001 CAA C 0 4.305 -0.280 7.386 14 M_CL6_00001 NAO N 0 1.508 -0.721 7.208 15 M_CL6_00001 CAM C 0 1.726 -2.014 6.865 16 M_CL6_00001 NAN N 0 1.232 -2.859 7.744 17 M_CL6_00001 CAQ C 0 0.656 -2.055 8.695 18 M_CL6_00001 CAP C 0 0.816 -0.754 8.392 19 M_CL6_00001 CAL C 0 1.227 1.734 6.786 20 M_CL6_00001 CAK C 0 0.529 2.453 5.838 21 M_CL6_00001 CAI C 0 -0.083 3.649 6.149 22 M_CL6_00001 CAG C 0 -0.020 4.168 7.412 23 M_CL6_00001 CAH C 0 0.685 3.469 8.373 24 M_CL6_00001 CAJ C 0 1.310 2.285 8.064 25 M_CL6_00001 HAV H 0 -0.135 -0.917 2.668 26 M_CL6_00001 HAT H 0 1.661 -0.707 1.357 27 M_CL6_00001 HAS H 0 3.698 -0.018 2.248 28 M_CL6_00001 HAU H 0 3.821 0.495 4.533 29 M_CL6_00001 HAE H 0 3.580 2.669 6.351 30 M_CL6_00001 HAF H 0 5.670 3.111 7.014 31 M_CL6_00001 HAD H 0 7.026 1.412 7.868 32 M_CL6_00001 HAB H 0 6.112 -0.750 8.166 33 M_CL6_00001 HAA H 0 3.930 -1.119 7.553 34 M_CL6_00001 HAM H 0 2.181 -2.242 6.034 35 M_CL6_00001 HAQ H 0 0.178 -2.372 9.401 36 M_CL6_00001 HAP H 0 0.531 0.018 8.805 37 M_CL6_00001 HAK H 0 0.488 2.153 5.027 38 M_CL6_00001 HAI H 0 -0.526 4.068 5.500 39 M_CL6_00001 HAG H 0 -0.451 5.068 7.619 40 M_CL6_00001 HAH H 0 0.787 3.801 9.209 41 M_CL6_00001 HAJ H 0 1.827 1.856 8.726 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CL6_00001 CLAY CAX SING 1 M_CL6_00001 CAX CAV SING 2 M_CL6_00001 CAX CAW DOUB 3 M_CL6_00001 CAV CAT DOUB 4 M_CL6_00001 CAV HAV SING 5 M_CL6_00001 CAT CAS SING 6 M_CL6_00001 CAT HAT SING 7 M_CL6_00001 CAS CAU DOUB 8 M_CL6_00001 CAS HAS SING 9 M_CL6_00001 CAU CAW SING 10 M_CL6_00001 CAU HAU SING 11 M_CL6_00001 CAW CAR SING 12 M_CL6_00001 CAR CAL SING 13 M_CL6_00001 CAR CAC SING 14 M_CL6_00001 CAR NAO SING 15 M_CL6_00001 CAC CAA DOUB 16 M_CL6_00001 CAC CAE SING 17 M_CL6_00001 CAE CAF DOUB 18 M_CL6_00001 CAE HAE SING 19 M_CL6_00001 CAF CAD SING 20 M_CL6_00001 CAF HAF SING 21 M_CL6_00001 CAD CAB DOUB 22 M_CL6_00001 CAD HAD SING 23 M_CL6_00001 CAB CAA SING 24 M_CL6_00001 CAB HAB SING 25 M_CL6_00001 CAA HAA SING 26 M_CL6_00001 NAO CAP SING 27 M_CL6_00001 NAO CAM SING 28 M_CL6_00001 CAM NAN DOUB 29 M_CL6_00001 CAM HAM SING 30 M_CL6_00001 NAN CAQ SING 31 M_CL6_00001 CAQ CAP DOUB 32 M_CL6_00001 CAQ HAQ SING 33 M_CL6_00001 CAP HAP SING 34 M_CL6_00001 CAL CAK SING 35 M_CL6_00001 CAL CAJ DOUB 36 M_CL6_00001 CAK CAI DOUB 37 M_CL6_00001 CAK HAK SING 38 M_CL6_00001 CAI CAG SING 39 M_CL6_00001 CAI HAI SING 40 M_CL6_00001 CAG CAH DOUB 41 M_CL6_00001 CAG HAG SING 42 M_CL6_00001 CAH CAJ SING 43 M_CL6_00001 CAH HAH SING 44 M_CL6_00001 CAJ HAJ SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CL6_00001 SMILES 'c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4' M_CL6_00001 SMILES_CANONICAL 'c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4' M_CL6_00001 InChI ;InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H ; M_CL6_00001 InChIKey VNFPBHJOKIVQEB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CL6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CL9_00001 # _pdbx_chem_comp_model.id M_CL9_00001 _pdbx_chem_comp_model.comp_id CL9 # _pdbx_chem_comp_model_reference.model_id M_CL9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IFOSAY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CL9_00001 experiment_temperature 100.0 M_CL9_00001 publication_doi '10.1016/S0022-2860(97)00312-8' M_CL9_00001 r_factor 5.0 M_CL9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CL9_00001 C2 C 0 5.662 -0.390 5.019 1 M_CL9_00001 C4 C 0 5.435 -1.323 6.987 2 M_CL9_00001 C5 C 0 5.668 -0.107 7.621 3 M_CL9_00001 C6 C 0 5.945 1.010 6.807 4 M_CL9_00001 C8 C 0 5.354 -1.504 9.181 5 M_CL9_00001 CL CL 0 5.654 -0.514 3.276 6 M_CL9_00001 N3 N 0 5.417 -1.532 5.651 7 M_CL9_00001 N9 N 0 5.223 -2.223 8.017 8 M_CL9_00001 N7 N 0 5.606 -0.238 9.004 9 M_CL9_00001 N6 N 0 6.236 2.223 7.283 10 M_CL9_00001 N1 N 0 5.920 0.836 5.461 11 M_CL9_00001 "C1'" C 0 5.097 -3.676 8.019 12 M_CL9_00001 "C2'" C 0 4.170 -4.267 6.962 13 M_CL9_00001 "C3'" C 0 4.760 -5.664 6.803 14 M_CL9_00001 "O3'" O 0 4.310 -6.419 7.924 15 M_CL9_00001 "C4'" C 0 6.260 -5.385 6.895 16 M_CL9_00001 "O4'" O 0 6.387 -4.250 7.792 17 M_CL9_00001 "C5'" C 0 6.909 -5.067 5.566 18 M_CL9_00001 "O5'" O 0 8.299 -4.776 5.754 19 M_CL9_00001 H8 H 0 5.290 -1.936 10.017 20 M_CL9_00001 HN6 H 0 6.384 2.178 8.122 21 M_CL9_00001 HN6A H 0 6.451 2.855 6.826 22 M_CL9_00001 "H1'" H 0 4.818 -3.926 8.920 23 M_CL9_00001 "H2'" H 0 3.327 -4.342 7.270 24 M_CL9_00001 "H2'A" H 0 4.271 -3.691 6.119 25 M_CL9_00001 "H3'" H 0 4.496 -6.122 5.956 26 M_CL9_00001 "HO3'" H 0 4.646 -7.129 8.004 27 M_CL9_00001 "H4'" H 0 6.729 -6.019 7.234 28 M_CL9_00001 "H5'" H 0 6.796 -5.761 5.058 29 M_CL9_00001 "H5'A" H 0 6.466 -4.257 5.013 30 M_CL9_00001 "HO5'" H 0 8.669 -5.254 5.421 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CL9_00001 C2 CL SING 1 M_CL9_00001 C2 N3 DOUB 2 M_CL9_00001 C2 N1 SING 3 M_CL9_00001 C4 C5 DOUB 4 M_CL9_00001 C4 N3 SING 5 M_CL9_00001 C4 N9 SING 6 M_CL9_00001 C5 C6 SING 7 M_CL9_00001 C5 N7 SING 8 M_CL9_00001 C6 N6 SING 9 M_CL9_00001 C6 N1 DOUB 10 M_CL9_00001 C8 N9 SING 11 M_CL9_00001 C8 N7 DOUB 12 M_CL9_00001 N9 "C1'" SING 13 M_CL9_00001 "C1'" "C2'" SING 14 M_CL9_00001 "C1'" "O4'" SING 15 M_CL9_00001 "C2'" "C3'" SING 16 M_CL9_00001 "C3'" "O3'" SING 17 M_CL9_00001 "C3'" "C4'" SING 18 M_CL9_00001 "C4'" "O4'" SING 19 M_CL9_00001 "C4'" "C5'" SING 20 M_CL9_00001 "C5'" "O5'" SING 21 M_CL9_00001 C8 H8 SING 22 M_CL9_00001 N6 HN6 SING 23 M_CL9_00001 N6 HN6A SING 24 M_CL9_00001 "C1'" "H1'" SING 25 M_CL9_00001 "C2'" "H2'" SING 26 M_CL9_00001 "C2'" "H2'A" SING 27 M_CL9_00001 "C3'" "H3'" SING 28 M_CL9_00001 "O3'" "HO3'" SING 29 M_CL9_00001 "C4'" "H4'" SING 30 M_CL9_00001 "C5'" "H5'" SING 31 M_CL9_00001 "C5'" "H5'A" SING 32 M_CL9_00001 "O5'" "HO5'" SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CL9_00001 SMILES 'c1nc2c(nc(nc2n1C3CC(C(O3)CO)O)Cl)N' M_CL9_00001 SMILES_CANONICAL 'c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)N' M_CL9_00001 InChI ;InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 ; M_CL9_00001 InChIKey PTOAARAWEBMLNO-KVQBGUIXSA-N # _pdbx_chem_comp_model_audit.model_id M_CL9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CLE_00001 # _pdbx_chem_comp_model.id M_CLE_00001 _pdbx_chem_comp_model.comp_id CLE # _pdbx_chem_comp_model_reference.model_id M_CLE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RONHIL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CLE_00001 experiment_temperature 295.0 M_CLE_00001 publication_doi 10.1039/a607971g M_CLE_00001 r_factor 6.59 M_CLE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CLE_00001 N N 0 1.190 4.590 13.444 1 M_CLE_00001 CA C 0 1.018 3.740 12.259 2 M_CLE_00001 CB C 0 1.862 4.289 11.123 3 M_CLE_00001 CG C 0 1.786 3.537 9.807 4 M_CLE_00001 CD1 C 0 0.600 3.324 9.210 5 M_CLE_00001 CD2 C 0 2.817 4.196 8.840 6 M_CLE_00001 C C 0 1.373 2.301 12.601 7 M_CLE_00001 O O 0 2.551 1.960 12.770 8 M_CLE_00001 N2 N 0 0.362 1.475 12.781 9 M_CLE_00001 H2 H 0 2.091 4.673 13.831 10 M_CLE_00001 H H 0 0.867 4.065 14.207 11 M_CLE_00001 HA H 0 0.076 3.771 11.990 12 M_CLE_00001 HB2 H 0 2.789 4.302 11.410 13 M_CLE_00001 HB3 H 0 1.596 5.208 10.963 14 M_CLE_00001 HG H 0 2.144 2.645 9.999 15 M_CLE_00001 HD11 H 0 0.033 2.817 9.795 16 M_CLE_00001 HD12 H 0 0.185 4.167 9.012 17 M_CLE_00001 HD13 H 0 0.736 2.838 8.393 18 M_CLE_00001 HD21 H 0 3.647 4.331 9.302 19 M_CLE_00001 HD22 H 0 2.477 5.041 8.536 20 M_CLE_00001 HD23 H 0 2.960 3.620 8.086 21 M_CLE_00001 HN21 H 0 0.581 0.759 13.034 22 M_CLE_00001 HN22 H 0 -0.496 1.817 12.655 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CLE_00001 N CA SING 1 M_CLE_00001 N H2 SING 2 M_CLE_00001 N H SING 3 M_CLE_00001 CA CB SING 4 M_CLE_00001 CA C SING 5 M_CLE_00001 CA HA SING 6 M_CLE_00001 CB CG SING 7 M_CLE_00001 CB HB2 SING 8 M_CLE_00001 CB HB3 SING 9 M_CLE_00001 CG CD1 SING 10 M_CLE_00001 CG CD2 SING 11 M_CLE_00001 CG HG SING 12 M_CLE_00001 CD1 HD11 SING 13 M_CLE_00001 CD1 HD12 SING 14 M_CLE_00001 CD1 HD13 SING 15 M_CLE_00001 CD2 HD21 SING 16 M_CLE_00001 CD2 HD22 SING 17 M_CLE_00001 CD2 HD23 SING 18 M_CLE_00001 C O DOUB 19 M_CLE_00001 C N2 SING 20 M_CLE_00001 N2 HN21 SING 21 M_CLE_00001 N2 HN22 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CLE_00001 SMILES 'CC(C)CC(C(=O)N)N' M_CLE_00001 SMILES_CANONICAL 'CC(C)C[C@@H](C(=O)N)N' M_CLE_00001 InChI 'InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1' M_CLE_00001 InChIKey FORGMRSGVSYZQR-YFKPBYRVSA-N # _pdbx_chem_comp_model_audit.model_id M_CLE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CLQ_00001 # _pdbx_chem_comp_model.id M_CLQ_00001 _pdbx_chem_comp_model.comp_id CLQ # _pdbx_chem_comp_model_reference.model_id M_CLQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CDMQUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CLQ_00001 experiment_temperature 295.0 M_CLQ_00001 publication_doi None M_CLQ_00001 r_factor 9.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CLQ_00001 CL CL 0 -5.151 3.563 -7.931 1 M_CLQ_00001 N1 N 0 -8.495 0.285 -9.770 2 M_CLQ_00001 C1 C 0 -9.300 -0.728 -9.569 3 M_CLQ_00001 C2 C 0 -9.566 -1.358 -8.377 4 M_CLQ_00001 C3 C 0 -8.921 -0.984 -7.224 5 M_CLQ_00001 C4 C 0 -8.001 0.115 -7.382 6 M_CLQ_00001 C5 C 0 -7.254 0.600 -6.319 7 M_CLQ_00001 C6 C 0 -6.413 1.660 -6.523 8 M_CLQ_00001 C7 C 0 -6.254 2.211 -7.739 9 M_CLQ_00001 C8 C 0 -6.938 1.765 -8.818 10 M_CLQ_00001 C9 C 0 -7.827 0.684 -8.641 11 M_CLQ_00001 N2 N 0 -9.128 -1.552 -6.051 12 M_CLQ_00001 C10 C 0 -10.075 -2.651 -5.792 13 M_CLQ_00001 C11 C 0 -9.599 -3.510 -4.643 14 M_CLQ_00001 C12 C 0 -8.261 -4.205 -4.874 15 M_CLQ_00001 C13 C 0 -7.857 -5.155 -3.724 16 M_CLQ_00001 N3 N 0 -8.636 -6.399 -3.713 17 M_CLQ_00001 C14 C 0 -8.073 -7.461 -4.607 18 M_CLQ_00001 C15 C 0 -9.082 -8.527 -4.916 19 M_CLQ_00001 C16 C 0 -8.750 -6.903 -2.247 20 M_CLQ_00001 C17 C 0 -9.851 -6.190 -1.493 21 M_CLQ_00001 C18 C 0 -11.460 -2.102 -5.558 22 M_CLQ_00001 H11 H 0 -9.635 -0.957 -10.284 23 M_CLQ_00001 H21 H 0 -10.070 -2.014 -8.420 24 M_CLQ_00001 H51 H 0 -7.453 0.313 -5.449 25 M_CLQ_00001 H61 H 0 -6.143 1.934 -5.810 26 M_CLQ_00001 H81 H 0 -6.836 2.176 -9.540 27 M_CLQ_00001 HN21 H 0 -8.816 -1.320 -5.394 28 M_CLQ_00001 H101 H 0 -10.115 -3.114 -6.621 29 M_CLQ_00001 H111 H 0 -9.516 -2.752 -3.706 30 M_CLQ_00001 H112 H 0 -10.252 -4.352 -4.484 31 M_CLQ_00001 H121 H 0 -8.443 -4.852 -6.058 32 M_CLQ_00001 H122 H 0 -7.540 -3.449 -5.028 33 M_CLQ_00001 H131 H 0 -8.022 -4.637 -2.803 34 M_CLQ_00001 H132 H 0 -6.888 -5.367 -3.794 35 M_CLQ_00001 H141 H 0 -7.210 -7.943 -4.212 36 M_CLQ_00001 H142 H 0 -7.831 -7.162 -5.690 37 M_CLQ_00001 H151 H 0 -8.627 -9.283 -5.573 38 M_CLQ_00001 H152 H 0 -9.410 -9.004 -3.981 39 M_CLQ_00001 H153 H 0 -9.949 -8.076 -5.421 40 M_CLQ_00001 H161 H 0 -8.927 -7.887 -2.247 41 M_CLQ_00001 H162 H 0 -7.887 -6.726 -1.707 42 M_CLQ_00001 H171 H 0 -10.814 -6.367 -1.995 43 M_CLQ_00001 H172 H 0 -9.641 -5.110 -1.472 44 M_CLQ_00001 H173 H 0 -9.898 -6.574 -0.463 45 M_CLQ_00001 H181 H 0 -11.663 -1.674 -6.328 46 M_CLQ_00001 H182 H 0 -11.512 -1.781 -4.770 47 M_CLQ_00001 H183 H 0 -12.043 -2.873 -5.547 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CLQ_00001 CL C7 SING 1 M_CLQ_00001 N1 C1 DOUB 2 M_CLQ_00001 N1 C9 SING 3 M_CLQ_00001 C1 C2 SING 4 M_CLQ_00001 C1 H11 SING 5 M_CLQ_00001 C2 C3 DOUB 6 M_CLQ_00001 C2 H21 SING 7 M_CLQ_00001 C3 C4 SING 8 M_CLQ_00001 C3 N2 SING 9 M_CLQ_00001 C4 C5 DOUB 10 M_CLQ_00001 C4 C9 SING 11 M_CLQ_00001 C5 C6 SING 12 M_CLQ_00001 C5 H51 SING 13 M_CLQ_00001 C6 C7 DOUB 14 M_CLQ_00001 C6 H61 SING 15 M_CLQ_00001 C7 C8 SING 16 M_CLQ_00001 C8 C9 DOUB 17 M_CLQ_00001 C8 H81 SING 18 M_CLQ_00001 N2 C10 SING 19 M_CLQ_00001 N2 HN21 SING 20 M_CLQ_00001 C10 C11 SING 21 M_CLQ_00001 C10 C18 SING 22 M_CLQ_00001 C10 H101 SING 23 M_CLQ_00001 C11 C12 SING 24 M_CLQ_00001 C11 H111 SING 25 M_CLQ_00001 C11 H112 SING 26 M_CLQ_00001 C12 C13 SING 27 M_CLQ_00001 C12 H121 SING 28 M_CLQ_00001 C12 H122 SING 29 M_CLQ_00001 C13 N3 SING 30 M_CLQ_00001 C13 H131 SING 31 M_CLQ_00001 C13 H132 SING 32 M_CLQ_00001 N3 C14 SING 33 M_CLQ_00001 N3 C16 SING 34 M_CLQ_00001 C14 C15 SING 35 M_CLQ_00001 C14 H141 SING 36 M_CLQ_00001 C14 H142 SING 37 M_CLQ_00001 C15 H151 SING 38 M_CLQ_00001 C15 H152 SING 39 M_CLQ_00001 C15 H153 SING 40 M_CLQ_00001 C16 C17 SING 41 M_CLQ_00001 C16 H161 SING 42 M_CLQ_00001 C16 H162 SING 43 M_CLQ_00001 C17 H171 SING 44 M_CLQ_00001 C17 H172 SING 45 M_CLQ_00001 C17 H173 SING 46 M_CLQ_00001 C18 H181 SING 47 M_CLQ_00001 C18 H182 SING 48 M_CLQ_00001 C18 H183 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CLQ_00001 SMILES 'CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl' M_CLQ_00001 SMILES_CANONICAL 'CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl' M_CLQ_00001 InChI ;InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1 ; M_CLQ_00001 InChIKey WHTVZRBIWZFKQO-CQSZACIVSA-N # _pdbx_chem_comp_model_audit.model_id M_CLQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CLR_00001 # _pdbx_chem_comp_model.id M_CLR_00001 _pdbx_chem_comp_model.comp_id CLR # _pdbx_chem_comp_model_reference.model_id M_CLR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YARXEW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CLR_00001 experiment_temperature 123.0 M_CLR_00001 publication_doi 10.1021/cg200971f M_CLR_00001 r_factor 3.91 M_CLR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CLR_00001 C1 C 0 10.784 2.648 10.936 1 M_CLR_00001 C2 C 0 11.640 2.678 12.199 2 M_CLR_00001 C3 C 0 12.099 4.081 12.484 3 M_CLR_00001 C4 C 0 10.911 5.015 12.598 4 M_CLR_00001 C5 C 0 9.963 4.931 11.418 5 M_CLR_00001 C6 C 0 9.540 6.015 10.797 6 M_CLR_00001 C7 C 0 8.572 6.034 9.656 7 M_CLR_00001 C8 C 0 7.849 4.712 9.459 8 M_CLR_00001 C9 C 0 8.844 3.555 9.625 9 M_CLR_00001 C10 C 0 9.521 3.529 11.012 10 M_CLR_00001 C11 C 0 8.200 2.214 9.244 11 M_CLR_00001 C12 C 0 7.462 2.211 7.904 12 M_CLR_00001 C13 C 0 6.417 3.334 7.828 13 M_CLR_00001 C14 C 0 7.194 4.630 8.100 14 M_CLR_00001 C15 C 0 6.232 5.730 7.673 15 M_CLR_00001 C16 C 0 5.460 5.118 6.483 16 M_CLR_00001 C17 C 0 5.840 3.621 6.422 17 M_CLR_00001 C18 C 0 5.283 3.119 8.826 18 M_CLR_00001 C19 C 0 8.565 2.987 12.083 19 M_CLR_00001 C20 C 0 4.680 2.766 5.885 20 M_CLR_00001 C21 C 0 4.999 1.270 5.912 21 M_CLR_00001 C22 C 0 4.307 3.223 4.471 22 M_CLR_00001 C23 C 0 3.149 2.469 3.836 23 M_CLR_00001 C24 C 0 2.732 3.035 2.492 24 M_CLR_00001 C25 C 0 1.543 2.334 1.862 25 M_CLR_00001 C26 C 0 1.122 3.017 0.572 26 M_CLR_00001 C27 C 0 1.815 0.869 1.607 27 M_CLR_00001 O1 O 0 12.833 4.154 13.712 28 M_CLR_00001 H11 H 0 11.336 2.949 10.171 29 M_CLR_00001 H12 H 0 10.510 1.714 10.759 30 M_CLR_00001 H21 H 0 12.427 2.088 12.082 31 M_CLR_00001 H22 H 0 11.112 2.339 12.965 32 M_CLR_00001 H3 H 0 12.686 4.390 11.736 33 M_CLR_00001 H41 H 0 11.241 5.945 12.679 34 M_CLR_00001 H42 H 0 10.412 4.799 13.426 35 M_CLR_00001 H6 H 0 9.876 6.851 11.099 36 M_CLR_00001 H71 H 0 7.903 6.745 9.816 37 M_CLR_00001 H72 H 0 9.061 6.259 8.825 38 M_CLR_00001 H8 H 0 7.142 4.627 10.160 39 M_CLR_00001 H9 H 0 9.574 3.715 8.961 40 M_CLR_00001 H111 H 0 8.908 1.522 9.216 41 M_CLR_00001 H112 H 0 7.562 1.958 9.956 42 M_CLR_00001 H121 H 0 7.014 1.338 7.781 43 M_CLR_00001 H122 H 0 8.116 2.325 7.170 44 M_CLR_00001 H14 H 0 7.941 4.646 7.434 45 M_CLR_00001 H151 H 0 6.726 6.542 7.394 46 M_CLR_00001 H152 H 0 5.615 5.966 8.411 47 M_CLR_00001 H161 H 0 5.712 5.572 5.641 48 M_CLR_00001 H162 H 0 4.485 5.220 6.617 49 M_CLR_00001 H17 H 0 6.594 3.535 5.772 50 M_CLR_00001 H181 H 0 4.649 3.863 8.764 51 M_CLR_00001 H182 H 0 5.651 3.076 9.734 52 M_CLR_00001 H183 H 0 4.821 2.280 8.619 53 M_CLR_00001 H191 H 0 7.683 3.400 11.972 54 M_CLR_00001 H192 H 0 8.485 2.015 11.988 55 M_CLR_00001 H193 H 0 8.917 3.201 12.972 56 M_CLR_00001 H20 H 0 3.887 2.920 6.474 57 M_CLR_00001 H211 H 0 5.820 1.103 5.404 58 M_CLR_00001 H212 H 0 5.123 0.979 6.839 59 M_CLR_00001 H213 H 0 4.259 0.772 5.507 60 M_CLR_00001 H221 H 0 4.077 4.185 4.503 61 M_CLR_00001 H222 H 0 5.103 3.125 3.889 62 M_CLR_00001 H231 H 0 3.409 1.521 3.718 63 M_CLR_00001 H232 H 0 2.373 2.495 4.451 64 M_CLR_00001 H241 H 0 2.511 3.993 2.606 65 M_CLR_00001 H242 H 0 3.500 2.976 1.871 66 M_CLR_00001 H25 H 0 0.778 2.395 2.503 67 M_CLR_00001 H261 H 0 1.855 2.974 -0.075 68 M_CLR_00001 H262 H 0 0.902 3.954 0.756 69 M_CLR_00001 H263 H 0 0.333 2.563 0.204 70 M_CLR_00001 H271 H 0 2.599 0.778 1.028 71 M_CLR_00001 H272 H 0 1.984 0.415 2.459 72 M_CLR_00001 H273 H 0 1.037 0.464 1.168 73 M_CLR_00001 H1 H 0 13.559 3.704 13.653 74 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CLR_00001 C1 C2 SING 1 M_CLR_00001 C1 C10 SING 2 M_CLR_00001 C1 H11 SING 3 M_CLR_00001 C1 H12 SING 4 M_CLR_00001 C2 C3 SING 5 M_CLR_00001 C2 H21 SING 6 M_CLR_00001 C2 H22 SING 7 M_CLR_00001 C3 C4 SING 8 M_CLR_00001 C3 O1 SING 9 M_CLR_00001 C3 H3 SING 10 M_CLR_00001 C4 C5 SING 11 M_CLR_00001 C4 H41 SING 12 M_CLR_00001 C4 H42 SING 13 M_CLR_00001 C5 C6 DOUB 14 M_CLR_00001 C5 C10 SING 15 M_CLR_00001 C6 C7 SING 16 M_CLR_00001 C6 H6 SING 17 M_CLR_00001 C7 C8 SING 18 M_CLR_00001 C7 H71 SING 19 M_CLR_00001 C7 H72 SING 20 M_CLR_00001 C8 C9 SING 21 M_CLR_00001 C8 C14 SING 22 M_CLR_00001 C8 H8 SING 23 M_CLR_00001 C9 C10 SING 24 M_CLR_00001 C9 C11 SING 25 M_CLR_00001 C9 H9 SING 26 M_CLR_00001 C10 C19 SING 27 M_CLR_00001 C11 C12 SING 28 M_CLR_00001 C11 H111 SING 29 M_CLR_00001 C11 H112 SING 30 M_CLR_00001 C12 C13 SING 31 M_CLR_00001 C12 H121 SING 32 M_CLR_00001 C12 H122 SING 33 M_CLR_00001 C13 C14 SING 34 M_CLR_00001 C13 C17 SING 35 M_CLR_00001 C13 C18 SING 36 M_CLR_00001 C14 C15 SING 37 M_CLR_00001 C14 H14 SING 38 M_CLR_00001 C15 C16 SING 39 M_CLR_00001 C15 H151 SING 40 M_CLR_00001 C15 H152 SING 41 M_CLR_00001 C16 C17 SING 42 M_CLR_00001 C16 H161 SING 43 M_CLR_00001 C16 H162 SING 44 M_CLR_00001 C17 C20 SING 45 M_CLR_00001 C17 H17 SING 46 M_CLR_00001 C18 H181 SING 47 M_CLR_00001 C18 H182 SING 48 M_CLR_00001 C18 H183 SING 49 M_CLR_00001 C19 H191 SING 50 M_CLR_00001 C19 H192 SING 51 M_CLR_00001 C19 H193 SING 52 M_CLR_00001 C20 C21 SING 53 M_CLR_00001 C20 C22 SING 54 M_CLR_00001 C20 H20 SING 55 M_CLR_00001 C21 H211 SING 56 M_CLR_00001 C21 H212 SING 57 M_CLR_00001 C21 H213 SING 58 M_CLR_00001 C22 C23 SING 59 M_CLR_00001 C22 H221 SING 60 M_CLR_00001 C22 H222 SING 61 M_CLR_00001 C23 C24 SING 62 M_CLR_00001 C23 H231 SING 63 M_CLR_00001 C23 H232 SING 64 M_CLR_00001 C24 C25 SING 65 M_CLR_00001 C24 H241 SING 66 M_CLR_00001 C24 H242 SING 67 M_CLR_00001 C25 C26 SING 68 M_CLR_00001 C25 C27 SING 69 M_CLR_00001 C25 H25 SING 70 M_CLR_00001 C26 H261 SING 71 M_CLR_00001 C26 H262 SING 72 M_CLR_00001 C26 H263 SING 73 M_CLR_00001 C27 H271 SING 74 M_CLR_00001 C27 H272 SING 75 M_CLR_00001 C27 H273 SING 76 M_CLR_00001 O1 H1 SING 77 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CLR_00001 SMILES 'CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C' M_CLR_00001 SMILES_CANONICAL ;C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C ; M_CLR_00001 InChI ;InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 ; M_CLR_00001 InChIKey HVYWMOMLDIMFJA-DPAQBDIFSA-N # _pdbx_chem_comp_model_audit.model_id M_CLR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CLU_00001 # _pdbx_chem_comp_model.id M_CLU_00001 _pdbx_chem_comp_model.comp_id CLU # _pdbx_chem_comp_model_reference.model_id M_CLU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MUFBUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CLU_00001 experiment_temperature 296.0 M_CLU_00001 publication_doi None M_CLU_00001 r_factor 12.38 M_CLU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CLU_00001 CL1 CL 0 10.172 -1.059 6.806 1 M_CLU_00001 CAM C 0 11.598 2.684 7.092 2 M_CLU_00001 CAE C 0 10.417 3.399 6.942 3 M_CLU_00001 CAC C 0 9.215 2.741 6.803 4 M_CLU_00001 CAD C 0 9.159 1.371 6.736 5 M_CLU_00001 CAN C 0 11.575 1.274 7.089 6 M_CLU_00001 CAL C 0 10.323 0.665 6.887 7 M_CLU_00001 CL2 CL 0 13.108 3.469 7.244 8 M_CLU_00001 NAJ N 0 12.818 0.579 7.174 9 M_CLU_00001 CAK C 0 12.953 -0.344 8.097 10 M_CLU_00001 NAI N 0 14.047 -1.125 8.120 11 M_CLU_00001 CAG C 0 14.078 -1.890 9.363 12 M_CLU_00001 CAF C 0 12.631 -1.863 9.785 13 M_CLU_00001 NAH N 0 12.196 -0.579 9.204 14 M_CLU_00001 HAE H 0 10.458 4.327 6.951 15 M_CLU_00001 HAC H 0 8.433 3.238 6.725 16 M_CLU_00001 HAD H 0 8.348 0.933 6.609 17 M_CLU_00001 HNAI H 0 14.854 -1.095 7.598 18 M_CLU_00001 HAG1 H 0 14.648 -1.456 10.016 19 M_CLU_00001 HAG2 H 0 14.392 -2.797 9.217 20 M_CLU_00001 HAF1 H 0 12.541 -1.866 10.749 21 M_CLU_00001 HAF2 H 0 12.137 -2.612 9.415 22 M_CLU_00001 HNAH H 0 11.248 -0.466 8.891 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CLU_00001 CL1 CAL SING 1 M_CLU_00001 CAM CAN DOUB 2 M_CLU_00001 CAM CAE SING 3 M_CLU_00001 CAM CL2 SING 4 M_CLU_00001 CAE CAC DOUB 5 M_CLU_00001 CAE HAE SING 6 M_CLU_00001 CAC CAD SING 7 M_CLU_00001 CAC HAC SING 8 M_CLU_00001 CAD CAL DOUB 9 M_CLU_00001 CAD HAD SING 10 M_CLU_00001 CAN CAL SING 11 M_CLU_00001 CAN NAJ SING 12 M_CLU_00001 NAJ CAK DOUB 13 M_CLU_00001 CAK NAH SING 14 M_CLU_00001 CAK NAI SING 15 M_CLU_00001 NAI CAG SING 16 M_CLU_00001 NAI HNAI SING 17 M_CLU_00001 CAG CAF SING 18 M_CLU_00001 CAG HAG1 SING 19 M_CLU_00001 CAG HAG2 SING 20 M_CLU_00001 CAF NAH SING 21 M_CLU_00001 CAF HAF1 SING 22 M_CLU_00001 CAF HAF2 SING 23 M_CLU_00001 NAH HNAH SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CLU_00001 SMILES 'c1cc(c(c(c1)Cl)N=C2NCCN2)Cl' M_CLU_00001 SMILES_CANONICAL 'c1cc(c(c(c1)Cl)N=C2NCCN2)Cl' M_CLU_00001 InChI ;InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) ; M_CLU_00001 InChIKey GJSURZIOUXUGAL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CLU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CLW_00001 # _pdbx_chem_comp_model.id M_CLW_00001 _pdbx_chem_comp_model.comp_id CLW # _pdbx_chem_comp_model_reference.model_id M_CLW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIDLUB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CLW_00001 experiment_temperature 173.0 M_CLW_00001 publication_doi 10.1039/b703292g M_CLW_00001 r_factor 4.13 M_CLW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CLW_00001 C1 C 0 7.556 7.710 8.487 1 M_CLW_00001 C2 C 0 8.622 7.440 9.337 2 M_CLW_00001 C3 C 0 8.330 6.725 10.468 3 M_CLW_00001 C4 C 0 7.044 6.330 10.804 4 M_CLW_00001 C5 C 0 5.969 6.593 9.976 5 M_CLW_00001 C6 C 0 6.282 7.280 8.803 6 M_CLW_00001 CL1 CL 0 5.016 7.569 7.639 7 M_CLW_00001 O1 O 0 9.210 6.273 11.434 8 M_CLW_00001 C7 C 0 8.473 5.611 12.382 9 M_CLW_00001 N1 N 0 7.168 5.651 12.016 10 M_CLW_00001 O2 O 0 8.987 5.108 13.361 11 M_CLW_00001 H11 H 0 7.706 8.192 7.683 12 M_CLW_00001 H21 H 0 9.504 7.734 9.144 13 M_CLW_00001 H51 H 0 5.083 6.326 10.190 14 M_CLW_00001 HN11 H 0 6.502 5.302 12.473 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CLW_00001 C1 C2 DOUB 1 M_CLW_00001 C1 C6 SING 2 M_CLW_00001 C1 H11 SING 3 M_CLW_00001 C2 C3 SING 4 M_CLW_00001 C2 H21 SING 5 M_CLW_00001 C3 C4 DOUB 6 M_CLW_00001 C3 O1 SING 7 M_CLW_00001 C4 C5 SING 8 M_CLW_00001 C4 N1 SING 9 M_CLW_00001 C5 C6 DOUB 10 M_CLW_00001 C5 H51 SING 11 M_CLW_00001 C6 CL1 SING 12 M_CLW_00001 O1 C7 SING 13 M_CLW_00001 C7 N1 SING 14 M_CLW_00001 C7 O2 DOUB 15 M_CLW_00001 N1 HN11 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CLW_00001 SMILES 'c1cc2c(cc1Cl)[nH]c(=O)o2' M_CLW_00001 SMILES_CANONICAL 'c1cc2c(cc1Cl)[nH]c(=O)o2' M_CLW_00001 InChI 'InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)' M_CLW_00001 InChIKey TZFWDZFKRBELIQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CLW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CNL_00001 # _pdbx_chem_comp_model.id M_CNL_00001 _pdbx_chem_comp_model.comp_id CNL # _pdbx_chem_comp_model_reference.model_id M_CNL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MOFPAY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CNL_00001 experiment_temperature 265.0 M_CNL_00001 publication_doi 10.1071/CH01183 M_CNL_00001 r_factor 4.66 M_CNL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CNL_00001 C1 C 0 -0.427 2.679 7.445 1 M_CNL_00001 C2 C 0 -1.309 3.911 7.396 2 M_CNL_00001 C3 C 0 -2.147 3.904 6.127 3 M_CNL_00001 C4 C 0 -1.764 2.679 5.309 4 M_CNL_00001 C5 C 0 -2.147 1.454 6.127 5 M_CNL_00001 C6 C 0 -1.309 1.447 7.396 6 M_CNL_00001 C7 C 0 0.510 2.679 8.624 7 M_CNL_00001 C8 C 0 -0.256 2.679 5.026 8 M_CNL_00001 C9 C 0 0.202 3.911 4.273 9 M_CNL_00001 C10 C 0 0.202 1.447 4.273 10 M_CNL_00001 O O 0 0.433 2.679 6.295 11 M_CNL_00001 H21 H 0 -1.891 3.925 8.172 12 M_CNL_00001 H22 H 0 -0.757 4.708 7.418 13 M_CNL_00001 H31 H 0 -3.091 3.872 6.352 14 M_CNL_00001 H32 H 0 -1.982 4.711 5.615 15 M_CNL_00001 H4 H 0 -2.258 2.679 4.463 16 M_CNL_00001 H51 H 0 -1.982 0.647 5.615 17 M_CNL_00001 H52 H 0 -3.091 1.486 6.352 18 M_CNL_00001 H61 H 0 -0.757 0.650 7.418 19 M_CNL_00001 H62 H 0 -1.891 1.433 8.172 20 M_CNL_00001 H71 H 0 1.106 1.866 8.585 21 M_CNL_00001 H72 H 0 0.034 2.679 9.459 22 M_CNL_00001 H73 H 0 1.106 3.493 8.585 23 M_CNL_00001 H91 H 0 -0.015 4.697 4.781 24 M_CNL_00001 H92 H 0 1.152 3.871 4.138 25 M_CNL_00001 H93 H 0 -0.240 3.949 3.422 26 M_CNL_00001 H101 H 0 -0.240 1.409 3.422 27 M_CNL_00001 H102 H 0 1.152 1.487 4.138 28 M_CNL_00001 H103 H 0 -0.015 0.661 4.781 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CNL_00001 C1 C2 SING 1 M_CNL_00001 C1 C6 SING 2 M_CNL_00001 C1 C7 SING 3 M_CNL_00001 C1 O SING 4 M_CNL_00001 C2 C3 SING 5 M_CNL_00001 C2 H21 SING 6 M_CNL_00001 C2 H22 SING 7 M_CNL_00001 C3 C4 SING 8 M_CNL_00001 C3 H31 SING 9 M_CNL_00001 C3 H32 SING 10 M_CNL_00001 C4 C5 SING 11 M_CNL_00001 C4 C8 SING 12 M_CNL_00001 C4 H4 SING 13 M_CNL_00001 C5 C6 SING 14 M_CNL_00001 C5 H51 SING 15 M_CNL_00001 C5 H52 SING 16 M_CNL_00001 C6 H61 SING 17 M_CNL_00001 C6 H62 SING 18 M_CNL_00001 C7 H71 SING 19 M_CNL_00001 C7 H72 SING 20 M_CNL_00001 C7 H73 SING 21 M_CNL_00001 C8 C9 SING 22 M_CNL_00001 C8 C10 SING 23 M_CNL_00001 C8 O SING 24 M_CNL_00001 C9 H91 SING 25 M_CNL_00001 C9 H92 SING 26 M_CNL_00001 C9 H93 SING 27 M_CNL_00001 C10 H101 SING 28 M_CNL_00001 C10 H102 SING 29 M_CNL_00001 C10 H103 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CNL_00001 SMILES 'CC1(C2CCC(O1)(CC2)C)C' M_CNL_00001 SMILES_CANONICAL 'CC1(C2CCC(O1)(CC2)C)C' M_CNL_00001 InChI 'InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+' M_CNL_00001 InChIKey WEEGYLXZBRQIMU-WAAGHKOSSA-N # _pdbx_chem_comp_model_audit.model_id M_CNL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CNN_00001 # _pdbx_chem_comp_model.id M_CNN_00001 _pdbx_chem_comp_model.comp_id CNN # _pdbx_chem_comp_model_reference.model_id M_CNN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CENHAE02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CNN_00001 experiment_temperature 100.0 M_CNN_00001 publication_doi 10.1021/ja00022a028 M_CNN_00001 r_factor 2.08 M_CNN_00001 all_atoms_have_sites Y M_CNN_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CNN_00001 N1 N 0 -0.988 0.742 1.197 1 M_CNN_00001 C C 0 -1.432 -0.090 2.121 2 M_CNN_00001 N2 N 0 -1.900 -0.759 2.941 3 M_CNN_00001 HN11 H 0 -0.016 1.012 1.203 4 M_CNN_00001 HN12 H 0 -1.372 0.629 0.271 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CNN_00001 N1 C SING 1 M_CNN_00001 N1 HN11 SING 2 M_CNN_00001 N1 HN12 SING 3 M_CNN_00001 C N2 TRIP 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CNN_00001 SMILES 'C(#N)N' M_CNN_00001 SMILES_CANONICAL 'C(#N)N' M_CNN_00001 InChI InChI=1S/CH2N2/c2-1-3/h2H2 M_CNN_00001 InChIKey XZMCDFZZKTWFGF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CNN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CNV_00001 # _pdbx_chem_comp_model.id M_CNV_00001 _pdbx_chem_comp_model.comp_id CNV # _pdbx_chem_comp_model_reference.model_id M_CNV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TUNCEL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CNV_00001 experiment_temperature 150.0 M_CNV_00001 publication_doi 10.1039/b905131g M_CNV_00001 r_factor 2.2 M_CNV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CNV_00001 NAB N 0 15.549 9.872 16.510 1 M_CNV_00001 CAC C 0 15.112 8.934 16.072 2 M_CNV_00001 CAD C 0 14.575 7.718 15.538 3 M_CNV_00001 CAA C 0 14.660 7.546 14.187 4 M_CNV_00001 HAD H 0 15.085 6.989 16.040 5 M_CNV_00001 HAA1 H 0 14.215 6.659 13.925 6 M_CNV_00001 HAA2 H 0 14.182 8.328 13.708 7 M_CNV_00001 HAA3 H 0 15.644 7.530 13.907 8 M_CNV_00001 HXT H 0 13.620 7.532 15.733 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CNV_00001 NAB CAC TRIP 1 M_CNV_00001 CAC CAD SING 2 M_CNV_00001 CAD CAA SING 3 M_CNV_00001 CAD HXT SING 4 M_CNV_00001 CAD HAD SING 5 M_CNV_00001 CAA HAA1 SING 6 M_CNV_00001 CAA HAA2 SING 7 M_CNV_00001 CAA HAA3 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CNV_00001 SMILES CCC#N M_CNV_00001 SMILES_CANONICAL CCC#N M_CNV_00001 InChI InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 M_CNV_00001 InChIKey FVSKHRXBFJPNKK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CNV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CO1_00001 # _pdbx_chem_comp_model.id M_CO1_00001 _pdbx_chem_comp_model.comp_id CO1 # _pdbx_chem_comp_model_reference.model_id M_CO1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HIFKIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CO1_00001 experiment_temperature 173.0 M_CO1_00001 publication_doi 10.1021/jo981753v M_CO1_00001 r_factor 4.7 M_CO1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CO1_00001 O24 O 0 6.670 1.736 10.879 1 M_CO1_00001 C22 C 0 7.469 1.639 9.670 2 M_CO1_00001 C18 C 0 8.215 0.352 9.607 3 M_CO1_00001 C14 C 0 9.028 0.252 8.321 4 M_CO1_00001 C9 C 0 8.910 -0.776 7.506 5 M_CO1_00001 C4 C 0 9.637 -0.957 6.226 6 M_CO1_00001 C1 C 0 10.812 0.002 6.051 7 M_CO1_00001 C3 C 0 10.420 1.398 6.558 8 M_CO1_00001 C8 C 0 11.508 2.426 6.216 9 M_CO1_00001 C11 C 0 11.938 2.438 4.738 10 M_CO1_00001 C5 C 0 12.374 1.041 4.267 11 M_CO1_00001 C12 C 0 13.689 0.625 4.937 12 M_CO1_00001 C10 C 0 12.483 0.831 2.733 13 M_CO1_00001 C13 C 0 12.280 -0.704 2.574 14 M_CO1_00001 C6 C 0 11.557 -1.206 3.842 15 M_CO1_00001 C2 C 0 11.223 0.083 4.597 16 M_CO1_00001 C17 C 0 13.698 1.354 1.944 17 M_CO1_00001 C21 C 0 13.875 2.849 2.082 18 M_CO1_00001 C20 C 0 13.586 0.919 0.485 19 M_CO1_00001 C23 C 0 14.696 1.389 -0.451 20 M_CO1_00001 C25 C 0 14.606 0.773 -1.811 21 M_CO1_00001 O27 O 0 15.228 -0.542 -1.975 22 M_CO1_00001 C26 C 0 15.717 0.590 -2.738 23 M_CO1_00001 C28 C 0 15.450 0.471 -4.204 24 M_CO1_00001 C29 C 0 17.094 1.035 -2.383 25 M_CO1_00001 C7 C 0 9.971 1.422 8.035 26 M_CO1_00001 C16 C 0 11.171 1.295 8.996 27 M_CO1_00001 C15 C 0 9.228 2.734 8.319 28 M_CO1_00001 C19 C 0 8.434 2.787 9.628 29 M_CO1_00001 H24 H 0 5.823 1.354 10.642 30 M_CO1_00001 H22 H 0 6.808 1.777 8.986 31 M_CO1_00001 H181 H 0 7.632 -0.401 9.713 32 M_CO1_00001 H182 H 0 8.755 0.195 10.389 33 M_CO1_00001 H9 H 0 8.342 -1.539 7.635 34 M_CO1_00001 H41 H 0 9.918 -1.853 6.030 35 M_CO1_00001 H42 H 0 9.028 -0.856 5.490 36 M_CO1_00001 H1 H 0 11.597 -0.228 6.554 37 M_CO1_00001 H3 H 0 9.646 1.679 6.081 38 M_CO1_00001 H81 H 0 11.170 3.294 6.470 39 M_CO1_00001 H82 H 0 12.323 2.265 6.706 40 M_CO1_00001 H111 H 0 11.205 2.720 4.189 41 M_CO1_00001 H112 H 0 12.667 3.056 4.628 42 M_CO1_00001 H121 H 0 13.583 0.618 5.895 43 M_CO1_00001 H122 H 0 14.426 1.224 4.780 44 M_CO1_00001 H123 H 0 13.962 -0.238 4.628 45 M_CO1_00001 H10 H 0 11.724 1.257 2.331 46 M_CO1_00001 H131 H 0 11.826 -0.813 1.740 47 M_CO1_00001 H132 H 0 13.110 -1.181 2.517 48 M_CO1_00001 H61 H 0 12.251 -1.593 4.375 49 M_CO1_00001 H62 H 0 10.777 -1.766 3.750 50 M_CO1_00001 H2 H 0 10.467 0.488 4.155 51 M_CO1_00001 H17 H 0 14.413 0.823 2.297 52 M_CO1_00001 H211 H 0 13.071 3.294 1.791 53 M_CO1_00001 H212 H 0 14.453 3.153 1.385 54 M_CO1_00001 H213 H 0 14.160 3.218 2.922 55 M_CO1_00001 H201 H 0 12.739 1.192 0.118 56 M_CO1_00001 H202 H 0 13.527 -0.032 0.405 57 M_CO1_00001 H231 H 0 15.562 1.148 -0.118 58 M_CO1_00001 H232 H 0 14.570 2.340 -0.490 59 M_CO1_00001 H25 H 0 13.728 0.618 -2.162 60 M_CO1_00001 H281 H 0 16.012 -0.217 -4.561 61 M_CO1_00001 H282 H 0 14.516 0.325 -4.358 62 M_CO1_00001 H283 H 0 15.717 1.333 -4.527 63 M_CO1_00001 H291 H 0 17.415 1.875 -2.703 64 M_CO1_00001 H292 H 0 17.788 0.574 -2.855 65 M_CO1_00001 H293 H 0 17.207 1.116 -1.436 66 M_CO1_00001 H161 H 0 11.603 2.145 8.885 67 M_CO1_00001 H162 H 0 11.671 0.553 8.632 68 M_CO1_00001 H163 H 0 10.884 1.181 9.916 69 M_CO1_00001 H151 H 0 8.554 3.001 7.686 70 M_CO1_00001 H152 H 0 9.855 3.457 8.260 71 M_CO1_00001 H191 H 0 9.087 2.579 10.304 72 M_CO1_00001 H192 H 0 8.004 3.641 9.747 73 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CO1_00001 O24 C22 SING 1 M_CO1_00001 O24 H24 SING 2 M_CO1_00001 C22 C18 SING 3 M_CO1_00001 C22 C19 SING 4 M_CO1_00001 C22 H22 SING 5 M_CO1_00001 C18 C14 SING 6 M_CO1_00001 C18 H181 SING 7 M_CO1_00001 C18 H182 SING 8 M_CO1_00001 C14 C9 DOUB 9 M_CO1_00001 C14 C7 SING 10 M_CO1_00001 C9 C4 SING 11 M_CO1_00001 C9 H9 SING 12 M_CO1_00001 C4 C1 SING 13 M_CO1_00001 C4 H41 SING 14 M_CO1_00001 C4 H42 SING 15 M_CO1_00001 C1 C3 SING 16 M_CO1_00001 C1 C2 SING 17 M_CO1_00001 C1 H1 SING 18 M_CO1_00001 C3 C8 SING 19 M_CO1_00001 C3 C7 SING 20 M_CO1_00001 C3 H3 SING 21 M_CO1_00001 C8 C11 SING 22 M_CO1_00001 C8 H81 SING 23 M_CO1_00001 C8 H82 SING 24 M_CO1_00001 C11 C5 SING 25 M_CO1_00001 C11 H111 SING 26 M_CO1_00001 C11 H112 SING 27 M_CO1_00001 C5 C12 SING 28 M_CO1_00001 C5 C10 SING 29 M_CO1_00001 C5 C2 SING 30 M_CO1_00001 C12 H121 SING 31 M_CO1_00001 C12 H122 SING 32 M_CO1_00001 C12 H123 SING 33 M_CO1_00001 C10 C13 SING 34 M_CO1_00001 C10 C17 SING 35 M_CO1_00001 C10 H10 SING 36 M_CO1_00001 C13 C6 SING 37 M_CO1_00001 C13 H131 SING 38 M_CO1_00001 C13 H132 SING 39 M_CO1_00001 C6 C2 SING 40 M_CO1_00001 C6 H61 SING 41 M_CO1_00001 C6 H62 SING 42 M_CO1_00001 C2 H2 SING 43 M_CO1_00001 C17 C21 SING 44 M_CO1_00001 C17 C20 SING 45 M_CO1_00001 C17 H17 SING 46 M_CO1_00001 C21 H211 SING 47 M_CO1_00001 C21 H212 SING 48 M_CO1_00001 C21 H213 SING 49 M_CO1_00001 C20 C23 SING 50 M_CO1_00001 C20 H201 SING 51 M_CO1_00001 C20 H202 SING 52 M_CO1_00001 C23 C25 SING 53 M_CO1_00001 C23 H231 SING 54 M_CO1_00001 C23 H232 SING 55 M_CO1_00001 C25 O27 SING 56 M_CO1_00001 C25 C26 SING 57 M_CO1_00001 C25 H25 SING 58 M_CO1_00001 O27 C26 SING 59 M_CO1_00001 C26 C28 SING 60 M_CO1_00001 C26 C29 SING 61 M_CO1_00001 C28 H281 SING 62 M_CO1_00001 C28 H282 SING 63 M_CO1_00001 C28 H283 SING 64 M_CO1_00001 C29 H291 SING 65 M_CO1_00001 C29 H292 SING 66 M_CO1_00001 C29 H293 SING 67 M_CO1_00001 C7 C16 SING 68 M_CO1_00001 C7 C15 SING 69 M_CO1_00001 C16 H161 SING 70 M_CO1_00001 C16 H162 SING 71 M_CO1_00001 C16 H163 SING 72 M_CO1_00001 C15 C19 SING 73 M_CO1_00001 C15 H151 SING 74 M_CO1_00001 C15 H152 SING 75 M_CO1_00001 C19 H191 SING 76 M_CO1_00001 C19 H192 SING 77 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CO1_00001 SMILES 'CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C' M_CO1_00001 SMILES_CANONICAL ;C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C ; M_CO1_00001 InChI ;InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 ; M_CO1_00001 InChIKey OSENKJZWYQXHBN-XVYZBDJZSA-N # _pdbx_chem_comp_model_audit.model_id M_CO1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CO2_00001 # _pdbx_chem_comp_model.id M_CO2_00001 _pdbx_chem_comp_model.comp_id CO2 # _pdbx_chem_comp_model_reference.model_id M_CO2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QIRLEK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CO2_00001 experiment_temperature 100.0 M_CO2_00001 publication_doi 10.1039/C3CC46784H M_CO2_00001 r_factor 3.93 M_CO2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CO2_00001 C C 0 -0.001 16.691 3.927 1 M_CO2_00001 O1 O 0 -0.001 16.691 2.778 2 M_CO2_00001 O2 O 0 0.001 16.689 5.075 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CO2_00001 C O1 DOUB 1 M_CO2_00001 C O2 DOUB 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CO2_00001 SMILES 'C(=O)=O' M_CO2_00001 SMILES_CANONICAL 'C(=O)=O' M_CO2_00001 InChI InChI=1S/CO2/c2-1-3 M_CO2_00001 InChIKey CURLTUGMZLYLDI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CO2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CO3_00001 # _pdbx_chem_comp_model.id M_CO3_00001 _pdbx_chem_comp_model.comp_id CO3 # _pdbx_chem_comp_model_reference.model_id M_CO3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZIMMAJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CO3_00001 experiment_temperature 295.0 M_CO3_00001 publication_doi None M_CO3_00001 r_factor 2.2 M_CO3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CO3_00001 C C 0 0.000 6.109 10.703 1 M_CO3_00001 O1 O 0 -1.110 5.971 11.351 2 M_CO3_00001 O2 O -1 1.110 6.248 11.351 3 M_CO3_00001 O3 O -1 0.000 6.109 9.440 4 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CO3_00001 C O1 DOUB 1 M_CO3_00001 C O2 SING 2 M_CO3_00001 C O3 SING 3 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CO3_00001 SMILES 'C(=O)([O-])[O-]' M_CO3_00001 SMILES_CANONICAL 'C(=O)([O-])[O-]' M_CO3_00001 InChI 'InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2' M_CO3_00001 InChIKey BVKZGUZCCUSVTD-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_CO3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_COU_00001 # _pdbx_chem_comp_model.id M_COU_00001 _pdbx_chem_comp_model.comp_id COU # _pdbx_chem_comp_model_reference.model_id M_COU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code COUMAR11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_COU_00001 experiment_temperature 90.0 M_COU_00001 publication_doi 10.1021/jp046388s M_COU_00001 r_factor 2.43 M_COU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_COU_00001 C1 C 0 0.201 3.126 11.482 1 M_COU_00001 C2 C 0 1.416 2.509 11.988 2 M_COU_00001 C3 C 0 2.272 1.868 11.160 3 M_COU_00001 C4 C 0 1.980 1.775 9.753 4 M_COU_00001 C5 C 0 2.820 1.124 8.832 5 M_COU_00001 C6 C 0 2.474 1.083 7.488 6 M_COU_00001 C7 C 0 1.298 1.702 7.042 7 M_COU_00001 C8 C 0 0.454 2.351 7.936 8 M_COU_00001 C9 C 0 0.802 2.370 9.285 9 M_COU_00001 O1 O 0 -0.608 3.742 12.149 10 M_COU_00001 O2 O 0 -0.052 3.020 10.139 11 M_COU_00001 H2 H 0 1.579 2.621 13.050 12 M_COU_00001 H3 H 0 3.168 1.393 11.533 13 M_COU_00001 H5 H 0 3.729 0.665 9.191 14 M_COU_00001 H6 H 0 3.109 0.556 6.791 15 M_COU_00001 H7 H 0 1.015 1.632 6.002 16 M_COU_00001 H8 H 0 -0.449 2.814 7.565 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_COU_00001 C1 C2 SING 1 M_COU_00001 C1 O1 DOUB 2 M_COU_00001 C1 O2 SING 3 M_COU_00001 C2 C3 DOUB 4 M_COU_00001 C2 H2 SING 5 M_COU_00001 C3 C4 SING 6 M_COU_00001 C3 H3 SING 7 M_COU_00001 C4 C5 DOUB 8 M_COU_00001 C4 C9 SING 9 M_COU_00001 C5 C6 SING 10 M_COU_00001 C5 H5 SING 11 M_COU_00001 C6 C7 DOUB 12 M_COU_00001 C6 H6 SING 13 M_COU_00001 C7 C8 SING 14 M_COU_00001 C7 H7 SING 15 M_COU_00001 C8 C9 DOUB 16 M_COU_00001 C8 H8 SING 17 M_COU_00001 C9 O2 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_COU_00001 SMILES 'c1ccc2c(c1)ccc(=O)o2' M_COU_00001 SMILES_CANONICAL 'c1ccc2c(c1)ccc(=O)o2' M_COU_00001 InChI 'InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H' M_COU_00001 InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_COU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_COX_00001 # _pdbx_chem_comp_model.id M_COX_00001 _pdbx_chem_comp_model.comp_id COX # _pdbx_chem_comp_model_reference.model_id M_COX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FAXZIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_COX_00001 experiment_temperature 293.0 M_COX_00001 publication_doi 10.1107/S160053680501408X M_COX_00001 r_factor 5.54 M_COX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_COX_00001 S1 S 0 10.130 0.662 6.855 1 M_COX_00001 O1 O 0 10.914 -0.392 6.290 2 M_COX_00001 O2 O 0 8.900 0.329 7.489 3 M_COX_00001 N1 N 0 9.805 1.670 5.650 4 M_COX_00001 C1 C 0 11.133 1.507 8.039 5 M_COX_00001 C2 C 0 12.303 2.130 7.641 6 M_COX_00001 C3 C 0 13.102 2.747 8.581 7 M_COX_00001 C4 C 0 12.745 2.755 9.925 8 M_COX_00001 C5 C 0 11.566 2.131 10.299 9 M_COX_00001 C6 C 0 10.753 1.511 9.369 10 M_COX_00001 C7 C 0 13.626 3.372 10.943 11 M_COX_00001 C8 C 0 14.119 2.757 12.035 12 M_COX_00001 C9 C 0 14.009 1.379 12.580 13 M_COX_00001 O3 O 0 14.927 3.588 12.722 14 M_COX_00001 N2 N 0 14.961 4.828 12.064 15 M_COX_00001 C10 C 0 14.191 4.697 11.004 16 M_COX_00001 C11 C 0 14.027 5.876 10.127 17 M_COX_00001 C12 C 0 12.911 6.023 9.316 18 M_COX_00001 C13 C 0 12.754 7.168 8.557 19 M_COX_00001 C14 C 0 13.693 8.170 8.605 20 M_COX_00001 C15 C 0 14.799 8.029 9.404 21 M_COX_00001 C16 C 0 14.970 6.894 10.158 22 M_COX_00001 HN11 H 0 10.540 1.754 5.138 23 M_COX_00001 HN12 H 0 9.319 2.376 5.925 24 M_COX_00001 H2 H 0 12.549 2.134 6.745 25 M_COX_00001 H3 H 0 13.890 3.161 8.312 26 M_COX_00001 H5 H 0 11.316 2.128 11.194 27 M_COX_00001 H6 H 0 9.962 1.102 9.634 28 M_COX_00001 H91 H 0 13.776 0.773 11.873 29 M_COX_00001 H92 H 0 14.850 1.118 12.962 30 M_COX_00001 H93 H 0 13.329 1.356 13.257 31 M_COX_00001 H12 H 0 12.268 5.351 9.283 32 M_COX_00001 H13 H 0 12.007 7.261 8.010 33 M_COX_00001 H14 H 0 13.580 8.941 8.097 34 M_COX_00001 H15 H 0 15.437 8.705 9.434 35 M_COX_00001 H16 H 0 15.724 6.806 10.697 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_COX_00001 S1 O1 DOUB 1 M_COX_00001 S1 O2 DOUB 2 M_COX_00001 S1 N1 SING 3 M_COX_00001 S1 C1 SING 4 M_COX_00001 N1 HN11 SING 5 M_COX_00001 N1 HN12 SING 6 M_COX_00001 C1 C2 SING 7 M_COX_00001 C1 C6 DOUB 8 M_COX_00001 C2 C3 DOUB 9 M_COX_00001 C2 H2 SING 10 M_COX_00001 C3 C4 SING 11 M_COX_00001 C3 H3 SING 12 M_COX_00001 C4 C5 DOUB 13 M_COX_00001 C4 C7 SING 14 M_COX_00001 C5 C6 SING 15 M_COX_00001 C5 H5 SING 16 M_COX_00001 C6 H6 SING 17 M_COX_00001 C7 C8 DOUB 18 M_COX_00001 C7 C10 SING 19 M_COX_00001 C8 C9 SING 20 M_COX_00001 C8 O3 SING 21 M_COX_00001 C9 H91 SING 22 M_COX_00001 C9 H92 SING 23 M_COX_00001 C9 H93 SING 24 M_COX_00001 O3 N2 SING 25 M_COX_00001 N2 C10 DOUB 26 M_COX_00001 C10 C11 SING 27 M_COX_00001 C11 C12 DOUB 28 M_COX_00001 C11 C16 SING 29 M_COX_00001 C12 C13 SING 30 M_COX_00001 C12 H12 SING 31 M_COX_00001 C13 C14 DOUB 32 M_COX_00001 C13 H13 SING 33 M_COX_00001 C14 C15 SING 34 M_COX_00001 C14 H14 SING 35 M_COX_00001 C15 C16 DOUB 36 M_COX_00001 C15 H15 SING 37 M_COX_00001 C16 H16 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_COX_00001 SMILES 'Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N' M_COX_00001 SMILES_CANONICAL 'Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N' M_COX_00001 InChI ;InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) ; M_COX_00001 InChIKey LNPDTQAFDNKSHK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_COX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CP6_00001 # _pdbx_chem_comp_model.id M_CP6_00001 _pdbx_chem_comp_model.comp_id CP6 # _pdbx_chem_comp_model_reference.model_id M_CP6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XEGJEA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CP6_00001 experiment_temperature 180.0 M_CP6_00001 publication_doi 10.1002/chem.201103129 M_CP6_00001 r_factor 4.28 M_CP6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CP6_00001 N1 N 0 0.922 5.941 11.626 1 M_CP6_00001 C2 C 0 0.280 5.507 10.530 2 M_CP6_00001 C3 C 0 0.520 5.412 12.798 3 M_CP6_00001 C4 C 0 -0.521 4.458 12.872 4 M_CP6_00001 C5 C 0 -1.103 4.091 11.673 5 M_CP6_00001 N6 N 0 -0.709 4.606 10.483 6 M_CP6_00001 C7 C 0 -0.952 3.879 14.182 7 M_CP6_00001 C8 C 0 -1.755 4.600 15.048 8 M_CP6_00001 C9 C 0 -2.190 4.055 16.244 9 M_CP6_00001 C10 C 0 -1.821 2.784 16.581 10 M_CP6_00001 C11 C 0 -1.021 2.046 15.744 11 M_CP6_00001 C12 C 0 -0.578 2.598 14.552 12 M_CP6_00001 N13 N 0 1.168 5.847 13.901 13 M_CP6_00001 N14 N 0 0.657 6.047 9.345 14 M_CP6_00001 C15 C 0 -2.237 3.104 11.585 15 M_CP6_00001 C16 C 0 -1.838 1.758 11.038 16 M_CP6_00001 CL1 CL 0 -2.392 2.071 18.061 17 M_CP6_00001 H8 H 0 -2.012 5.486 14.817 18 M_CP6_00001 H9 H 0 -2.743 4.563 16.827 19 M_CP6_00001 H11 H 0 -0.772 1.161 15.981 20 M_CP6_00001 H12 H 0 -0.012 2.091 13.983 21 M_CP6_00001 H131 H 0 1.811 6.442 13.827 22 M_CP6_00001 H132 H 0 0.946 5.535 14.693 23 M_CP6_00001 H141 H 0 1.302 6.645 9.320 24 M_CP6_00001 H142 H 0 0.256 5.801 8.602 25 M_CP6_00001 H151 H 0 -2.945 3.483 11.008 26 M_CP6_00001 H152 H 0 -2.621 2.978 12.489 27 M_CP6_00001 H161 H 0 -2.635 1.195 10.942 28 M_CP6_00001 H162 H 0 -1.207 1.330 11.654 29 M_CP6_00001 H163 H 0 -1.413 1.874 10.163 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CP6_00001 N1 C2 SING 1 M_CP6_00001 N1 C3 DOUB 2 M_CP6_00001 C2 N6 DOUB 3 M_CP6_00001 C2 N14 SING 4 M_CP6_00001 C3 C4 SING 5 M_CP6_00001 C3 N13 SING 6 M_CP6_00001 C4 C5 DOUB 7 M_CP6_00001 C4 C7 SING 8 M_CP6_00001 C5 N6 SING 9 M_CP6_00001 C5 C15 SING 10 M_CP6_00001 C7 C8 SING 11 M_CP6_00001 C7 C12 DOUB 12 M_CP6_00001 C8 C9 DOUB 13 M_CP6_00001 C8 H8 SING 14 M_CP6_00001 C9 C10 SING 15 M_CP6_00001 C9 H9 SING 16 M_CP6_00001 C10 C11 DOUB 17 M_CP6_00001 C10 CL1 SING 18 M_CP6_00001 C11 C12 SING 19 M_CP6_00001 C11 H11 SING 20 M_CP6_00001 C12 H12 SING 21 M_CP6_00001 N13 H131 SING 22 M_CP6_00001 N13 H132 SING 23 M_CP6_00001 N14 H141 SING 24 M_CP6_00001 N14 H142 SING 25 M_CP6_00001 C15 C16 SING 26 M_CP6_00001 C15 H151 SING 27 M_CP6_00001 C15 H152 SING 28 M_CP6_00001 C16 H161 SING 29 M_CP6_00001 C16 H162 SING 30 M_CP6_00001 C16 H163 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CP6_00001 SMILES 'CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl' M_CP6_00001 SMILES_CANONICAL 'CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl' M_CP6_00001 InChI ;InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) ; M_CP6_00001 InChIKey WKSAUQYGYAYLPV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CP6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CQA_00001 # _pdbx_chem_comp_model.id M_CQA_00001 _pdbx_chem_comp_model.comp_id CQA # _pdbx_chem_comp_model_reference.model_id M_CQA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIWLII01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CQA_00001 experiment_temperature 100.0 M_CQA_00001 publication_doi 10.1016/j.molstruc.2007.03.065 M_CQA_00001 r_factor 4.33 M_CQA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CQA_00001 C1 C 0 -2.118 5.997 6.271 1 M_CQA_00001 C2 C 0 -0.747 5.691 6.178 2 M_CQA_00001 C3 C 0 -0.320 4.848 5.182 3 M_CQA_00001 C4 C 0 -1.227 4.293 4.243 4 M_CQA_00001 C5 C 0 -2.609 4.621 4.359 5 M_CQA_00001 C6 C 0 -3.034 5.488 5.395 6 M_CQA_00001 C7 C 0 -0.833 3.385 3.197 7 M_CQA_00001 C8 C 0 -1.839 2.879 2.381 8 M_CQA_00001 C9 C 0 -3.158 3.280 2.583 9 M_CQA_00001 N1 N 0 -3.573 4.122 3.522 10 M_CQA_00001 CL CL 0 -2.644 7.027 7.576 11 M_CQA_00001 N2 N 0 0.481 3.057 3.035 12 M_CQA_00001 C10 C 0 0.966 1.965 2.271 13 M_CQA_00001 C11 C 0 2.134 2.115 1.521 14 M_CQA_00001 C12 C 0 2.715 1.020 0.880 15 M_CQA_00001 C13 C 0 2.113 -0.225 0.960 16 M_CQA_00001 C14 C 0 0.903 -0.382 1.661 17 M_CQA_00001 C15 C 0 0.361 0.707 2.329 18 M_CQA_00001 O O 0 2.713 -1.302 0.359 19 M_CQA_00001 C16 C 0 0.212 -1.725 1.669 20 M_CQA_00001 N3 N 0 1.148 -2.821 2.011 21 M_CQA_00001 C17 C 0 1.777 -2.626 3.339 22 M_CQA_00001 C18 C 0 0.839 -2.341 4.500 23 M_CQA_00001 C19 C 0 0.500 -4.146 1.919 24 M_CQA_00001 C20 C 0 0.081 -4.527 0.522 25 M_CQA_00001 H2 H 0 -0.128 6.062 6.795 26 M_CQA_00001 H3 H 0 0.603 4.631 5.121 27 M_CQA_00001 H6 H 0 -3.953 5.714 5.481 28 M_CQA_00001 H8 H 0 -1.629 2.264 1.689 29 M_CQA_00001 H9 H 0 -3.816 2.921 2.000 30 M_CQA_00001 HN2 H 0 1.050 3.562 3.355 31 M_CQA_00001 H11 H 0 2.538 2.972 1.447 32 M_CQA_00001 H12 H 0 3.521 1.128 0.391 33 M_CQA_00001 H15 H 0 -0.436 0.595 2.835 34 M_CQA_00001 HO H 0 2.366 -2.014 0.772 35 M_CQA_00001 H161 H 0 -0.527 -1.708 2.329 36 M_CQA_00001 H162 H 0 -0.181 -1.897 0.777 37 M_CQA_00001 H171 H 0 2.297 -3.439 3.557 38 M_CQA_00001 H172 H 0 2.418 -1.875 3.270 39 M_CQA_00001 H181 H 0 0.337 -1.520 4.320 40 M_CQA_00001 H182 H 0 0.215 -3.090 4.607 41 M_CQA_00001 H183 H 0 1.360 -2.231 5.322 42 M_CQA_00001 H191 H 0 -0.299 -4.150 2.504 43 M_CQA_00001 H192 H 0 1.127 -4.831 2.261 44 M_CQA_00001 H201 H 0 -0.339 -5.412 0.536 45 M_CQA_00001 H202 H 0 0.868 -4.550 -0.061 46 M_CQA_00001 H203 H 0 -0.559 -3.867 0.181 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CQA_00001 C1 C2 DOUB 1 M_CQA_00001 C1 C6 SING 2 M_CQA_00001 C1 CL SING 3 M_CQA_00001 C2 C3 SING 4 M_CQA_00001 C2 H2 SING 5 M_CQA_00001 C3 C4 DOUB 6 M_CQA_00001 C3 H3 SING 7 M_CQA_00001 C4 C5 SING 8 M_CQA_00001 C4 C7 SING 9 M_CQA_00001 C5 C6 DOUB 10 M_CQA_00001 C5 N1 SING 11 M_CQA_00001 C6 H6 SING 12 M_CQA_00001 C7 C8 DOUB 13 M_CQA_00001 C7 N2 SING 14 M_CQA_00001 C8 C9 SING 15 M_CQA_00001 C8 H8 SING 16 M_CQA_00001 C9 N1 DOUB 17 M_CQA_00001 C9 H9 SING 18 M_CQA_00001 N2 C10 SING 19 M_CQA_00001 N2 HN2 SING 20 M_CQA_00001 C10 C11 DOUB 21 M_CQA_00001 C10 C15 SING 22 M_CQA_00001 C11 C12 SING 23 M_CQA_00001 C11 H11 SING 24 M_CQA_00001 C12 C13 DOUB 25 M_CQA_00001 C12 H12 SING 26 M_CQA_00001 C13 C14 SING 27 M_CQA_00001 C13 O SING 28 M_CQA_00001 C14 C15 DOUB 29 M_CQA_00001 C14 C16 SING 30 M_CQA_00001 C15 H15 SING 31 M_CQA_00001 O HO SING 32 M_CQA_00001 C16 N3 SING 33 M_CQA_00001 C16 H161 SING 34 M_CQA_00001 C16 H162 SING 35 M_CQA_00001 N3 C17 SING 36 M_CQA_00001 N3 C19 SING 37 M_CQA_00001 C17 C18 SING 38 M_CQA_00001 C17 H171 SING 39 M_CQA_00001 C17 H172 SING 40 M_CQA_00001 C18 H181 SING 41 M_CQA_00001 C18 H182 SING 42 M_CQA_00001 C18 H183 SING 43 M_CQA_00001 C19 C20 SING 44 M_CQA_00001 C19 H191 SING 45 M_CQA_00001 C19 H192 SING 46 M_CQA_00001 C20 H201 SING 47 M_CQA_00001 C20 H202 SING 48 M_CQA_00001 C20 H203 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CQA_00001 SMILES 'CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl' M_CQA_00001 SMILES_CANONICAL 'CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl' M_CQA_00001 InChI ;InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) ; M_CQA_00001 InChIKey OVCDSSHSILBFBN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CQA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CQL_00001 # _pdbx_chem_comp_model.id M_CQL_00001 _pdbx_chem_comp_model.comp_id CQL # _pdbx_chem_comp_model_reference.model_id M_CQL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CIQUOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CQL_00001 experiment_temperature 295.0 M_CQL_00001 publication_doi None M_CQL_00001 r_factor 8.1 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CQL_00001 OAA O 0 10.936 1.474 5.284 1 M_CQL_00001 CLAB CL 0 6.831 0.412 1.068 2 M_CQL_00001 IAC I 0 11.985 2.598 2.440 3 M_CQL_00001 CAD C 0 6.466 -0.925 5.383 4 M_CQL_00001 CAE C 0 7.449 -0.600 6.329 5 M_CQL_00001 CAF C 0 6.581 -0.565 4.087 6 M_CQL_00001 CAG C 0 9.141 1.455 2.028 7 M_CQL_00001 NAH N 0 8.551 0.150 5.988 8 M_CQL_00001 CAI C 0 8.032 0.715 2.343 9 M_CQL_00001 CAJ C 0 9.986 1.242 4.347 10 M_CQL_00001 CAK C 0 10.172 1.654 2.982 11 M_CQL_00001 CAL C 0 7.756 0.257 3.683 12 M_CQL_00001 CAM C 0 8.731 0.551 4.704 13 M_CQL_00001 HOAA H 0 10.645 1.136 6.122 14 M_CQL_00001 HAD H 0 5.595 -1.478 5.699 15 M_CQL_00001 HAE H 0 7.338 -0.944 7.347 16 M_CQL_00001 HAF H 0 5.839 -0.865 3.361 17 M_CQL_00001 HAG H 0 9.231 1.891 1.044 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CQL_00001 OAA CAJ SING 1 M_CQL_00001 CLAB CAI SING 2 M_CQL_00001 IAC CAK SING 3 M_CQL_00001 CAD CAE DOUB 4 M_CQL_00001 CAD CAF SING 5 M_CQL_00001 CAE NAH SING 6 M_CQL_00001 CAF CAL DOUB 7 M_CQL_00001 CAG CAI DOUB 8 M_CQL_00001 CAG CAK SING 9 M_CQL_00001 NAH CAM DOUB 10 M_CQL_00001 CAI CAL SING 11 M_CQL_00001 CAJ CAK DOUB 12 M_CQL_00001 CAJ CAM SING 13 M_CQL_00001 CAL CAM SING 14 M_CQL_00001 OAA HOAA SING 15 M_CQL_00001 CAD HAD SING 16 M_CQL_00001 CAE HAE SING 17 M_CQL_00001 CAF HAF SING 18 M_CQL_00001 CAG HAG SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CQL_00001 SMILES 'c1cc2c(cc(c(c2nc1)O)I)Cl' M_CQL_00001 SMILES_CANONICAL 'c1cc2c(cc(c(c2nc1)O)I)Cl' M_CQL_00001 InChI 'InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H' M_CQL_00001 InChIKey QCDFBFJGMNKBDO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CQL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CRP_00001 # _pdbx_chem_comp_model.id M_CRP_00001 _pdbx_chem_comp_model.comp_id CRP # _pdbx_chem_comp_model_reference.model_id M_CRP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FOBHUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CRP_00001 experiment_temperature 295.0 M_CRP_00001 publication_doi 10.1107/S0108270199002504 M_CRP_00001 r_factor 5.52 M_CRP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CRP_00001 CL0 CL 0 -0.051 -5.134 -10.321 1 M_CRP_00001 "C1'" C 0 -4.393 -6.001 -11.139 2 M_CRP_00001 "C2'" C 0 -3.807 -6.457 -9.988 3 M_CRP_00001 "C3'" C 0 -2.444 -6.169 -9.728 4 M_CRP_00001 "C4'" C 0 -1.751 -5.451 -10.654 5 M_CRP_00001 "C5'" C 0 -2.293 -4.979 -11.796 6 M_CRP_00001 "C6'" C 0 -3.638 -5.269 -12.044 7 M_CRP_00001 "C7'" C 0 -5.854 -6.316 -11.496 8 M_CRP_00001 "C8'" C 0 -5.938 -7.421 -12.517 9 M_CRP_00001 N N 0 -6.648 -6.693 -10.340 10 M_CRP_00001 C C 0 -7.282 -5.793 -9.580 11 M_CRP_00001 O O 0 -7.184 -4.593 -9.744 12 M_CRP_00001 C1 C 0 -8.191 -6.378 -8.512 13 M_CRP_00001 C2 C 0 -7.593 -6.633 -7.150 14 M_CRP_00001 C3 C 0 -8.497 -5.493 -7.347 15 M_CRP_00001 C4 C 0 -9.858 -5.424 -6.672 16 M_CRP_00001 C5 C 0 -9.251 -7.304 -9.054 17 M_CRP_00001 C6 C 0 -10.116 -6.631 -10.108 18 M_CRP_00001 CL1 CL 0 -8.106 -8.022 -6.233 19 M_CRP_00001 CL2 CL 0 -5.882 -6.296 -6.916 20 M_CRP_00001 "H2'" H 0 -4.324 -7.030 -9.390 21 M_CRP_00001 "H3'" H 0 -2.040 -6.489 -8.889 22 M_CRP_00001 "H5'" H 0 -1.781 -4.511 -12.457 23 M_CRP_00001 "H6'" H 0 -4.070 -4.886 -12.827 24 M_CRP_00001 "H7'" H 0 -6.247 -5.519 -11.866 25 M_CRP_00001 "H8'1" H 0 -6.875 -7.540 -12.771 26 M_CRP_00001 "H8'2" H 0 -5.617 -8.220 -12.167 27 M_CRP_00001 "H8'3" H 0 -5.465 -7.175 -13.304 28 M_CRP_00001 HN H 0 -6.726 -7.569 -9.854 29 M_CRP_00001 H3 H 0 -8.047 -4.627 -7.400 30 M_CRP_00001 H41 H 0 -10.118 -6.282 -6.354 31 M_CRP_00001 H42 H 0 -10.550 -5.172 -7.347 32 M_CRP_00001 H43 H 0 -9.903 -4.789 -5.990 33 M_CRP_00001 H51 H 0 -9.861 -7.589 -8.342 34 M_CRP_00001 H52 H 0 -8.873 -8.093 -9.427 35 M_CRP_00001 H61 H 0 -10.779 -7.242 -10.449 36 M_CRP_00001 H62 H 0 -10.542 -5.874 -9.757 37 M_CRP_00001 H63 H 0 -9.553 -6.376 -10.843 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CRP_00001 CL0 "C4'" SING 1 M_CRP_00001 "C1'" "C2'" DOUB 2 M_CRP_00001 "C1'" "C6'" SING 3 M_CRP_00001 "C1'" "C7'" SING 4 M_CRP_00001 "C2'" "C3'" SING 5 M_CRP_00001 "C2'" "H2'" SING 6 M_CRP_00001 "C3'" "C4'" DOUB 7 M_CRP_00001 "C3'" "H3'" SING 8 M_CRP_00001 "C4'" "C5'" SING 9 M_CRP_00001 "C5'" "C6'" DOUB 10 M_CRP_00001 "C5'" "H5'" SING 11 M_CRP_00001 "C6'" "H6'" SING 12 M_CRP_00001 "C7'" "C8'" SING 13 M_CRP_00001 "C7'" N SING 14 M_CRP_00001 "C7'" "H7'" SING 15 M_CRP_00001 "C8'" "H8'1" SING 16 M_CRP_00001 "C8'" "H8'2" SING 17 M_CRP_00001 "C8'" "H8'3" SING 18 M_CRP_00001 N C SING 19 M_CRP_00001 N HN SING 20 M_CRP_00001 C O DOUB 21 M_CRP_00001 C C1 SING 22 M_CRP_00001 C1 C2 SING 23 M_CRP_00001 C1 C3 SING 24 M_CRP_00001 C1 C5 SING 25 M_CRP_00001 C2 C3 SING 26 M_CRP_00001 C2 CL1 SING 27 M_CRP_00001 C2 CL2 SING 28 M_CRP_00001 C3 C4 SING 29 M_CRP_00001 C3 H3 SING 30 M_CRP_00001 C4 H41 SING 31 M_CRP_00001 C4 H42 SING 32 M_CRP_00001 C4 H43 SING 33 M_CRP_00001 C5 C6 SING 34 M_CRP_00001 C5 H51 SING 35 M_CRP_00001 C5 H52 SING 36 M_CRP_00001 C6 H61 SING 37 M_CRP_00001 C6 H62 SING 38 M_CRP_00001 C6 H63 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CRP_00001 SMILES 'CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)c2ccc(cc2)Cl' M_CRP_00001 SMILES_CANONICAL 'CC[C@]1([C@H](C1(Cl)Cl)C)C(=O)N[C@H](C)c2ccc(cc2)Cl' M_CRP_00001 InChI ;InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1 ; M_CRP_00001 InChIKey RXDMAYSSBPYBFW-RULNRJAQSA-N # _pdbx_chem_comp_model_audit.model_id M_CRP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CRS_00001 # _pdbx_chem_comp_model.id M_CRS_00001 _pdbx_chem_comp_model.comp_id CRS # _pdbx_chem_comp_model_reference.model_id M_CRS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GOVQAJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CRS_00001 experiment_temperature 295.0 M_CRS_00001 publication_doi None M_CRS_00001 r_factor 4.4 M_CRS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CRS_00001 C1 C 0 -5.724 -3.000 -11.955 1 M_CRS_00001 C2 C 0 -5.183 -3.086 -13.233 2 M_CRS_00001 C3 C 0 -3.851 -2.788 -13.427 3 M_CRS_00001 C4 C 0 -3.086 -2.477 -12.318 4 M_CRS_00001 C5 C 0 -3.627 -2.414 -11.054 5 M_CRS_00001 C6 C 0 -4.966 -2.672 -10.884 6 M_CRS_00001 C7 C 0 -3.219 -2.734 -14.807 7 M_CRS_00001 O1 O 0 -7.077 -3.247 -11.816 8 M_CRS_00001 H2 H 0 -5.811 -3.290 -13.904 9 M_CRS_00001 H4 H 0 -2.075 -2.313 -12.307 10 M_CRS_00001 H5 H 0 -3.197 -1.976 -10.218 11 M_CRS_00001 H6 H 0 -5.293 -2.577 -10.025 12 M_CRS_00001 H71 H 0 -2.388 -2.977 -14.800 13 M_CRS_00001 H72 H 0 -3.387 -3.597 -15.032 14 M_CRS_00001 H73 H 0 -3.749 -2.102 -15.326 15 M_CRS_00001 HO1 H 0 -7.241 -4.047 -12.114 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CRS_00001 C1 C2 DOUB 1 M_CRS_00001 C1 C6 SING 2 M_CRS_00001 C1 O1 SING 3 M_CRS_00001 C2 C3 SING 4 M_CRS_00001 C2 H2 SING 5 M_CRS_00001 C3 C4 DOUB 6 M_CRS_00001 C3 C7 SING 7 M_CRS_00001 C4 C5 SING 8 M_CRS_00001 C4 H4 SING 9 M_CRS_00001 C5 C6 DOUB 10 M_CRS_00001 C5 H5 SING 11 M_CRS_00001 C6 H6 SING 12 M_CRS_00001 C7 H71 SING 13 M_CRS_00001 C7 H72 SING 14 M_CRS_00001 C7 H73 SING 15 M_CRS_00001 O1 HO1 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CRS_00001 SMILES 'Cc1cccc(c1)O' M_CRS_00001 SMILES_CANONICAL 'Cc1cccc(c1)O' M_CRS_00001 InChI 'InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3' M_CRS_00001 InChIKey RLSSMJSEOOYNOY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CRS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CTD_00001 # _pdbx_chem_comp_model.id M_CTD_00001 _pdbx_chem_comp_model.comp_id CTD # _pdbx_chem_comp_model_reference.model_id M_CTD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DAZCYT10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CTD_00001 experiment_temperature 295.0 M_CTD_00001 publication_doi 10.1107/S0567740877008048 M_CTD_00001 r_factor 3.5 M_CTD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CTD_00001 N1 N 0 3.696 5.066 1.352 1 M_CTD_00001 C2 C 0 4.419 5.521 2.468 2 M_CTD_00001 C3 C 0 4.911 6.848 2.382 3 M_CTD_00001 C4 C 0 4.726 7.644 1.281 4 M_CTD_00001 C5 C 0 4.053 7.094 0.150 5 M_CTD_00001 C6 C 0 3.579 5.832 0.219 6 M_CTD_00001 O2 O 0 4.568 4.771 3.448 7 M_CTD_00001 N4 N 0 5.126 8.941 1.249 8 M_CTD_00001 "C1'" C 0 3.061 3.766 1.404 9 M_CTD_00001 "C2'" C 0 1.602 3.729 0.955 10 M_CTD_00001 "O2'" O 0 0.784 4.258 1.963 11 M_CTD_00001 "C3'" C 0 1.415 2.237 0.697 12 M_CTD_00001 "C4'" C 0 2.776 1.821 0.137 13 M_CTD_00001 "O4'" O 0 3.713 2.878 0.486 14 M_CTD_00001 "O3'" O 0 1.184 1.523 1.899 15 M_CTD_00001 "C5'" C 0 2.809 1.639 -1.355 16 M_CTD_00001 "O5'" O 0 4.104 1.242 -1.795 17 M_CTD_00001 H3 H 0 5.346 7.164 3.224 18 M_CTD_00001 H5 H 0 4.010 7.587 -0.678 19 M_CTD_00001 H6 H 0 3.159 5.401 -0.526 20 M_CTD_00001 HN41 H 0 5.092 9.378 0.498 21 M_CTD_00001 HN42 H 0 5.755 9.181 1.875 22 M_CTD_00001 "H1'" H 0 3.170 3.469 2.318 23 M_CTD_00001 "H2'" H 0 1.447 4.189 0.124 24 M_CTD_00001 "HO2'" H 0 0.055 4.583 1.584 25 M_CTD_00001 "H3'" H 0 0.685 2.073 0.021 26 M_CTD_00001 "H4'" H 0 3.071 0.987 0.533 27 M_CTD_00001 "HO3'" H 0 0.508 1.833 2.241 28 M_CTD_00001 "H5'1" H 0 2.585 2.468 -1.847 29 M_CTD_00001 "H5'2" H 0 2.165 0.903 -1.619 30 M_CTD_00001 "HO5'" H 0 4.253 0.451 -1.660 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CTD_00001 N1 C2 SING 1 M_CTD_00001 N1 C6 SING 2 M_CTD_00001 N1 "C1'" SING 3 M_CTD_00001 C2 C3 SING 4 M_CTD_00001 C2 O2 DOUB 5 M_CTD_00001 C3 C4 DOUB 6 M_CTD_00001 C3 H3 SING 7 M_CTD_00001 C4 C5 SING 8 M_CTD_00001 C4 N4 SING 9 M_CTD_00001 C5 C6 DOUB 10 M_CTD_00001 C5 H5 SING 11 M_CTD_00001 C6 H6 SING 12 M_CTD_00001 N4 HN41 SING 13 M_CTD_00001 N4 HN42 SING 14 M_CTD_00001 "C1'" "C2'" SING 15 M_CTD_00001 "C1'" "O4'" SING 16 M_CTD_00001 "C1'" "H1'" SING 17 M_CTD_00001 "C2'" "O2'" SING 18 M_CTD_00001 "C2'" "C3'" SING 19 M_CTD_00001 "C2'" "H2'" SING 20 M_CTD_00001 "O2'" "HO2'" SING 21 M_CTD_00001 "C3'" "C4'" SING 22 M_CTD_00001 "C3'" "O3'" SING 23 M_CTD_00001 "C3'" "H3'" SING 24 M_CTD_00001 "C4'" "O4'" SING 25 M_CTD_00001 "C4'" "C5'" SING 26 M_CTD_00001 "C4'" "H4'" SING 27 M_CTD_00001 "O3'" "HO3'" SING 28 M_CTD_00001 "C5'" "O5'" SING 29 M_CTD_00001 "C5'" "H5'1" SING 30 M_CTD_00001 "C5'" "H5'2" SING 31 M_CTD_00001 "O5'" "HO5'" SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CTD_00001 SMILES 'c1cn(c(=O)cc1N)C2C(C(C(O2)CO)O)O' M_CTD_00001 SMILES_CANONICAL 'c1cn(c(=O)cc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O' M_CTD_00001 InChI ;InChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9-,10-/m1/s1 ; M_CTD_00001 InChIKey OGADSZTVCUXSOK-PEBGCTIMSA-N # _pdbx_chem_comp_model_audit.model_id M_CTD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CTN_00001 # _pdbx_chem_comp_model.id M_CTN_00001 _pdbx_chem_comp_model.comp_id CTN # _pdbx_chem_comp_model_reference.model_id M_CTN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CYTIDI01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CTN_00001 experiment_temperature 295.0 M_CTN_00001 publication_doi 10.1107/S0108270193003464 M_CTN_00001 r_factor 2.87 M_CTN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CTN_00001 "O5'" O 0 15.139 6.282 5.830 1 M_CTN_00001 "C5'" C 0 14.117 6.495 6.792 2 M_CTN_00001 "C4'" C 0 13.147 7.579 6.400 3 M_CTN_00001 "O4'" O 0 13.790 8.889 6.480 4 M_CTN_00001 "C1'" C 0 13.354 9.710 5.420 5 M_CTN_00001 N1 N 0 14.503 9.970 4.509 6 M_CTN_00001 C6 C 0 15.631 9.205 4.508 7 M_CTN_00001 C5 C 0 16.629 9.451 3.658 8 M_CTN_00001 C4 C 0 16.496 10.544 2.767 9 M_CTN_00001 N3 N 0 15.412 11.339 2.802 10 M_CTN_00001 C2 C 0 14.383 11.039 3.625 11 M_CTN_00001 O2 O 0 13.335 11.705 3.632 12 M_CTN_00001 N4 N 0 17.430 10.851 1.888 13 M_CTN_00001 "C2'" C 0 12.227 8.954 4.703 14 M_CTN_00001 "O2'" O 0 10.988 9.316 5.275 15 M_CTN_00001 "C3'" C 0 12.617 7.514 4.982 16 M_CTN_00001 "O3'" O 0 11.535 6.625 4.802 17 M_CTN_00001 "H5'" H 0 14.833 5.619 5.175 18 M_CTN_00001 "H5'1" H 0 14.651 6.773 7.637 19 M_CTN_00001 "H5'2" H 0 13.589 5.575 6.952 20 M_CTN_00001 "H4'" H 0 12.400 7.571 6.977 21 M_CTN_00001 "H1'" H 0 13.057 10.588 5.800 22 M_CTN_00001 H6 H 0 15.616 8.444 5.058 23 M_CTN_00001 H5 H 0 17.433 8.932 3.614 24 M_CTN_00001 HN41 H 0 17.391 11.609 1.229 25 M_CTN_00001 HN42 H 0 18.118 10.396 1.792 26 M_CTN_00001 "H2'" H 0 12.260 9.139 3.803 27 M_CTN_00001 H1 H 0 10.611 8.681 5.662 28 M_CTN_00001 "H3'" H 0 13.351 7.320 4.392 29 M_CTN_00001 H2 H 0 11.883 5.797 4.914 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CTN_00001 "O5'" "C5'" SING 1 M_CTN_00001 "O5'" "H5'" SING 2 M_CTN_00001 "C5'" "C4'" SING 3 M_CTN_00001 "C5'" "H5'1" SING 4 M_CTN_00001 "C5'" "H5'2" SING 5 M_CTN_00001 "C4'" "O4'" SING 6 M_CTN_00001 "C4'" "C3'" SING 7 M_CTN_00001 "C4'" "H4'" SING 8 M_CTN_00001 "O4'" "C1'" SING 9 M_CTN_00001 "C1'" N1 SING 10 M_CTN_00001 "C1'" "C2'" SING 11 M_CTN_00001 "C1'" "H1'" SING 12 M_CTN_00001 N1 C6 SING 13 M_CTN_00001 N1 C2 SING 14 M_CTN_00001 C6 C5 DOUB 15 M_CTN_00001 C6 H6 SING 16 M_CTN_00001 C5 C4 SING 17 M_CTN_00001 C5 H5 SING 18 M_CTN_00001 C4 N3 DOUB 19 M_CTN_00001 C4 N4 SING 20 M_CTN_00001 N3 C2 SING 21 M_CTN_00001 C2 O2 DOUB 22 M_CTN_00001 N4 HN41 SING 23 M_CTN_00001 N4 HN42 SING 24 M_CTN_00001 "C2'" "O2'" SING 25 M_CTN_00001 "C2'" "C3'" SING 26 M_CTN_00001 "C2'" "H2'" SING 27 M_CTN_00001 "O2'" H1 SING 28 M_CTN_00001 "C3'" "O3'" SING 29 M_CTN_00001 "C3'" "H3'" SING 30 M_CTN_00001 "O3'" H2 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CTN_00001 SMILES 'c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)O' M_CTN_00001 SMILES_CANONICAL 'c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O' M_CTN_00001 InChI ;InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 ; M_CTN_00001 InChIKey UHDGCWIWMRVCDJ-XVFCMESISA-N # _pdbx_chem_comp_model_audit.model_id M_CTN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CTT_00001 # _pdbx_chem_comp_model.id M_CTT_00001 _pdbx_chem_comp_model.comp_id CTT # _pdbx_chem_comp_model_reference.model_id M_CTT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZILTUJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CTT_00001 experiment_temperature 295.0 M_CTT_00001 publication_doi None M_CTT_00001 r_factor 6.2 M_CTT_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CTT_00001 O1B O 0 0.272 -1.161 20.760 1 M_CTT_00001 C1B C 0 0.273 -0.401 19.619 2 M_CTT_00001 C2B C 0 1.279 -0.953 18.627 3 M_CTT_00001 O2B O 0 2.585 -0.809 19.179 4 M_CTT_00001 C3B C 0 1.165 -0.160 17.324 5 M_CTT_00001 O3B O 0 2.085 -0.650 16.407 6 M_CTT_00001 O5B O 0 -1.064 -0.489 19.065 7 M_CTT_00001 C5B C 0 -1.210 0.322 17.912 8 M_CTT_00001 C6B C 0 -2.665 0.266 17.496 9 M_CTT_00001 O6B O 0 -3.474 0.965 18.457 10 M_CTT_00001 C4B C 0 -0.280 -0.226 16.808 11 M_CTT_00001 O4B O 0 -0.471 0.568 15.627 12 M_CTT_00001 C1C C 0 -0.451 -0.114 14.425 13 M_CTT_00001 C2C C 0 -1.396 0.513 13.410 14 M_CTT_00001 O2C O 0 -2.745 0.363 13.899 15 M_CTT_00001 C3C C 0 -1.230 -0.234 12.120 16 M_CTT_00001 O3C O 0 -2.148 0.365 11.170 17 M_CTT_00001 O5C O 0 0.894 -0.053 13.946 18 M_CTT_00001 C5C C 0 1.103 -0.787 12.715 19 M_CTT_00001 C6C C 0 2.558 -0.726 12.395 20 M_CTT_00001 O6C O 0 3.308 -1.359 13.419 21 M_CTT_00001 C4C C 0 0.204 -0.180 11.651 22 M_CTT_00001 O4C O 0 0.425 -0.932 10.434 23 M_CTT_00001 C1D C 0 0.407 -0.185 9.234 24 M_CTT_00001 C2D C 0 1.395 -0.773 8.255 25 M_CTT_00001 O2D O 0 2.735 -0.675 8.774 26 M_CTT_00001 C3D C 0 1.282 0.016 6.959 27 M_CTT_00001 O3D O 0 2.215 -0.520 6.029 28 M_CTT_00001 O5D O 0 -0.914 -0.277 8.718 29 M_CTT_00001 C5D C 0 -1.090 0.512 7.524 30 M_CTT_00001 C6D C 0 -2.546 0.452 7.157 31 M_CTT_00001 O6D O 0 -3.323 1.048 8.195 32 M_CTT_00001 C4D C 0 -0.159 -0.034 6.465 33 M_CTT_00001 O4D O 0 -0.346 0.759 5.282 34 M_CTT_00001 C1E C 0 -0.263 0.087 4.055 35 M_CTT_00001 C2E C 0 -1.244 0.732 3.071 36 M_CTT_00001 O2E O 0 -2.572 0.561 3.550 37 M_CTT_00001 C3E C 0 -1.070 0.089 1.723 38 M_CTT_00001 O3E O 0 -1.929 0.631 0.740 39 M_CTT_00001 C4E C 0 0.358 0.100 1.250 40 M_CTT_00001 O4E O 0 0.575 -0.665 0.087 41 M_CTT_00001 O5E O 0 1.062 0.225 3.559 42 M_CTT_00001 C5E C 0 1.321 -0.465 2.322 43 M_CTT_00001 C6E C 0 2.737 -0.313 1.983 44 M_CTT_00001 O6E O 0 3.546 -1.226 2.694 45 M_CTT_00001 HO1B H 0 -0.360 -0.809 21.375 46 M_CTT_00001 H1B H 0 0.523 0.648 19.839 47 M_CTT_00001 H2B H 0 1.097 -1.962 18.430 48 M_CTT_00001 HO2B H 0 3.227 -1.151 18.568 49 M_CTT_00001 H3B H 0 1.390 0.848 17.485 50 M_CTT_00001 HO3B H 0 2.017 -0.160 15.597 51 M_CTT_00001 H5B H 0 -0.945 1.315 18.095 52 M_CTT_00001 H6B H 0 -2.775 0.715 16.566 53 M_CTT_00001 H6BA H 0 -2.973 -0.731 17.442 54 M_CTT_00001 HO6B H 0 -3.704 0.455 18.822 55 M_CTT_00001 H4B H 0 -0.496 -1.218 16.566 56 M_CTT_00001 H1C H 0 -0.774 -1.097 14.561 57 M_CTT_00001 H2C H 0 -1.190 1.526 13.264 58 M_CTT_00001 HO2C H 0 -3.071 1.140 14.136 59 M_CTT_00001 H3C H 0 -1.453 -1.248 12.234 60 M_CTT_00001 HO3C H 0 -2.130 -0.159 10.245 61 M_CTT_00001 H5C H 0 0.845 -1.797 12.784 62 M_CTT_00001 H6C H 0 2.735 -1.213 11.492 63 M_CTT_00001 H6CA H 0 2.851 0.273 12.319 64 M_CTT_00001 HO6C H 0 4.233 -1.316 13.207 65 M_CTT_00001 H4C H 0 0.424 0.825 11.472 66 M_CTT_00001 H1D H 0 0.675 0.811 9.402 67 M_CTT_00001 H2D H 0 1.186 -1.783 8.090 68 M_CTT_00001 HO2D H 0 2.788 -1.680 9.064 69 M_CTT_00001 H3D H 0 1.517 1.024 7.099 70 M_CTT_00001 HO3D H 0 1.998 -0.460 5.300 71 M_CTT_00001 H5D H 0 -0.842 1.518 7.652 72 M_CTT_00001 H6D H 0 -2.699 0.971 6.272 73 M_CTT_00001 H6DA H 0 -2.834 -0.544 7.035 74 M_CTT_00001 HO6D H 0 -4.298 0.561 8.318 75 M_CTT_00001 H4D H 0 -0.371 -1.034 6.248 76 M_CTT_00001 H1E H 0 -0.500 -0.923 4.173 77 M_CTT_00001 H2E H 0 -1.053 1.755 2.984 78 M_CTT_00001 HO2E H 0 -2.833 1.551 4.080 79 M_CTT_00001 H3E H 0 -1.348 -0.907 1.864 80 M_CTT_00001 HO3E H 0 -1.779 0.191 -0.089 81 M_CTT_00001 H4E H 0 0.550 1.106 1.048 82 M_CTT_00001 HO4E H 0 1.491 -0.616 -0.158 83 M_CTT_00001 H5E H 0 1.138 -1.490 2.392 84 M_CTT_00001 H6E H 0 2.861 -0.484 0.966 85 M_CTT_00001 H6EA H 0 3.037 0.660 2.213 86 M_CTT_00001 HO6E H 0 4.114 -0.671 2.872 87 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CTT_00001 O1B C1B SING 1 M_CTT_00001 O1B HO1B SING 2 M_CTT_00001 C1B O5B SING 3 M_CTT_00001 C1B C2B SING 4 M_CTT_00001 C1B H1B SING 5 M_CTT_00001 O2B C2B SING 6 M_CTT_00001 C2B C3B SING 7 M_CTT_00001 C2B H2B SING 8 M_CTT_00001 O2B HO2B SING 9 M_CTT_00001 C3B C4B SING 10 M_CTT_00001 C3B O3B SING 11 M_CTT_00001 C3B H3B SING 12 M_CTT_00001 O3B HO3B SING 13 M_CTT_00001 O5B C5B SING 14 M_CTT_00001 C5B C4B SING 15 M_CTT_00001 C5B C6B SING 16 M_CTT_00001 C5B H5B SING 17 M_CTT_00001 O6B C6B SING 18 M_CTT_00001 C6B H6B SING 19 M_CTT_00001 C6B H6BA SING 20 M_CTT_00001 O6B HO6B SING 21 M_CTT_00001 C4B O4B SING 22 M_CTT_00001 C4B H4B SING 23 M_CTT_00001 O4B C1C SING 24 M_CTT_00001 C1C C2C SING 25 M_CTT_00001 C1C O5C SING 26 M_CTT_00001 C1C H1C SING 27 M_CTT_00001 O2C C2C SING 28 M_CTT_00001 C2C C3C SING 29 M_CTT_00001 C2C H2C SING 30 M_CTT_00001 O2C HO2C SING 31 M_CTT_00001 C3C O3C SING 32 M_CTT_00001 C3C C4C SING 33 M_CTT_00001 C3C H3C SING 34 M_CTT_00001 O3C HO3C SING 35 M_CTT_00001 O5C C5C SING 36 M_CTT_00001 C5C C6C SING 37 M_CTT_00001 C5C C4C SING 38 M_CTT_00001 C5C H5C SING 39 M_CTT_00001 O6C C6C SING 40 M_CTT_00001 C6C H6C SING 41 M_CTT_00001 C6C H6CA SING 42 M_CTT_00001 O6C HO6C SING 43 M_CTT_00001 C4C O4C SING 44 M_CTT_00001 C4C H4C SING 45 M_CTT_00001 O4C C1D SING 46 M_CTT_00001 C1D O5D SING 47 M_CTT_00001 C1D C2D SING 48 M_CTT_00001 C1D H1D SING 49 M_CTT_00001 O2D C2D SING 50 M_CTT_00001 C2D C3D SING 51 M_CTT_00001 C2D H2D SING 52 M_CTT_00001 O2D HO2D SING 53 M_CTT_00001 C3D C4D SING 54 M_CTT_00001 C3D O3D SING 55 M_CTT_00001 C3D H3D SING 56 M_CTT_00001 O3D HO3D SING 57 M_CTT_00001 O5D C5D SING 58 M_CTT_00001 C6D C5D SING 59 M_CTT_00001 C5D C4D SING 60 M_CTT_00001 C5D H5D SING 61 M_CTT_00001 O6D C6D SING 62 M_CTT_00001 C6D H6D SING 63 M_CTT_00001 C6D H6DA SING 64 M_CTT_00001 O6D HO6D SING 65 M_CTT_00001 C4D O4D SING 66 M_CTT_00001 C4D H4D SING 67 M_CTT_00001 O4D C1E SING 68 M_CTT_00001 C1E O5E SING 69 M_CTT_00001 C1E C2E SING 70 M_CTT_00001 C1E H1E SING 71 M_CTT_00001 C2E O2E SING 72 M_CTT_00001 C2E C3E SING 73 M_CTT_00001 C2E H2E SING 74 M_CTT_00001 O2E HO2E SING 75 M_CTT_00001 C4E C3E SING 76 M_CTT_00001 C3E O3E SING 77 M_CTT_00001 C3E H3E SING 78 M_CTT_00001 O3E HO3E SING 79 M_CTT_00001 C5E C4E SING 80 M_CTT_00001 C4E O4E SING 81 M_CTT_00001 C4E H4E SING 82 M_CTT_00001 O4E HO4E SING 83 M_CTT_00001 O5E C5E SING 84 M_CTT_00001 C6E C5E SING 85 M_CTT_00001 C5E H5E SING 86 M_CTT_00001 O6E C6E SING 87 M_CTT_00001 C6E H6E SING 88 M_CTT_00001 C6E H6EA SING 89 M_CTT_00001 O6E HO6E SING 90 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CTT_00001 SMILES ;C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O ; M_CTT_00001 SMILES_CANONICAL ;C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O ; M_CTT_00001 InChI ;InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1 ; M_CTT_00001 InChIKey LUEWUZLMQUOBSB-HGDSAIHNSA-N # _pdbx_chem_comp_model_audit.model_id M_CTT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CTX_00001 # _pdbx_chem_comp_model.id M_CTX_00001 _pdbx_chem_comp_model.comp_id CTX # _pdbx_chem_comp_model_reference.model_id M_CTX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TTAMOX01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CTX_00001 experiment_temperature 295.0 M_CTX_00001 publication_doi 10.1107/S0567740879011407 M_CTX_00001 r_factor 5.7 M_CTX_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CTX_00001 CA C 0 16.798 0.602 9.401 1 M_CTX_00001 CB C 0 17.353 1.702 10.291 2 M_CTX_00001 OL O 0 15.777 1.765 18.145 3 M_CTX_00001 CA1 C 0 15.059 2.927 18.600 4 M_CTX_00001 CB1 C 0 14.568 2.659 20.001 5 M_CTX_00001 C1 C 0 16.197 1.750 16.833 6 M_CTX_00001 C2 C 0 16.883 0.621 16.433 7 M_CTX_00001 C3 C 0 17.319 0.512 15.121 8 M_CTX_00001 C5 C 0 16.413 2.654 14.620 9 M_CTX_00001 C6 C 0 15.976 2.779 15.939 10 M_CTX_00001 C4 C 0 17.077 1.518 14.187 11 M_CTX_00001 C7 C 0 17.558 1.390 12.775 12 M_CTX_00001 C8 C 0 19.000 0.984 12.660 13 M_CTX_00001 C9 C 0 19.975 1.802 13.217 14 M_CTX_00001 C10 C 0 21.325 1.452 13.124 15 M_CTX_00001 C11 C 0 21.691 0.304 12.504 16 M_CTX_00001 C12 C 0 20.751 -0.532 11.962 17 M_CTX_00001 C13 C 0 19.386 -0.194 12.044 18 M_CTX_00001 C14 C 0 13.423 3.351 11.368 19 M_CTX_00001 C15 C 0 12.602 2.459 11.992 20 M_CTX_00001 C16 C 0 13.120 1.303 12.519 21 M_CTX_00001 C17 C 0 14.487 1.049 12.430 22 M_CTX_00001 C18 C 0 15.333 1.949 11.812 23 M_CTX_00001 C19 C 0 14.781 3.099 11.270 24 M_CTX_00001 C20 C 0 16.794 1.666 11.699 25 M_CTX_00001 NI N 0 13.355 1.779 19.870 26 M_CTX_00001 C21 C 0 12.198 2.430 19.709 27 M_CTX_00001 C22 C 0 13.516 0.549 20.070 28 M_CTX_00001 HA1 H 0 15.705 0.706 9.329 29 M_CTX_00001 HA2 H 0 17.046 -0.379 9.833 30 M_CTX_00001 HA3 H 0 17.241 0.684 8.397 31 M_CTX_00001 HB1 H 0 18.446 1.591 10.345 32 M_CTX_00001 HB2 H 0 17.105 2.675 9.841 33 M_CTX_00001 HA11 H 0 15.726 3.801 18.601 34 M_CTX_00001 HA12 H 0 14.203 3.119 17.936 35 M_CTX_00001 HB11 H 0 15.347 2.147 20.585 36 M_CTX_00001 HB12 H 0 14.299 3.603 20.497 37 M_CTX_00001 H2 H 0 17.080 -0.173 17.138 38 M_CTX_00001 H3 H 0 17.859 -0.372 14.816 39 M_CTX_00001 H5 H 0 16.230 3.458 13.923 40 M_CTX_00001 H6 H 0 15.467 3.676 16.259 41 M_CTX_00001 H9 H 0 19.688 2.712 13.723 42 M_CTX_00001 H10 H 0 22.079 2.098 13.548 43 M_CTX_00001 H11 H 0 22.737 0.045 12.437 44 M_CTX_00001 H12 H 0 21.055 -1.446 11.474 45 M_CTX_00001 H13 H 0 18.641 -0.854 11.626 46 M_CTX_00001 H14 H 0 13.012 4.258 10.949 47 M_CTX_00001 H15 H 0 11.545 2.662 12.071 48 M_CTX_00001 H16 H 0 12.469 0.590 13.003 49 M_CTX_00001 H17 H 0 14.889 0.138 12.849 50 M_CTX_00001 H19 H 0 15.418 3.808 10.764 51 M_CTX_00001 H211 H 0 12.245 3.040 18.795 52 M_CTX_00001 H212 H 0 12.021 3.082 20.576 53 M_CTX_00001 H213 H 0 11.377 1.703 19.623 54 M_CTX_00001 H221 H 0 14.589 0.328 20.159 55 M_CTX_00001 H222 H 0 13.003 0.259 20.999 56 M_CTX_00001 H223 H 0 13.094 -0.018 19.226 57 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CTX_00001 CA CB SING 1 M_CTX_00001 CA HA1 SING 2 M_CTX_00001 CA HA2 SING 3 M_CTX_00001 CA HA3 SING 4 M_CTX_00001 CB C20 SING 5 M_CTX_00001 CB HB1 SING 6 M_CTX_00001 CB HB2 SING 7 M_CTX_00001 OL CA1 SING 8 M_CTX_00001 OL C1 SING 9 M_CTX_00001 CA1 CB1 SING 10 M_CTX_00001 CA1 HA11 SING 11 M_CTX_00001 CA1 HA12 SING 12 M_CTX_00001 CB1 NI SING 13 M_CTX_00001 CB1 HB11 SING 14 M_CTX_00001 CB1 HB12 SING 15 M_CTX_00001 C1 C2 DOUB 16 M_CTX_00001 C1 C6 SING 17 M_CTX_00001 C2 C3 SING 18 M_CTX_00001 C2 H2 SING 19 M_CTX_00001 C3 C4 DOUB 20 M_CTX_00001 C3 H3 SING 21 M_CTX_00001 C5 C6 DOUB 22 M_CTX_00001 C5 C4 SING 23 M_CTX_00001 C5 H5 SING 24 M_CTX_00001 C6 H6 SING 25 M_CTX_00001 C4 C7 SING 26 M_CTX_00001 C7 C8 SING 27 M_CTX_00001 C7 C20 DOUB 28 M_CTX_00001 C8 C9 DOUB 29 M_CTX_00001 C8 C13 SING 30 M_CTX_00001 C9 C10 SING 31 M_CTX_00001 C9 H9 SING 32 M_CTX_00001 C10 C11 DOUB 33 M_CTX_00001 C10 H10 SING 34 M_CTX_00001 C11 C12 SING 35 M_CTX_00001 C11 H11 SING 36 M_CTX_00001 C12 C13 DOUB 37 M_CTX_00001 C12 H12 SING 38 M_CTX_00001 C13 H13 SING 39 M_CTX_00001 C14 C15 DOUB 40 M_CTX_00001 C14 C19 SING 41 M_CTX_00001 C14 H14 SING 42 M_CTX_00001 C15 C16 SING 43 M_CTX_00001 C15 H15 SING 44 M_CTX_00001 C16 C17 DOUB 45 M_CTX_00001 C16 H16 SING 46 M_CTX_00001 C17 C18 SING 47 M_CTX_00001 C17 H17 SING 48 M_CTX_00001 C18 C19 DOUB 49 M_CTX_00001 C18 C20 SING 50 M_CTX_00001 C19 H19 SING 51 M_CTX_00001 NI C21 SING 52 M_CTX_00001 NI C22 SING 53 M_CTX_00001 C21 H211 SING 54 M_CTX_00001 C21 H212 SING 55 M_CTX_00001 C21 H213 SING 56 M_CTX_00001 C22 H221 SING 57 M_CTX_00001 C22 H222 SING 58 M_CTX_00001 C22 H223 SING 59 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CTX_00001 SMILES 'CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)C)c3ccccc3' M_CTX_00001 SMILES_CANONICAL 'CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3' M_CTX_00001 InChI ;InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- ; M_CTX_00001 InChIKey NKANXQFJJICGDU-QPLCGJKRSA-N # _pdbx_chem_comp_model_audit.model_id M_CTX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CTY_00001 # _pdbx_chem_comp_model.id M_CTY_00001 _pdbx_chem_comp_model.comp_id CTY # _pdbx_chem_comp_model_reference.model_id M_CTY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAQSON01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CTY_00001 experiment_temperature 298.0 M_CTY_00001 publication_doi 10.1107/S0108270112035536 M_CTY_00001 r_factor 1.9 M_CTY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CTY_00001 C10 C 0 0.438 2.173 10.594 1 M_CTY_00001 C11 C 0 0.606 3.695 10.590 2 M_CTY_00001 C12 C 0 1.748 4.289 11.436 3 M_CTY_00001 C13 C 0 1.953 5.743 11.018 4 M_CTY_00001 O2 O 0 2.547 5.768 9.675 5 M_CTY_00001 C2 C 0 2.622 6.382 7.440 6 M_CTY_00001 C3 C 0 1.893 5.622 6.285 7 M_CTY_00001 C4 C 0 2.196 4.107 6.313 8 M_CTY_00001 C5 C 0 1.064 3.312 5.602 9 M_CTY_00001 C6 C 0 -0.016 2.754 6.571 10 M_CTY_00001 C7 C 0 0.550 1.615 7.435 11 M_CTY_00001 C8 C 0 -0.366 0.918 8.449 12 M_CTY_00001 C9 C 0 -0.707 1.765 9.653 13 M_CTY_00001 O11 O 0 -1.821 2.246 9.811 14 M_CTY_00001 C1 C 0 1.811 6.344 8.713 15 M_CTY_00001 O1 O 0 0.682 6.775 8.859 16 M_CTY_00001 O3 O 0 2.298 6.129 5.002 17 M_CTY_00001 O7 O 0 1.565 2.184 4.876 18 M_CTY_00001 C34 C 0 0.112 1.568 11.985 19 M_CTY_00001 C33 C 0 0.355 -0.325 8.939 20 M_CTY_00001 C35 C 0 3.041 3.527 11.280 21 M_CTY_00001 O12 O 0 -0.600 4.281 11.060 22 M_CTY_00001 O13 O 0 1.430 4.230 12.832 23 M_CTY_00001 C36 C 0 2.872 6.552 11.905 24 M_CTY_00001 C30 C 0 2.991 7.856 7.165 25 M_CTY_00001 C32 C 0 -1.207 2.343 5.753 26 M_CTY_00001 O10 O 0 -0.347 3.788 7.489 27 M_CTY_00001 C22 C 0 1.546 2.267 3.476 28 M_CTY_00001 C23 C 0 2.391 1.111 2.928 29 M_CTY_00001 C24 C 0 2.336 1.094 1.388 30 M_CTY_00001 C25 C 0 0.875 1.098 0.952 31 M_CTY_00001 C26 C 0 0.160 2.290 1.537 32 M_CTY_00001 O9 O 0 0.209 2.190 3.003 33 M_CTY_00001 N1 N 0 3.189 -0.015 0.905 34 M_CTY_00001 C27 C 0 -1.302 2.139 1.239 35 M_CTY_00001 O8 O 0 3.722 1.099 3.385 36 M_CTY_00001 C28 C 0 2.612 -1.360 1.010 37 M_CTY_00001 C14 C 0 1.510 7.198 4.509 38 M_CTY_00001 C15 C 0 2.231 7.874 3.368 39 M_CTY_00001 C16 C 0 2.242 7.117 2.063 40 M_CTY_00001 C17 C 0 0.785 6.752 1.725 41 M_CTY_00001 C18 C 0 0.133 6.014 2.896 42 M_CTY_00001 O4 O 0 0.206 6.790 4.115 43 M_CTY_00001 O5 O 0 2.961 5.889 2.123 44 M_CTY_00001 O6 O 0 0.646 5.974 0.525 45 M_CTY_00001 C20 C 0 4.319 5.915 2.579 46 M_CTY_00001 C29 C 0 3.659 0.285 -0.450 47 M_CTY_00001 C21 C 0 -1.320 5.689 2.675 48 M_CTY_00001 C37 C 0 3.001 7.967 11.409 49 M_CTY_00001 C31 C 0 3.516 3.854 5.608 50 M_CTY_00001 C19 C 0 2.806 7.978 0.958 51 M_CTY_00001 C38 C 0 -1.282 4.746 7.080 52 M_CTY_00001 H10 H 0 1.373 1.729 10.224 53 M_CTY_00001 H11 H 0 0.784 3.994 9.543 54 M_CTY_00001 H13 H 0 0.976 6.242 10.960 55 M_CTY_00001 H2 H 0 3.569 5.855 7.628 56 M_CTY_00001 H3 H 0 0.817 5.800 6.399 57 M_CTY_00001 H4 H 0 2.259 3.807 7.371 58 M_CTY_00001 H5 H 0 0.561 3.996 4.902 59 M_CTY_00001 H71 H 0 0.922 0.839 6.751 60 M_CTY_00001 H72 H 0 1.436 1.993 7.972 61 M_CTY_00001 H8 H 0 -1.323 0.648 7.981 62 M_CTY_00001 H341 H 0 0.914 1.793 12.696 63 M_CTY_00001 H342 H 0 0.000 0.476 11.913 64 M_CTY_00001 H343 H 0 -0.823 1.999 12.368 65 M_CTY_00001 H331 H 0 1.383 -0.098 9.259 66 M_CTY_00001 H332 H 0 -0.154 -0.818 9.781 67 M_CTY_00001 H333 H 0 0.434 -1.066 8.130 68 M_CTY_00001 H351 H 0 3.373 3.518 10.233 69 M_CTY_00001 H352 H 0 3.829 3.990 11.887 70 M_CTY_00001 H353 H 0 2.925 2.490 11.624 71 M_CTY_00001 HO12 H 0 -1.329 3.716 10.704 72 M_CTY_00001 HO13 H 0 0.500 4.517 12.937 73 M_CTY_00001 H361 H 0 2.452 6.529 12.922 74 M_CTY_00001 H362 H 0 3.865 6.080 11.964 75 M_CTY_00001 H301 H 0 3.547 7.931 6.220 76 M_CTY_00001 H302 H 0 3.645 8.218 7.972 77 M_CTY_00001 H303 H 0 2.103 8.500 7.139 78 M_CTY_00001 H321 H 0 -2.050 2.061 6.402 79 M_CTY_00001 H322 H 0 -1.533 3.144 5.079 80 M_CTY_00001 H323 H 0 -0.943 1.489 5.117 81 M_CTY_00001 H22 H 0 1.983 3.233 3.144 82 M_CTY_00001 H23 H 0 1.877 0.195 3.290 83 M_CTY_00001 H24 H 0 2.809 2.025 1.033 84 M_CTY_00001 H251 H 0 0.374 0.181 1.301 85 M_CTY_00001 H252 H 0 0.804 1.126 -0.147 86 M_CTY_00001 H26 H 0 0.586 3.253 1.209 87 M_CTY_00001 H271 H 0 -1.904 2.934 1.699 88 M_CTY_00001 H272 H 0 -1.483 2.165 0.153 89 M_CTY_00001 H273 H 0 -1.656 1.171 1.627 90 M_CTY_00001 HO8 H 0 4.180 0.599 2.664 91 M_CTY_00001 H281 H 0 1.750 -1.513 0.332 92 M_CTY_00001 H282 H 0 2.284 -1.559 2.040 93 M_CTY_00001 H283 H 0 3.389 -2.091 0.741 94 M_CTY_00001 H14 H 0 1.307 7.920 5.311 95 M_CTY_00001 H151 H 0 1.719 8.832 3.195 96 M_CTY_00001 H152 H 0 3.260 8.124 3.670 97 M_CTY_00001 H17 H 0 0.258 7.721 1.609 98 M_CTY_00001 H18 H 0 0.704 5.078 3.037 99 M_CTY_00001 HO6 H 0 -0.284 6.064 0.180 100 M_CTY_00001 H201 H 0 4.947 6.575 1.956 101 M_CTY_00001 H202 H 0 4.691 4.889 2.476 102 M_CTY_00001 H203 H 0 4.371 6.225 3.631 103 M_CTY_00001 H291 H 0 2.836 0.306 -1.194 104 M_CTY_00001 H292 H 0 4.375 -0.484 -0.777 105 M_CTY_00001 H293 H 0 4.166 1.260 -0.453 106 M_CTY_00001 H211 H 0 -1.442 5.063 1.783 107 M_CTY_00001 H212 H 0 -1.717 5.141 3.542 108 M_CTY_00001 H213 H 0 -1.909 6.610 2.539 109 M_CTY_00001 H371 H 0 3.486 8.005 10.423 110 M_CTY_00001 H372 H 0 3.607 8.575 12.098 111 M_CTY_00001 H373 H 0 2.016 8.451 11.313 112 M_CTY_00001 H311 H 0 3.428 4.054 4.535 113 M_CTY_00001 H312 H 0 3.833 2.809 5.736 114 M_CTY_00001 H313 H 0 4.306 4.510 6.004 115 M_CTY_00001 H191 H 0 2.245 8.921 0.889 116 M_CTY_00001 H192 H 0 2.735 7.453 -0.003 117 M_CTY_00001 H193 H 0 3.857 8.239 1.149 118 M_CTY_00001 H381 H 0 -1.236 5.556 7.819 119 M_CTY_00001 H382 H 0 -1.068 5.171 6.083 120 M_CTY_00001 H383 H 0 -2.309 4.334 7.061 121 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CTY_00001 C10 C11 SING 1 M_CTY_00001 C10 C9 SING 2 M_CTY_00001 C10 C34 SING 3 M_CTY_00001 C10 H10 SING 4 M_CTY_00001 C11 C12 SING 5 M_CTY_00001 C11 O12 SING 6 M_CTY_00001 C11 H11 SING 7 M_CTY_00001 C12 C13 SING 8 M_CTY_00001 C12 C35 SING 9 M_CTY_00001 C12 O13 SING 10 M_CTY_00001 C13 O2 SING 11 M_CTY_00001 C13 C36 SING 12 M_CTY_00001 C13 H13 SING 13 M_CTY_00001 O2 C1 SING 14 M_CTY_00001 C2 C3 SING 15 M_CTY_00001 C2 C1 SING 16 M_CTY_00001 C2 C30 SING 17 M_CTY_00001 C2 H2 SING 18 M_CTY_00001 C3 C4 SING 19 M_CTY_00001 C3 O3 SING 20 M_CTY_00001 C3 H3 SING 21 M_CTY_00001 C4 C5 SING 22 M_CTY_00001 C4 C31 SING 23 M_CTY_00001 C4 H4 SING 24 M_CTY_00001 C5 C6 SING 25 M_CTY_00001 C5 O7 SING 26 M_CTY_00001 C5 H5 SING 27 M_CTY_00001 C6 C7 SING 28 M_CTY_00001 C6 C32 SING 29 M_CTY_00001 C6 O10 SING 30 M_CTY_00001 C7 C8 SING 31 M_CTY_00001 C7 H71 SING 32 M_CTY_00001 C7 H72 SING 33 M_CTY_00001 C8 C9 SING 34 M_CTY_00001 C8 C33 SING 35 M_CTY_00001 C8 H8 SING 36 M_CTY_00001 C9 O11 DOUB 37 M_CTY_00001 C1 O1 DOUB 38 M_CTY_00001 O3 C14 SING 39 M_CTY_00001 O7 C22 SING 40 M_CTY_00001 C34 H341 SING 41 M_CTY_00001 C34 H342 SING 42 M_CTY_00001 C34 H343 SING 43 M_CTY_00001 C33 H331 SING 44 M_CTY_00001 C33 H332 SING 45 M_CTY_00001 C33 H333 SING 46 M_CTY_00001 C35 H351 SING 47 M_CTY_00001 C35 H352 SING 48 M_CTY_00001 C35 H353 SING 49 M_CTY_00001 O12 HO12 SING 50 M_CTY_00001 O13 HO13 SING 51 M_CTY_00001 C36 C37 SING 52 M_CTY_00001 C36 H361 SING 53 M_CTY_00001 C36 H362 SING 54 M_CTY_00001 C30 H301 SING 55 M_CTY_00001 C30 H302 SING 56 M_CTY_00001 C30 H303 SING 57 M_CTY_00001 C32 H321 SING 58 M_CTY_00001 C32 H322 SING 59 M_CTY_00001 C32 H323 SING 60 M_CTY_00001 O10 C38 SING 61 M_CTY_00001 C22 C23 SING 62 M_CTY_00001 C22 O9 SING 63 M_CTY_00001 C22 H22 SING 64 M_CTY_00001 C23 C24 SING 65 M_CTY_00001 C23 O8 SING 66 M_CTY_00001 C23 H23 SING 67 M_CTY_00001 C24 C25 SING 68 M_CTY_00001 C24 N1 SING 69 M_CTY_00001 C24 H24 SING 70 M_CTY_00001 C25 C26 SING 71 M_CTY_00001 C25 H251 SING 72 M_CTY_00001 C25 H252 SING 73 M_CTY_00001 C26 O9 SING 74 M_CTY_00001 C26 C27 SING 75 M_CTY_00001 C26 H26 SING 76 M_CTY_00001 N1 C28 SING 77 M_CTY_00001 N1 C29 SING 78 M_CTY_00001 C27 H271 SING 79 M_CTY_00001 C27 H272 SING 80 M_CTY_00001 C27 H273 SING 81 M_CTY_00001 O8 HO8 SING 82 M_CTY_00001 C28 H281 SING 83 M_CTY_00001 C28 H282 SING 84 M_CTY_00001 C28 H283 SING 85 M_CTY_00001 C14 C15 SING 86 M_CTY_00001 C14 O4 SING 87 M_CTY_00001 C14 H14 SING 88 M_CTY_00001 C15 C16 SING 89 M_CTY_00001 C15 H151 SING 90 M_CTY_00001 C15 H152 SING 91 M_CTY_00001 C16 C17 SING 92 M_CTY_00001 C16 O5 SING 93 M_CTY_00001 C16 C19 SING 94 M_CTY_00001 C17 C18 SING 95 M_CTY_00001 C17 O6 SING 96 M_CTY_00001 C17 H17 SING 97 M_CTY_00001 C18 O4 SING 98 M_CTY_00001 C18 C21 SING 99 M_CTY_00001 C18 H18 SING 100 M_CTY_00001 O5 C20 SING 101 M_CTY_00001 O6 HO6 SING 102 M_CTY_00001 C20 H201 SING 103 M_CTY_00001 C20 H202 SING 104 M_CTY_00001 C20 H203 SING 105 M_CTY_00001 C29 H291 SING 106 M_CTY_00001 C29 H292 SING 107 M_CTY_00001 C29 H293 SING 108 M_CTY_00001 C21 H211 SING 109 M_CTY_00001 C21 H212 SING 110 M_CTY_00001 C21 H213 SING 111 M_CTY_00001 C37 H371 SING 112 M_CTY_00001 C37 H372 SING 113 M_CTY_00001 C37 H373 SING 114 M_CTY_00001 C31 H311 SING 115 M_CTY_00001 C31 H312 SING 116 M_CTY_00001 C31 H313 SING 117 M_CTY_00001 C19 H191 SING 118 M_CTY_00001 C19 H192 SING 119 M_CTY_00001 C19 H193 SING 120 M_CTY_00001 C38 H381 SING 121 M_CTY_00001 C38 H382 SING 122 M_CTY_00001 C38 H383 SING 123 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CTY_00001 SMILES ;CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O ; M_CTY_00001 SMILES_CANONICAL ;CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O ; M_CTY_00001 InChI ;InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 ; M_CTY_00001 InChIKey AGOYDEPGAOXOCK-KCBOHYOISA-N # _pdbx_chem_comp_model_audit.model_id M_CTY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CU9_00001 # _pdbx_chem_comp_model.id M_CU9_00001 _pdbx_chem_comp_model.comp_id CU9 # _pdbx_chem_comp_model_reference.model_id M_CU9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TMTUBC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CU9_00001 experiment_temperature 295.0 M_CU9_00001 publication_doi None M_CU9_00001 r_factor 11.9 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CU9_00001 N1 N 1 6.254 14.178 10.767 1 M_CU9_00001 C2 C 0 7.252 14.741 11.950 2 M_CU9_00001 C3 C 0 8.610 14.435 11.633 3 M_CU9_00001 C4 C 0 9.234 14.569 10.177 4 M_CU9_00001 C5 C 0 8.166 14.528 9.066 5 M_CU9_00001 C6 C 0 6.725 14.738 9.321 6 M_CU9_00001 C7 C 0 10.440 14.604 9.761 7 M_CU9_00001 C8 C 0 10.928 14.624 8.519 8 M_CU9_00001 C9 C 0 9.871 14.591 7.444 9 M_CU9_00001 C10 C 0 8.619 14.561 7.765 10 M_CU9_00001 O11 O 0 10.446 14.543 6.175 11 M_CU9_00001 C12 C 0 9.444 14.165 5.309 12 M_CU9_00001 C13 C 0 9.359 12.560 5.079 13 M_CU9_00001 C14 C 0 8.550 12.154 4.072 14 M_CU9_00001 C15 C 0 8.111 13.067 3.163 15 M_CU9_00001 C16 C 0 8.196 14.479 3.365 16 M_CU9_00001 C17 C 0 8.949 14.971 4.308 17 M_CU9_00001 C18 C 0 7.309 15.646 2.456 18 M_CU9_00001 C19 C 0 8.155 16.704 1.956 19 M_CU9_00001 N20 N 1 8.723 16.568 0.580 20 M_CU9_00001 C21 C 0 7.696 16.706 -0.543 21 M_CU9_00001 C22 C 0 7.073 17.864 -0.614 22 M_CU9_00001 C23 C 0 6.417 18.421 0.721 23 M_CU9_00001 C24 C 0 7.233 17.831 1.959 24 M_CU9_00001 C25 C 0 5.418 19.355 0.946 25 M_CU9_00001 C26 C 0 5.198 19.930 2.082 26 M_CU9_00001 C27 C 0 5.958 19.482 3.444 27 M_CU9_00001 C28 C 0 6.873 18.613 3.294 28 M_CU9_00001 O29 O 0 7.766 18.204 4.176 29 M_CU9_00001 C30 C 0 7.281 17.826 5.380 30 M_CU9_00001 C31 C 0 7.988 18.204 6.502 31 M_CU9_00001 C32 C 0 7.654 17.576 7.775 32 M_CU9_00001 C33 C 0 6.598 16.864 8.035 33 M_CU9_00001 C34 C 0 5.747 16.513 6.960 34 M_CU9_00001 C35 C 0 6.295 16.966 5.644 35 M_CU9_00001 C36 C 0 6.236 16.241 9.185 36 M_CU9_00001 O37 O 0 12.151 14.640 8.089 37 M_CU9_00001 C38 C 0 13.072 14.714 8.941 38 M_CU9_00001 O39 O 0 10.045 11.813 6.036 39 M_CU9_00001 O40 O 0 4.258 21.006 2.271 40 M_CU9_00001 C41 C 0 3.927 21.591 0.988 41 M_CU9_00001 O42 O 0 5.856 20.209 4.460 42 M_CU9_00001 C43 C 0 4.774 14.471 11.264 43 M_CU9_00001 C44 C 0 9.732 15.454 0.400 44 M_CU9_00001 C45 C 0 9.389 17.974 -0.068 45 M_CU9_00001 C46 C 0 4.610 20.088 5.089 46 M_CU9_00001 C47 C 0 6.456 12.711 10.776 47 M_CU9_00001 C48 C 0 9.710 10.458 6.096 48 M_CU9_00001 H2 H 0 6.985 14.268 12.906 49 M_CU9_00001 H2A H 0 7.135 15.832 12.035 50 M_CU9_00001 H3 H 0 9.220 15.081 12.280 51 M_CU9_00001 H3A H 0 8.754 13.384 11.924 52 M_CU9_00001 H6 H 0 6.165 14.159 8.572 53 M_CU9_00001 H7 H 0 11.188 14.619 10.540 54 M_CU9_00001 H10 H 0 7.888 14.563 6.969 55 M_CU9_00001 H14 H 0 8.257 11.118 3.991 56 M_CU9_00001 H15 H 0 7.678 12.706 2.242 57 M_CU9_00001 H17 H 0 9.188 16.024 4.305 58 M_CU9_00001 H18 H 0 6.830 15.143 1.604 59 M_CU9_00001 H18A H 0 6.536 16.087 3.103 60 M_CU9_00001 H19 H 0 8.973 16.894 2.666 61 M_CU9_00001 H21 H 0 8.218 16.544 -1.498 62 M_CU9_00001 H21A H 0 6.936 15.923 -0.404 63 M_CU9_00001 H22 H 0 6.271 17.763 -1.360 64 M_CU9_00001 H22A H 0 7.803 18.611 -0.960 65 M_CU9_00001 H25 H 0 4.781 19.621 0.116 66 M_CU9_00001 H31 H 0 8.770 18.947 6.439 67 M_CU9_00001 H32 H 0 8.355 17.717 8.585 68 M_CU9_00001 H34 H 0 4.814 15.982 7.077 69 M_CU9_00001 H35 H 0 5.821 16.532 4.776 70 M_CU9_00001 H36 H 0 6.654 16.812 10.027 71 M_CU9_00001 H36A H 0 5.138 16.249 9.245 72 M_CU9_00001 H38 H 0 14.046 14.718 8.429 73 M_CU9_00001 H38A H 0 12.960 15.640 9.523 74 M_CU9_00001 H38B H 0 13.017 13.847 9.616 75 M_CU9_00001 H41 H 0 3.210 22.412 1.133 76 M_CU9_00001 H41A H 0 4.841 21.982 0.517 77 M_CU9_00001 H41B H 0 3.480 20.824 0.339 78 M_CU9_00001 H43 H 0 4.645 14.076 12.282 79 M_CU9_00001 H43A H 0 4.057 13.984 10.587 80 M_CU9_00001 H43B H 0 4.597 15.557 11.267 81 M_CU9_00001 H44 H 0 10.663 15.713 0.926 82 M_CU9_00001 H44A H 0 9.942 15.319 -0.672 83 M_CU9_00001 H44B H 0 9.326 14.519 0.814 84 M_CU9_00001 H45 H 0 8.678 18.805 0.048 85 M_CU9_00001 H45A H 0 10.323 18.215 0.461 86 M_CU9_00001 H45B H 0 9.602 17.821 -1.136 87 M_CU9_00001 H46 H 0 4.459 19.045 5.405 88 M_CU9_00001 H46A H 0 3.815 20.377 4.387 89 M_CU9_00001 H46B H 0 4.578 20.746 5.970 90 M_CU9_00001 H47 H 0 7.475 12.478 10.435 91 M_CU9_00001 H47A H 0 6.315 12.328 11.798 92 M_CU9_00001 H47B H 0 5.727 12.236 10.103 93 M_CU9_00001 H48 H 0 9.920 9.985 5.125 94 M_CU9_00001 H48A H 0 8.641 10.355 6.331 95 M_CU9_00001 H48B H 0 10.307 9.967 6.879 96 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CU9_00001 N1 C2 SING 1 M_CU9_00001 N1 C6 SING 2 M_CU9_00001 N1 C43 SING 3 M_CU9_00001 N1 C47 SING 4 M_CU9_00001 C2 C3 SING 5 M_CU9_00001 C3 C4 SING 6 M_CU9_00001 C4 C5 DOUB 7 M_CU9_00001 C4 C7 SING 8 M_CU9_00001 C5 C6 SING 9 M_CU9_00001 C5 C10 SING 10 M_CU9_00001 C6 C36 SING 11 M_CU9_00001 C7 C8 DOUB 12 M_CU9_00001 C8 C9 SING 13 M_CU9_00001 C8 O37 SING 14 M_CU9_00001 C9 C10 DOUB 15 M_CU9_00001 C9 O11 SING 16 M_CU9_00001 O11 C12 SING 17 M_CU9_00001 C12 C13 DOUB 18 M_CU9_00001 C12 C17 SING 19 M_CU9_00001 C13 C14 SING 20 M_CU9_00001 C13 O39 SING 21 M_CU9_00001 C14 C15 DOUB 22 M_CU9_00001 C15 C16 SING 23 M_CU9_00001 C16 C17 DOUB 24 M_CU9_00001 C16 C18 SING 25 M_CU9_00001 C18 C19 SING 26 M_CU9_00001 C19 N20 SING 27 M_CU9_00001 C19 C24 SING 28 M_CU9_00001 N20 C21 SING 29 M_CU9_00001 N20 C44 SING 30 M_CU9_00001 N20 C45 SING 31 M_CU9_00001 C21 C22 SING 32 M_CU9_00001 C22 C23 SING 33 M_CU9_00001 C23 C24 DOUB 34 M_CU9_00001 C23 C25 SING 35 M_CU9_00001 C24 C28 SING 36 M_CU9_00001 C25 C26 DOUB 37 M_CU9_00001 C26 C27 SING 38 M_CU9_00001 C26 O40 SING 39 M_CU9_00001 C27 C28 DOUB 40 M_CU9_00001 C27 O42 SING 41 M_CU9_00001 C28 O29 SING 42 M_CU9_00001 O29 C30 SING 43 M_CU9_00001 C30 C31 DOUB 44 M_CU9_00001 C30 C35 SING 45 M_CU9_00001 C31 C32 SING 46 M_CU9_00001 C32 C33 DOUB 47 M_CU9_00001 C33 C34 SING 48 M_CU9_00001 C33 C36 SING 49 M_CU9_00001 C34 C35 DOUB 50 M_CU9_00001 O37 C38 SING 51 M_CU9_00001 O39 C48 SING 52 M_CU9_00001 O40 C41 SING 53 M_CU9_00001 O42 C46 SING 54 M_CU9_00001 C2 H2 SING 55 M_CU9_00001 C2 H2A SING 56 M_CU9_00001 C3 H3 SING 57 M_CU9_00001 C3 H3A SING 58 M_CU9_00001 C6 H6 SING 59 M_CU9_00001 C7 H7 SING 60 M_CU9_00001 C10 H10 SING 61 M_CU9_00001 C14 H14 SING 62 M_CU9_00001 C15 H15 SING 63 M_CU9_00001 C17 H17 SING 64 M_CU9_00001 C18 H18 SING 65 M_CU9_00001 C18 H18A SING 66 M_CU9_00001 C19 H19 SING 67 M_CU9_00001 C21 H21 SING 68 M_CU9_00001 C21 H21A SING 69 M_CU9_00001 C22 H22 SING 70 M_CU9_00001 C22 H22A SING 71 M_CU9_00001 C25 H25 SING 72 M_CU9_00001 C31 H31 SING 73 M_CU9_00001 C32 H32 SING 74 M_CU9_00001 C34 H34 SING 75 M_CU9_00001 C35 H35 SING 76 M_CU9_00001 C36 H36 SING 77 M_CU9_00001 C36 H36A SING 78 M_CU9_00001 C38 H38 SING 79 M_CU9_00001 C38 H38A SING 80 M_CU9_00001 C38 H38B SING 81 M_CU9_00001 C41 H41 SING 82 M_CU9_00001 C41 H41A SING 83 M_CU9_00001 C41 H41B SING 84 M_CU9_00001 C43 H43 SING 85 M_CU9_00001 C43 H43A SING 86 M_CU9_00001 C43 H43B SING 87 M_CU9_00001 C44 H44 SING 88 M_CU9_00001 C44 H44A SING 89 M_CU9_00001 C44 H44B SING 90 M_CU9_00001 C45 H45 SING 91 M_CU9_00001 C45 H45A SING 92 M_CU9_00001 C45 H45B SING 93 M_CU9_00001 C46 H46 SING 94 M_CU9_00001 C46 H46A SING 95 M_CU9_00001 C46 H46B SING 96 M_CU9_00001 C47 H47 SING 97 M_CU9_00001 C47 H47A SING 98 M_CU9_00001 C47 H47B SING 99 M_CU9_00001 C48 H48 SING 100 M_CU9_00001 C48 H48A SING 101 M_CU9_00001 C48 H48B SING 102 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CU9_00001 SMILES ;C[N+]1(CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+](C6Cc7ccc(c(c7)O3)OC)(C)C)OC)C ; M_CU9_00001 SMILES_CANONICAL ;C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)OC)(C)C)OC)C ; M_CU9_00001 InChI ;InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1 ; M_CU9_00001 InChIKey JFXBEKISTKFVAB-AJQTZOPKSA-N # _pdbx_chem_comp_model_audit.model_id M_CU9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CVD_00001 # _pdbx_chem_comp_model.id M_CVD_00001 _pdbx_chem_comp_model.comp_id CVD # _pdbx_chem_comp_model_reference.model_id M_CVD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIVJUQ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CVD_00001 experiment_temperature 173.0 M_CVD_00001 publication_doi 10.1107/S1600536807000414 M_CVD_00001 r_factor 4.03 M_CVD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CVD_00001 O1 O 0 -5.164 3.808 5.268 1 M_CVD_00001 C1 C 0 -6.439 3.237 4.946 2 M_CVD_00001 C2 C 0 -7.316 2.999 6.166 3 M_CVD_00001 O2 O 0 -7.706 4.276 6.678 4 M_CVD_00001 C3 C 0 -8.622 4.284 7.709 5 M_CVD_00001 C14 C 0 -8.950 3.196 8.507 6 M_CVD_00001 C13 C 0 -9.872 3.359 9.562 7 M_CVD_00001 C12 C 0 -10.495 4.559 9.828 8 M_CVD_00001 C6 C 0 -10.180 5.640 8.996 9 M_CVD_00001 C4 C 0 -9.235 5.522 7.947 10 M_CVD_00001 C5 C 0 -9.177 6.805 7.273 11 M_CVD_00001 C8 C 0 -8.459 7.302 6.169 12 M_CVD_00001 C11 C 0 -8.677 8.614 5.777 13 M_CVD_00001 C10 C 0 -9.596 9.428 6.457 14 M_CVD_00001 C9 C 0 -10.316 8.965 7.546 15 M_CVD_00001 C7 C 0 -10.095 7.644 7.951 16 M_CVD_00001 N1 N 0 -10.700 6.929 8.977 17 M_CVD_00001 C15 C 0 -6.211 1.903 4.251 18 M_CVD_00001 N2 N 0 -5.333 2.040 3.078 19 M_CVD_00001 C16 C 0 -5.022 0.725 2.504 20 M_CVD_00001 C17 C 0 -3.934 0.841 1.461 21 M_CVD_00001 O3 O 0 -2.737 1.299 2.130 22 M_CVD_00001 C18 C 0 -1.757 1.839 1.312 23 M_CVD_00001 C23 C 0 -2.018 2.877 0.429 24 M_CVD_00001 C22 C 0 -0.974 3.431 -0.307 25 M_CVD_00001 C21 C 0 0.307 2.957 -0.151 26 M_CVD_00001 C20 C 0 0.577 1.909 0.732 27 M_CVD_00001 C19 C 0 -0.458 1.340 1.469 28 M_CVD_00001 O4 O 0 -0.318 0.318 2.384 29 M_CVD_00001 C24 C 0 0.983 -0.276 2.512 30 M_CVD_00001 H1 H 0 -5.193 4.346 6.011 31 M_CVD_00001 HA H 0 -6.919 3.850 4.319 32 M_CVD_00001 H21C H 0 -8.116 2.474 5.913 33 M_CVD_00001 H22C H 0 -6.814 2.494 6.854 34 M_CVD_00001 H151 H 0 -5.804 1.267 4.891 35 M_CVD_00001 H152 H 0 -7.083 1.531 3.965 36 M_CVD_00001 H14 H 0 -8.555 2.348 8.344 37 M_CVD_00001 H13 H 0 -10.073 2.609 10.111 38 M_CVD_00001 H12 H 0 -11.111 4.648 10.545 39 M_CVD_00001 H8 H 0 -7.840 6.753 5.704 40 M_CVD_00001 H11 H 0 -8.198 8.966 5.036 41 M_CVD_00001 H10 H 0 -9.727 10.321 6.162 42 M_CVD_00001 H91 H 0 -10.936 9.523 8.001 43 M_CVD_00001 H2 H 0 -4.549 2.399 3.368 44 M_CVD_00001 H161 H 0 -4.726 0.112 3.223 45 M_CVD_00001 H162 H 0 -5.836 0.344 2.091 46 M_CVD_00001 H171 H 0 -3.773 -0.040 1.036 47 M_CVD_00001 H172 H 0 -4.200 1.484 0.758 48 M_CVD_00001 H23 H 0 -2.902 3.207 0.327 49 M_CVD_00001 H22 H 0 -1.147 4.139 -0.918 50 M_CVD_00001 H21 H 0 1.016 3.347 -0.650 51 M_CVD_00001 H20 H 0 1.466 1.586 0.830 52 M_CVD_00001 H241 H 0 1.625 0.405 2.802 53 M_CVD_00001 H242 H 0 0.950 -0.997 3.174 54 M_CVD_00001 H243 H 0 1.261 -0.640 1.646 55 M_CVD_00001 HN1 H 0 -11.200 7.301 9.675 56 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CVD_00001 O1 C1 SING 1 M_CVD_00001 C1 C2 SING 2 M_CVD_00001 C1 C15 SING 3 M_CVD_00001 C2 O2 SING 4 M_CVD_00001 O2 C3 SING 5 M_CVD_00001 C3 C14 SING 6 M_CVD_00001 C3 C4 DOUB 7 M_CVD_00001 C14 C13 DOUB 8 M_CVD_00001 C13 C12 SING 9 M_CVD_00001 C12 C6 DOUB 10 M_CVD_00001 C6 C4 SING 11 M_CVD_00001 C6 N1 SING 12 M_CVD_00001 C4 C5 SING 13 M_CVD_00001 C5 C8 DOUB 14 M_CVD_00001 C5 C7 SING 15 M_CVD_00001 C8 C11 SING 16 M_CVD_00001 C11 C10 DOUB 17 M_CVD_00001 C10 C9 SING 18 M_CVD_00001 C9 C7 DOUB 19 M_CVD_00001 C7 N1 SING 20 M_CVD_00001 C15 N2 SING 21 M_CVD_00001 N2 C16 SING 22 M_CVD_00001 C16 C17 SING 23 M_CVD_00001 C17 O3 SING 24 M_CVD_00001 O3 C18 SING 25 M_CVD_00001 C18 C23 SING 26 M_CVD_00001 C18 C19 DOUB 27 M_CVD_00001 C23 C22 DOUB 28 M_CVD_00001 C22 C21 SING 29 M_CVD_00001 C21 C20 DOUB 30 M_CVD_00001 C20 C19 SING 31 M_CVD_00001 C19 O4 SING 32 M_CVD_00001 O4 C24 SING 33 M_CVD_00001 O1 H1 SING 34 M_CVD_00001 C1 HA SING 35 M_CVD_00001 C2 H21C SING 36 M_CVD_00001 C2 H22C SING 37 M_CVD_00001 C15 H151 SING 38 M_CVD_00001 C15 H152 SING 39 M_CVD_00001 C14 H14 SING 40 M_CVD_00001 C13 H13 SING 41 M_CVD_00001 C12 H12 SING 42 M_CVD_00001 C8 H8 SING 43 M_CVD_00001 C11 H11 SING 44 M_CVD_00001 C10 H10 SING 45 M_CVD_00001 C9 H91 SING 46 M_CVD_00001 N1 HN1 SING 47 M_CVD_00001 N2 H2 SING 48 M_CVD_00001 C16 H161 SING 49 M_CVD_00001 C16 H162 SING 50 M_CVD_00001 C17 H171 SING 51 M_CVD_00001 C17 H172 SING 52 M_CVD_00001 C23 H23 SING 53 M_CVD_00001 C22 H22 SING 54 M_CVD_00001 C21 H21 SING 55 M_CVD_00001 C20 H20 SING 56 M_CVD_00001 C24 H241 SING 57 M_CVD_00001 C24 H242 SING 58 M_CVD_00001 C24 H243 SING 59 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CVD_00001 SMILES 'COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O' M_CVD_00001 SMILES_CANONICAL 'COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O' M_CVD_00001 InChI ;InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 ; M_CVD_00001 InChIKey OGHNVEJMJSYVRP-KRWDZBQOSA-N # _pdbx_chem_comp_model_audit.model_id M_CVD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CVI_00001 # _pdbx_chem_comp_model.id M_CVI_00001 _pdbx_chem_comp_model.comp_id CVI # _pdbx_chem_comp_model_reference.model_id M_CVI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DENGAF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CVI_00001 experiment_temperature 297.0 M_CVI_00001 publication_doi 10.1246/bcsj.79.1060 M_CVI_00001 r_factor 3.76 M_CVI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CVI_00001 C1 C 0 0.507 -0.600 5.446 1 M_CVI_00001 C2 C 0 0.560 -1.294 4.193 2 M_CVI_00001 C3 C 0 1.163 -0.711 3.062 3 M_CVI_00001 C4 C 0 1.115 -1.281 1.834 4 M_CVI_00001 C5 C 0 0.417 -2.503 1.620 5 M_CVI_00001 C6 C 0 -0.114 -3.143 2.767 6 M_CVI_00001 C7 C 0 -0.049 -2.564 3.995 7 M_CVI_00001 C8 C 0 0.530 0.848 5.416 8 M_CVI_00001 C9 C 0 1.180 1.606 6.401 9 M_CVI_00001 C10 C 0 1.294 2.961 6.317 10 M_CVI_00001 C11 C 0 0.782 3.667 5.220 11 M_CVI_00001 C12 C 0 0.044 2.925 4.272 12 M_CVI_00001 C13 C 0 -0.071 1.569 4.379 13 M_CVI_00001 C14 C 0 0.464 -1.293 6.707 14 M_CVI_00001 C15 C 0 -0.152 -0.731 7.837 15 M_CVI_00001 C16 C 0 -0.158 -1.350 9.053 16 M_CVI_00001 C17 C 0 0.460 -2.598 9.241 17 M_CVI_00001 C18 C 0 1.049 -3.192 8.104 18 M_CVI_00001 C19 C 0 1.054 -2.559 6.898 19 M_CVI_00001 C20 C 0 0.564 -2.211 -0.797 20 M_CVI_00001 C21 C 0 -0.271 -4.331 0.151 21 M_CVI_00001 C22 C 0 1.592 5.799 6.088 22 M_CVI_00001 C23 C 0 0.795 5.629 3.759 23 M_CVI_00001 C24 C 0 1.000 -4.542 10.637 24 M_CVI_00001 C25 C 0 0.072 -2.482 11.654 25 M_CVI_00001 N1 N 1 0.258 -2.995 0.384 26 M_CVI_00001 N2 N 0 0.980 4.998 5.055 27 M_CVI_00001 N3 N 0 0.504 -3.195 10.462 28 M_CVI_00001 H31 H 0 1.614 0.097 3.161 29 M_CVI_00001 H41 H 0 1.544 -0.867 1.119 30 M_CVI_00001 H61 H 0 -0.517 -3.976 2.677 31 M_CVI_00001 H71 H 0 -0.411 -3.011 4.726 32 M_CVI_00001 H91 H 0 1.546 1.170 7.136 33 M_CVI_00001 H101 H 0 1.720 3.427 6.999 34 M_CVI_00001 H121 H 0 -0.369 3.366 3.565 35 M_CVI_00001 H131 H 0 -0.565 1.109 3.739 36 M_CVI_00001 H151 H 0 -0.572 0.094 7.754 37 M_CVI_00001 H161 H 0 -0.581 -0.938 9.771 38 M_CVI_00001 H181 H 0 1.441 -4.032 8.180 39 M_CVI_00001 H191 H 0 1.460 -2.978 6.173 40 M_CVI_00001 H201 H 0 0.430 -1.279 -0.607 41 M_CVI_00001 H202 H 0 -0.013 -2.477 -1.516 42 M_CVI_00001 H203 H 0 1.479 -2.358 -1.050 43 M_CVI_00001 H211 H 0 -1.230 -4.303 0.180 44 M_CVI_00001 H212 H 0 0.015 -4.641 -0.712 45 M_CVI_00001 H213 H 0 0.054 -4.927 0.830 46 M_CVI_00001 H221 H 0 1.179 5.602 6.932 47 M_CVI_00001 H222 H 0 1.475 6.729 5.884 48 M_CVI_00001 H223 H 0 2.529 5.596 6.135 49 M_CVI_00001 H231 H 0 -0.134 5.597 3.517 50 M_CVI_00001 H232 H 0 1.084 6.542 3.804 51 M_CVI_00001 H233 H 0 1.313 5.162 3.098 52 M_CVI_00001 H241 H 0 0.552 -5.130 10.024 53 M_CVI_00001 H242 H 0 0.833 -4.830 11.537 54 M_CVI_00001 H243 H 0 1.944 -4.560 10.465 55 M_CVI_00001 H251 H 0 -0.871 -2.306 11.598 56 M_CVI_00001 H252 H 0 0.251 -3.018 12.431 57 M_CVI_00001 H253 H 0 0.549 -1.652 11.721 58 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CVI_00001 C1 C2 DOUB 1 M_CVI_00001 C1 C8 SING 2 M_CVI_00001 C1 C14 SING 3 M_CVI_00001 C2 C3 SING 4 M_CVI_00001 C2 C7 SING 5 M_CVI_00001 C3 C4 DOUB 6 M_CVI_00001 C3 H31 SING 7 M_CVI_00001 C4 C5 SING 8 M_CVI_00001 C4 H41 SING 9 M_CVI_00001 C5 C6 SING 10 M_CVI_00001 C5 N1 DOUB 11 M_CVI_00001 C6 C7 DOUB 12 M_CVI_00001 C6 H61 SING 13 M_CVI_00001 C7 H71 SING 14 M_CVI_00001 C8 C9 DOUB 15 M_CVI_00001 C8 C13 SING 16 M_CVI_00001 C9 C10 SING 17 M_CVI_00001 C9 H91 SING 18 M_CVI_00001 C10 C11 DOUB 19 M_CVI_00001 C10 H101 SING 20 M_CVI_00001 C11 C12 SING 21 M_CVI_00001 C11 N2 SING 22 M_CVI_00001 C12 C13 DOUB 23 M_CVI_00001 C12 H121 SING 24 M_CVI_00001 C13 H131 SING 25 M_CVI_00001 C14 C15 DOUB 26 M_CVI_00001 C14 C19 SING 27 M_CVI_00001 C15 C16 SING 28 M_CVI_00001 C15 H151 SING 29 M_CVI_00001 C16 C17 DOUB 30 M_CVI_00001 C16 H161 SING 31 M_CVI_00001 C17 C18 SING 32 M_CVI_00001 C17 N3 SING 33 M_CVI_00001 C18 C19 DOUB 34 M_CVI_00001 C18 H181 SING 35 M_CVI_00001 C19 H191 SING 36 M_CVI_00001 C20 N1 SING 37 M_CVI_00001 C20 H201 SING 38 M_CVI_00001 C20 H202 SING 39 M_CVI_00001 C20 H203 SING 40 M_CVI_00001 C21 N1 SING 41 M_CVI_00001 C21 H211 SING 42 M_CVI_00001 C21 H212 SING 43 M_CVI_00001 C21 H213 SING 44 M_CVI_00001 C22 N2 SING 45 M_CVI_00001 C22 H221 SING 46 M_CVI_00001 C22 H222 SING 47 M_CVI_00001 C22 H223 SING 48 M_CVI_00001 C23 N2 SING 49 M_CVI_00001 C23 H231 SING 50 M_CVI_00001 C23 H232 SING 51 M_CVI_00001 C23 H233 SING 52 M_CVI_00001 C24 N3 SING 53 M_CVI_00001 C24 H241 SING 54 M_CVI_00001 C24 H242 SING 55 M_CVI_00001 C24 H243 SING 56 M_CVI_00001 C25 N3 SING 57 M_CVI_00001 C25 H251 SING 58 M_CVI_00001 C25 H252 SING 59 M_CVI_00001 C25 H253 SING 60 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CVI_00001 SMILES 'CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C' M_CVI_00001 SMILES_CANONICAL 'CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C' M_CVI_00001 InChI ;InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 ; M_CVI_00001 InChIKey LGLFFNDHMLKUMI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CVI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CWB_00001 # _pdbx_chem_comp_model.id M_CWB_00001 _pdbx_chem_comp_model.comp_id CWB # _pdbx_chem_comp_model_reference.model_id M_CWB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUQDAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CWB_00001 experiment_temperature 294.0 M_CWB_00001 publication_doi 10.1107/S0108270109055449 M_CWB_00001 r_factor 4.3 M_CWB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CWB_00001 O13 O 0 13.201 12.643 1.194 1 M_CWB_00001 C12 C 0 12.494 11.757 1.645 2 M_CWB_00001 C14 C 0 11.521 11.054 0.779 3 M_CWB_00001 C23 C 0 11.276 11.282 -0.601 4 M_CWB_00001 C22 C 0 11.778 12.134 -1.596 5 M_CWB_00001 C21 C 0 11.274 12.012 -2.866 6 M_CWB_00001 C20 C 0 10.294 11.062 -3.165 7 M_CWB_00001 C19 C 0 9.787 10.210 -2.227 8 M_CWB_00001 C18 C 0 10.283 10.339 -0.917 9 M_CWB_00001 N16 N 0 10.010 9.650 0.220 10 M_CWB_00001 C17 C 0 9.133 8.502 0.392 11 M_CWB_00001 N15 N 0 10.763 10.076 1.256 12 M_CWB_00001 N11 N 0 12.545 11.365 2.923 13 M_CWB_00001 C09 C 0 13.450 11.974 3.891 14 M_CWB_00001 C10 C 0 13.881 10.956 4.918 15 M_CWB_00001 C03 C 0 14.750 11.603 6.023 16 M_CWB_00001 C08 C 0 12.827 13.182 4.561 17 M_CWB_00001 C07 C 0 13.737 13.739 5.688 18 M_CWB_00001 N02 N 0 14.998 12.993 5.657 19 M_CWB_00001 C01 C 0 16.067 13.605 6.434 20 M_CWB_00001 C06 C 0 13.058 13.673 7.067 21 M_CWB_00001 C05 C 0 12.857 12.253 7.518 22 M_CWB_00001 C04 C 0 14.125 11.455 7.405 23 M_CWB_00001 H11 H 0 12.030 10.788 3.191 24 M_CWB_00001 H22 H 0 12.434 12.763 -1.401 25 M_CWB_00001 H21 H 0 11.589 12.570 -3.539 26 M_CWB_00001 H20 H 0 9.975 11.007 -4.037 27 M_CWB_00001 H19 H 0 9.143 9.575 -2.442 28 M_CWB_00001 H171 H 0 9.578 7.710 0.081 29 M_CWB_00001 H172 H 0 8.914 8.402 1.322 30 M_CWB_00001 H173 H 0 8.328 8.635 -0.113 31 M_CWB_00001 H09 H 0 14.248 12.274 3.410 32 M_CWB_00001 H101 H 0 14.387 10.254 4.482 33 M_CWB_00001 H102 H 0 13.097 10.554 5.323 34 M_CWB_00001 H081 H 0 12.677 13.874 3.899 35 M_CWB_00001 H082 H 0 11.967 12.935 4.935 36 M_CWB_00001 H03 H 0 15.614 11.139 6.034 37 M_CWB_00001 H041 H 0 14.756 11.757 8.077 38 M_CWB_00001 H042 H 0 13.932 10.520 7.573 39 M_CWB_00001 H07 H 0 13.932 14.678 5.488 40 M_CWB_00001 H061 H 0 12.198 14.120 7.023 41 M_CWB_00001 H062 H 0 13.605 14.141 7.716 42 M_CWB_00001 H011 H 0 15.837 13.584 7.366 43 M_CWB_00001 H012 H 0 16.185 14.517 6.154 44 M_CWB_00001 H013 H 0 16.883 13.119 6.294 45 M_CWB_00001 H051 H 0 12.168 11.838 6.976 46 M_CWB_00001 H052 H 0 12.556 12.248 8.440 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CWB_00001 O13 C12 DOUB 1 M_CWB_00001 C12 C14 SING 2 M_CWB_00001 C12 N11 SING 3 M_CWB_00001 C14 C23 SING 4 M_CWB_00001 C14 N15 DOUB 5 M_CWB_00001 C23 C22 SING 6 M_CWB_00001 C23 C18 DOUB 7 M_CWB_00001 C22 C21 DOUB 8 M_CWB_00001 C21 C20 SING 9 M_CWB_00001 C20 C19 DOUB 10 M_CWB_00001 C19 C18 SING 11 M_CWB_00001 C18 N16 SING 12 M_CWB_00001 N16 C17 SING 13 M_CWB_00001 N16 N15 SING 14 M_CWB_00001 N11 C09 SING 15 M_CWB_00001 C09 C10 SING 16 M_CWB_00001 C09 C08 SING 17 M_CWB_00001 C10 C03 SING 18 M_CWB_00001 C03 N02 SING 19 M_CWB_00001 C03 C04 SING 20 M_CWB_00001 C08 C07 SING 21 M_CWB_00001 C07 N02 SING 22 M_CWB_00001 C07 C06 SING 23 M_CWB_00001 N02 C01 SING 24 M_CWB_00001 C06 C05 SING 25 M_CWB_00001 C05 C04 SING 26 M_CWB_00001 N11 H11 SING 27 M_CWB_00001 C22 H22 SING 28 M_CWB_00001 C21 H21 SING 29 M_CWB_00001 C20 H20 SING 30 M_CWB_00001 C19 H19 SING 31 M_CWB_00001 C17 H171 SING 32 M_CWB_00001 C17 H172 SING 33 M_CWB_00001 C17 H173 SING 34 M_CWB_00001 C09 H09 SING 35 M_CWB_00001 C10 H101 SING 36 M_CWB_00001 C10 H102 SING 37 M_CWB_00001 C08 H081 SING 38 M_CWB_00001 C08 H082 SING 39 M_CWB_00001 C03 H03 SING 40 M_CWB_00001 C04 H041 SING 41 M_CWB_00001 C04 H042 SING 42 M_CWB_00001 C07 H07 SING 43 M_CWB_00001 C06 H061 SING 44 M_CWB_00001 C06 H062 SING 45 M_CWB_00001 C01 H011 SING 46 M_CWB_00001 C01 H012 SING 47 M_CWB_00001 C01 H013 SING 48 M_CWB_00001 C05 H051 SING 49 M_CWB_00001 C05 H052 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CWB_00001 SMILES 'Cn1c2ccccc2c(n1)C(=O)NC3CC4CCCC(C3)N4C' M_CWB_00001 SMILES_CANONICAL 'Cn1c2ccccc2c(n1)C(=O)NC3C[C@H]4CCC[C@@H](C3)N4C' M_CWB_00001 InChI ;InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14- ; M_CWB_00001 InChIKey MFWNKCLOYSRHCJ-BTTYYORXSA-N # _pdbx_chem_comp_model_audit.model_id M_CWB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CXF_00001 # _pdbx_chem_comp_model.id M_CXF_00001 _pdbx_chem_comp_model.comp_id CXF # _pdbx_chem_comp_model_reference.model_id M_CXF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WOJHEJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CXF_00001 experiment_temperature 100.0 M_CXF_00001 publication_doi 10.1021/ja8047078 M_CXF_00001 r_factor 4.87 M_CXF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CXF_00001 C1 C 0 8.084 1.213 2.658 1 M_CXF_00001 C2 C 0 9.245 1.855 3.414 2 M_CXF_00001 C3 C 0 10.243 2.442 2.417 3 M_CXF_00001 C4 C 0 10.752 1.382 1.453 4 M_CXF_00001 C5 C 0 9.592 0.707 0.727 5 M_CXF_00001 C6 C 0 8.577 0.132 1.714 6 M_CXF_00001 N8 N 0 7.071 0.653 3.566 7 M_CXF_00001 C7 C 0 6.244 1.413 4.248 8 M_CXF_00001 O9 O 0 6.249 2.655 4.213 9 M_CXF_00001 H1 H 0 7.646 1.924 2.108 10 M_CXF_00001 H21 H 0 8.904 2.571 4.006 11 M_CXF_00001 H22 H 0 9.695 1.175 3.976 12 M_CXF_00001 H31 H 0 11.009 2.832 2.910 13 M_CXF_00001 H32 H 0 9.807 3.168 1.905 14 M_CXF_00001 H41 H 0 11.357 1.802 0.791 15 M_CXF_00001 H42 H 0 11.269 0.702 1.953 16 M_CXF_00001 H51 H 0 9.942 -0.021 0.155 17 M_CXF_00001 H52 H 0 9.143 1.367 0.141 18 M_CXF_00001 H61 H 0 7.811 -0.248 1.217 19 M_CXF_00001 H62 H 0 8.998 -0.596 2.236 20 M_CXF_00001 HN8 H 0 7.018 -0.221 3.657 21 M_CXF_00001 H7 H 0 5.600 0.987 4.801 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CXF_00001 C1 C2 SING 1 M_CXF_00001 C1 C6 SING 2 M_CXF_00001 C1 N8 SING 3 M_CXF_00001 C1 H1 SING 4 M_CXF_00001 C2 C3 SING 5 M_CXF_00001 C2 H21 SING 6 M_CXF_00001 C2 H22 SING 7 M_CXF_00001 C3 C4 SING 8 M_CXF_00001 C3 H31 SING 9 M_CXF_00001 C3 H32 SING 10 M_CXF_00001 C4 C5 SING 11 M_CXF_00001 C4 H41 SING 12 M_CXF_00001 C4 H42 SING 13 M_CXF_00001 C5 C6 SING 14 M_CXF_00001 C5 H51 SING 15 M_CXF_00001 C5 H52 SING 16 M_CXF_00001 C6 H61 SING 17 M_CXF_00001 C6 H62 SING 18 M_CXF_00001 N8 C7 SING 19 M_CXF_00001 N8 HN8 SING 20 M_CXF_00001 C7 O9 DOUB 21 M_CXF_00001 C7 H7 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CXF_00001 SMILES 'C1CCC(CC1)NC=O' M_CXF_00001 SMILES_CANONICAL 'C1CCC(CC1)NC=O' M_CXF_00001 InChI 'InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)' M_CXF_00001 InChIKey SWGXDLRCJNEEGZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CXF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CXL_00001 # _pdbx_chem_comp_model.id M_CXL_00001 _pdbx_chem_comp_model.comp_id CXL # _pdbx_chem_comp_model_reference.model_id M_CXL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BARSUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CXL_00001 experiment_temperature 295.0 M_CXL_00001 publication_doi '10.1016/S0020-1693(00)88565-5' M_CXL_00001 r_factor 3.38 M_CXL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CXL_00001 C1 C 0 1.774 6.231 6.484 1 M_CXL_00001 C2 C 0 0.656 6.198 7.490 2 M_CXL_00001 C3 C 0 0.103 7.597 7.740 3 M_CXL_00001 C4 C 0 -0.346 8.239 6.467 4 M_CXL_00001 C5 C 0 0.749 8.265 5.448 5 M_CXL_00001 C6 C 0 1.315 6.863 5.192 6 M_CXL_00001 O O 0 2.207 4.886 6.196 7 M_CXL_00001 H1 H 0 2.541 6.770 6.864 8 M_CXL_00001 H21 H 0 -0.100 5.615 6.987 9 M_CXL_00001 H22 H 0 1.020 5.865 8.258 10 M_CXL_00001 H31 H 0 -0.529 7.563 8.380 11 M_CXL_00001 H32 H 0 0.941 8.230 8.118 12 M_CXL_00001 H41 H 0 -1.154 7.699 6.129 13 M_CXL_00001 H42 H 0 -0.657 9.183 6.649 14 M_CXL_00001 H51 H 0 1.459 8.763 5.891 15 M_CXL_00001 H52 H 0 0.466 8.637 4.599 16 M_CXL_00001 H61 H 0 2.005 6.872 4.568 17 M_CXL_00001 H62 H 0 0.535 6.253 4.758 18 M_CXL_00001 HO H 0 2.737 4.786 6.864 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CXL_00001 C1 C2 SING 1 M_CXL_00001 C1 C6 SING 2 M_CXL_00001 C1 O SING 3 M_CXL_00001 C1 H1 SING 4 M_CXL_00001 C2 C3 SING 5 M_CXL_00001 C2 H21 SING 6 M_CXL_00001 C2 H22 SING 7 M_CXL_00001 C3 C4 SING 8 M_CXL_00001 C3 H31 SING 9 M_CXL_00001 C3 H32 SING 10 M_CXL_00001 C4 C5 SING 11 M_CXL_00001 C4 H41 SING 12 M_CXL_00001 C4 H42 SING 13 M_CXL_00001 C5 C6 SING 14 M_CXL_00001 C5 H51 SING 15 M_CXL_00001 C5 H52 SING 16 M_CXL_00001 C6 H61 SING 17 M_CXL_00001 C6 H62 SING 18 M_CXL_00001 O HO SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CXL_00001 SMILES 'C1CCC(CC1)O' M_CXL_00001 SMILES_CANONICAL 'C1CCC(CC1)O' M_CXL_00001 InChI InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 M_CXL_00001 InChIKey HPXRVTGHNJAIIH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CXL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CYH_00001 # _pdbx_chem_comp_model.id M_CYH_00001 _pdbx_chem_comp_model.comp_id CYH # _pdbx_chem_comp_model_reference.model_id M_CYH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VUPREE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CYH_00001 experiment_temperature 180.0 M_CYH_00001 publication_doi 10.1039/b914851e M_CYH_00001 r_factor 3.0 M_CYH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CYH_00001 C1 C 0 0.276 0.490 6.188 1 M_CYH_00001 O1 O 0 1.270 0.143 5.588 2 M_CYH_00001 C2 C 0 0.255 0.629 7.687 3 M_CYH_00001 C3 C 0 -0.432 1.903 8.148 4 M_CYH_00001 C4 C 0 -1.793 2.061 7.508 5 M_CYH_00001 C5 C 0 -1.674 2.061 5.988 6 M_CYH_00001 C6 C 0 -1.022 0.778 5.496 7 M_CYH_00001 H21 H 0 -0.269 -0.142 8.057 8 M_CYH_00001 H22 H 0 1.180 0.566 7.983 9 M_CYH_00001 H31 H 0 0.097 2.716 7.927 10 M_CYH_00001 H32 H 0 -0.487 1.886 9.106 11 M_CYH_00001 H41 H 0 -2.319 1.342 7.742 12 M_CYH_00001 H42 H 0 -2.170 2.873 7.807 13 M_CYH_00001 H51 H 0 -2.586 2.150 5.597 14 M_CYH_00001 H52 H 0 -1.076 2.830 5.681 15 M_CYH_00001 H61 H 0 -0.864 0.790 4.549 16 M_CYH_00001 H62 H 0 -1.589 0.080 5.663 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CYH_00001 C1 O1 DOUB 1 M_CYH_00001 C1 C2 SING 2 M_CYH_00001 C1 C6 SING 3 M_CYH_00001 C2 C3 SING 4 M_CYH_00001 C2 H21 SING 5 M_CYH_00001 C2 H22 SING 6 M_CYH_00001 C3 C4 SING 7 M_CYH_00001 C3 H31 SING 8 M_CYH_00001 C3 H32 SING 9 M_CYH_00001 C4 C5 SING 10 M_CYH_00001 C4 H41 SING 11 M_CYH_00001 C4 H42 SING 12 M_CYH_00001 C5 C6 SING 13 M_CYH_00001 C5 H51 SING 14 M_CYH_00001 C5 H52 SING 15 M_CYH_00001 C6 H61 SING 16 M_CYH_00001 C6 H62 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CYH_00001 SMILES 'C1CCC(=O)CC1' M_CYH_00001 SMILES_CANONICAL 'C1CCC(=O)CC1' M_CYH_00001 InChI InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 M_CYH_00001 InChIKey JHIVVAPYMSGYDF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CYH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CYN_00001 # _pdbx_chem_comp_model.id M_CYN_00001 _pdbx_chem_comp_model.comp_id CYN # _pdbx_chem_comp_model_reference.model_id M_CYN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MENYUA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CYN_00001 experiment_temperature 173.0 M_CYN_00001 publication_doi 10.1002/zaac.200600157 M_CYN_00001 r_factor 5.02 M_CYN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CYN_00001 C C -1 2.615 0.469 -1.440 1 M_CYN_00001 N N 0 2.681 1.241 -2.166 2 # _pdbx_chem_comp_model_bond.model_id M_CYN_00001 _pdbx_chem_comp_model_bond.atom_id_1 C _pdbx_chem_comp_model_bond.atom_id_2 N _pdbx_chem_comp_model_bond.value_order TRIP _pdbx_chem_comp_model_bond.ordinal_id 1 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CYN_00001 SMILES '[C-]#N' M_CYN_00001 SMILES_CANONICAL '[C-]#N' M_CYN_00001 InChI InChI=1S/CN/c1-2/q-1 M_CYN_00001 InChIKey XFXPMWWXUTWYJX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CYN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_CZM_00001 # _pdbx_chem_comp_model.id M_CZM_00001 _pdbx_chem_comp_model.comp_id CZM # _pdbx_chem_comp_model_reference.model_id M_CZM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEVREI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CZM_00001 experiment_temperature 295.0 M_CZM_00001 publication_doi 10.1107/S1600536807001122 M_CZM_00001 r_factor 5.72 M_CZM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CZM_00001 OA O 0 -1.532 3.512 6.693 1 M_CZM_00001 CA2 C 0 -2.666 3.960 7.274 2 M_CZM_00001 CA3 C 0 -2.724 3.987 8.678 3 M_CZM_00001 CA4 C 0 -3.892 4.433 9.277 4 M_CZM_00001 CA5 C 0 -4.995 4.860 8.531 5 M_CZM_00001 CA6 C 0 -4.927 4.836 7.149 6 M_CZM_00001 CA1 C 0 -3.767 4.388 6.502 7 M_CZM_00001 CA C 0 -3.730 4.368 5.050 8 M_CZM_00001 NA N 0 -2.687 3.982 4.399 9 M_CZM_00001 CC1 C 0 -2.761 3.948 2.988 10 M_CZM_00001 CC6 C 0 -3.848 3.356 2.336 11 M_CZM_00001 CC5 C 0 -3.907 3.349 0.946 12 M_CZM_00001 CC4 C 0 -2.886 3.931 0.203 13 M_CZM_00001 CC3 C 0 -1.785 4.486 0.842 14 M_CZM_00001 CC2 C 0 -1.699 4.486 2.239 15 M_CZM_00001 NB N 0 -0.633 5.043 2.978 16 M_CZM_00001 CB C 0 0.478 5.388 2.428 17 M_CZM_00001 CB1 C 0 1.574 5.919 3.217 18 M_CZM_00001 CB6 C 0 2.786 6.247 2.586 19 M_CZM_00001 CB5 C 0 3.866 6.692 3.326 20 M_CZM_00001 CB4 C 0 3.743 6.800 4.713 21 M_CZM_00001 CB3 C 0 2.562 6.499 5.376 22 M_CZM_00001 CB2 C 0 1.459 6.070 4.615 23 M_CZM_00001 OB O 0 0.308 5.802 5.269 24 M_CZM_00001 CB7 C 0 2.427 6.605 6.872 25 M_CZM_00001 CA7 C 0 -1.527 3.541 9.470 26 M_CZM_00001 HOA H 0 -1.677 3.587 5.758 27 M_CZM_00001 HA4 H 0 -3.943 4.449 10.205 28 M_CZM_00001 HA5 H 0 -5.765 5.156 8.958 29 M_CZM_00001 HA6 H 0 -5.656 5.120 6.645 30 M_CZM_00001 HA H 0 -4.482 4.643 4.576 31 M_CZM_00001 HC6 H 0 -4.531 2.966 2.832 32 M_CZM_00001 HC5 H 0 -4.630 2.955 0.513 33 M_CZM_00001 HC4 H 0 -2.941 3.948 -0.725 34 M_CZM_00001 HC3 H 0 -1.099 4.860 0.338 35 M_CZM_00001 HB H 0 0.581 5.294 1.509 36 M_CZM_00001 HB6 H 0 2.863 6.165 1.663 37 M_CZM_00001 HB5 H 0 4.666 6.916 2.905 38 M_CZM_00001 HB4 H 0 4.476 7.083 5.210 39 M_CZM_00001 HOB H 0 -0.250 5.529 4.620 40 M_CZM_00001 HB71 H 0 3.279 6.832 7.254 41 M_CZM_00001 HB72 H 0 2.132 5.763 7.227 42 M_CZM_00001 HB73 H 0 1.786 7.287 7.089 43 M_CZM_00001 HA71 H 0 -1.736 3.566 10.407 44 M_CZM_00001 HA72 H 0 -0.788 4.128 9.290 45 M_CZM_00001 HA73 H 0 -1.292 2.645 9.217 46 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CZM_00001 OA CA2 SING 1 M_CZM_00001 OA HOA SING 2 M_CZM_00001 CA2 CA3 DOUB 3 M_CZM_00001 CA2 CA1 SING 4 M_CZM_00001 CA3 CA4 SING 5 M_CZM_00001 CA3 CA7 SING 6 M_CZM_00001 CA4 CA5 DOUB 7 M_CZM_00001 CA4 HA4 SING 8 M_CZM_00001 CA5 CA6 SING 9 M_CZM_00001 CA5 HA5 SING 10 M_CZM_00001 CA6 CA1 DOUB 11 M_CZM_00001 CA6 HA6 SING 12 M_CZM_00001 CA1 CA SING 13 M_CZM_00001 CA NA DOUB 14 M_CZM_00001 CA HA SING 15 M_CZM_00001 NA CC1 SING 16 M_CZM_00001 CC1 CC6 DOUB 17 M_CZM_00001 CC1 CC2 SING 18 M_CZM_00001 CC6 CC5 SING 19 M_CZM_00001 CC6 HC6 SING 20 M_CZM_00001 CC5 CC4 DOUB 21 M_CZM_00001 CC5 HC5 SING 22 M_CZM_00001 CC4 CC3 SING 23 M_CZM_00001 CC4 HC4 SING 24 M_CZM_00001 CC3 CC2 DOUB 25 M_CZM_00001 CC3 HC3 SING 26 M_CZM_00001 CC2 NB SING 27 M_CZM_00001 NB CB DOUB 28 M_CZM_00001 CB CB1 SING 29 M_CZM_00001 CB HB SING 30 M_CZM_00001 CB1 CB6 DOUB 31 M_CZM_00001 CB1 CB2 SING 32 M_CZM_00001 CB6 CB5 SING 33 M_CZM_00001 CB6 HB6 SING 34 M_CZM_00001 CB5 CB4 DOUB 35 M_CZM_00001 CB5 HB5 SING 36 M_CZM_00001 CB4 CB3 SING 37 M_CZM_00001 CB4 HB4 SING 38 M_CZM_00001 CB3 CB2 DOUB 39 M_CZM_00001 CB3 CB7 SING 40 M_CZM_00001 CB2 OB SING 41 M_CZM_00001 OB HOB SING 42 M_CZM_00001 CB7 HB71 SING 43 M_CZM_00001 CB7 HB72 SING 44 M_CZM_00001 CB7 HB73 SING 45 M_CZM_00001 CA7 HA71 SING 46 M_CZM_00001 CA7 HA72 SING 47 M_CZM_00001 CA7 HA73 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CZM_00001 SMILES 'Cc1cccc(c1O)C=Nc2ccccc2N=Cc3cccc(c3O)C' M_CZM_00001 SMILES_CANONICAL 'Cc1c(c(ccc1)/C=N/c2c(cccc2)/N=C/c3c(c(ccc3)C)O)O' M_CZM_00001 InChI ;InChI=1S/C22H20N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h3-14,25-26H,1-2H3/b23-13+,24-14+ ; M_CZM_00001 InChIKey DNVUYVBRNCWGAK-RNIAWFEPSA-N # _pdbx_chem_comp_model_audit.model_id M_CZM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_D10_00001 # _pdbx_chem_comp_model.id M_D10_00001 _pdbx_chem_comp_model.comp_id D10 # _pdbx_chem_comp_model_reference.model_id M_D10_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PAXGEB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_D10_00001 experiment_temperature 163.0 M_D10_00001 publication_doi 10.1021/om0503904 M_D10_00001 r_factor 4.82 M_D10_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_D10_00001 C1 C 0 -4.668 1.367 11.914 1 M_D10_00001 C2 C 0 -4.248 2.841 11.775 2 M_D10_00001 C3 C 0 -2.734 3.103 11.857 3 M_D10_00001 C4 C 0 -2.386 4.603 11.794 4 M_D10_00001 C5 C 0 -0.925 5.038 12.013 5 M_D10_00001 C6 C 0 -0.359 6.469 11.979 6 M_D10_00001 C7 C 0 1.102 6.904 12.197 7 M_D10_00001 C8 C 0 1.449 8.403 12.135 8 M_D10_00001 C9 C 0 2.964 8.666 12.217 9 M_D10_00001 C10 C 0 3.384 10.140 12.077 10 M_D10_00001 H11 H 0 -5.642 1.296 11.835 11 M_D10_00001 H12 H 0 -4.385 1.028 12.790 12 M_D10_00001 H13 H 0 -4.244 0.838 11.207 13 M_D10_00001 H21 H 0 -4.580 3.180 10.907 14 M_D10_00001 H22 H 0 -4.695 3.362 12.490 15 M_D10_00001 H31 H 0 -2.385 2.725 12.701 16 M_D10_00001 H32 H 0 -2.284 2.636 11.108 17 M_D10_00001 H41 H 0 -2.669 4.940 10.907 18 M_D10_00001 H42 H 0 -2.941 5.066 12.471 19 M_D10_00001 H51 H 0 -0.396 4.528 11.351 20 M_D10_00001 H52 H 0 -0.673 4.676 12.900 21 M_D10_00001 H61 H 0 -0.612 6.830 11.091 22 M_D10_00001 H62 H 0 -0.888 6.979 12.641 23 M_D10_00001 H71 H 0 1.656 6.440 11.521 24 M_D10_00001 H72 H 0 1.385 6.567 13.085 25 M_D10_00001 H81 H 0 1.000 8.870 12.884 26 M_D10_00001 H82 H 0 1.100 8.782 11.290 27 M_D10_00001 H91 H 0 3.411 8.144 11.502 28 M_D10_00001 H92 H 0 3.295 8.326 13.085 29 M_D10_00001 H101 H 0 4.358 10.211 12.157 30 M_D10_00001 H102 H 0 3.101 10.479 11.202 31 M_D10_00001 H103 H 0 2.959 10.669 12.785 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_D10_00001 C1 C2 SING 1 M_D10_00001 C1 H11 SING 2 M_D10_00001 C1 H12 SING 3 M_D10_00001 C1 H13 SING 4 M_D10_00001 C2 C3 SING 5 M_D10_00001 C2 H21 SING 6 M_D10_00001 C2 H22 SING 7 M_D10_00001 C3 C4 SING 8 M_D10_00001 C3 H31 SING 9 M_D10_00001 C3 H32 SING 10 M_D10_00001 C4 C5 SING 11 M_D10_00001 C4 H41 SING 12 M_D10_00001 C4 H42 SING 13 M_D10_00001 C5 C6 SING 14 M_D10_00001 C5 H51 SING 15 M_D10_00001 C5 H52 SING 16 M_D10_00001 C6 C7 SING 17 M_D10_00001 C6 H61 SING 18 M_D10_00001 C6 H62 SING 19 M_D10_00001 C7 C8 SING 20 M_D10_00001 C7 H71 SING 21 M_D10_00001 C7 H72 SING 22 M_D10_00001 C8 C9 SING 23 M_D10_00001 C8 H81 SING 24 M_D10_00001 C8 H82 SING 25 M_D10_00001 C9 C10 SING 26 M_D10_00001 C9 H91 SING 27 M_D10_00001 C9 H92 SING 28 M_D10_00001 C10 H101 SING 29 M_D10_00001 C10 H102 SING 30 M_D10_00001 C10 H103 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_D10_00001 SMILES CCCCCCCCCC M_D10_00001 SMILES_CANONICAL CCCCCCCCCC M_D10_00001 InChI InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 M_D10_00001 InChIKey DIOQZVSQGTUSAI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_D10_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_D12_00001 # _pdbx_chem_comp_model.id M_D12_00001 _pdbx_chem_comp_model.comp_id D12 # _pdbx_chem_comp_model_reference.model_id M_D12_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AHAQUV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_D12_00001 experiment_temperature 294.0 M_D12_00001 publication_doi '10.1016/S0020-1693(02)01087-3' M_D12_00001 r_factor 4.6 M_D12_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_D12_00001 C1 C 0 1.762 3.265 11.248 1 M_D12_00001 C2 C 0 0.859 2.482 10.467 2 M_D12_00001 C3 C 0 -0.126 3.016 9.714 3 M_D12_00001 C4 C 0 -1.196 2.282 8.804 4 M_D12_00001 C5 C 0 -1.905 2.816 7.754 5 M_D12_00001 C6 C 0 -2.879 1.982 6.912 6 M_D12_00001 C7 C 0 -3.394 2.499 5.695 7 M_D12_00001 C8 C 0 -4.303 1.833 4.891 8 M_D12_00001 C9 C 0 -4.959 2.449 3.684 9 M_D12_00001 C10 C 0 -5.758 1.883 2.889 10 M_D12_00001 C11 C 0 -6.503 2.482 1.496 11 M_D12_00001 C12 C 0 -6.933 3.499 1.803 12 M_D12_00001 H11 H 0 2.362 2.679 11.698 13 M_D12_00001 H12 H 0 2.241 3.847 10.683 14 M_D12_00001 H13 H 0 1.269 3.763 11.888 15 M_D12_00001 H21 H 0 1.395 1.981 9.870 16 M_D12_00001 H22 H 0 0.421 1.899 11.077 17 M_D12_00001 H31 H 0 -0.646 3.525 10.326 18 M_D12_00001 H32 H 0 0.326 3.604 9.120 19 M_D12_00001 H41 H 0 -1.858 1.969 9.411 20 M_D12_00001 H42 H 0 -0.731 1.536 8.438 21 M_D12_00001 H51 H 0 -2.401 3.532 8.113 22 M_D12_00001 H52 H 0 -1.249 3.145 7.146 23 M_D12_00001 H61 H 0 -3.632 1.804 7.469 24 M_D12_00001 H62 H 0 -2.443 1.169 6.702 25 M_D12_00001 H71 H 0 -3.811 3.317 5.917 26 M_D12_00001 H72 H 0 -2.638 2.656 5.148 27 M_D12_00001 H81 H 0 -5.008 1.554 5.463 28 M_D12_00001 H82 H 0 -3.843 1.058 4.568 29 M_D12_00001 H91 H 0 -5.439 3.200 4.025 30 M_D12_00001 H92 H 0 -4.243 2.757 3.139 31 M_D12_00001 H101 H 0 -6.481 1.616 3.440 32 M_D12_00001 H102 H 0 -5.281 1.123 2.588 33 M_D12_00001 H111 H 0 -5.867 2.592 0.797 34 M_D12_00001 H112 H 0 -7.188 1.893 1.207 35 M_D12_00001 H121 H 0 -7.379 3.892 1.072 36 M_D12_00001 H122 H 0 -7.561 3.360 2.517 37 M_D12_00001 H123 H 0 -6.239 4.062 2.109 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_D12_00001 C1 C2 SING 1 M_D12_00001 C1 H11 SING 2 M_D12_00001 C1 H12 SING 3 M_D12_00001 C1 H13 SING 4 M_D12_00001 C2 C3 SING 5 M_D12_00001 C2 H21 SING 6 M_D12_00001 C2 H22 SING 7 M_D12_00001 C3 C4 SING 8 M_D12_00001 C3 H31 SING 9 M_D12_00001 C3 H32 SING 10 M_D12_00001 C4 C5 SING 11 M_D12_00001 C4 H41 SING 12 M_D12_00001 C4 H42 SING 13 M_D12_00001 C5 C6 SING 14 M_D12_00001 C5 H51 SING 15 M_D12_00001 C5 H52 SING 16 M_D12_00001 C6 C7 SING 17 M_D12_00001 C6 H61 SING 18 M_D12_00001 C6 H62 SING 19 M_D12_00001 C7 C8 SING 20 M_D12_00001 C7 H71 SING 21 M_D12_00001 C7 H72 SING 22 M_D12_00001 C8 C9 SING 23 M_D12_00001 C8 H81 SING 24 M_D12_00001 C8 H82 SING 25 M_D12_00001 C9 C10 SING 26 M_D12_00001 C9 H91 SING 27 M_D12_00001 C9 H92 SING 28 M_D12_00001 C10 C11 SING 29 M_D12_00001 C10 H101 SING 30 M_D12_00001 C10 H102 SING 31 M_D12_00001 C11 C12 SING 32 M_D12_00001 C11 H111 SING 33 M_D12_00001 C11 H112 SING 34 M_D12_00001 C12 H121 SING 35 M_D12_00001 C12 H122 SING 36 M_D12_00001 C12 H123 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_D12_00001 SMILES CCCCCCCCCCCC M_D12_00001 SMILES_CANONICAL CCCCCCCCCCCC M_D12_00001 InChI InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 M_D12_00001 InChIKey SNRUBQQJIBEYMU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_D12_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_D3M_00001 # _pdbx_chem_comp_model.id M_D3M_00001 _pdbx_chem_comp_model.comp_id D3M # _pdbx_chem_comp_model_reference.model_id M_D3M_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CITKEV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_D3M_00001 experiment_temperature 295.0 M_D3M_00001 publication_doi 10.1071/CH9832175 M_D3M_00001 r_factor 3.4 M_D3M_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_D3M_00001 CL1 CL 0 -0.066 3.437 4.832 1 M_D3M_00001 CL2 CL 0 3.162 8.182 7.182 2 M_D3M_00001 C1 C 0 0.879 6.760 6.802 3 M_D3M_00001 O1 O 0 -0.230 8.807 7.070 4 M_D3M_00001 C2 C 0 2.231 6.883 6.497 5 M_D3M_00001 O2 O 0 -0.006 7.523 8.852 6 M_D3M_00001 C3 C 0 2.884 5.954 5.705 7 M_D3M_00001 O3 O 0 -1.167 5.632 6.527 8 M_D3M_00001 C4 C 0 2.158 4.896 5.196 9 M_D3M_00001 C5 C 0 0.818 4.765 5.480 10 M_D3M_00001 C6 C 0 0.181 5.688 6.271 11 M_D3M_00001 C7 C 0 0.160 7.749 7.674 12 M_D3M_00001 C8 C 0 -1.543 4.679 7.559 13 M_D3M_00001 HO1 H 0 -0.555 9.435 7.571 14 M_D3M_00001 H3 H 0 3.787 6.100 5.536 15 M_D3M_00001 H4 H 0 2.666 4.232 4.615 16 M_D3M_00001 H8 H 0 -1.275 5.020 8.458 17 M_D3M_00001 H8A H 0 -1.030 3.959 7.449 18 M_D3M_00001 H8B H 0 -2.403 4.767 7.650 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_D3M_00001 C5 CL1 SING 1 M_D3M_00001 CL2 C2 SING 2 M_D3M_00001 C7 C1 SING 3 M_D3M_00001 C2 C1 DOUB 4 M_D3M_00001 C1 C6 SING 5 M_D3M_00001 C7 O1 SING 6 M_D3M_00001 O1 HO1 SING 7 M_D3M_00001 C2 C3 SING 8 M_D3M_00001 O2 C7 DOUB 9 M_D3M_00001 C3 C4 DOUB 10 M_D3M_00001 C3 H3 SING 11 M_D3M_00001 C6 O3 SING 12 M_D3M_00001 O3 C8 SING 13 M_D3M_00001 C4 C5 SING 14 M_D3M_00001 C4 H4 SING 15 M_D3M_00001 C6 C5 DOUB 16 M_D3M_00001 C8 H8 SING 17 M_D3M_00001 C8 H8A SING 18 M_D3M_00001 C8 H8B SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_D3M_00001 SMILES 'COc1c(ccc(c1C(=O)O)Cl)Cl' M_D3M_00001 SMILES_CANONICAL 'COc1c(ccc(c1C(=O)O)Cl)Cl' M_D3M_00001 InChI 'InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)' M_D3M_00001 InChIKey IWEDIXLBFLAXBO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_D3M_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_D3O_00001 # _pdbx_chem_comp_model.id M_D3O_00001 _pdbx_chem_comp_model.comp_id D3O # _pdbx_chem_comp_model_reference.model_id M_D3O_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TOLSAM03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_D3O_00001 experiment_temperature 295.0 M_D3O_00001 publication_doi 10.1063/1.1680730 M_D3O_00001 r_factor 5.3 M_D3O_00001 all_atoms_have_sites Y M_D3O_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_D3O_00001 O O 1 -1.301 1.854 0.182 1 M_D3O_00001 D1 D 0 -2.014 1.565 0.840 2 M_D3O_00001 D2 D 0 -1.183 1.158 -0.535 3 M_D3O_00001 D3 D 0 -0.426 1.991 0.685 4 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_D3O_00001 O D1 SING 1 M_D3O_00001 O D2 SING 2 M_D3O_00001 O D3 SING 3 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_D3O_00001 SMILES '[OH3+]' M_D3O_00001 SMILES_CANONICAL '[2H][O+]([2H])[2H]' M_D3O_00001 InChI InChI=1S/H2O/h1H2/p+1/i/hD3 M_D3O_00001 InChIKey XLYOFNOQVPJJNP-ZRLBSURWSA-O # _pdbx_chem_comp_model_audit.model_id M_D3O_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_D4G_00001 # _pdbx_chem_comp_model.id M_D4G_00001 _pdbx_chem_comp_model.comp_id D4G # _pdbx_chem_comp_model_reference.model_id M_D4G_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XIWNAS01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_D4G_00001 experiment_temperature 120.0 M_D4G_00001 publication_doi 10.1021/cm048640e M_D4G_00001 r_factor 2.72 M_D4G_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_D4G_00001 C3 C 0 6.556 4.180 15.122 1 M_D4G_00001 C2 C 0 6.332 3.199 16.086 2 M_D4G_00001 N_1 N 0 5.116 2.816 16.499 3 M_D4G_00001 C1 C 0 4.074 3.435 15.937 4 M_D4G_00001 C5 C 0 4.188 4.424 14.966 5 M_D4G_00001 C4 C 0 5.451 4.797 14.547 6 M_D4G_00001 S_1 S 0 5.545 6.080 13.315 7 M_D4G_00001 S_2 S 0 7.495 6.080 12.723 8 M_D4G_00001 C6 C 0 7.589 4.797 11.491 9 M_D4G_00001 C7 C 0 6.484 4.180 10.917 10 M_D4G_00001 C8 C 0 6.708 3.199 9.952 11 M_D4G_00001 N_2 N 0 7.924 2.816 9.540 12 M_D4G_00001 C9 C 0 8.966 3.435 10.102 13 M_D4G_00001 C10 C 0 8.852 4.424 11.072 14 M_D4G_00001 H3 H 0 7.407 4.436 14.887 15 M_D4G_00001 H2 H 0 7.074 2.816 16.521 16 M_D4G_00001 H1 H 0 3.169 3.162 16.227 17 M_D4G_00001 H5 H 0 3.377 4.765 14.616 18 M_D4G_00001 H7 H 0 5.633 4.436 11.151 19 M_D4G_00001 H8 H 0 5.966 2.816 9.518 20 M_D4G_00001 H9 H 0 9.871 3.162 9.811 21 M_D4G_00001 H10 H 0 9.663 4.765 11.422 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_D4G_00001 C3 C2 SING 1 M_D4G_00001 C3 C4 DOUB 2 M_D4G_00001 C3 H3 SING 3 M_D4G_00001 C2 N_1 DOUB 4 M_D4G_00001 C2 H2 SING 5 M_D4G_00001 N_1 C1 SING 6 M_D4G_00001 C1 C5 DOUB 7 M_D4G_00001 C1 H1 SING 8 M_D4G_00001 C5 C4 SING 9 M_D4G_00001 C5 H5 SING 10 M_D4G_00001 C4 S_1 SING 11 M_D4G_00001 S_1 S_2 SING 12 M_D4G_00001 S_2 C6 SING 13 M_D4G_00001 C6 C7 SING 14 M_D4G_00001 C6 C10 DOUB 15 M_D4G_00001 C7 C8 DOUB 16 M_D4G_00001 C7 H7 SING 17 M_D4G_00001 C8 N_2 SING 18 M_D4G_00001 C8 H8 SING 19 M_D4G_00001 N_2 C9 DOUB 20 M_D4G_00001 C9 C10 SING 21 M_D4G_00001 C9 H9 SING 22 M_D4G_00001 C10 H10 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_D4G_00001 SMILES c1cnccc1SSc2ccncc2 M_D4G_00001 SMILES_CANONICAL c1cnccc1SSc2ccncc2 M_D4G_00001 InChI 'InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H' M_D4G_00001 InChIKey UHBAPGWWRFVTFS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_D4G_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DA1_00001 # _pdbx_chem_comp_model.id M_DA1_00001 _pdbx_chem_comp_model.comp_id DA1 # _pdbx_chem_comp_model_reference.model_id M_DA1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EFARIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DA1_00001 experiment_temperature 296.0 M_DA1_00001 publication_doi 10.1107/S1600536812046260 M_DA1_00001 r_factor 4.15 M_DA1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DA1_00001 N1 N 0 5.270 3.616 4.589 1 M_DA1_00001 C7 C 0 4.166 4.266 4.983 2 M_DA1_00001 N2 N 0 4.147 4.754 6.286 3 M_DA1_00001 C2 C 0 3.102 4.523 4.099 4 M_DA1_00001 C3 C 0 3.205 4.106 2.789 5 M_DA1_00001 C5 C 0 4.359 3.440 2.358 6 M_DA1_00001 N3 N 0 4.452 2.970 1.018 7 M_DA1_00001 C4 C 0 5.353 3.222 3.299 8 M_DA1_00001 HN21 H 0 4.705 4.358 6.828 9 M_DA1_00001 HN22 H 0 3.348 4.815 6.645 10 M_DA1_00001 H2 H 0 2.340 4.967 4.395 11 M_DA1_00001 H3 H 0 2.509 4.266 2.192 12 M_DA1_00001 HN31 H 0 5.218 2.515 0.897 13 M_DA1_00001 HN32 H 0 4.396 3.644 0.431 14 M_DA1_00001 H4 H 0 6.123 2.779 3.027 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DA1_00001 N1 C7 DOUB 1 M_DA1_00001 N1 C4 SING 2 M_DA1_00001 C7 N2 SING 3 M_DA1_00001 C7 C2 SING 4 M_DA1_00001 N2 HN21 SING 5 M_DA1_00001 N2 HN22 SING 6 M_DA1_00001 C2 C3 DOUB 7 M_DA1_00001 C2 H2 SING 8 M_DA1_00001 C3 C5 SING 9 M_DA1_00001 C3 H3 SING 10 M_DA1_00001 C5 N3 SING 11 M_DA1_00001 C5 C4 DOUB 12 M_DA1_00001 N3 HN31 SING 13 M_DA1_00001 N3 HN32 SING 14 M_DA1_00001 C4 H4 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DA1_00001 SMILES 'c1cc(ncc1N)N' M_DA1_00001 SMILES_CANONICAL 'c1cc(ncc1N)N' M_DA1_00001 InChI 'InChI=1S/C5H7N3/c6-4-1-2-5(7)8-3-4/h1-3H,6H2,(H2,7,8)' M_DA1_00001 InChIKey MIROPXUFDXCYLG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DA1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DAO_00001 # _pdbx_chem_comp_model.id M_DAO_00001 _pdbx_chem_comp_model.comp_id DAO # _pdbx_chem_comp_model_reference.model_id M_DAO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QESWER # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DAO_00001 experiment_temperature 150.0 M_DAO_00001 publication_doi None M_DAO_00001 r_factor 5.48 M_DAO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DAO_00001 O1 O 0 4.054 14.894 16.152 1 M_DAO_00001 O2 O 0 3.383 12.759 16.342 2 M_DAO_00001 C1 C 0 3.721 13.963 16.830 3 M_DAO_00001 C2 C 0 3.671 13.950 18.327 4 M_DAO_00001 C3 C 0 3.773 15.264 19.041 5 M_DAO_00001 C4 C 0 3.799 15.069 20.546 6 M_DAO_00001 C5 C 0 3.779 16.332 21.390 7 M_DAO_00001 C6 C 0 3.842 16.066 22.880 8 M_DAO_00001 C7 C 0 3.764 17.292 23.757 9 M_DAO_00001 C8 C 0 3.854 17.025 25.246 10 M_DAO_00001 C9 C 0 3.772 18.256 26.116 11 M_DAO_00001 C10 C 0 3.885 18.007 27.608 12 M_DAO_00001 C11 C 0 3.789 19.252 28.456 13 M_DAO_00001 C12 C 0 3.907 19.009 29.952 14 M_DAO_00001 HO2 H 0 3.476 12.687 15.380 15 M_DAO_00001 H21 H 0 4.405 13.371 18.649 16 M_DAO_00001 H22 H 0 2.820 13.523 18.597 17 M_DAO_00001 H31 H 0 3.000 15.833 18.795 18 M_DAO_00001 H32 H 0 4.598 15.730 18.757 19 M_DAO_00001 H41 H 0 4.614 14.556 20.776 20 M_DAO_00001 H42 H 0 3.019 14.515 20.800 21 M_DAO_00001 H51 H 0 2.951 16.837 21.191 22 M_DAO_00001 H52 H 0 4.547 16.900 21.135 23 M_DAO_00001 H61 H 0 3.098 15.459 23.120 24 M_DAO_00001 H62 H 0 4.689 15.592 23.078 25 M_DAO_00001 H71 H 0 4.498 17.906 23.502 26 M_DAO_00001 H72 H 0 2.909 17.755 23.573 27 M_DAO_00001 H81 H 0 3.122 16.410 25.502 28 M_DAO_00001 H82 H 0 4.710 16.564 25.431 29 M_DAO_00001 H91 H 0 4.494 18.877 25.846 30 M_DAO_00001 H92 H 0 2.910 18.708 25.936 31 M_DAO_00001 H101 H 0 3.167 17.382 27.879 32 M_DAO_00001 H102 H 0 4.752 17.564 27.790 33 M_DAO_00001 H111 H 0 4.506 19.878 28.181 34 M_DAO_00001 H112 H 0 2.921 19.692 28.275 35 M_DAO_00001 H121 H 0 3.834 19.862 30.426 36 M_DAO_00001 H122 H 0 4.775 18.598 30.148 37 M_DAO_00001 H123 H 0 3.188 18.410 30.242 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DAO_00001 O1 C1 DOUB 1 M_DAO_00001 O2 C1 SING 2 M_DAO_00001 O2 HO2 SING 3 M_DAO_00001 C1 C2 SING 4 M_DAO_00001 C2 C3 SING 5 M_DAO_00001 C2 H21 SING 6 M_DAO_00001 C2 H22 SING 7 M_DAO_00001 C3 C4 SING 8 M_DAO_00001 C3 H31 SING 9 M_DAO_00001 C3 H32 SING 10 M_DAO_00001 C4 C5 SING 11 M_DAO_00001 C4 H41 SING 12 M_DAO_00001 C4 H42 SING 13 M_DAO_00001 C5 C6 SING 14 M_DAO_00001 C5 H51 SING 15 M_DAO_00001 C5 H52 SING 16 M_DAO_00001 C6 C7 SING 17 M_DAO_00001 C6 H61 SING 18 M_DAO_00001 C6 H62 SING 19 M_DAO_00001 C7 C8 SING 20 M_DAO_00001 C7 H71 SING 21 M_DAO_00001 C7 H72 SING 22 M_DAO_00001 C8 C9 SING 23 M_DAO_00001 C8 H81 SING 24 M_DAO_00001 C8 H82 SING 25 M_DAO_00001 C9 C10 SING 26 M_DAO_00001 C9 H91 SING 27 M_DAO_00001 C9 H92 SING 28 M_DAO_00001 C10 C11 SING 29 M_DAO_00001 C10 H101 SING 30 M_DAO_00001 C10 H102 SING 31 M_DAO_00001 C11 C12 SING 32 M_DAO_00001 C11 H111 SING 33 M_DAO_00001 C11 H112 SING 34 M_DAO_00001 C12 H121 SING 35 M_DAO_00001 C12 H122 SING 36 M_DAO_00001 C12 H123 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DAO_00001 SMILES 'CCCCCCCCCCCC(=O)O' M_DAO_00001 SMILES_CANONICAL 'CCCCCCCCCCCC(=O)O' M_DAO_00001 InChI 'InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)' M_DAO_00001 InChIKey POULHZVOKOAJMA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DAO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DBE_00001 # _pdbx_chem_comp_model.id M_DBE_00001 _pdbx_chem_comp_model.comp_id DBE # _pdbx_chem_comp_model_reference.model_id M_DBE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KAXWAJ02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DBE_00001 experiment_temperature 20.0 M_DBE_00001 publication_doi '10.1016/S1463-0184(99)00002-7' M_DBE_00001 r_factor 3.72 M_DBE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DBE_00001 C5 C 0 -1.651 6.773 -1.562 1 M_DBE_00001 C4 C 0 -1.739 5.959 -2.666 2 M_DBE_00001 C10 C 0 -0.266 4.357 -1.630 3 M_DBE_00001 C1 C 0 -0.160 5.172 -0.522 4 M_DBE_00001 C6 C 0 -0.843 6.399 -0.479 5 M_DBE_00001 C12 C 0 -1.049 4.734 -2.735 6 M_DBE_00001 O10 O 0 -1.522 4.532 -5.024 7 M_DBE_00001 C11 C 0 -1.114 3.978 -4.000 8 M_DBE_00001 C13 C 0 -0.642 2.560 -4.095 9 M_DBE_00001 C18 C 0 -0.042 2.170 -5.277 10 M_DBE_00001 C17 C 0 0.426 0.875 -5.467 11 M_DBE_00001 C16 C 0 0.272 -0.069 -4.440 12 M_DBE_00001 C15 C 0 -0.360 0.298 -3.274 13 M_DBE_00001 C14 C 0 -0.817 1.606 -3.087 14 M_DBE_00001 O23 O 0 -0.739 7.248 0.566 15 M_DBE_00001 O24 O 0 0.705 -1.348 -4.564 16 M_DBE_00001 H1 H 0 0.372 4.901 0.238 17 M_DBE_00001 H10 H 0 0.234 3.504 -1.637 18 M_DBE_00001 H4 H 0 -2.225 6.236 -3.443 19 M_DBE_00001 H5 H 0 -2.111 7.638 -1.552 20 M_DBE_00001 H23 H 0 0.108 7.175 0.910 21 M_DBE_00001 H14 H 0 -1.254 1.826 -2.287 22 M_DBE_00001 H18 H 0 0.067 2.812 -6.003 23 M_DBE_00001 H15 H 0 -0.474 -0.370 -2.575 24 M_DBE_00001 H17 H 0 0.824 0.656 -6.264 25 M_DBE_00001 H24 H 0 1.227 -1.478 -5.329 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DBE_00001 C1 C6 DOUB 1 M_DBE_00001 C1 C10 SING 2 M_DBE_00001 C4 C5 DOUB 3 M_DBE_00001 C4 C12 SING 4 M_DBE_00001 C5 C6 SING 5 M_DBE_00001 C6 O23 SING 6 M_DBE_00001 O10 C11 DOUB 7 M_DBE_00001 C11 C12 SING 8 M_DBE_00001 C11 C13 SING 9 M_DBE_00001 C12 C10 DOUB 10 M_DBE_00001 C13 C14 DOUB 11 M_DBE_00001 C13 C18 SING 12 M_DBE_00001 C14 C15 SING 13 M_DBE_00001 C15 C16 DOUB 14 M_DBE_00001 C16 C17 SING 15 M_DBE_00001 C16 O24 SING 16 M_DBE_00001 C17 C18 DOUB 17 M_DBE_00001 C1 H1 SING 18 M_DBE_00001 C10 H10 SING 19 M_DBE_00001 C4 H4 SING 20 M_DBE_00001 C5 H5 SING 21 M_DBE_00001 O23 H23 SING 22 M_DBE_00001 C14 H14 SING 23 M_DBE_00001 C18 H18 SING 24 M_DBE_00001 C15 H15 SING 25 M_DBE_00001 C17 H17 SING 26 M_DBE_00001 O24 H24 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DBE_00001 SMILES 'c1cc(ccc1C(=O)c2ccc(cc2)O)O' M_DBE_00001 SMILES_CANONICAL 'c1cc(ccc1C(=O)c2ccc(cc2)O)O' M_DBE_00001 InChI 'InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H' M_DBE_00001 InChIKey RXNYJUSEXLAVNQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DBE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DBH_00001 # _pdbx_chem_comp_model.id M_DBH_00001 _pdbx_chem_comp_model.comp_id DBH # _pdbx_chem_comp_model_reference.model_id M_DBH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CACDAM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DBH_00001 experiment_temperature 296.0 M_DBH_00001 publication_doi 10.1107/S1600536801018682 M_DBH_00001 r_factor 4.4 M_DBH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DBH_00001 O17 O 0 1.239 4.372 2.211 1 M_DBH_00001 C21 C 0 2.092 3.642 2.886 2 M_DBH_00001 O9 O 0 1.826 3.155 3.993 3 M_DBH_00001 C18 C 0 3.383 3.436 2.220 4 M_DBH_00001 C15 C 0 3.650 4.031 0.980 5 M_DBH_00001 C12 C 0 4.873 3.848 0.373 6 M_DBH_00001 C3 C 0 4.359 2.644 2.831 7 M_DBH_00001 O3 O 0 4.201 1.999 4.017 8 M_DBH_00001 C6 C 0 5.598 2.488 2.201 9 M_DBH_00001 C9 C 0 5.848 3.081 0.985 10 M_DBH_00001 O6 O 0 6.592 1.747 2.789 11 M_DBH_00001 HO17 H 0 0.487 4.399 2.583 12 M_DBH_00001 HC15 H 0 3.007 4.536 0.568 13 M_DBH_00001 HC12 H 0 5.046 4.244 -0.437 14 M_DBH_00001 HO3 H 0 3.298 2.226 4.315 15 M_DBH_00001 HC9 H 0 6.660 2.958 0.566 16 M_DBH_00001 HO6 H 0 6.331 1.476 3.584 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DBH_00001 O17 C21 SING 1 M_DBH_00001 O17 HO17 SING 2 M_DBH_00001 C21 O9 DOUB 3 M_DBH_00001 C21 C18 SING 4 M_DBH_00001 C18 C15 DOUB 5 M_DBH_00001 C18 C3 SING 6 M_DBH_00001 C15 C12 SING 7 M_DBH_00001 C15 HC15 SING 8 M_DBH_00001 C12 C9 DOUB 9 M_DBH_00001 C12 HC12 SING 10 M_DBH_00001 C3 O3 SING 11 M_DBH_00001 C3 C6 DOUB 12 M_DBH_00001 O3 HO3 SING 13 M_DBH_00001 C6 C9 SING 14 M_DBH_00001 C6 O6 SING 15 M_DBH_00001 C9 HC9 SING 16 M_DBH_00001 O6 HO6 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DBH_00001 SMILES 'c1cc(c(c(c1)O)O)C(=O)O' M_DBH_00001 SMILES_CANONICAL 'c1cc(c(c(c1)O)O)C(=O)O' M_DBH_00001 InChI 'InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)' M_DBH_00001 InChIKey GLDQAMYCGOIJDV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DBH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DBJ_00001 # _pdbx_chem_comp_model.id M_DBJ_00001 _pdbx_chem_comp_model.comp_id DBJ # _pdbx_chem_comp_model_reference.model_id M_DBJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EPAFUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DBJ_00001 experiment_temperature 120.0 M_DBJ_00001 publication_doi 10.3737/ecrystals.chem.soton.ac.uk/375 M_DBJ_00001 r_factor 9.38 M_DBJ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DBJ_00001 O1 O 0 0.162 -0.672 7.006 1 M_DBJ_00001 C2 C 0 -0.048 0.627 6.422 2 M_DBJ_00001 C3 C 0 0.047 0.608 4.914 3 M_DBJ_00001 C4 C 0 -0.932 -0.008 4.152 4 M_DBJ_00001 O5 O 0 -2.004 -0.559 4.827 5 M_DBJ_00001 C5 C 0 -3.140 -0.804 3.961 6 M_DBJ_00001 C7 C 0 -2.718 -1.437 2.702 7 M_DBJ_00001 O8 O 0 -1.786 -0.647 1.974 8 M_DBJ_00001 C9 C 0 -0.848 -0.035 2.770 9 M_DBJ_00001 C10 C 0 0.222 0.574 2.133 10 M_DBJ_00001 C11 C 0 1.218 1.166 2.873 11 M_DBJ_00001 C12 C 0 1.144 1.185 4.261 12 M_DBJ_00001 H1 H 0 0.942 -0.806 6.731 13 M_DBJ_00001 H2 H 0 0.627 1.256 6.782 14 M_DBJ_00001 H3 H 0 -0.943 0.960 6.685 15 M_DBJ_00001 H4 H 0 -3.593 0.054 3.764 16 M_DBJ_00001 H5 H 0 -3.788 -1.392 4.425 17 M_DBJ_00001 H6 H 0 -2.309 -2.315 2.905 18 M_DBJ_00001 H7 H 0 -3.516 -1.597 2.138 19 M_DBJ_00001 H8 H 0 0.268 0.583 1.182 20 M_DBJ_00001 H9 H 0 1.960 1.566 2.434 21 M_DBJ_00001 H10 H 0 1.839 1.590 4.767 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DBJ_00001 C7 C5 SING 1 M_DBJ_00001 C7 O8 SING 2 M_DBJ_00001 C5 O5 SING 3 M_DBJ_00001 O8 C9 SING 4 M_DBJ_00001 O5 C4 SING 5 M_DBJ_00001 C9 C4 DOUB 6 M_DBJ_00001 C9 C10 SING 7 M_DBJ_00001 C4 C3 SING 8 M_DBJ_00001 C10 C11 DOUB 9 M_DBJ_00001 C3 C2 SING 10 M_DBJ_00001 C3 C12 DOUB 11 M_DBJ_00001 C2 O1 SING 12 M_DBJ_00001 C11 C12 SING 13 M_DBJ_00001 O1 H1 SING 14 M_DBJ_00001 C2 H2 SING 15 M_DBJ_00001 C2 H3 SING 16 M_DBJ_00001 C5 H4 SING 17 M_DBJ_00001 C5 H5 SING 18 M_DBJ_00001 C7 H6 SING 19 M_DBJ_00001 C7 H7 SING 20 M_DBJ_00001 C10 H8 SING 21 M_DBJ_00001 C11 H9 SING 22 M_DBJ_00001 C12 H10 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DBJ_00001 SMILES 'c1cc(c2c(c1)OCCO2)CO' M_DBJ_00001 SMILES_CANONICAL 'c1cc(c2c(c1)OCCO2)CO' M_DBJ_00001 InChI 'InChI=1S/C9H10O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,10H,4-6H2' M_DBJ_00001 InChIKey WATIARBIFSKYKC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DBJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DCE_00001 # _pdbx_chem_comp_model.id M_DCE_00001 _pdbx_chem_comp_model.comp_id DCE # _pdbx_chem_comp_model_reference.model_id M_DCE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DCLETH02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DCE_00001 experiment_temperature 110.0 M_DCE_00001 publication_doi None M_DCE_00001 r_factor 1.7 M_DCE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DCE_00001 CL1 CL 0 2.949 1.188 4.650 1 M_DCE_00001 C1 C 0 1.856 2.610 4.663 2 M_DCE_00001 C2 C 0 1.233 2.739 3.300 3 M_DCE_00001 CL2 CL 0 0.140 4.161 3.313 4 M_DCE_00001 H11 H 0 1.211 2.447 5.327 5 M_DCE_00001 H12 H 0 2.406 3.362 4.910 6 M_DCE_00001 H21 H 0 0.683 1.987 3.053 7 M_DCE_00001 H22 H 0 1.877 2.902 2.636 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DCE_00001 CL1 C1 SING 1 M_DCE_00001 C1 C2 SING 2 M_DCE_00001 C1 H11 SING 3 M_DCE_00001 C1 H12 SING 4 M_DCE_00001 C2 CL2 SING 5 M_DCE_00001 C2 H21 SING 6 M_DCE_00001 C2 H22 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DCE_00001 SMILES 'C(CCl)Cl' M_DCE_00001 SMILES_CANONICAL 'C(CCl)Cl' M_DCE_00001 InChI InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 M_DCE_00001 InChIKey WSLDOOZREJYCGB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DCE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DCF_00001 # _pdbx_chem_comp_model.id M_DCF_00001 _pdbx_chem_comp_model.comp_id DCF # _pdbx_chem_comp_model_reference.model_id M_DCF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DFIMZP01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DCF_00001 experiment_temperature 295.0 M_DCF_00001 publication_doi None M_DCF_00001 r_factor 4.7 M_DCF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DCF_00001 N1 N 0 0.693 5.706 3.210 1 M_DCF_00001 C2 C 0 0.480 5.098 4.359 2 M_DCF_00001 N3 N 0 -0.450 4.125 4.237 3 M_DCF_00001 C9 C 0 -0.138 5.077 2.292 4 M_DCF_00001 C10 C 0 -0.859 4.108 2.897 5 M_DCF_00001 N4 N 0 -1.822 3.202 2.505 6 M_DCF_00001 C5 C 0 -2.187 3.066 1.280 7 M_DCF_00001 N6 N 0 -1.745 3.670 0.159 8 M_DCF_00001 C7 C 0 -0.479 4.368 -0.080 9 M_DCF_00001 C8 C 0 -0.206 5.521 0.864 10 M_DCF_00001 O8 O 0 -1.160 6.556 0.637 11 M_DCF_00001 C2S C 0 -0.128 2.410 6.067 12 M_DCF_00001 C3S C 0 0.263 3.215 7.310 13 M_DCF_00001 O3S O 0 0.515 2.425 8.475 14 M_DCF_00001 O5S O 0 0.363 6.083 7.567 15 M_DCF_00001 C5S C 0 -0.705 5.414 8.233 16 M_DCF_00001 C4S C 0 -0.957 4.075 7.561 17 M_DCF_00001 O4S O 0 -1.551 4.308 6.274 18 M_DCF_00001 C1S C 0 -1.069 3.354 5.322 19 M_DCF_00001 H2 H 0 0.934 5.233 5.212 20 M_DCF_00001 H5 H 0 -3.011 2.418 1.107 21 M_DCF_00001 HN6 H 0 -2.101 3.320 -0.564 22 M_DCF_00001 H71 H 0 0.320 3.740 -0.011 23 M_DCF_00001 H72 H 0 -0.395 4.674 -1.040 24 M_DCF_00001 H8 H 0 0.755 5.878 0.598 25 M_DCF_00001 HO8 H 0 -1.459 6.802 1.461 26 M_DCF_00001 H2S1 H 0 -0.573 1.633 6.362 27 M_DCF_00001 H2S2 H 0 0.725 2.235 5.444 28 M_DCF_00001 H3S H 0 1.084 3.707 7.115 29 M_DCF_00001 HO3 H 0 1.152 1.719 8.277 30 M_DCF_00001 HO5 H 0 0.314 6.899 7.746 31 M_DCF_00001 H5S1 H 0 -0.460 5.233 9.129 32 M_DCF_00001 H5S2 H 0 -1.506 6.071 8.299 33 M_DCF_00001 H4S H 0 -1.721 3.557 8.155 34 M_DCF_00001 H1S H 0 -1.830 2.858 4.891 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DCF_00001 N1 C2 DOUB 1 M_DCF_00001 N1 C9 SING 2 M_DCF_00001 C2 N3 SING 3 M_DCF_00001 C2 H2 SING 4 M_DCF_00001 N3 C10 SING 5 M_DCF_00001 N3 C1S SING 6 M_DCF_00001 C9 C10 DOUB 7 M_DCF_00001 C9 C8 SING 8 M_DCF_00001 C10 N4 SING 9 M_DCF_00001 N4 C5 DOUB 10 M_DCF_00001 C5 N6 SING 11 M_DCF_00001 C5 H5 SING 12 M_DCF_00001 N6 C7 SING 13 M_DCF_00001 N6 HN6 SING 14 M_DCF_00001 C7 C8 SING 15 M_DCF_00001 C7 H71 SING 16 M_DCF_00001 C7 H72 SING 17 M_DCF_00001 C8 O8 SING 18 M_DCF_00001 C8 H8 SING 19 M_DCF_00001 O8 HO8 SING 20 M_DCF_00001 C2S C3S SING 21 M_DCF_00001 C2S C1S SING 22 M_DCF_00001 C2S H2S1 SING 23 M_DCF_00001 C2S H2S2 SING 24 M_DCF_00001 C3S O3S SING 25 M_DCF_00001 C3S C4S SING 26 M_DCF_00001 C3S H3S SING 27 M_DCF_00001 O3S HO3 SING 28 M_DCF_00001 O5S C5S SING 29 M_DCF_00001 O5S HO5 SING 30 M_DCF_00001 C5S C4S SING 31 M_DCF_00001 C5S H5S1 SING 32 M_DCF_00001 C5S H5S2 SING 33 M_DCF_00001 C4S O4S SING 34 M_DCF_00001 C4S H4S SING 35 M_DCF_00001 O4S C1S SING 36 M_DCF_00001 C1S H1S SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DCF_00001 SMILES 'c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2O' M_DCF_00001 SMILES_CANONICAL 'c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]2O' M_DCF_00001 InChI ;InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 ; M_DCF_00001 InChIKey FPVKHBSQESCIEP-JQCXWYLXSA-N # _pdbx_chem_comp_model_audit.model_id M_DCF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DCK_00001 # _pdbx_chem_comp_model.id M_DCK_00001 _pdbx_chem_comp_model.comp_id DCK # _pdbx_chem_comp_model_reference.model_id M_DCK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DLCARC01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DCK_00001 experiment_temperature 295.0 M_DCK_00001 publication_doi None M_DCK_00001 r_factor 4.8 M_DCK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DCK_00001 C01 C 0 -5.084 0.639 1.932 1 M_DCK_00001 N02 N 1 -4.411 -0.498 2.621 2 M_DCK_00001 C03 C 0 -5.390 -1.622 2.781 3 M_DCK_00001 C04 C 0 -3.255 -0.976 1.789 4 M_DCK_00001 C05 C 0 -3.954 -0.104 4.025 5 M_DCK_00001 C06 C 0 -2.699 0.716 4.116 6 M_DCK_00001 O07 O 0 -2.871 2.015 3.565 7 M_DCK_00001 C08 C 0 -2.380 0.878 5.609 8 M_DCK_00001 C09 C 0 -0.983 1.399 5.816 9 M_DCK_00001 O10 O 0 -0.082 1.291 5.031 10 M_DCK_00001 O11 O 0 -0.852 2.003 6.993 11 M_DCK_00001 H01 H 0 -4.358 1.313 1.808 12 M_DCK_00001 H01A H 0 -5.955 0.936 2.528 13 M_DCK_00001 H01B H 0 -5.441 0.342 1.310 14 M_DCK_00001 H03 H 0 -5.816 -1.929 2.030 15 M_DCK_00001 H03A H 0 -4.784 -2.488 3.118 16 M_DCK_00001 H03B H 0 -6.173 -1.153 3.314 17 M_DCK_00001 H04 H 0 -3.621 -1.370 1.022 18 M_DCK_00001 H04A H 0 -2.687 -1.712 2.292 19 M_DCK_00001 H04B H 0 -2.608 -0.126 1.559 20 M_DCK_00001 H05 H 0 -3.758 -1.004 4.427 21 M_DCK_00001 H05A H 0 -4.825 0.411 4.427 22 M_DCK_00001 H06 H 0 -1.885 0.228 3.615 23 M_DCK_00001 HO07 H 0 -2.368 2.077 2.908 24 M_DCK_00001 H08 H 0 -2.465 -0.126 5.999 25 M_DCK_00001 H08A H 0 -3.424 1.541 5.239 26 M_DCK_00001 HO11 H 0 0.012 2.385 7.086 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DCK_00001 C01 N02 SING 1 M_DCK_00001 N02 C03 SING 2 M_DCK_00001 N02 C04 SING 3 M_DCK_00001 N02 C05 SING 4 M_DCK_00001 C05 C06 SING 5 M_DCK_00001 C06 O07 SING 6 M_DCK_00001 C06 C08 SING 7 M_DCK_00001 C08 C09 SING 8 M_DCK_00001 C09 O10 DOUB 9 M_DCK_00001 C09 O11 SING 10 M_DCK_00001 C01 H01 SING 11 M_DCK_00001 C01 H01A SING 12 M_DCK_00001 C01 H01B SING 13 M_DCK_00001 C03 H03 SING 14 M_DCK_00001 C03 H03A SING 15 M_DCK_00001 C03 H03B SING 16 M_DCK_00001 C04 H04 SING 17 M_DCK_00001 C04 H04A SING 18 M_DCK_00001 C04 H04B SING 19 M_DCK_00001 C05 H05 SING 20 M_DCK_00001 C05 H05A SING 21 M_DCK_00001 C06 H06 SING 22 M_DCK_00001 O07 HO07 SING 23 M_DCK_00001 C08 H08 SING 24 M_DCK_00001 C08 H08A SING 25 M_DCK_00001 O11 HO11 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DCK_00001 SMILES 'C[N+](C)(C)CC(CC(=O)O)O' M_DCK_00001 SMILES_CANONICAL 'C[N+](C)(C)C[C@H](CC(=O)O)O' M_DCK_00001 InChI 'InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1' M_DCK_00001 InChIKey PHIQHXFUZVPYII-LURJTMIESA-O # _pdbx_chem_comp_model_audit.model_id M_DCK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DCR_00001 # _pdbx_chem_comp_model.id M_DCR_00001 _pdbx_chem_comp_model.comp_id DCR # _pdbx_chem_comp_model_reference.model_id M_DCR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SUGYEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DCR_00001 experiment_temperature 298.0 M_DCR_00001 publication_doi 10.1002/chem.200901831 M_DCR_00001 r_factor 8.31 M_DCR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DCR_00001 O1 O 0 21.298 3.638 8.013 1 M_DCR_00001 C1 C 0 20.251 4.501 7.905 2 M_DCR_00001 O2 O 0 20.039 5.416 8.666 3 M_DCR_00001 C2 C 0 19.451 4.084 6.668 4 M_DCR_00001 C3 C 0 18.178 4.899 6.458 5 M_DCR_00001 C4 C 0 17.487 4.476 5.159 6 M_DCR_00001 C5 C 0 16.149 5.162 4.872 7 M_DCR_00001 C6 C 0 15.542 4.665 3.556 8 M_DCR_00001 C7 C 0 14.178 5.272 3.217 9 M_DCR_00001 C8 C 0 13.605 4.714 1.910 10 M_DCR_00001 C9 C 0 12.232 5.287 1.548 11 M_DCR_00001 C10 C 0 11.665 4.700 0.252 12 M_DCR_00001 C11 C 0 10.290 5.268 -0.113 13 M_DCR_00001 C12 C 0 9.719 4.682 -1.408 14 M_DCR_00001 C13 C 0 8.344 5.254 -1.765 15 M_DCR_00001 C14 C 0 7.767 4.679 -3.062 16 M_DCR_00001 C15 C 0 6.388 5.252 -3.405 17 M_DCR_00001 C16 C 0 5.798 4.684 -4.699 18 M_DCR_00001 C17 C 0 4.414 5.256 -5.021 19 M_DCR_00001 C18 C 0 3.809 4.696 -6.312 20 M_DCR_00001 C19 C 0 2.420 5.264 -6.616 21 M_DCR_00001 C20 C 0 1.819 4.702 -7.904 22 M_DCR_00001 HO1 H 0 21.879 3.881 8.755 23 M_DCR_00001 H2 H 0 19.210 3.013 6.776 24 M_DCR_00001 H2A H 0 20.121 4.197 5.798 25 M_DCR_00001 H3 H 0 17.494 4.758 7.313 26 M_DCR_00001 H3A H 0 18.418 5.974 6.410 27 M_DCR_00001 H4 H 0 17.327 3.383 5.182 28 M_DCR_00001 H4A H 0 18.174 4.674 4.317 29 M_DCR_00001 H5 H 0 15.447 4.967 5.702 30 M_DCR_00001 H5A H 0 16.290 6.256 4.826 31 M_DCR_00001 H6 H 0 15.440 3.565 3.603 32 M_DCR_00001 H6A H 0 16.246 4.879 2.732 33 M_DCR_00001 H7 H 0 13.472 5.071 4.042 34 M_DCR_00001 H7A H 0 14.271 6.370 3.141 35 M_DCR_00001 H8 H 0 13.527 3.615 1.992 36 M_DCR_00001 H8A H 0 14.313 4.917 1.087 37 M_DCR_00001 H9 H 0 11.526 5.094 2.376 38 M_DCR_00001 H9A H 0 12.309 6.385 1.450 39 M_DCR_00001 H10 H 0 11.590 3.602 0.352 40 M_DCR_00001 H10A H 0 12.370 4.892 -0.576 41 M_DCR_00001 H11 H 0 9.586 5.074 0.716 42 M_DCR_00001 H11A H 0 10.365 6.365 -0.212 43 M_DCR_00001 H12 H 0 9.643 3.584 -1.310 44 M_DCR_00001 H12A H 0 10.422 4.875 -2.238 45 M_DCR_00001 H13 H 0 7.642 5.057 -0.935 46 M_DCR_00001 H13A H 0 8.421 6.352 -1.858 47 M_DCR_00001 H14 H 0 7.693 3.580 -2.974 48 M_DCR_00001 H14A H 0 8.464 4.881 -3.895 49 M_DCR_00001 H15 H 0 5.694 5.049 -2.569 50 M_DCR_00001 H15A H 0 6.463 6.351 -3.491 51 M_DCR_00001 H16 H 0 5.728 3.585 -4.617 52 M_DCR_00001 H16A H 0 6.485 4.894 -5.538 53 M_DCR_00001 H17 H 0 3.731 5.044 -4.178 54 M_DCR_00001 H17A H 0 4.485 6.356 -5.099 55 M_DCR_00001 H18 H 0 3.744 3.596 -6.238 56 M_DCR_00001 H18A H 0 4.486 4.914 -7.158 57 M_DCR_00001 H19 H 0 1.742 5.046 -5.771 58 M_DCR_00001 H19A H 0 2.483 6.364 -6.693 59 M_DCR_00001 H20 H 0 2.457 4.937 -8.771 60 M_DCR_00001 H20A H 0 0.820 5.126 -8.094 61 M_DCR_00001 H20B H 0 1.715 3.607 -7.846 62 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DCR_00001 C1 O1 SING 1 M_DCR_00001 O1 HO1 SING 2 M_DCR_00001 C2 C1 SING 3 M_DCR_00001 O2 C1 DOUB 4 M_DCR_00001 C3 C2 SING 5 M_DCR_00001 C2 H2 SING 6 M_DCR_00001 C2 H2A SING 7 M_DCR_00001 C4 C3 SING 8 M_DCR_00001 C3 H3 SING 9 M_DCR_00001 C3 H3A SING 10 M_DCR_00001 C4 C5 SING 11 M_DCR_00001 C4 H4 SING 12 M_DCR_00001 C4 H4A SING 13 M_DCR_00001 C6 C5 SING 14 M_DCR_00001 C5 H5 SING 15 M_DCR_00001 C5 H5A SING 16 M_DCR_00001 C6 C7 SING 17 M_DCR_00001 C6 H6 SING 18 M_DCR_00001 C6 H6A SING 19 M_DCR_00001 C8 C7 SING 20 M_DCR_00001 C7 H7 SING 21 M_DCR_00001 C7 H7A SING 22 M_DCR_00001 C9 C8 SING 23 M_DCR_00001 C8 H8 SING 24 M_DCR_00001 C8 H8A SING 25 M_DCR_00001 C10 C9 SING 26 M_DCR_00001 C9 H9 SING 27 M_DCR_00001 C9 H9A SING 28 M_DCR_00001 C11 C10 SING 29 M_DCR_00001 C10 H10 SING 30 M_DCR_00001 C10 H10A SING 31 M_DCR_00001 C12 C11 SING 32 M_DCR_00001 C11 H11 SING 33 M_DCR_00001 C11 H11A SING 34 M_DCR_00001 C13 C12 SING 35 M_DCR_00001 C12 H12 SING 36 M_DCR_00001 C12 H12A SING 37 M_DCR_00001 C14 C13 SING 38 M_DCR_00001 C13 H13 SING 39 M_DCR_00001 C13 H13A SING 40 M_DCR_00001 C15 C14 SING 41 M_DCR_00001 C14 H14 SING 42 M_DCR_00001 C14 H14A SING 43 M_DCR_00001 C15 C16 SING 44 M_DCR_00001 C15 H15 SING 45 M_DCR_00001 C15 H15A SING 46 M_DCR_00001 C16 C17 SING 47 M_DCR_00001 C16 H16 SING 48 M_DCR_00001 C16 H16A SING 49 M_DCR_00001 C18 C17 SING 50 M_DCR_00001 C17 H17 SING 51 M_DCR_00001 C17 H17A SING 52 M_DCR_00001 C18 C19 SING 53 M_DCR_00001 C18 H18 SING 54 M_DCR_00001 C18 H18A SING 55 M_DCR_00001 C20 C19 SING 56 M_DCR_00001 C19 H19 SING 57 M_DCR_00001 C19 H19A SING 58 M_DCR_00001 C20 H20 SING 59 M_DCR_00001 C20 H20A SING 60 M_DCR_00001 C20 H20B SING 61 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DCR_00001 SMILES 'CCCCCCCCCCCCCCCCCCCC(=O)O' M_DCR_00001 SMILES_CANONICAL 'CCCCCCCCCCCCCCCCCCCC(=O)O' M_DCR_00001 InChI ;InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) ; M_DCR_00001 InChIKey VKOBVWXKNCXXDE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DCR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DCW_00001 # _pdbx_chem_comp_model.id M_DCW_00001 _pdbx_chem_comp_model.comp_id DCW # _pdbx_chem_comp_model_reference.model_id M_DCW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CYHXUR07 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DCW_00001 experiment_temperature 120.0 M_DCW_00001 publication_doi None M_DCW_00001 r_factor 4.25 M_DCW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DCW_00001 N1 N 0 3.794 1.589 9.367 1 M_DCW_00001 O1 O 0 4.804 -0.387 8.840 2 M_DCW_00001 C1 C 0 4.804 0.858 8.840 3 M_DCW_00001 C2 C 0 2.696 1.025 10.135 4 M_DCW_00001 N2 N 0 5.814 1.589 8.314 5 M_DCW_00001 C3 C 0 1.357 1.536 9.605 6 M_DCW_00001 C7 C 0 2.844 1.330 11.623 7 M_DCW_00001 C4 C 0 0.183 0.994 10.417 8 M_DCW_00001 C5 C 0 0.341 1.301 11.900 9 M_DCW_00001 C6 C 0 1.673 0.785 12.430 10 M_DCW_00001 C8 C 0 6.912 1.025 7.546 11 M_DCW_00001 C9 C 0 6.764 1.330 6.058 12 M_DCW_00001 C13 C 0 8.251 1.536 8.076 13 M_DCW_00001 C10 C 0 7.935 0.785 5.251 14 M_DCW_00001 C11 C 0 9.267 1.301 5.781 15 M_DCW_00001 C12 C 0 9.425 0.994 7.264 16 M_DCW_00001 H1 H 0 3.888 2.463 9.387 17 M_DCW_00001 H2 H 0 2.716 0.032 10.019 18 M_DCW_00001 HA H 0 5.720 2.463 8.294 19 M_DCW_00001 H31C H 0 1.349 2.525 9.639 20 M_DCW_00001 H32C H 0 1.254 1.262 8.659 21 M_DCW_00001 H71C H 0 2.900 2.310 11.751 22 M_DCW_00001 H72C H 0 3.685 0.930 11.957 23 M_DCW_00001 H8 H 0 6.892 0.032 7.662 24 M_DCW_00001 H41C H 0 -0.659 1.399 10.088 25 M_DCW_00001 H42C H 0 0.121 0.014 10.290 26 M_DCW_00001 H61C H 0 1.681 -0.205 12.390 27 M_DCW_00001 H62C H 0 1.775 1.053 13.377 28 M_DCW_00001 H51C H 0 -0.399 0.879 12.404 29 M_DCW_00001 H52C H 0 0.288 2.279 12.041 30 M_DCW_00001 H91C H 0 5.923 0.930 5.724 31 M_DCW_00001 H92C H 0 6.708 2.310 5.930 32 M_DCW_00001 H131 H 0 8.354 1.262 9.022 33 M_DCW_00001 H132 H 0 8.259 2.525 8.042 34 M_DCW_00001 H101 H 0 7.833 1.053 4.304 35 M_DCW_00001 H102 H 0 7.927 -0.205 5.291 36 M_DCW_00001 H121 H 0 9.487 0.014 7.391 37 M_DCW_00001 H122 H 0 10.267 1.399 7.593 38 M_DCW_00001 H111 H 0 9.320 2.279 5.640 39 M_DCW_00001 H112 H 0 10.007 0.879 5.277 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DCW_00001 N1 C1 SING 1 M_DCW_00001 N1 C2 SING 2 M_DCW_00001 O1 C1 DOUB 3 M_DCW_00001 C1 N2 SING 4 M_DCW_00001 C2 C3 SING 5 M_DCW_00001 C2 C7 SING 6 M_DCW_00001 N2 C8 SING 7 M_DCW_00001 C3 C4 SING 8 M_DCW_00001 C7 C6 SING 9 M_DCW_00001 C4 C5 SING 10 M_DCW_00001 C5 C6 SING 11 M_DCW_00001 C8 C9 SING 12 M_DCW_00001 C8 C13 SING 13 M_DCW_00001 C9 C10 SING 14 M_DCW_00001 C13 C12 SING 15 M_DCW_00001 C10 C11 SING 16 M_DCW_00001 C11 C12 SING 17 M_DCW_00001 N1 H1 SING 18 M_DCW_00001 C2 H2 SING 19 M_DCW_00001 N2 HA SING 20 M_DCW_00001 C3 H31C SING 21 M_DCW_00001 C3 H32C SING 22 M_DCW_00001 C7 H71C SING 23 M_DCW_00001 C7 H72C SING 24 M_DCW_00001 C8 H8 SING 25 M_DCW_00001 C4 H41C SING 26 M_DCW_00001 C4 H42C SING 27 M_DCW_00001 C6 H61C SING 28 M_DCW_00001 C6 H62C SING 29 M_DCW_00001 C5 H51C SING 30 M_DCW_00001 C5 H52C SING 31 M_DCW_00001 C9 H91C SING 32 M_DCW_00001 C9 H92C SING 33 M_DCW_00001 C13 H131 SING 34 M_DCW_00001 C13 H132 SING 35 M_DCW_00001 C10 H101 SING 36 M_DCW_00001 C10 H102 SING 37 M_DCW_00001 C12 H121 SING 38 M_DCW_00001 C12 H122 SING 39 M_DCW_00001 C11 H111 SING 40 M_DCW_00001 C11 H112 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DCW_00001 SMILES 'C1CCC(CC1)NC(=O)NC2CCCCC2' M_DCW_00001 SMILES_CANONICAL 'C1CCC(CC1)NC(=O)NC2CCCCC2' M_DCW_00001 InChI ;InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) ; M_DCW_00001 InChIKey ADFXKUOMJKEIND-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DCW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DCZ_00001 # _pdbx_chem_comp_model.id M_DCZ_00001 _pdbx_chem_comp_model.comp_id DCZ # _pdbx_chem_comp_model_reference.model_id M_DCZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DXCYTD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DCZ_00001 experiment_temperature 295.0 M_DCZ_00001 publication_doi 10.1107/S0567740875004281 M_DCZ_00001 r_factor 5.4 M_DCZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DCZ_00001 N1 N 0 4.203 2.187 -1.909 1 M_DCZ_00001 C2 C 0 5.426 2.253 -1.275 2 M_DCZ_00001 N3 N 0 6.045 1.102 -0.874 3 M_DCZ_00001 C4 C 0 5.482 -0.077 -1.132 4 M_DCZ_00001 C5 C 0 4.244 -0.164 -1.854 5 M_DCZ_00001 C6 C 0 3.647 0.978 -2.205 6 M_DCZ_00001 O2 O 0 5.921 3.368 -1.071 7 M_DCZ_00001 N4 N 0 6.065 -1.160 -0.674 8 M_DCZ_00001 "C1'" C 0 3.485 3.461 -2.188 9 M_DCZ_00001 "C2'" C 0 3.949 4.125 -3.494 10 M_DCZ_00001 "C3'" C 0 2.943 3.571 -4.510 11 M_DCZ_00001 "C4'" C 0 1.661 3.492 -3.714 12 M_DCZ_00001 "O4'" O 0 2.111 3.153 -2.368 13 M_DCZ_00001 "O3'" O 0 2.755 4.389 -5.656 14 M_DCZ_00001 "C5'" C 0 0.633 2.497 -4.175 15 M_DCZ_00001 "O5'" O 0 1.105 1.163 -4.248 16 M_DCZ_00001 H5 H 0 3.932 -0.941 -2.191 17 M_DCZ_00001 H6 H 0 2.751 1.010 -2.598 18 M_DCZ_00001 HN41 H 0 5.505 -1.909 -0.717 19 M_DCZ_00001 HN42 H 0 6.629 -1.324 0.025 20 M_DCZ_00001 "H1'" H 0 3.457 4.191 -1.317 21 M_DCZ_00001 "H2'1" H 0 3.839 5.360 -3.157 22 M_DCZ_00001 "H2'2" H 0 4.783 3.758 -3.761 23 M_DCZ_00001 "H3'" H 0 3.119 2.785 -4.698 24 M_DCZ_00001 "H4'" H 0 1.187 4.561 -3.503 25 M_DCZ_00001 "HO3'" H 0 3.456 4.058 -6.195 26 M_DCZ_00001 "H5'1" H 0 0.491 2.777 -5.073 27 M_DCZ_00001 "H5'2" H 0 -0.197 2.382 -3.519 28 M_DCZ_00001 HO51 H 0 1.797 0.829 -4.866 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DCZ_00001 N1 C2 SING 1 M_DCZ_00001 N1 C6 SING 2 M_DCZ_00001 N1 "C1'" SING 3 M_DCZ_00001 C2 N3 SING 4 M_DCZ_00001 C2 O2 DOUB 5 M_DCZ_00001 N3 C4 DOUB 6 M_DCZ_00001 C4 C5 SING 7 M_DCZ_00001 C4 N4 SING 8 M_DCZ_00001 C5 C6 DOUB 9 M_DCZ_00001 C5 H5 SING 10 M_DCZ_00001 C6 H6 SING 11 M_DCZ_00001 N4 HN41 SING 12 M_DCZ_00001 N4 HN42 SING 13 M_DCZ_00001 "C1'" "C2'" SING 14 M_DCZ_00001 "C1'" "O4'" SING 15 M_DCZ_00001 "C1'" "H1'" SING 16 M_DCZ_00001 "C2'" "C3'" SING 17 M_DCZ_00001 "C2'" "H2'1" SING 18 M_DCZ_00001 "C2'" "H2'2" SING 19 M_DCZ_00001 "C3'" "C4'" SING 20 M_DCZ_00001 "C3'" "O3'" SING 21 M_DCZ_00001 "C3'" "H3'" SING 22 M_DCZ_00001 "C4'" "O4'" SING 23 M_DCZ_00001 "C4'" "C5'" SING 24 M_DCZ_00001 "C4'" "H4'" SING 25 M_DCZ_00001 "O3'" "HO3'" SING 26 M_DCZ_00001 "C5'" "O5'" SING 27 M_DCZ_00001 "C5'" "H5'1" SING 28 M_DCZ_00001 "C5'" "H5'2" SING 29 M_DCZ_00001 "O5'" HO51 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DCZ_00001 SMILES 'c1cn(c(=O)nc1N)C2CC(C(O2)CO)O' M_DCZ_00001 SMILES_CANONICAL 'c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O' M_DCZ_00001 InChI ;InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 ; M_DCZ_00001 InChIKey CKTSBUTUHBMZGZ-SHYZEUOFSA-N # _pdbx_chem_comp_model_audit.model_id M_DCZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DD9_00001 # _pdbx_chem_comp_model.id M_DD9_00001 _pdbx_chem_comp_model.comp_id DD9 # _pdbx_chem_comp_model_reference.model_id M_DD9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QQQFAY01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DD9_00001 experiment_temperature 90.0 M_DD9_00001 publication_doi '10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0' M_DD9_00001 r_factor 4.68 M_DD9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DD9_00001 C1 C 0 3.512 3.317 1.429 1 M_DD9_00001 C2 C 0 3.047 2.568 2.661 2 M_DD9_00001 C3 C 0 2.724 3.489 3.829 3 M_DD9_00001 C4 C 0 2.249 2.760 5.075 4 M_DD9_00001 C5 C 0 1.932 3.691 6.235 5 M_DD9_00001 C6 C 0 1.460 2.968 7.486 6 M_DD9_00001 C7 C 0 1.131 3.902 8.639 7 M_DD9_00001 C8 C 0 0.667 3.184 9.891 8 M_DD9_00001 C9 C 0 0.315 4.133 11.025 9 M_DD9_00001 H1 H 0 2.793 3.944 1.121 10 M_DD9_00001 H1A H 0 4.308 3.824 1.599 11 M_DD9_00001 H1B H 0 3.711 2.714 0.719 12 M_DD9_00001 H2 H 0 2.243 2.021 2.461 13 M_DD9_00001 H2A H 0 3.737 1.900 2.946 14 M_DD9_00001 H3 H 0 3.526 4.023 4.020 15 M_DD9_00001 H3A H 0 2.025 4.130 3.555 16 M_DD9_00001 H4 H 0 1.442 2.203 4.870 17 M_DD9_00001 H4A H 0 2.941 2.107 5.351 18 M_DD9_00001 H5 H 0 2.742 4.229 6.430 19 M_DD9_00001 H5A H 0 1.223 4.345 5.979 20 M_DD9_00001 H6 H 0 0.656 2.414 7.270 21 M_DD9_00001 H6A H 0 2.147 2.310 7.787 22 M_DD9_00001 H7 H 0 1.924 4.451 8.834 23 M_DD9_00001 H7A H 0 0.401 4.539 8.361 24 M_DD9_00001 H8 H 0 -0.119 2.624 9.679 25 M_DD9_00001 H8A H 0 1.370 2.578 10.186 26 M_DD9_00001 H9 H 0 -0.023 3.661 11.822 27 M_DD9_00001 H9A H 0 1.063 4.687 11.288 28 M_DD9_00001 H9B H 0 -0.409 4.751 10.753 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DD9_00001 C2 C1 SING 1 M_DD9_00001 C1 H1 SING 2 M_DD9_00001 C1 H1A SING 3 M_DD9_00001 C1 H1B SING 4 M_DD9_00001 C3 C2 SING 5 M_DD9_00001 C2 H2 SING 6 M_DD9_00001 C2 H2A SING 7 M_DD9_00001 C4 C3 SING 8 M_DD9_00001 C3 H3 SING 9 M_DD9_00001 C3 H3A SING 10 M_DD9_00001 C5 C4 SING 11 M_DD9_00001 C4 H4 SING 12 M_DD9_00001 C4 H4A SING 13 M_DD9_00001 C6 C5 SING 14 M_DD9_00001 C5 H5 SING 15 M_DD9_00001 C5 H5A SING 16 M_DD9_00001 C7 C6 SING 17 M_DD9_00001 C6 H6 SING 18 M_DD9_00001 C6 H6A SING 19 M_DD9_00001 C8 C7 SING 20 M_DD9_00001 C7 H7 SING 21 M_DD9_00001 C7 H7A SING 22 M_DD9_00001 C9 C8 SING 23 M_DD9_00001 C8 H8 SING 24 M_DD9_00001 C8 H8A SING 25 M_DD9_00001 C9 H9 SING 26 M_DD9_00001 C9 H9A SING 27 M_DD9_00001 C9 H9B SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DD9_00001 SMILES CCCCCCCCC M_DD9_00001 SMILES_CANONICAL CCCCCCCCC M_DD9_00001 InChI InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 M_DD9_00001 InChIKey BKIMMITUMNQMOS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DD9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DDC_00001 # _pdbx_chem_comp_model.id M_DDC_00001 _pdbx_chem_comp_model.comp_id DDC # _pdbx_chem_comp_model_reference.model_id M_DDC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZAYNOC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DDC_00001 experiment_temperature 295.0 M_DDC_00001 publication_doi 10.1107/S0108270195002940 M_DDC_00001 r_factor 6.01 M_DDC_00001 all_atoms_have_sites Y M_DDC_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DDC_00001 C1 C 0 -0.433 4.690 2.055 1 M_DDC_00001 C2 C 0 0.451 4.028 1.194 2 M_DDC_00001 C3 C 0 1.438 4.752 0.573 3 M_DDC_00001 C4 C 0 1.584 6.121 0.786 4 M_DDC_00001 C5 C 0 0.687 6.754 1.652 5 M_DDC_00001 C6 C 0 -0.327 6.044 2.269 6 M_DDC_00001 C7 C 0 2.592 6.900 0.087 7 M_DDC_00001 C8 C 0 2.611 8.364 0.396 8 M_DDC_00001 C9 C 0 2.056 8.663 1.758 9 M_DDC_00001 O1 O 0 0.749 8.092 1.929 10 M_DDC_00001 O2 O 0 -1.365 3.932 2.681 11 M_DDC_00001 C10 C 0 1.943 10.180 2.049 12 M_DDC_00001 C11 C 0 2.437 10.555 3.299 13 M_DDC_00001 C12 C 0 2.338 11.881 3.721 14 M_DDC_00001 C13 C 0 1.744 12.832 2.893 15 M_DDC_00001 C14 C 0 1.250 12.459 1.643 16 M_DDC_00001 C15 C 0 1.349 11.133 1.220 17 M_DDC_00001 O3 O 0 3.373 6.408 -0.723 18 M_DDC_00001 H2 H 0 0.370 3.046 1.088 19 M_DDC_00001 H3 H 0 2.027 4.358 -0.061 20 M_DDC_00001 H6 H 0 -0.899 6.451 2.874 21 M_DDC_00001 H81 H 0 3.615 8.785 0.405 22 M_DDC_00001 H82 H 0 1.844 8.895 -0.170 23 M_DDC_00001 H9 H 0 2.656 8.044 2.446 24 M_DDC_00001 HO2 H 0 -1.925 4.484 3.171 25 M_DDC_00001 H11 H 0 2.859 9.920 3.885 26 M_DDC_00001 H12 H 0 2.672 12.144 4.586 27 M_DDC_00001 H13 H 0 1.654 13.745 3.193 28 M_DDC_00001 H14 H 0 0.817 13.109 1.085 29 M_DDC_00001 H15 H 0 0.996 10.882 0.368 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DDC_00001 C1 C2 DOUB 1 M_DDC_00001 C1 C6 SING 2 M_DDC_00001 C1 O2 SING 3 M_DDC_00001 C2 C3 SING 4 M_DDC_00001 C2 H2 SING 5 M_DDC_00001 C3 C4 DOUB 6 M_DDC_00001 C3 H3 SING 7 M_DDC_00001 C4 C5 SING 8 M_DDC_00001 C4 C7 SING 9 M_DDC_00001 C5 C6 DOUB 10 M_DDC_00001 C5 O1 SING 11 M_DDC_00001 C6 H6 SING 12 M_DDC_00001 C7 C8 SING 13 M_DDC_00001 C7 O3 DOUB 14 M_DDC_00001 C8 C9 SING 15 M_DDC_00001 C8 H81 SING 16 M_DDC_00001 C8 H82 SING 17 M_DDC_00001 C9 O1 SING 18 M_DDC_00001 C9 C10 SING 19 M_DDC_00001 C9 H9 SING 20 M_DDC_00001 O2 HO2 SING 21 M_DDC_00001 C10 C11 DOUB 22 M_DDC_00001 C10 C15 SING 23 M_DDC_00001 C11 C12 SING 24 M_DDC_00001 C11 H11 SING 25 M_DDC_00001 C12 C13 DOUB 26 M_DDC_00001 C12 H12 SING 27 M_DDC_00001 C13 C14 SING 28 M_DDC_00001 C13 H13 SING 29 M_DDC_00001 C14 C15 DOUB 30 M_DDC_00001 C14 H14 SING 31 M_DDC_00001 C15 H15 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DDC_00001 SMILES 'c1ccc(cc1)C2CC(=O)c3ccc(cc3O2)O' M_DDC_00001 SMILES_CANONICAL 'c1ccc(cc1)[C@@H]2CC(=O)c3ccc(cc3O2)O' M_DDC_00001 InChI ;InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1 ; M_DDC_00001 InChIKey SWAJPHCXKPCPQZ-AWEZNQCLSA-N # _pdbx_chem_comp_model_audit.model_id M_DDC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DE1_00001 # _pdbx_chem_comp_model.id M_DE1_00001 _pdbx_chem_comp_model.comp_id DE1 # _pdbx_chem_comp_model_reference.model_id M_DE1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TEXTIB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DE1_00001 experiment_temperature 277.0 M_DE1_00001 publication_doi 10.1107/S0108768113001778 M_DE1_00001 r_factor 8.89 M_DE1_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DE1_00001 CAA C 0 21.010 -0.136 9.495 1 M_DE1_00001 CAC C 0 21.738 0.436 10.689 2 M_DE1_00001 CAE C 0 20.823 0.900 11.774 3 M_DE1_00001 CAG C 0 21.162 0.273 13.110 4 M_DE1_00001 CAI C 0 20.219 0.518 14.305 5 M_DE1_00001 CAK C 0 20.232 0.011 15.751 6 M_DE1_00001 CAJ C 0 19.451 0.682 16.726 7 M_DE1_00001 CAH C 0 19.385 0.202 18.062 8 M_DE1_00001 CAF C 0 18.590 0.682 19.304 9 M_DE1_00001 CAD C 0 18.962 0.164 20.562 10 M_DE1_00001 OAB O 0 18.395 0.491 21.662 11 M_DE1_00001 HAA1 H 0 20.488 -0.881 9.764 12 M_DE1_00001 HAA2 H 0 20.431 0.545 9.118 13 M_DE1_00001 HAA3 H 0 21.650 -0.398 8.828 14 M_DE1_00001 HAC1 H 0 22.336 -0.226 11.043 15 M_DE1_00001 HAC2 H 0 22.280 1.200 10.397 16 M_DE1_00001 HAE1 H 0 20.892 1.868 11.861 17 M_DE1_00001 HAE2 H 0 19.912 0.687 11.535 18 M_DE1_00001 HAG1 H 0 22.047 0.556 13.371 19 M_DE1_00001 HAG2 H 0 21.209 -0.698 12.978 20 M_DE1_00001 HAI1 H 0 19.340 0.270 13.978 21 M_DE1_00001 HAI2 H 0 20.202 1.483 14.398 22 M_DE1_00001 HAK1 H 0 19.949 -0.919 15.737 23 M_DE1_00001 HAK2 H 0 21.153 0.022 16.056 24 M_DE1_00001 HAJ1 H 0 19.771 1.595 16.762 25 M_DE1_00001 HAJ2 H 0 18.544 0.714 16.386 26 M_DE1_00001 HAH1 H 0 20.306 0.199 18.364 27 M_DE1_00001 HAH2 H 0 19.137 -0.731 17.973 28 M_DE1_00001 HAF1 H 0 17.657 0.474 19.148 29 M_DE1_00001 HAF2 H 0 18.664 1.650 19.339 30 M_DE1_00001 HAD1 H 0 18.850 -0.928 20.481 31 M_DE1_00001 HAD2 H 0 20.025 0.415 20.686 32 M_DE1_00001 HAB H 0 18.804 0.023 22.381 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DE1_00001 CAA CAC SING 1 M_DE1_00001 CAA HAA1 SING 2 M_DE1_00001 CAA HAA2 SING 3 M_DE1_00001 CAA HAA3 SING 4 M_DE1_00001 CAC CAE SING 5 M_DE1_00001 CAC HAC1 SING 6 M_DE1_00001 CAC HAC2 SING 7 M_DE1_00001 CAE CAG SING 8 M_DE1_00001 CAE HAE1 SING 9 M_DE1_00001 CAE HAE2 SING 10 M_DE1_00001 CAG CAI SING 11 M_DE1_00001 CAG HAG1 SING 12 M_DE1_00001 CAG HAG2 SING 13 M_DE1_00001 CAI CAK SING 14 M_DE1_00001 CAI HAI1 SING 15 M_DE1_00001 CAI HAI2 SING 16 M_DE1_00001 CAK CAJ SING 17 M_DE1_00001 CAK HAK1 SING 18 M_DE1_00001 CAK HAK2 SING 19 M_DE1_00001 CAJ CAH SING 20 M_DE1_00001 CAJ HAJ1 SING 21 M_DE1_00001 CAJ HAJ2 SING 22 M_DE1_00001 CAH CAF SING 23 M_DE1_00001 CAH HAH1 SING 24 M_DE1_00001 CAH HAH2 SING 25 M_DE1_00001 CAF CAD SING 26 M_DE1_00001 CAF HAF1 SING 27 M_DE1_00001 CAF HAF2 SING 28 M_DE1_00001 CAD OAB SING 29 M_DE1_00001 CAD HAD1 SING 30 M_DE1_00001 CAD HAD2 SING 31 M_DE1_00001 OAB HAB SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DE1_00001 SMILES CCCCCCCCCCO M_DE1_00001 SMILES_CANONICAL CCCCCCCCCCO M_DE1_00001 InChI InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 M_DE1_00001 InChIKey MWKFXSUHUHTGQN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DE1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DEC_00001 # _pdbx_chem_comp_model.id M_DEC_00001 _pdbx_chem_comp_model.comp_id DEC # _pdbx_chem_comp_model_reference.model_id M_DEC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HIQROQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DEC_00001 experiment_temperature 150.0 M_DEC_00001 publication_doi 10.1021/cg400735f M_DEC_00001 r_factor 3.03 M_DEC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DEC_00001 C1 C 0 0.072 5.445 5.094 1 M_DEC_00001 O1 O 0 1.097 5.915 5.544 2 M_DEC_00001 O2 O 0 -0.671 4.565 5.740 3 M_DEC_00001 C2 C 0 -0.504 5.778 3.749 4 M_DEC_00001 C3 C 0 0.333 6.747 2.926 5 M_DEC_00001 C4 C 0 -0.246 6.977 1.539 6 M_DEC_00001 C5 C 0 0.589 7.936 0.695 7 M_DEC_00001 C6 C 0 0.018 8.160 -0.695 8 M_DEC_00001 C7 C 0 0.852 9.119 -1.539 9 M_DEC_00001 C8 C 0 0.273 9.349 -2.926 10 M_DEC_00001 C9 C 0 1.111 10.318 -3.749 11 M_DEC_00001 C10 C 0 0.535 10.651 -5.094 12 M_DEC_00001 O3 O 0 -0.491 10.181 -5.544 13 M_DEC_00001 O4 O 0 1.278 11.531 -5.740 14 M_DEC_00001 HO2 H 0 -0.353 4.422 6.487 15 M_DEC_00001 H21 H 0 -0.612 4.938 3.236 16 M_DEC_00001 H22 H 0 -1.405 6.167 3.878 17 M_DEC_00001 H31 H 0 1.253 6.390 2.840 18 M_DEC_00001 H32 H 0 0.388 7.614 3.403 19 M_DEC_00001 H41 H 0 -1.162 7.340 1.630 20 M_DEC_00001 H42 H 0 -0.310 6.107 1.070 21 M_DEC_00001 H51 H 0 1.507 7.576 0.612 22 M_DEC_00001 H52 H 0 0.647 8.806 1.163 23 M_DEC_00001 H61 H 0 -0.041 7.290 -1.163 24 M_DEC_00001 H62 H 0 -0.900 8.521 -0.612 25 M_DEC_00001 H71 H 0 0.917 9.989 -1.070 26 M_DEC_00001 H72 H 0 1.769 8.755 -1.630 27 M_DEC_00001 H81 H 0 0.219 8.482 -3.403 28 M_DEC_00001 H82 H 0 -0.646 9.706 -2.840 29 M_DEC_00001 H91 H 0 1.219 11.158 -3.236 30 M_DEC_00001 H92 H 0 2.012 9.929 -3.878 31 M_DEC_00001 HO4 H 0 0.960 11.674 -6.487 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DEC_00001 C1 O1 DOUB 1 M_DEC_00001 C1 O2 SING 2 M_DEC_00001 C1 C2 SING 3 M_DEC_00001 O2 HO2 SING 4 M_DEC_00001 C2 C3 SING 5 M_DEC_00001 C2 H21 SING 6 M_DEC_00001 C2 H22 SING 7 M_DEC_00001 C3 C4 SING 8 M_DEC_00001 C3 H31 SING 9 M_DEC_00001 C3 H32 SING 10 M_DEC_00001 C4 C5 SING 11 M_DEC_00001 C4 H41 SING 12 M_DEC_00001 C4 H42 SING 13 M_DEC_00001 C5 C6 SING 14 M_DEC_00001 C5 H51 SING 15 M_DEC_00001 C5 H52 SING 16 M_DEC_00001 C6 C7 SING 17 M_DEC_00001 C6 H61 SING 18 M_DEC_00001 C6 H62 SING 19 M_DEC_00001 C7 C8 SING 20 M_DEC_00001 C7 H71 SING 21 M_DEC_00001 C7 H72 SING 22 M_DEC_00001 C8 C9 SING 23 M_DEC_00001 C8 H81 SING 24 M_DEC_00001 C8 H82 SING 25 M_DEC_00001 C9 C10 SING 26 M_DEC_00001 C9 H91 SING 27 M_DEC_00001 C9 H92 SING 28 M_DEC_00001 C10 O3 DOUB 29 M_DEC_00001 C10 O4 SING 30 M_DEC_00001 O4 HO4 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DEC_00001 SMILES 'C(CCCCC(=O)O)CCCC(=O)O' M_DEC_00001 SMILES_CANONICAL 'C(CCCCC(=O)O)CCCC(=O)O' M_DEC_00001 InChI 'InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)' M_DEC_00001 InChIKey CXMXRPHRNRROMY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DEC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DEN_00001 # _pdbx_chem_comp_model.id M_DEN_00001 _pdbx_chem_comp_model.comp_id DEN # _pdbx_chem_comp_model_reference.model_id M_DEN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HAMJEK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DEN_00001 experiment_temperature 295.0 M_DEN_00001 publication_doi 10.1021/ja00074a013 M_DEN_00001 r_factor 4.3 M_DEN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DEN_00001 C1 C 0 4.496 -1.914 -1.333 1 M_DEN_00001 C2 C 0 4.357 -3.216 -1.969 2 M_DEN_00001 C3 C 0 3.399 -3.979 -1.344 3 M_DEN_00001 C4 C 0 1.906 -3.428 0.710 4 M_DEN_00001 C5 C 0 1.634 -2.496 1.657 5 M_DEN_00001 C6 C 0 2.270 -1.299 1.677 6 M_DEN_00001 C7 C 0 3.240 -0.999 0.715 7 M_DEN_00001 C8 C 0 3.542 -1.945 -0.230 8 M_DEN_00001 C9 C 0 2.868 -3.151 -0.220 9 M_DEN_00001 H11 H 0 4.278 -1.178 -1.974 10 M_DEN_00001 H12 H 0 5.425 -1.789 -0.984 11 M_DEN_00001 H2 H 0 4.893 -3.515 -2.759 12 M_DEN_00001 H3 H 0 3.112 -4.904 -1.596 13 M_DEN_00001 H4 H 0 1.427 -4.305 0.703 14 M_DEN_00001 H5 H 0 0.940 -2.688 2.351 15 M_DEN_00001 H6 H 0 2.049 -0.627 2.384 16 M_DEN_00001 H7 H 0 3.700 -0.112 0.706 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DEN_00001 C1 C2 SING 1 M_DEN_00001 C1 C8 SING 2 M_DEN_00001 C1 H11 SING 3 M_DEN_00001 C1 H12 SING 4 M_DEN_00001 C2 C3 DOUB 5 M_DEN_00001 C2 H2 SING 6 M_DEN_00001 C3 C9 SING 7 M_DEN_00001 C3 H3 SING 8 M_DEN_00001 C4 C5 DOUB 9 M_DEN_00001 C4 C9 SING 10 M_DEN_00001 C4 H4 SING 11 M_DEN_00001 C5 C6 SING 12 M_DEN_00001 C5 H5 SING 13 M_DEN_00001 C6 C7 DOUB 14 M_DEN_00001 C6 H6 SING 15 M_DEN_00001 C7 C8 SING 16 M_DEN_00001 C7 H7 SING 17 M_DEN_00001 C8 C9 DOUB 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DEN_00001 SMILES 'c1ccc2c(c1)CC=C2' M_DEN_00001 SMILES_CANONICAL 'c1ccc2c(c1)CC=C2' M_DEN_00001 InChI 'InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2' M_DEN_00001 InChIKey YBYIRNPNPLQARY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DEN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DES_00001 # _pdbx_chem_comp_model.id M_DES_00001 _pdbx_chem_comp_model.comp_id DES # _pdbx_chem_comp_model_reference.model_id M_DES_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ESTILO03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DES_00001 experiment_temperature 20.0 M_DES_00001 publication_doi 10.1016/j.molstruc.2008.03.053 M_DES_00001 r_factor 1.8 M_DES_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DES_00001 CP9 C 0 9.634 1.437 7.957 1 M_DES_00001 CP8 C 0 9.159 0.104 8.543 2 M_DES_00001 CP7 C 0 7.674 0.097 8.840 3 M_DES_00001 CP6 C 0 6.825 0.347 7.637 4 M_DES_00001 CP1 C 0 6.914 -0.499 6.521 5 M_DES_00001 CP2 C 0 6.128 -0.293 5.388 6 M_DES_00001 CP3 C 0 5.235 0.781 5.352 7 M_DES_00001 OP3 O 0 4.424 0.902 4.244 8 M_DES_00001 CP4 C 0 5.158 1.663 6.430 9 M_DES_00001 CP5 C 0 5.960 1.446 7.552 10 M_DES_00001 C7 C 0 7.145 -0.097 10.076 11 M_DES_00001 C6 C 0 7.995 -0.347 11.278 12 M_DES_00001 C5 C 0 8.859 -1.446 11.363 13 M_DES_00001 C4 C 0 9.661 -1.663 12.486 14 M_DES_00001 C3 C 0 9.584 -0.781 13.563 15 M_DES_00001 O3 O 0 10.396 -0.902 14.672 16 M_DES_00001 C2 C 0 8.692 0.293 13.527 17 M_DES_00001 C1 C 0 7.905 0.499 12.394 18 M_DES_00001 C8 C 0 5.660 -0.104 10.372 19 M_DES_00001 C9 C 0 5.185 -1.437 10.959 20 M_DES_00001 HP91 H 0 9.524 2.229 8.651 21 M_DES_00001 HP92 H 0 10.662 1.370 7.710 22 M_DES_00001 HP93 H 0 9.078 1.693 7.093 23 M_DES_00001 HP81 H 0 9.380 -0.692 7.829 24 M_DES_00001 HP82 H 0 9.725 -0.092 9.457 25 M_DES_00001 HP1 H 0 7.582 -1.351 6.539 26 M_DES_00001 HP2 H 0 6.200 -0.978 4.552 27 M_DES_00001 HOP3 H 0 3.997 1.769 4.282 28 M_DES_00001 HP4 H 0 4.472 2.499 6.392 29 M_DES_00001 HP5 H 0 5.920 2.143 8.380 30 M_DES_00001 H5 H 0 8.899 -2.143 10.535 31 M_DES_00001 H4 H 0 10.347 -2.499 12.523 32 M_DES_00001 HO3 H 0 10.823 -1.769 14.633 33 M_DES_00001 H2 H 0 8.619 0.978 14.363 34 M_DES_00001 H1 H 0 7.237 1.351 12.376 35 M_DES_00001 H81 H 0 5.094 0.092 9.459 36 M_DES_00001 H82 H 0 5.439 0.692 11.086 37 M_DES_00001 H91 H 0 5.296 -2.229 10.264 38 M_DES_00001 H92 H 0 4.158 -1.370 11.206 39 M_DES_00001 H93 H 0 5.741 -1.693 11.823 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DES_00001 CP9 CP8 SING 1 M_DES_00001 CP9 HP91 SING 2 M_DES_00001 CP9 HP92 SING 3 M_DES_00001 CP9 HP93 SING 4 M_DES_00001 CP8 CP7 SING 5 M_DES_00001 CP8 HP81 SING 6 M_DES_00001 CP8 HP82 SING 7 M_DES_00001 CP7 CP6 SING 8 M_DES_00001 CP7 C7 DOUB 9 M_DES_00001 CP6 CP1 SING 10 M_DES_00001 CP6 CP5 DOUB 11 M_DES_00001 CP1 CP2 DOUB 12 M_DES_00001 CP1 HP1 SING 13 M_DES_00001 CP2 CP3 SING 14 M_DES_00001 CP2 HP2 SING 15 M_DES_00001 CP3 OP3 SING 16 M_DES_00001 CP3 CP4 DOUB 17 M_DES_00001 OP3 HOP3 SING 18 M_DES_00001 CP4 CP5 SING 19 M_DES_00001 CP4 HP4 SING 20 M_DES_00001 CP5 HP5 SING 21 M_DES_00001 C7 C6 SING 22 M_DES_00001 C7 C8 SING 23 M_DES_00001 C6 C5 SING 24 M_DES_00001 C6 C1 DOUB 25 M_DES_00001 C5 C4 DOUB 26 M_DES_00001 C5 H5 SING 27 M_DES_00001 C4 C3 SING 28 M_DES_00001 C4 H4 SING 29 M_DES_00001 C3 O3 SING 30 M_DES_00001 C3 C2 DOUB 31 M_DES_00001 O3 HO3 SING 32 M_DES_00001 C2 C1 SING 33 M_DES_00001 C2 H2 SING 34 M_DES_00001 C1 H1 SING 35 M_DES_00001 C8 C9 SING 36 M_DES_00001 C8 H81 SING 37 M_DES_00001 C8 H82 SING 38 M_DES_00001 C9 H91 SING 39 M_DES_00001 C9 H92 SING 40 M_DES_00001 C9 H93 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DES_00001 SMILES 'CCC(=C(CC)c1ccc(cc1)O)c2ccc(cc2)O' M_DES_00001 SMILES_CANONICAL 'CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O' M_DES_00001 InChI ;InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ ; M_DES_00001 InChIKey RGLYKWWBQGJZGM-ISLYRVAYSA-N # _pdbx_chem_comp_model_audit.model_id M_DES_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DEX_00001 # _pdbx_chem_comp_model.id M_DEX_00001 _pdbx_chem_comp_model.comp_id DEX # _pdbx_chem_comp_model_reference.model_id M_DEX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DEXMET11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DEX_00001 experiment_temperature 119.0 M_DEX_00001 publication_doi 10.1107/S1600536807020806 M_DEX_00001 r_factor 4.05 M_DEX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DEX_00001 C1 C 0 1.872 13.631 7.144 1 M_DEX_00001 C2 C 0 1.004 13.939 6.173 2 M_DEX_00001 C3 C 0 0.625 15.328 5.905 3 M_DEX_00001 C4 C 0 1.202 16.349 6.769 4 M_DEX_00001 C5 C 0 2.081 16.058 7.747 5 M_DEX_00001 C6 C 0 2.661 17.123 8.622 6 M_DEX_00001 C7 C 0 2.421 16.802 10.100 7 M_DEX_00001 C8 C 0 2.892 15.394 10.467 8 M_DEX_00001 C9 C 0 2.281 14.341 9.529 9 M_DEX_00001 C10 C 0 2.554 14.646 8.014 10 M_DEX_00001 C11 C 0 2.538 12.880 9.959 11 M_DEX_00001 C12 C 0 2.310 12.636 11.463 12 M_DEX_00001 C13 C 0 3.017 13.661 12.348 13 M_DEX_00001 C14 C 0 2.528 15.056 11.913 14 M_DEX_00001 C15 C 0 3.014 15.987 13.026 15 M_DEX_00001 C16 C 0 3.030 15.112 14.314 16 M_DEX_00001 C17 C 0 2.579 13.690 13.854 17 M_DEX_00001 C18 C 0 4.548 13.526 12.275 18 M_DEX_00001 C19 C 0 4.065 14.599 7.619 19 M_DEX_00001 C20 C 0 3.225 12.553 14.638 20 M_DEX_00001 C21 C 0 2.497 11.217 14.665 21 M_DEX_00001 C22 C 0 2.172 15.682 15.434 22 M_DEX_00001 F1 F 0 0.867 14.468 9.653 23 M_DEX_00001 O1 O 0 -0.139 15.632 4.980 24 M_DEX_00001 O2 O 0 3.862 12.521 9.591 25 M_DEX_00001 O3 O 0 1.162 13.525 13.896 26 M_DEX_00001 O4 O 0 4.308 12.633 15.185 27 M_DEX_00001 O5 O 0 3.334 10.184 15.137 28 M_DEX_00001 H1 H 0 2.063 12.732 7.289 29 M_DEX_00001 H2 H 0 0.634 13.257 5.658 30 M_DEX_00001 H4 H 0 0.952 17.236 6.642 31 M_DEX_00001 H61 H 0 2.253 17.976 8.405 32 M_DEX_00001 H62 H 0 3.614 17.194 8.456 33 M_DEX_00001 H71 H 0 1.474 16.882 10.294 34 M_DEX_00001 H72 H 0 2.893 17.450 10.647 35 M_DEX_00001 H8 H 0 3.868 15.361 10.378 36 M_DEX_00001 H11 H 0 1.919 12.305 9.461 37 M_DEX_00001 H211 H 0 2.629 11.749 11.691 38 M_DEX_00001 H221 H 0 1.358 12.664 11.647 39 M_DEX_00001 H14 H 0 1.549 15.041 11.963 40 M_DEX_00001 H511 H 0 2.412 16.740 13.130 41 M_DEX_00001 H521 H 0 3.903 16.323 12.828 42 M_DEX_00001 H16 H 0 3.955 15.052 14.634 43 M_DEX_00001 H811 H 0 4.807 12.649 12.568 44 M_DEX_00001 H821 H 0 4.838 13.659 11.369 45 M_DEX_00001 H831 H 0 4.955 14.186 12.840 46 M_DEX_00001 H911 H 0 4.410 13.717 7.779 47 M_DEX_00001 H921 H 0 4.159 14.816 6.688 48 M_DEX_00001 H931 H 0 4.555 15.233 8.148 49 M_DEX_00001 H112 H 0 1.718 11.287 15.239 50 M_DEX_00001 H122 H 0 2.192 11.000 13.770 51 M_DEX_00001 H212 H 0 2.221 15.105 16.200 52 M_DEX_00001 H222 H 0 1.261 15.745 15.140 53 M_DEX_00001 H232 H 0 2.494 16.555 15.671 54 M_DEX_00001 HO2 H 0 3.859 11.777 9.248 55 M_DEX_00001 H3 H 0 0.907 13.552 14.675 56 M_DEX_00001 H5 H 0 4.050 10.502 15.381 57 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DEX_00001 C1 C2 DOUB 1 M_DEX_00001 C1 C10 SING 2 M_DEX_00001 C1 H1 SING 3 M_DEX_00001 C2 C3 SING 4 M_DEX_00001 C2 H2 SING 5 M_DEX_00001 C3 C4 SING 6 M_DEX_00001 C3 O1 DOUB 7 M_DEX_00001 C4 C5 DOUB 8 M_DEX_00001 C4 H4 SING 9 M_DEX_00001 C5 C6 SING 10 M_DEX_00001 C5 C10 SING 11 M_DEX_00001 C6 C7 SING 12 M_DEX_00001 C6 H61 SING 13 M_DEX_00001 C6 H62 SING 14 M_DEX_00001 C7 C8 SING 15 M_DEX_00001 C7 H71 SING 16 M_DEX_00001 C7 H72 SING 17 M_DEX_00001 C8 C9 SING 18 M_DEX_00001 C8 C14 SING 19 M_DEX_00001 C8 H8 SING 20 M_DEX_00001 C9 C10 SING 21 M_DEX_00001 C9 C11 SING 22 M_DEX_00001 C9 F1 SING 23 M_DEX_00001 C10 C19 SING 24 M_DEX_00001 C11 C12 SING 25 M_DEX_00001 C11 O2 SING 26 M_DEX_00001 C11 H11 SING 27 M_DEX_00001 C12 C13 SING 28 M_DEX_00001 C12 H211 SING 29 M_DEX_00001 C12 H221 SING 30 M_DEX_00001 C13 C14 SING 31 M_DEX_00001 C13 C17 SING 32 M_DEX_00001 C13 C18 SING 33 M_DEX_00001 C14 C15 SING 34 M_DEX_00001 C14 H14 SING 35 M_DEX_00001 C15 C16 SING 36 M_DEX_00001 C15 H511 SING 37 M_DEX_00001 C15 H521 SING 38 M_DEX_00001 C16 C17 SING 39 M_DEX_00001 C16 C22 SING 40 M_DEX_00001 C16 H16 SING 41 M_DEX_00001 C17 C20 SING 42 M_DEX_00001 C17 O3 SING 43 M_DEX_00001 C18 H811 SING 44 M_DEX_00001 C18 H821 SING 45 M_DEX_00001 C18 H831 SING 46 M_DEX_00001 C19 H911 SING 47 M_DEX_00001 C19 H921 SING 48 M_DEX_00001 C19 H931 SING 49 M_DEX_00001 C20 C21 SING 50 M_DEX_00001 C20 O4 DOUB 51 M_DEX_00001 C21 O5 SING 52 M_DEX_00001 C21 H112 SING 53 M_DEX_00001 C21 H122 SING 54 M_DEX_00001 C22 H212 SING 55 M_DEX_00001 C22 H222 SING 56 M_DEX_00001 C22 H232 SING 57 M_DEX_00001 O2 HO2 SING 58 M_DEX_00001 O3 H3 SING 59 M_DEX_00001 O5 H5 SING 60 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DEX_00001 SMILES 'CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C' M_DEX_00001 SMILES_CANONICAL ;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C ; M_DEX_00001 InChI ;InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 ; M_DEX_00001 InChIKey UREBDLICKHMUKA-CXSFZGCWSA-N # _pdbx_chem_comp_model_audit.model_id M_DEX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DFA_00001 # _pdbx_chem_comp_model.id M_DFA_00001 _pdbx_chem_comp_model.comp_id DFA # _pdbx_chem_comp_model_reference.model_id M_DFA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YABGUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DFA_00001 experiment_temperature 100.0 M_DFA_00001 publication_doi 10.1039/c000922a M_DFA_00001 r_factor 3.75 M_DFA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DFA_00001 C8 C 0 8.956 2.692 2.615 1 M_DFA_00001 O11 O 0 9.067 2.069 1.572 2 M_DFA_00001 C5 C 0 12.800 0.452 3.152 3 M_DFA_00001 C4 C 0 11.676 1.166 3.531 4 M_DFA_00001 C3 C 0 11.427 2.441 3.024 5 M_DFA_00001 C2 C 0 12.330 2.970 2.113 6 M_DFA_00001 C1 C 0 13.453 2.249 1.721 7 M_DFA_00001 C6 C 0 13.694 0.995 2.243 8 M_DFA_00001 C10 C 0 10.235 4.686 3.411 9 M_DFA_00001 C16 C 0 9.944 5.405 2.256 10 M_DFA_00001 C15 C 0 10.006 6.795 2.249 11 M_DFA_00001 C14 C 0 10.378 7.477 3.393 12 M_DFA_00001 C13 C 0 10.677 6.771 4.547 13 M_DFA_00001 C12 C 0 10.595 5.379 4.562 14 M_DFA_00001 C11 C 0 10.155 3.161 3.444 15 M_DFA_00001 "O1'" O 0 7.817 3.032 3.148 16 M_DFA_00001 H5 H 0 12.960 -0.411 3.515 17 M_DFA_00001 H4 H 0 11.064 0.780 4.147 18 M_DFA_00001 H2 H 0 12.181 3.836 1.753 19 M_DFA_00001 H1 H 0 14.058 2.621 1.089 20 M_DFA_00001 H6 H 0 14.467 0.508 1.982 21 M_DFA_00001 H16 H 0 9.699 4.942 1.464 22 M_DFA_00001 H15 H 0 9.793 7.277 1.459 23 M_DFA_00001 H14 H 0 10.427 8.425 3.389 24 M_DFA_00001 H13 H 0 10.939 7.238 5.331 25 M_DFA_00001 H12 H 0 10.786 4.903 5.361 26 M_DFA_00001 H11 H 0 9.973 2.901 4.392 27 M_DFA_00001 "H1'" H 0 6.898 2.668 2.593 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DFA_00001 C8 O11 DOUB 1 M_DFA_00001 C8 C11 SING 2 M_DFA_00001 C8 "O1'" SING 3 M_DFA_00001 C5 C4 DOUB 4 M_DFA_00001 C5 C6 SING 5 M_DFA_00001 C5 H5 SING 6 M_DFA_00001 C4 C3 SING 7 M_DFA_00001 C4 H4 SING 8 M_DFA_00001 C3 C2 DOUB 9 M_DFA_00001 C3 C11 SING 10 M_DFA_00001 C2 C1 SING 11 M_DFA_00001 C2 H2 SING 12 M_DFA_00001 C1 C6 DOUB 13 M_DFA_00001 C1 H1 SING 14 M_DFA_00001 C6 H6 SING 15 M_DFA_00001 C10 C16 DOUB 16 M_DFA_00001 C10 C12 SING 17 M_DFA_00001 C10 C11 SING 18 M_DFA_00001 C16 C15 SING 19 M_DFA_00001 C16 H16 SING 20 M_DFA_00001 C15 C14 DOUB 21 M_DFA_00001 C15 H15 SING 22 M_DFA_00001 C14 C13 SING 23 M_DFA_00001 C14 H14 SING 24 M_DFA_00001 C13 C12 DOUB 25 M_DFA_00001 C13 H13 SING 26 M_DFA_00001 C12 H12 SING 27 M_DFA_00001 C11 H11 SING 28 M_DFA_00001 "O1'" "H1'" SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DFA_00001 SMILES 'c1ccc(cc1)C(c2ccccc2)C(=O)O' M_DFA_00001 SMILES_CANONICAL 'c1ccc(cc1)C(c2ccccc2)C(=O)O' M_DFA_00001 InChI ;InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16) ; M_DFA_00001 InChIKey PYHXGXCGESYPCW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DFA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DFH_00001 # _pdbx_chem_comp_model.id M_DFH_00001 _pdbx_chem_comp_model.comp_id DFH # _pdbx_chem_comp_model_reference.model_id M_DFH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CINVEA10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DFH_00001 experiment_temperature 295.0 M_DFH_00001 publication_doi None M_DFH_00001 r_factor 6.5 M_DFH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DFH_00001 C1 C 0 5.022 -0.021 1.385 1 M_DFH_00001 C2 C 0 6.312 -0.086 0.835 2 M_DFH_00001 C3 C 0 6.627 0.713 -0.264 3 M_DFH_00001 C4 C 0 5.677 1.565 -0.826 4 M_DFH_00001 C5 C 0 4.407 1.620 -0.263 5 M_DFH_00001 C6 C 0 4.050 0.836 0.848 6 M_DFH_00001 C7 C 0 2.644 0.979 1.487 7 M_DFH_00001 C8 C 0 2.603 2.332 2.242 8 M_DFH_00001 C9 C 0 1.774 3.373 1.834 9 M_DFH_00001 C10 C 0 1.784 4.608 2.480 10 M_DFH_00001 C11 C 0 2.642 4.817 3.550 11 M_DFH_00001 O15 O 0 1.675 1.019 0.419 12 M_DFH_00001 C14 C 0 2.249 -0.157 2.464 13 M_DFH_00001 C13 C 0 3.461 2.551 3.319 14 M_DFH_00001 C12 C 0 3.475 3.777 3.973 15 M_DFH_00001 H1 H 0 4.922 -0.553 2.108 16 M_DFH_00001 H2 H 0 6.994 -0.691 1.173 17 M_DFH_00001 H3 H 0 7.599 0.743 -0.705 18 M_DFH_00001 H4 H 0 5.889 2.090 -1.771 19 M_DFH_00001 H5 H 0 3.678 2.193 -0.590 20 M_DFH_00001 H6 H 0 1.105 3.212 0.981 21 M_DFH_00001 H7 H 0 1.174 5.336 2.085 22 M_DFH_00001 H8 H 0 2.625 5.682 4.085 23 M_DFH_00001 H9 H 0 1.451 0.086 0.130 24 M_DFH_00001 H10 H 0 1.364 -0.017 2.790 25 M_DFH_00001 H11 H 0 2.349 -1.054 1.832 26 M_DFH_00001 H12 H 0 2.953 -0.155 3.212 27 M_DFH_00001 H13 H 0 4.041 1.865 3.648 28 M_DFH_00001 H14 H 0 4.145 3.938 4.821 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DFH_00001 C1 C2 DOUB 1 M_DFH_00001 C1 C6 SING 2 M_DFH_00001 O15 C7 SING 3 M_DFH_00001 C2 C3 SING 4 M_DFH_00001 C14 C7 SING 5 M_DFH_00001 C7 C6 SING 6 M_DFH_00001 C7 C8 SING 7 M_DFH_00001 C6 C5 DOUB 8 M_DFH_00001 C3 C4 DOUB 9 M_DFH_00001 C5 C4 SING 10 M_DFH_00001 C8 C9 DOUB 11 M_DFH_00001 C8 C13 SING 12 M_DFH_00001 C9 C10 SING 13 M_DFH_00001 C13 C12 DOUB 14 M_DFH_00001 C10 C11 DOUB 15 M_DFH_00001 C12 C11 SING 16 M_DFH_00001 C1 H1 SING 17 M_DFH_00001 C2 H2 SING 18 M_DFH_00001 C3 H3 SING 19 M_DFH_00001 C4 H4 SING 20 M_DFH_00001 C5 H5 SING 21 M_DFH_00001 C9 H6 SING 22 M_DFH_00001 C10 H7 SING 23 M_DFH_00001 C11 H8 SING 24 M_DFH_00001 O15 H9 SING 25 M_DFH_00001 C14 H10 SING 26 M_DFH_00001 C14 H11 SING 27 M_DFH_00001 C14 H12 SING 28 M_DFH_00001 C13 H13 SING 29 M_DFH_00001 C12 H14 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DFH_00001 SMILES 'CC(c1ccccc1)(c2ccccc2)O' M_DFH_00001 SMILES_CANONICAL 'CC(c1ccccc1)(c2ccccc2)O' M_DFH_00001 InChI 'InChI=1S/C14H14O/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,15H,1H3' M_DFH_00001 InChIKey GIMDPFBLSKQRNP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DFH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DFL_00001 # _pdbx_chem_comp_model.id M_DFL_00001 _pdbx_chem_comp_model.comp_id DFL # _pdbx_chem_comp_model_reference.model_id M_DFL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NUYRII # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DFL_00001 experiment_temperature 295.0 M_DFL_00001 publication_doi None M_DFL_00001 r_factor 4.8 M_DFL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DFL_00001 C1 C 0 1.946 5.601 11.274 1 M_DFL_00001 C2 C 0 1.139 5.674 12.387 2 M_DFL_00001 C3 C 0 0.156 6.632 12.455 3 M_DFL_00001 C4 C 0 -0.041 7.532 11.402 4 M_DFL_00001 C5 C 0 0.781 7.446 10.284 5 M_DFL_00001 C6 C 0 1.782 6.469 10.215 6 M_DFL_00001 C7 C 0 -1.060 8.595 11.483 7 M_DFL_00001 C8 C 0 -1.094 9.540 10.318 8 M_DFL_00001 C9 C 0 -0.591 8.936 9.032 9 M_DFL_00001 O1 O 0 0.686 8.292 9.216 10 M_DFL_00001 C10 C 0 -0.437 9.951 7.936 11 M_DFL_00001 C11 C 0 0.598 10.878 7.953 12 M_DFL_00001 C12 C 0 0.712 11.856 6.975 13 M_DFL_00001 C13 C 0 -0.233 11.921 5.966 14 M_DFL_00001 C14 C 0 -1.270 11.002 5.937 15 M_DFL_00001 C15 C 0 -1.366 10.035 6.918 16 M_DFL_00001 O2 O 0 -1.794 8.721 12.449 17 M_DFL_00001 O4 O 0 -0.172 12.851 4.962 18 M_DFL_00001 H1 H 0 2.539 4.904 11.210 19 M_DFL_00001 H2 H 0 1.326 5.137 13.108 20 M_DFL_00001 H3 H 0 -0.373 6.782 13.253 21 M_DFL_00001 H6 H 0 2.323 6.472 9.400 22 M_DFL_00001 H81 H 0 -1.946 9.886 10.211 23 M_DFL_00001 H82 H 0 -0.542 10.305 10.588 24 M_DFL_00001 H9 H 0 -1.252 8.241 8.705 25 M_DFL_00001 H11 H 0 1.251 10.833 8.647 26 M_DFL_00001 H12 H 0 1.439 12.494 6.938 27 M_DFL_00001 H14 H 0 -1.861 11.066 5.171 28 M_DFL_00001 H15 H 0 -2.086 9.374 6.909 29 M_DFL_00001 HO4 H 0 0.570 13.409 5.098 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DFL_00001 C1 C2 DOUB 1 M_DFL_00001 C1 C6 SING 2 M_DFL_00001 C1 H1 SING 3 M_DFL_00001 C2 C3 SING 4 M_DFL_00001 C2 H2 SING 5 M_DFL_00001 C3 C4 DOUB 6 M_DFL_00001 C3 H3 SING 7 M_DFL_00001 C4 C5 SING 8 M_DFL_00001 C4 C7 SING 9 M_DFL_00001 C5 C6 DOUB 10 M_DFL_00001 C5 O1 SING 11 M_DFL_00001 C6 H6 SING 12 M_DFL_00001 C7 C8 SING 13 M_DFL_00001 C7 O2 DOUB 14 M_DFL_00001 C8 C9 SING 15 M_DFL_00001 C8 H81 SING 16 M_DFL_00001 C8 H82 SING 17 M_DFL_00001 C9 O1 SING 18 M_DFL_00001 C9 C10 SING 19 M_DFL_00001 C9 H9 SING 20 M_DFL_00001 C10 C11 DOUB 21 M_DFL_00001 C10 C15 SING 22 M_DFL_00001 C11 C12 SING 23 M_DFL_00001 C11 H11 SING 24 M_DFL_00001 C12 C13 DOUB 25 M_DFL_00001 C12 H12 SING 26 M_DFL_00001 C13 C14 SING 27 M_DFL_00001 C13 O4 SING 28 M_DFL_00001 C14 C15 DOUB 29 M_DFL_00001 C14 H14 SING 30 M_DFL_00001 C15 H15 SING 31 M_DFL_00001 O4 HO4 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DFL_00001 SMILES 'c1ccc2c(c1)C(=O)CC(O2)c3ccc(cc3)O' M_DFL_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)C[C@H](O2)c3ccc(cc3)O' M_DFL_00001 InChI ;InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1 ; M_DFL_00001 InChIKey ZLHVIYHWWQYJID-HNNXBMFYSA-N # _pdbx_chem_comp_model_audit.model_id M_DFL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DGX_00001 # _pdbx_chem_comp_model.id M_DGX_00001 _pdbx_chem_comp_model.comp_id DGX # _pdbx_chem_comp_model_reference.model_id M_DGX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIGOXN10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DGX_00001 experiment_temperature 295.0 M_DGX_00001 publication_doi 10.1107/S0567740880007297 M_DGX_00001 r_factor 4.2 M_DGX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DGX_00001 C1 C 0 3.423 0.639 7.913 1 M_DGX_00001 C2 C 0 3.470 -0.201 6.643 2 M_DGX_00001 C3 C 0 2.308 0.161 5.713 3 M_DGX_00001 O3 O 0 2.374 1.516 5.232 4 M_DGX_00001 C4 C 0 1.003 0.054 6.459 5 M_DGX_00001 C5 C 0 0.951 0.931 7.709 6 M_DGX_00001 C6 C 0 -0.412 0.882 8.409 7 M_DGX_00001 C7 C 0 -0.654 -0.458 9.101 8 M_DGX_00001 C8 C 0 0.455 -0.781 10.096 9 M_DGX_00001 C9 C 0 1.828 -0.780 9.387 10 M_DGX_00001 C10 C 0 2.099 0.600 8.698 11 M_DGX_00001 C11 C 0 2.939 -1.215 10.353 12 M_DGX_00001 C12 C 0 2.603 -2.552 10.991 13 M_DGX_00001 O12 O 0 3.679 -3.026 11.822 14 M_DGX_00001 C13 C 0 1.303 -2.524 11.821 15 M_DGX_00001 C14 C 0 0.132 -2.048 10.908 16 M_DGX_00001 O14 O 0 -1.038 -1.811 11.735 17 M_DGX_00001 C15 C 0 -0.236 -3.301 10.125 18 M_DGX_00001 C16 C 0 -0.225 -4.397 11.198 19 M_DGX_00001 C17 C 0 0.947 -4.032 12.137 20 M_DGX_00001 C18 C 0 1.478 -1.634 13.049 21 M_DGX_00001 C19 C 0 2.211 1.715 9.752 22 M_DGX_00001 C1X C 0 3.390 1.877 4.367 23 M_DGX_00001 C1Y C 0 6.182 5.637 2.081 24 M_DGX_00001 C1Z C 0 6.556 8.366 -2.348 25 M_DGX_00001 C20 C 0 0.725 -4.340 13.585 26 M_DGX_00001 C21 C 0 -0.543 -4.102 14.338 27 M_DGX_00001 O21 O 0 -0.205 -4.422 15.716 28 M_DGX_00001 C22 C 0 1.606 -4.880 14.423 29 M_DGX_00001 C23 C 0 1.022 -4.949 15.747 30 M_DGX_00001 O23 O 0 1.505 -5.375 16.791 31 M_DGX_00001 C2X C 0 2.851 2.984 3.473 32 M_DGX_00001 C2Y C 0 7.571 6.076 1.668 33 M_DGX_00001 C2Z C 0 6.318 9.738 -2.942 34 M_DGX_00001 C3X C 0 3.919 3.672 2.632 35 M_DGX_00001 O3X O 0 4.400 2.812 1.566 36 M_DGX_00001 C3Y C 0 7.499 7.334 0.799 37 M_DGX_00001 O3Y O 0 7.143 8.412 1.658 38 M_DGX_00001 C3Z C 0 6.633 9.701 -4.432 39 M_DGX_00001 O3Z O 0 5.669 8.944 -5.146 40 M_DGX_00001 C4X C 0 5.118 4.045 3.507 41 M_DGX_00001 O4X O 0 6.273 4.402 2.732 42 M_DGX_00001 C4Y C 0 6.478 7.154 -0.316 43 M_DGX_00001 O4Y O 0 6.312 8.420 -0.973 44 M_DGX_00001 C4Z C 0 8.008 9.074 -4.669 45 M_DGX_00001 O4Z O 0 8.208 8.851 -6.070 46 M_DGX_00001 C5X C 0 5.568 2.883 4.400 47 M_DGX_00001 O5X O 0 4.463 2.396 5.164 48 M_DGX_00001 C5Y C 0 5.135 6.666 0.212 49 M_DGX_00001 O5Y O 0 5.386 5.436 0.916 50 M_DGX_00001 C5Z C 0 8.209 7.769 -3.904 51 M_DGX_00001 O5Z O 0 7.917 8.003 -2.523 52 M_DGX_00001 C6X C 0 6.610 3.341 5.395 53 M_DGX_00001 C6Y C 0 4.120 6.354 -0.871 54 M_DGX_00001 C6Z C 0 9.641 7.283 -3.951 55 M_DGX_00001 H1 H 0 4.204 0.468 8.554 56 M_DGX_00001 H1A H 0 3.554 1.512 7.696 57 M_DGX_00001 H2 H 0 3.352 -1.144 6.870 58 M_DGX_00001 H2A H 0 4.313 -0.096 6.180 59 M_DGX_00001 H3 H 0 2.455 -0.476 4.942 60 M_DGX_00001 H4 H 0 0.870 -0.855 6.679 61 M_DGX_00001 H4A H 0 0.152 0.333 5.874 62 M_DGX_00001 H5 H 0 1.159 1.803 7.374 63 M_DGX_00001 H6 H 0 -0.594 1.577 8.985 64 M_DGX_00001 H6A H 0 -1.150 1.045 7.695 65 M_DGX_00001 H7 H 0 -0.717 -1.134 8.507 66 M_DGX_00001 H7A H 0 -1.518 -0.541 9.552 67 M_DGX_00001 H8 H 0 0.513 0.001 10.720 68 M_DGX_00001 H9 H 0 1.749 -1.425 8.738 69 M_DGX_00001 H11 H 0 3.041 -0.558 11.059 70 M_DGX_00001 H11A H 0 3.808 -1.321 9.865 71 M_DGX_00001 H12 H 0 2.467 -3.187 10.219 72 M_DGX_00001 HO12 H 0 4.407 -2.659 11.596 73 M_DGX_00001 HO14 H 0 -1.117 -0.930 11.879 74 M_DGX_00001 H15 H 0 -1.139 -3.092 9.767 75 M_DGX_00001 H15A H 0 0.451 -3.336 9.502 76 M_DGX_00001 H16 H 0 -0.159 -5.319 10.835 77 M_DGX_00001 H16A H 0 -1.105 -4.417 11.738 78 M_DGX_00001 H17 H 0 1.798 -4.511 11.849 79 M_DGX_00001 H18 H 0 0.684 -1.733 13.631 80 M_DGX_00001 H18A H 0 1.772 -0.744 12.865 81 M_DGX_00001 H18B H 0 2.265 -1.931 13.549 82 M_DGX_00001 H19 H 0 2.952 1.551 10.219 83 M_DGX_00001 H19A H 0 2.339 2.586 9.212 84 M_DGX_00001 H19B H 0 1.403 1.758 10.308 85 M_DGX_00001 H1X H 0 3.776 1.115 3.918 86 M_DGX_00001 H1Y H 0 5.688 6.282 2.721 87 M_DGX_00001 H1Z H 0 5.865 7.664 -2.819 88 M_DGX_00001 H21 H 0 -0.923 -3.095 14.165 89 M_DGX_00001 H21A H 0 -1.297 -4.729 14.114 90 M_DGX_00001 H22 H 0 2.505 -5.238 14.236 91 M_DGX_00001 H2X H 0 2.422 3.744 4.196 92 M_DGX_00001 H2XA H 0 2.244 2.613 2.864 93 M_DGX_00001 H2Y H 0 8.072 6.326 2.424 94 M_DGX_00001 H2YA H 0 8.017 5.402 1.188 95 M_DGX_00001 H2Z H 0 5.234 9.895 -2.734 96 M_DGX_00001 H2ZA H 0 7.000 10.326 -2.455 97 M_DGX_00001 H3X H 0 3.475 4.488 2.234 98 M_DGX_00001 HO3X H 0 5.098 3.331 1.125 99 M_DGX_00001 H3Y H 0 8.384 7.493 0.379 100 M_DGX_00001 HO3Y H 0 7.034 9.286 1.058 101 M_DGX_00001 H3Z H 0 6.681 10.790 -4.795 102 M_DGX_00001 HO3Z H 0 4.726 9.304 -5.289 103 M_DGX_00001 H4X H 0 4.877 4.821 4.106 104 M_DGX_00001 H4Y H 0 6.796 6.509 -0.901 105 M_DGX_00001 H4Z H 0 8.785 9.799 -4.241 106 M_DGX_00001 HO4Z H 0 7.139 8.828 -6.312 107 M_DGX_00001 H5X H 0 5.838 2.198 3.850 108 M_DGX_00001 H5Y H 0 4.797 7.330 0.853 109 M_DGX_00001 H5Z H 0 7.508 7.068 -4.361 110 M_DGX_00001 H6X H 0 6.108 4.096 5.842 111 M_DGX_00001 H6XA H 0 7.492 3.614 4.860 112 M_DGX_00001 H6XB H 0 6.888 2.524 5.732 113 M_DGX_00001 H6Y H 0 4.607 5.584 -1.589 114 M_DGX_00001 H6YA H 0 3.921 7.331 -1.420 115 M_DGX_00001 H6YB H 0 3.155 5.979 -0.484 116 M_DGX_00001 H6Z H 0 9.756 7.330 -4.979 117 M_DGX_00001 H6ZA H 0 9.504 6.336 -3.289 118 M_DGX_00001 H6ZB H 0 10.374 8.017 -3.573 119 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DGX_00001 C1 C2 SING 1 M_DGX_00001 C1 C10 SING 2 M_DGX_00001 C2 C3 SING 3 M_DGX_00001 C3 O3 SING 4 M_DGX_00001 C3 C4 SING 5 M_DGX_00001 O3 C1X SING 6 M_DGX_00001 C4 C5 SING 7 M_DGX_00001 C5 C6 SING 8 M_DGX_00001 C5 C10 SING 9 M_DGX_00001 C6 C7 SING 10 M_DGX_00001 C7 C8 SING 11 M_DGX_00001 C8 C9 SING 12 M_DGX_00001 C8 C14 SING 13 M_DGX_00001 C9 C10 SING 14 M_DGX_00001 C9 C11 SING 15 M_DGX_00001 C10 C19 SING 16 M_DGX_00001 C11 C12 SING 17 M_DGX_00001 C12 O12 SING 18 M_DGX_00001 C12 C13 SING 19 M_DGX_00001 C13 C14 SING 20 M_DGX_00001 C13 C17 SING 21 M_DGX_00001 C13 C18 SING 22 M_DGX_00001 C14 O14 SING 23 M_DGX_00001 C14 C15 SING 24 M_DGX_00001 C15 C16 SING 25 M_DGX_00001 C16 C17 SING 26 M_DGX_00001 C17 C20 SING 27 M_DGX_00001 C1X C2X SING 28 M_DGX_00001 C1X O5X SING 29 M_DGX_00001 C1Y C2Y SING 30 M_DGX_00001 C1Y O4X SING 31 M_DGX_00001 C1Y O5Y SING 32 M_DGX_00001 C1Z C2Z SING 33 M_DGX_00001 C1Z O4Y SING 34 M_DGX_00001 C1Z O5Z SING 35 M_DGX_00001 C20 C21 SING 36 M_DGX_00001 C20 C22 DOUB 37 M_DGX_00001 C21 O21 SING 38 M_DGX_00001 O21 C23 SING 39 M_DGX_00001 C22 C23 SING 40 M_DGX_00001 C23 O23 DOUB 41 M_DGX_00001 C2X C3X SING 42 M_DGX_00001 C2Y C3Y SING 43 M_DGX_00001 C2Z C3Z SING 44 M_DGX_00001 C3X O3X SING 45 M_DGX_00001 C3X C4X SING 46 M_DGX_00001 C3Y O3Y SING 47 M_DGX_00001 C3Y C4Y SING 48 M_DGX_00001 C3Z O3Z SING 49 M_DGX_00001 C3Z C4Z SING 50 M_DGX_00001 C4X O4X SING 51 M_DGX_00001 C4X C5X SING 52 M_DGX_00001 C4Y O4Y SING 53 M_DGX_00001 C4Y C5Y SING 54 M_DGX_00001 C4Z O4Z SING 55 M_DGX_00001 C4Z C5Z SING 56 M_DGX_00001 C5X O5X SING 57 M_DGX_00001 C5X C6X SING 58 M_DGX_00001 C5Y O5Y SING 59 M_DGX_00001 C5Y C6Y SING 60 M_DGX_00001 C5Z O5Z SING 61 M_DGX_00001 C5Z C6Z SING 62 M_DGX_00001 C1 H1 SING 63 M_DGX_00001 C1 H1A SING 64 M_DGX_00001 C2 H2 SING 65 M_DGX_00001 C2 H2A SING 66 M_DGX_00001 C3 H3 SING 67 M_DGX_00001 C4 H4 SING 68 M_DGX_00001 C4 H4A SING 69 M_DGX_00001 C5 H5 SING 70 M_DGX_00001 C6 H6 SING 71 M_DGX_00001 C6 H6A SING 72 M_DGX_00001 C7 H7 SING 73 M_DGX_00001 C7 H7A SING 74 M_DGX_00001 C8 H8 SING 75 M_DGX_00001 C9 H9 SING 76 M_DGX_00001 C11 H11 SING 77 M_DGX_00001 C11 H11A SING 78 M_DGX_00001 C12 H12 SING 79 M_DGX_00001 O12 HO12 SING 80 M_DGX_00001 O14 HO14 SING 81 M_DGX_00001 C15 H15 SING 82 M_DGX_00001 C15 H15A SING 83 M_DGX_00001 C16 H16 SING 84 M_DGX_00001 C16 H16A SING 85 M_DGX_00001 C17 H17 SING 86 M_DGX_00001 C18 H18 SING 87 M_DGX_00001 C18 H18A SING 88 M_DGX_00001 C18 H18B SING 89 M_DGX_00001 C19 H19 SING 90 M_DGX_00001 C19 H19A SING 91 M_DGX_00001 C19 H19B SING 92 M_DGX_00001 C1X H1X SING 93 M_DGX_00001 C1Y H1Y SING 94 M_DGX_00001 C1Z H1Z SING 95 M_DGX_00001 C21 H21 SING 96 M_DGX_00001 C21 H21A SING 97 M_DGX_00001 C22 H22 SING 98 M_DGX_00001 C2X H2X SING 99 M_DGX_00001 C2X H2XA SING 100 M_DGX_00001 C2Y H2Y SING 101 M_DGX_00001 C2Y H2YA SING 102 M_DGX_00001 C2Z H2Z SING 103 M_DGX_00001 C2Z H2ZA SING 104 M_DGX_00001 C3X H3X SING 105 M_DGX_00001 O3X HO3X SING 106 M_DGX_00001 C3Y H3Y SING 107 M_DGX_00001 O3Y HO3Y SING 108 M_DGX_00001 C3Z H3Z SING 109 M_DGX_00001 O3Z HO3Z SING 110 M_DGX_00001 C4X H4X SING 111 M_DGX_00001 C4Y H4Y SING 112 M_DGX_00001 C4Z H4Z SING 113 M_DGX_00001 O4Z HO4Z SING 114 M_DGX_00001 C5X H5X SING 115 M_DGX_00001 C5Y H5Y SING 116 M_DGX_00001 C5Z H5Z SING 117 M_DGX_00001 C6X H6X SING 118 M_DGX_00001 C6X H6XA SING 119 M_DGX_00001 C6X H6XB SING 120 M_DGX_00001 C6Y H6Y SING 121 M_DGX_00001 C6Y H6YA SING 122 M_DGX_00001 C6Y H6YB SING 123 M_DGX_00001 C6Z H6Z SING 124 M_DGX_00001 C6Z H6ZA SING 125 M_DGX_00001 C6Z H6ZB SING 126 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DGX_00001 SMILES ;CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O ; M_DGX_00001 SMILES_CANONICAL ;C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O ; M_DGX_00001 InChI ;InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 ; M_DGX_00001 InChIKey LTMHDMANZUZIPE-PUGKRICDSA-N # _pdbx_chem_comp_model_audit.model_id M_DGX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DH2_00001 # _pdbx_chem_comp_model.id M_DH2_00001 _pdbx_chem_comp_model.comp_id DH2 # _pdbx_chem_comp_model_reference.model_id M_DH2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LORKEI01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DH2_00001 experiment_temperature 295.0 M_DH2_00001 publication_doi None M_DH2_00001 r_factor 3.72 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DH2_00001 C1 C 0 10.766 1.729 4.640 1 M_DH2_00001 C2 C 0 11.661 0.750 5.003 2 M_DH2_00001 C3 C 0 11.987 0.537 6.356 3 M_DH2_00001 C4 C 0 11.370 1.370 7.325 4 M_DH2_00001 C5 C 0 10.481 2.338 6.972 5 M_DH2_00001 C6 C 0 10.186 2.529 5.614 6 M_DH2_00001 C9 C 0 12.895 -0.485 6.776 7 M_DH2_00001 C10 C 0 13.083 -0.702 8.261 8 M_DH2_00001 C11 C 0 12.931 0.623 8.997 9 M_DH2_00001 C14 C 0 12.950 0.554 10.486 10 M_DH2_00001 C15 C 0 13.642 1.513 11.203 11 M_DH2_00001 C16 C 0 13.646 1.500 12.590 12 M_DH2_00001 C17 C 0 12.959 0.525 13.270 13 M_DH2_00001 C18 C 0 12.236 -0.430 12.580 14 M_DH2_00001 C19 C 0 12.239 -0.426 11.189 15 M_DH2_00001 O12 O 0 11.641 1.210 8.647 16 M_DH2_00001 O13 O 0 13.503 -1.227 5.995 17 M_DH2_00001 O23 O 0 11.484 -1.374 13.212 18 M_DH2_00001 O24 O 0 12.940 0.431 14.639 19 M_DH2_00001 O27 O 0 14.372 -1.227 8.541 20 M_DH2_00001 O29 O 0 9.338 3.513 5.251 21 M_DH2_00001 O30 O 0 12.183 -0.035 4.036 22 M_DH2_00001 H1 H 0 10.529 1.786 3.716 23 M_DH2_00001 HB H 0 9.995 2.734 7.709 24 M_DH2_00001 HD H 0 12.394 -1.244 8.645 25 M_DH2_00001 H11 H 0 13.626 1.230 8.707 26 M_DH2_00001 H15 H 0 14.012 2.169 10.603 27 M_DH2_00001 H16 H 0 14.023 2.239 13.087 28 M_DH2_00001 H19 H 0 11.802 -1.097 10.653 29 M_DH2_00001 H23 H 0 11.685 -1.622 14.006 30 M_DH2_00001 H24 H 0 13.384 1.127 14.862 31 M_DH2_00001 H27 H 0 14.547 -1.766 7.920 32 M_DH2_00001 HC H 0 9.028 3.966 6.026 33 M_DH2_00001 HA H 0 12.594 -0.735 4.274 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DH2_00001 C1 C2 DOUB 1 M_DH2_00001 C1 C6 SING 2 M_DH2_00001 C1 H1 SING 3 M_DH2_00001 C2 C3 SING 4 M_DH2_00001 C2 O30 SING 5 M_DH2_00001 C3 C4 DOUB 6 M_DH2_00001 C3 C9 SING 7 M_DH2_00001 C4 C5 SING 8 M_DH2_00001 C4 O12 SING 9 M_DH2_00001 C5 C6 DOUB 10 M_DH2_00001 C5 HB SING 11 M_DH2_00001 C6 O29 SING 12 M_DH2_00001 C9 C10 SING 13 M_DH2_00001 C9 O13 DOUB 14 M_DH2_00001 C10 C11 SING 15 M_DH2_00001 C10 O27 SING 16 M_DH2_00001 C10 HD SING 17 M_DH2_00001 C11 C14 SING 18 M_DH2_00001 C11 O12 SING 19 M_DH2_00001 C11 H11 SING 20 M_DH2_00001 C14 C15 DOUB 21 M_DH2_00001 C14 C19 SING 22 M_DH2_00001 C15 C16 SING 23 M_DH2_00001 C15 H15 SING 24 M_DH2_00001 C16 C17 DOUB 25 M_DH2_00001 C16 H16 SING 26 M_DH2_00001 C17 C18 SING 27 M_DH2_00001 C17 O24 SING 28 M_DH2_00001 C18 C19 DOUB 29 M_DH2_00001 C18 O23 SING 30 M_DH2_00001 C19 H19 SING 31 M_DH2_00001 O23 H23 SING 32 M_DH2_00001 O24 H24 SING 33 M_DH2_00001 O27 H27 SING 34 M_DH2_00001 O29 HC SING 35 M_DH2_00001 O30 HA SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DH2_00001 SMILES 'c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O)O' M_DH2_00001 SMILES_CANONICAL 'c1cc(c(cc1[C@H]2[C@@H](C(=O)c3c(cc(cc3O2)O)O)O)O)O' M_DH2_00001 InChI ;InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1 ; M_DH2_00001 InChIKey CXQWRCVTCMQVQX-CABCVRRESA-N # _pdbx_chem_comp_model_audit.model_id M_DH2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DHB_00001 # _pdbx_chem_comp_model.id M_DHB_00001 _pdbx_chem_comp_model.comp_id DHB # _pdbx_chem_comp_model_reference.model_id M_DHB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RUWHOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DHB_00001 experiment_temperature 298.0 M_DHB_00001 publication_doi 10.1021/cg100484a M_DHB_00001 r_factor 3.8 M_DHB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DHB_00001 C1 C 0 4.056 4.055 13.378 1 M_DHB_00001 C2 C 0 3.113 3.359 14.108 2 M_DHB_00001 C3 C 0 2.613 2.156 13.668 3 M_DHB_00001 O3 O 0 1.693 1.425 14.355 4 M_DHB_00001 C4 C 0 3.056 1.648 12.452 5 M_DHB_00001 O4 O 0 2.572 0.472 11.955 6 M_DHB_00001 C5 C 0 3.991 2.332 11.711 7 M_DHB_00001 C6 C 0 4.499 3.531 12.172 8 M_DHB_00001 C C 0 4.565 5.338 13.893 9 M_DHB_00001 O1 O 0 4.109 5.826 14.941 10 M_DHB_00001 O2 O 0 5.503 5.908 13.209 11 M_DHB_00001 H2 H 0 2.796 3.681 14.932 12 M_DHB_00001 HO3 H 0 1.460 1.840 15.204 13 M_DHB_00001 HO4 H 0 2.047 0.056 12.524 14 M_DHB_00001 H5 H 0 4.284 1.987 10.837 15 M_DHB_00001 H6 H 0 5.128 3.980 11.649 16 M_DHB_00001 HO2 H 0 5.801 6.720 13.633 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DHB_00001 C1 C2 DOUB 1 M_DHB_00001 C1 C6 SING 2 M_DHB_00001 C1 C SING 3 M_DHB_00001 C2 C3 SING 4 M_DHB_00001 C2 H2 SING 5 M_DHB_00001 C3 O3 SING 6 M_DHB_00001 C3 C4 DOUB 7 M_DHB_00001 O3 HO3 SING 8 M_DHB_00001 C4 O4 SING 9 M_DHB_00001 C4 C5 SING 10 M_DHB_00001 O4 HO4 SING 11 M_DHB_00001 C5 C6 DOUB 12 M_DHB_00001 C5 H5 SING 13 M_DHB_00001 C6 H6 SING 14 M_DHB_00001 C O1 DOUB 15 M_DHB_00001 C O2 SING 16 M_DHB_00001 O2 HO2 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DHB_00001 SMILES 'c1cc(c(cc1C(=O)O)O)O' M_DHB_00001 SMILES_CANONICAL 'c1cc(c(cc1C(=O)O)O)O' M_DHB_00001 InChI 'InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)' M_DHB_00001 InChIKey YQUVCSBJEUQKSH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DHB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DHC_00001 # _pdbx_chem_comp_model.id M_DHC_00001 _pdbx_chem_comp_model.comp_id DHC # _pdbx_chem_comp_model_reference.model_id M_DHC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FESNOG01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DHC_00001 experiment_temperature 298.0 M_DHC_00001 publication_doi 10.1016/j.molstruc.2011.03.001 M_DHC_00001 r_factor 3.3 M_DHC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DHC_00001 C1 C 0 5.091 0.080 1.068 1 M_DHC_00001 O1 O 0 5.892 -0.861 1.098 2 M_DHC_00001 C2 C 0 3.905 0.090 1.904 3 M_DHC_00001 C3 C 0 2.997 1.053 1.907 4 M_DHC_00001 "C1'" C 0 1.786 1.086 2.721 5 M_DHC_00001 "C2'" C 0 0.879 2.134 2.555 6 M_DHC_00001 "C3'" C 0 -0.282 2.204 3.300 7 M_DHC_00001 "C4'" C 0 -0.545 1.220 4.254 8 M_DHC_00001 "C5'" C 0 0.346 0.174 4.432 9 M_DHC_00001 "C6'" C 0 1.493 0.103 3.671 10 M_DHC_00001 "O4'" O 0 -1.678 1.395 4.987 11 M_DHC_00001 "O3'" O 0 -1.211 3.192 3.173 12 M_DHC_00001 O2 O 0 5.268 1.114 0.280 13 M_DHC_00001 HC2 H 0 3.798 -0.695 2.477 14 M_DHC_00001 HC3 H 0 3.142 1.808 1.322 15 M_DHC_00001 "H2'" H 0 1.051 2.810 1.908 16 M_DHC_00001 "H5'" H 0 0.130 -0.493 5.093 17 M_DHC_00001 "H6'" H 0 2.104 -0.666 3.793 18 M_DHC_00001 "H4'" H 0 -1.826 0.718 5.477 19 M_DHC_00001 "H3'" H 0 -1.020 3.743 2.502 20 M_DHC_00001 HO2 H 0 6.044 0.985 -0.216 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DHC_00001 C1 O1 DOUB 1 M_DHC_00001 C1 C2 SING 2 M_DHC_00001 C1 O2 SING 3 M_DHC_00001 C2 C3 DOUB 4 M_DHC_00001 C2 HC2 SING 5 M_DHC_00001 C3 "C1'" SING 6 M_DHC_00001 C3 HC3 SING 7 M_DHC_00001 "C1'" "C2'" DOUB 8 M_DHC_00001 "C1'" "C6'" SING 9 M_DHC_00001 "C2'" "C3'" SING 10 M_DHC_00001 "C2'" "H2'" SING 11 M_DHC_00001 "C3'" "C4'" DOUB 12 M_DHC_00001 "C3'" "O3'" SING 13 M_DHC_00001 "C4'" "C5'" SING 14 M_DHC_00001 "C4'" "O4'" SING 15 M_DHC_00001 "C5'" "C6'" DOUB 16 M_DHC_00001 "C5'" "H5'" SING 17 M_DHC_00001 "C6'" "H6'" SING 18 M_DHC_00001 "O4'" "H4'" SING 19 M_DHC_00001 "O3'" "H3'" SING 20 M_DHC_00001 O2 HO2 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DHC_00001 SMILES 'c1cc(c(cc1C=CC(=O)O)O)O' M_DHC_00001 SMILES_CANONICAL 'c1cc(c(cc1/C=C/C(=O)O)O)O' M_DHC_00001 InChI 'InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+' M_DHC_00001 InChIKey QAIPRVGONGVQAS-DUXPYHPUSA-N # _pdbx_chem_comp_model_audit.model_id M_DHC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DHT_00001 # _pdbx_chem_comp_model.id M_DHT_00001 _pdbx_chem_comp_model.comp_id DHT # _pdbx_chem_comp_model_reference.model_id M_DHT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YOFWEW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DHT_00001 experiment_temperature 293.0 M_DHT_00001 publication_doi 10.1021/cg800156k M_DHT_00001 r_factor 4.07 M_DHT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DHT_00001 C1 C 0 9.718 4.697 3.096 1 M_DHT_00001 C2 C 0 11.241 4.917 3.182 2 M_DHT_00001 C3 C 0 11.811 4.001 4.235 3 M_DHT_00001 O3 O 0 12.410 4.432 5.208 4 M_DHT_00001 C4 C 0 11.504 2.551 4.031 5 M_DHT_00001 C5 C 0 9.964 2.385 3.974 6 M_DHT_00001 C6 C 0 9.563 0.924 3.922 7 M_DHT_00001 C7 C 0 8.047 0.769 4.037 8 M_DHT_00001 C8 C 0 7.297 1.615 3.000 9 M_DHT_00001 C9 C 0 7.761 3.092 3.051 10 M_DHT_00001 C10 C 0 9.298 3.230 2.873 11 M_DHT_00001 C11 C 0 6.924 3.983 2.097 12 M_DHT_00001 C12 C 0 5.401 3.833 2.305 13 M_DHT_00001 C13 C 0 4.972 2.372 2.225 14 M_DHT_00001 C14 C 0 5.800 1.585 3.254 15 M_DHT_00001 C15 C 0 5.081 0.231 3.356 16 M_DHT_00001 C16 C 0 3.582 0.586 3.102 17 M_DHT_00001 C17 C 0 3.564 2.075 2.739 18 M_DHT_00001 O17 O 0 2.527 2.393 1.812 19 M_DHT_00001 C18 C 0 5.098 1.834 0.794 20 M_DHT_00001 C19 C 0 9.733 2.813 1.465 21 M_DHT_00001 H11 H 0 9.311 4.913 4.057 22 M_DHT_00001 H12 H 0 9.163 5.220 2.328 23 M_DHT_00001 H21 H 0 11.459 5.906 3.309 24 M_DHT_00001 H22 H 0 11.656 4.573 2.240 25 M_DHT_00001 H41 H 0 11.881 2.238 2.986 26 M_DHT_00001 H42 H 0 11.878 1.862 4.774 27 M_DHT_00001 H5 H 0 9.540 2.749 4.917 28 M_DHT_00001 H61 H 0 9.954 0.549 3.038 29 M_DHT_00001 H62 H 0 9.982 0.525 4.726 30 M_DHT_00001 H71 H 0 7.724 1.122 5.090 31 M_DHT_00001 H72 H 0 7.664 -0.219 3.765 32 M_DHT_00001 H8 H 0 7.574 1.205 2.059 33 M_DHT_00001 H9 H 0 7.609 3.557 4.028 34 M_DHT_00001 H111 H 0 7.185 5.017 2.222 35 M_DHT_00001 H112 H 0 7.052 3.457 1.113 36 M_DHT_00001 H121 H 0 4.810 4.425 1.711 37 M_DHT_00001 H122 H 0 5.127 4.227 3.348 38 M_DHT_00001 H14 H 0 5.525 2.092 4.223 39 M_DHT_00001 H151 H 0 5.144 -0.278 4.308 40 M_DHT_00001 H152 H 0 5.507 -0.366 2.519 41 M_DHT_00001 H161 H 0 3.071 -0.038 2.355 42 M_DHT_00001 H162 H 0 3.015 0.164 4.007 43 M_DHT_00001 H17 H 0 3.392 2.485 3.677 44 M_DHT_00001 HO7 H 0 1.997 3.073 2.092 45 M_DHT_00001 H181 H 0 4.549 0.811 0.646 46 M_DHT_00001 H182 H 0 6.019 2.026 0.570 47 M_DHT_00001 H183 H 0 4.544 2.436 0.122 48 M_DHT_00001 H191 H 0 9.292 1.866 1.047 49 M_DHT_00001 H192 H 0 10.716 2.710 1.364 50 M_DHT_00001 H193 H 0 9.284 3.399 0.658 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DHT_00001 C1 C2 SING 1 M_DHT_00001 C1 C10 SING 2 M_DHT_00001 C1 H11 SING 3 M_DHT_00001 C1 H12 SING 4 M_DHT_00001 C2 C3 SING 5 M_DHT_00001 C2 H21 SING 6 M_DHT_00001 C2 H22 SING 7 M_DHT_00001 C3 O3 DOUB 8 M_DHT_00001 C3 C4 SING 9 M_DHT_00001 C4 C5 SING 10 M_DHT_00001 C4 H41 SING 11 M_DHT_00001 C4 H42 SING 12 M_DHT_00001 C5 C6 SING 13 M_DHT_00001 C5 C10 SING 14 M_DHT_00001 C5 H5 SING 15 M_DHT_00001 C6 C7 SING 16 M_DHT_00001 C6 H61 SING 17 M_DHT_00001 C6 H62 SING 18 M_DHT_00001 C7 C8 SING 19 M_DHT_00001 C7 H71 SING 20 M_DHT_00001 C7 H72 SING 21 M_DHT_00001 C8 C9 SING 22 M_DHT_00001 C8 C14 SING 23 M_DHT_00001 C8 H8 SING 24 M_DHT_00001 C9 C10 SING 25 M_DHT_00001 C9 C11 SING 26 M_DHT_00001 C9 H9 SING 27 M_DHT_00001 C10 C19 SING 28 M_DHT_00001 C11 C12 SING 29 M_DHT_00001 C11 H111 SING 30 M_DHT_00001 C11 H112 SING 31 M_DHT_00001 C12 C13 SING 32 M_DHT_00001 C12 H121 SING 33 M_DHT_00001 C12 H122 SING 34 M_DHT_00001 C13 C14 SING 35 M_DHT_00001 C13 C17 SING 36 M_DHT_00001 C13 C18 SING 37 M_DHT_00001 C14 C15 SING 38 M_DHT_00001 C14 H14 SING 39 M_DHT_00001 C15 C16 SING 40 M_DHT_00001 C15 H151 SING 41 M_DHT_00001 C15 H152 SING 42 M_DHT_00001 C16 C17 SING 43 M_DHT_00001 C16 H161 SING 44 M_DHT_00001 C16 H162 SING 45 M_DHT_00001 C17 O17 SING 46 M_DHT_00001 C17 H17 SING 47 M_DHT_00001 O17 HO7 SING 48 M_DHT_00001 C18 H181 SING 49 M_DHT_00001 C18 H182 SING 50 M_DHT_00001 C18 H183 SING 51 M_DHT_00001 C19 H191 SING 52 M_DHT_00001 C19 H192 SING 53 M_DHT_00001 C19 H193 SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DHT_00001 SMILES 'CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C' M_DHT_00001 SMILES_CANONICAL 'C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C' M_DHT_00001 InChI ;InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 ; M_DHT_00001 InChIKey NVKAWKQGWWIWPM-ABEVXSGRSA-N # _pdbx_chem_comp_model_audit.model_id M_DHT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DHY_00001 # _pdbx_chem_comp_model.id M_DHY_00001 _pdbx_chem_comp_model.comp_id DHY # _pdbx_chem_comp_model_reference.model_id M_DHY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NELTON # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DHY_00001 experiment_temperature 296.0 M_DHY_00001 publication_doi 10.1107/S1600536801011151 M_DHY_00001 r_factor 5.11 M_DHY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DHY_00001 C1 C 0 12.566 1.667 2.533 1 M_DHY_00001 C2 C 0 11.738 0.577 2.261 2 M_DHY_00001 C3 C 0 10.442 0.544 2.734 3 M_DHY_00001 C4 C 0 9.959 1.605 3.497 4 M_DHY_00001 C5 C 0 10.765 2.668 3.800 5 M_DHY_00001 C6 C 0 12.076 2.702 3.304 6 M_DHY_00001 C7 C 0 13.987 1.736 1.993 7 M_DHY_00001 C8 C 0 14.967 1.051 2.878 8 M_DHY_00001 O1 O 0 15.854 1.615 3.494 9 M_DHY_00001 O2 O 0 14.809 -0.241 2.910 10 M_DHY_00001 O3 O 0 9.660 -0.536 2.430 11 M_DHY_00001 O4 O 0 8.641 1.546 3.904 12 M_DHY_00001 H2 H 0 12.071 -0.155 1.753 13 M_DHY_00001 H5 H 0 10.440 3.376 4.343 14 M_DHY_00001 H6 H 0 12.634 3.444 3.497 15 M_DHY_00001 H71 H 0 14.009 1.322 1.138 16 M_DHY_00001 H72 H 0 14.236 2.648 1.910 17 M_DHY_00001 HO2 H 0 15.500 -0.903 3.326 18 M_DHY_00001 HO3 H 0 8.832 -0.346 2.702 19 M_DHY_00001 HO4 H 0 8.069 2.227 4.256 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DHY_00001 C1 C2 DOUB 1 M_DHY_00001 C1 C6 SING 2 M_DHY_00001 C1 C7 SING 3 M_DHY_00001 C2 C3 SING 4 M_DHY_00001 C2 H2 SING 5 M_DHY_00001 C3 C4 DOUB 6 M_DHY_00001 C3 O3 SING 7 M_DHY_00001 C4 C5 SING 8 M_DHY_00001 C4 O4 SING 9 M_DHY_00001 C5 C6 DOUB 10 M_DHY_00001 C5 H5 SING 11 M_DHY_00001 C6 H6 SING 12 M_DHY_00001 C7 C8 SING 13 M_DHY_00001 C7 H71 SING 14 M_DHY_00001 C7 H72 SING 15 M_DHY_00001 C8 O1 DOUB 16 M_DHY_00001 C8 O2 SING 17 M_DHY_00001 O2 HO2 SING 18 M_DHY_00001 O3 HO3 SING 19 M_DHY_00001 O4 HO4 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DHY_00001 SMILES 'c1cc(c(cc1CC(=O)O)O)O' M_DHY_00001 SMILES_CANONICAL 'c1cc(c(cc1CC(=O)O)O)O' M_DHY_00001 InChI 'InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)' M_DHY_00001 InChIKey CFFZDZCDUFSOFZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DHY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DIA_00001 # _pdbx_chem_comp_model.id M_DIA_00001 _pdbx_chem_comp_model.comp_id DIA # _pdbx_chem_comp_model_reference.model_id M_DIA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QATWUD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DIA_00001 experiment_temperature 130.0 M_DIA_00001 publication_doi '10.1002/(SICI)1521-3773(20000303)39:5<918::AID-ANIE918>3.0.CO;2-E' M_DIA_00001 r_factor 3.11 M_DIA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DIA_00001 N1 N 0 0.367 2.240 6.504 1 M_DIA_00001 C1 C 0 -0.232 2.174 7.845 2 M_DIA_00001 C2 C 0 0.329 1.096 8.759 3 M_DIA_00001 C3 C 0 -0.285 1.081 10.153 4 M_DIA_00001 C4 C 0 0.296 0.003 11.062 5 M_DIA_00001 C5 C 0 -0.296 -0.003 12.465 6 M_DIA_00001 C6 C 0 0.285 -1.081 13.373 7 M_DIA_00001 C7 C 0 -0.329 -1.096 14.768 8 M_DIA_00001 C8 C 0 0.232 -2.174 15.682 9 M_DIA_00001 N8 N 0 -0.367 -2.240 17.023 10 M_DIA_00001 HN11 H 0 0.264 1.416 6.110 11 M_DIA_00001 HN12 H 0 1.228 2.348 6.562 12 M_DIA_00001 HC11 H 0 -0.128 3.059 8.277 13 M_DIA_00001 HC12 H 0 -1.186 2.022 7.726 14 M_DIA_00001 HC21 H 0 1.283 1.231 8.839 15 M_DIA_00001 HC22 H 0 0.205 0.210 8.338 16 M_DIA_00001 HC31 H 0 -0.161 1.936 10.568 17 M_DIA_00001 HC32 H 0 -1.237 0.960 10.088 18 M_DIA_00001 HC41 H 0 1.247 0.126 11.131 19 M_DIA_00001 HC42 H 0 0.161 -0.876 10.639 20 M_DIA_00001 HC51 H 0 -0.161 0.876 12.888 21 M_DIA_00001 HC52 H 0 -1.247 -0.126 12.396 22 M_DIA_00001 HC61 H 0 1.237 -0.960 13.439 23 M_DIA_00001 HC62 H 0 0.161 -1.936 12.959 24 M_DIA_00001 HC71 H 0 -0.205 -0.210 15.189 25 M_DIA_00001 HC72 H 0 -1.283 -1.231 14.688 26 M_DIA_00001 HC81 H 0 1.186 -2.022 15.801 27 M_DIA_00001 HC82 H 0 0.128 -3.059 15.250 28 M_DIA_00001 HN81 H 0 -1.228 -2.348 16.965 29 M_DIA_00001 HN82 H 0 -0.264 -1.416 17.417 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DIA_00001 N1 C1 SING 1 M_DIA_00001 N1 HN11 SING 2 M_DIA_00001 N1 HN12 SING 3 M_DIA_00001 C1 C2 SING 4 M_DIA_00001 C1 HC11 SING 5 M_DIA_00001 C1 HC12 SING 6 M_DIA_00001 C2 C3 SING 7 M_DIA_00001 C2 HC21 SING 8 M_DIA_00001 C2 HC22 SING 9 M_DIA_00001 C3 C4 SING 10 M_DIA_00001 C3 HC31 SING 11 M_DIA_00001 C3 HC32 SING 12 M_DIA_00001 C4 C5 SING 13 M_DIA_00001 C4 HC41 SING 14 M_DIA_00001 C4 HC42 SING 15 M_DIA_00001 C5 C6 SING 16 M_DIA_00001 C5 HC51 SING 17 M_DIA_00001 C5 HC52 SING 18 M_DIA_00001 C6 C7 SING 19 M_DIA_00001 C6 HC61 SING 20 M_DIA_00001 C6 HC62 SING 21 M_DIA_00001 C7 C8 SING 22 M_DIA_00001 C7 HC71 SING 23 M_DIA_00001 C7 HC72 SING 24 M_DIA_00001 C8 N8 SING 25 M_DIA_00001 C8 HC81 SING 26 M_DIA_00001 C8 HC82 SING 27 M_DIA_00001 N8 HN81 SING 28 M_DIA_00001 N8 HN82 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DIA_00001 SMILES 'C(CCCCN)CCCN' M_DIA_00001 SMILES_CANONICAL 'C(CCCCN)CCCN' M_DIA_00001 InChI InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2 M_DIA_00001 InChIKey PWGJDPKCLMLPJW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DIA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DIF_00001 # _pdbx_chem_comp_model.id M_DIF_00001 _pdbx_chem_comp_model.comp_id DIF # _pdbx_chem_comp_model_reference.model_id M_DIF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SIKLIH10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DIF_00001 experiment_temperature 98.0 M_DIF_00001 publication_doi None M_DIF_00001 r_factor 3.03 M_DIF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DIF_00001 C1 C 0 8.497 1.925 2.913 1 M_DIF_00001 C2 C 0 7.394 2.766 2.842 2 M_DIF_00001 CL2 CL 0 5.887 2.200 3.482 3 M_DIF_00001 C3 C 0 7.454 4.028 2.231 4 M_DIF_00001 C4 C 0 8.674 4.357 1.625 5 M_DIF_00001 CL4 CL 0 8.803 5.873 0.775 6 M_DIF_00001 C5 C 0 9.784 3.519 1.661 7 M_DIF_00001 C6 C 0 9.696 2.308 2.330 8 M_DIF_00001 N1 N 0 6.338 4.864 2.132 9 M_DIF_00001 C7 C 0 4.385 5.937 3.083 10 M_DIF_00001 C8 C 0 5.657 5.371 3.272 11 M_DIF_00001 C9 C 0 6.212 5.341 4.550 12 M_DIF_00001 C10 C 0 5.523 5.891 5.627 13 M_DIF_00001 C11 C 0 4.275 6.469 5.441 14 M_DIF_00001 C12 C 0 3.716 6.490 4.172 15 M_DIF_00001 C13 C 0 3.742 5.957 1.712 16 M_DIF_00001 C14 C 0 4.281 7.111 0.904 17 M_DIF_00001 O1 O 0 3.422 8.075 0.697 18 M_DIF_00001 O2 O 0 5.443 7.136 0.508 19 M_DIF_00001 H1 H 0 8.431 1.089 3.360 20 M_DIF_00001 H5 H 0 10.593 3.774 1.233 21 M_DIF_00001 H6 H 0 10.455 1.742 2.389 22 M_DIF_00001 HN1 H 0 6.381 5.405 1.533 23 M_DIF_00001 H9 H 0 7.064 4.945 4.686 24 M_DIF_00001 H10 H 0 5.909 5.869 6.494 25 M_DIF_00001 H11 H 0 3.809 6.847 6.177 26 M_DIF_00001 H12 H 0 2.862 6.888 4.044 27 M_DIF_00001 H131 H 0 2.760 6.046 1.806 28 M_DIF_00001 H132 H 0 3.931 5.105 1.244 29 M_DIF_00001 HO1 H 0 3.841 8.742 0.329 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DIF_00001 C1 C2 DOUB 1 M_DIF_00001 C1 C6 SING 2 M_DIF_00001 C1 H1 SING 3 M_DIF_00001 C2 CL2 SING 4 M_DIF_00001 C2 C3 SING 5 M_DIF_00001 C3 C4 DOUB 6 M_DIF_00001 C3 N1 SING 7 M_DIF_00001 C4 CL4 SING 8 M_DIF_00001 C4 C5 SING 9 M_DIF_00001 C5 C6 DOUB 10 M_DIF_00001 C5 H5 SING 11 M_DIF_00001 C6 H6 SING 12 M_DIF_00001 N1 C8 SING 13 M_DIF_00001 N1 HN1 SING 14 M_DIF_00001 C7 C8 DOUB 15 M_DIF_00001 C7 C12 SING 16 M_DIF_00001 C7 C13 SING 17 M_DIF_00001 C8 C9 SING 18 M_DIF_00001 C9 C10 DOUB 19 M_DIF_00001 C9 H9 SING 20 M_DIF_00001 C10 C11 SING 21 M_DIF_00001 C10 H10 SING 22 M_DIF_00001 C11 C12 DOUB 23 M_DIF_00001 C11 H11 SING 24 M_DIF_00001 C12 H12 SING 25 M_DIF_00001 C13 C14 SING 26 M_DIF_00001 C13 H131 SING 27 M_DIF_00001 C13 H132 SING 28 M_DIF_00001 C14 O1 SING 29 M_DIF_00001 C14 O2 DOUB 30 M_DIF_00001 O1 HO1 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DIF_00001 SMILES 'c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl' M_DIF_00001 SMILES_CANONICAL 'c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl' M_DIF_00001 InChI ;InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) ; M_DIF_00001 InChIKey DCOPUUMXTXDBNB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DIF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DIG_00001 # _pdbx_chem_comp_model.id M_DIG_00001 _pdbx_chem_comp_model.comp_id DIG # _pdbx_chem_comp_model_reference.model_id M_DIG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEWTOW11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DIG_00001 experiment_temperature 150.0 M_DIG_00001 publication_doi 10.1039/b815332a M_DIG_00001 r_factor 3.82 M_DIG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DIG_00001 C1 C 0 1.616 8.693 10.544 1 M_DIG_00001 O1 O 0 2.152 9.472 9.462 2 M_DIG_00001 C2 C 0 1.507 7.247 10.130 3 M_DIG_00001 C3 C 0 2.853 6.491 10.002 4 M_DIG_00001 O3 O 0 4.022 7.279 10.180 5 M_DIG_00001 C4 C 0 2.806 5.427 11.088 6 M_DIG_00001 O4 O 0 3.541 4.253 10.754 7 M_DIG_00001 C5 C 0 1.314 5.152 11.258 8 M_DIG_00001 C6 C 0 0.975 4.467 12.548 9 M_DIG_00001 O6 O 0 -0.437 4.213 12.588 10 M_DIG_00001 N5 N 0 0.758 6.512 11.185 11 M_DIG_00001 H11 H 0 0.725 9.032 10.802 12 M_DIG_00001 H12 H 0 2.240 8.776 11.302 13 M_DIG_00001 HO1 H 0 2.674 10.029 9.741 14 M_DIG_00001 H2 H 0 1.015 7.182 9.286 15 M_DIG_00001 H3 H 0 2.892 6.023 9.101 16 M_DIG_00001 HO3 H 0 4.156 7.732 9.500 17 M_DIG_00001 H4 H 0 3.158 5.768 11.943 18 M_DIG_00001 HO4 H 0 4.159 4.223 11.299 19 M_DIG_00001 H5 H 0 1.015 4.597 10.510 20 M_DIG_00001 H61 H 0 1.236 5.019 13.323 21 M_DIG_00001 H62 H 0 1.447 3.624 12.585 22 M_DIG_00001 HO6 H 0 -0.628 3.795 13.288 23 M_DIG_00001 HN5 H 0 -0.089 6.510 10.967 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DIG_00001 C1 O1 SING 1 M_DIG_00001 C1 C2 SING 2 M_DIG_00001 C1 H11 SING 3 M_DIG_00001 C1 H12 SING 4 M_DIG_00001 O1 HO1 SING 5 M_DIG_00001 C2 C3 SING 6 M_DIG_00001 C2 N5 SING 7 M_DIG_00001 C2 H2 SING 8 M_DIG_00001 C3 O3 SING 9 M_DIG_00001 C3 C4 SING 10 M_DIG_00001 C3 H3 SING 11 M_DIG_00001 O3 HO3 SING 12 M_DIG_00001 C4 O4 SING 13 M_DIG_00001 C4 C5 SING 14 M_DIG_00001 C4 H4 SING 15 M_DIG_00001 O4 HO4 SING 16 M_DIG_00001 C5 C6 SING 17 M_DIG_00001 C5 N5 SING 18 M_DIG_00001 C5 H5 SING 19 M_DIG_00001 C6 O6 SING 20 M_DIG_00001 C6 H61 SING 21 M_DIG_00001 C6 H62 SING 22 M_DIG_00001 O6 HO6 SING 23 M_DIG_00001 N5 HN5 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DIG_00001 SMILES 'C(C1C(C(C(N1)CO)O)O)O' M_DIG_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@@H](N1)CO)O)O)O' M_DIG_00001 InChI 'InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1' M_DIG_00001 InChIKey PFYHYHZGDNWFIF-JGWLITMVSA-N # _pdbx_chem_comp_model_audit.model_id M_DIG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DIN_00001 # _pdbx_chem_comp_model.id M_DIN_00001 _pdbx_chem_comp_model.comp_id DIN # _pdbx_chem_comp_model_reference.model_id M_DIN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RIGMOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DIN_00001 experiment_temperature 290.0 M_DIN_00001 publication_doi 10.1107/S010827010702642X M_DIN_00001 r_factor 5.79 M_DIN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DIN_00001 C1 C 0 -1.206 7.013 2.385 1 M_DIN_00001 C2 C 0 -0.571 8.263 2.275 2 M_DIN_00001 C3 C 0 0.615 8.382 1.608 3 M_DIN_00001 C4 C 0 1.209 7.262 1.014 4 M_DIN_00001 C5 C 0 0.633 6.045 1.125 5 M_DIN_00001 C6 C 0 -1.196 4.611 1.969 6 M_DIN_00001 C7 C 0 -3.041 5.631 3.100 7 M_DIN_00001 C8 C 0 -2.456 6.847 3.028 8 M_DIN_00001 O1 O 0 -0.503 3.548 1.472 9 M_DIN_00001 O2 O 0 1.212 9.610 1.528 10 M_DIN_00001 C9 C 0 -2.415 4.504 2.561 11 M_DIN_00001 C10 C 0 -0.573 5.884 1.820 12 M_DIN_00001 H2 H 0 -0.961 9.013 2.661 13 M_DIN_00001 H4 H 0 2.004 7.357 0.540 14 M_DIN_00001 H5 H 0 1.048 5.281 0.737 15 M_DIN_00001 H7 H 0 -3.868 5.542 3.513 16 M_DIN_00001 H8 H 0 -2.879 7.583 3.406 17 M_DIN_00001 HO1 H 0 -0.906 2.818 1.672 18 M_DIN_00001 HO2 H 0 1.867 9.628 1.022 19 M_DIN_00001 H9 H 0 -2.835 3.675 2.607 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DIN_00001 C1 C2 DOUB 1 M_DIN_00001 C1 C8 SING 2 M_DIN_00001 C1 C10 SING 3 M_DIN_00001 C2 C3 SING 4 M_DIN_00001 C2 H2 SING 5 M_DIN_00001 C3 C4 DOUB 6 M_DIN_00001 C3 O2 SING 7 M_DIN_00001 C4 C5 SING 8 M_DIN_00001 C4 H4 SING 9 M_DIN_00001 C5 C10 DOUB 10 M_DIN_00001 C5 H5 SING 11 M_DIN_00001 C6 O1 SING 12 M_DIN_00001 C6 C9 DOUB 13 M_DIN_00001 C6 C10 SING 14 M_DIN_00001 C7 C8 DOUB 15 M_DIN_00001 C7 C9 SING 16 M_DIN_00001 C7 H7 SING 17 M_DIN_00001 C8 H8 SING 18 M_DIN_00001 O1 HO1 SING 19 M_DIN_00001 O2 HO2 SING 20 M_DIN_00001 C9 H9 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DIN_00001 SMILES 'c1cc2cc(ccc2c(c1)O)O' M_DIN_00001 SMILES_CANONICAL 'c1cc2cc(ccc2c(c1)O)O' M_DIN_00001 InChI 'InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H' M_DIN_00001 InChIKey FZZQNEVOYIYFPF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DIN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DIO_00001 # _pdbx_chem_comp_model.id M_DIO_00001 _pdbx_chem_comp_model.comp_id DIO # _pdbx_chem_comp_model_reference.model_id M_DIO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RICHOB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DIO_00001 experiment_temperature 150.0 M_DIO_00001 publication_doi 10.1002/chem.200600711 M_DIO_00001 r_factor 1.8 M_DIO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DIO_00001 C1 C 0 0.068 1.473 11.847 1 M_DIO_00001 C2 C 0 -1.809 2.390 10.896 2 M_DIO_00001 "C1'" C 0 -0.528 1.693 13.187 3 M_DIO_00001 "C2'" C 0 -2.417 2.555 12.217 4 M_DIO_00001 O1 O 0 -0.398 2.434 10.943 5 M_DIO_00001 "O1'" O 0 -1.942 1.624 13.137 6 M_DIO_00001 H11 H 0 -0.172 0.568 11.523 7 M_DIO_00001 H12 H 0 1.054 1.526 11.910 8 M_DIO_00001 H21 H 0 -2.093 1.521 10.515 9 M_DIO_00001 H22 H 0 -2.137 3.107 10.297 10 M_DIO_00001 "H1'1" H 0 -0.253 2.582 13.525 11 M_DIO_00001 "H1'2" H 0 -0.186 1.008 13.815 12 M_DIO_00001 "H2'1" H 0 -2.227 3.467 12.551 13 M_DIO_00001 "H2'2" H 0 -3.399 2.459 12.137 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DIO_00001 C1 "C1'" SING 1 M_DIO_00001 C1 O1 SING 2 M_DIO_00001 C1 H11 SING 3 M_DIO_00001 C1 H12 SING 4 M_DIO_00001 C2 "C2'" SING 5 M_DIO_00001 C2 O1 SING 6 M_DIO_00001 C2 H21 SING 7 M_DIO_00001 C2 H22 SING 8 M_DIO_00001 "C1'" "O1'" SING 9 M_DIO_00001 "C1'" "H1'1" SING 10 M_DIO_00001 "C1'" "H1'2" SING 11 M_DIO_00001 "C2'" "O1'" SING 12 M_DIO_00001 "C2'" "H2'1" SING 13 M_DIO_00001 "C2'" "H2'2" SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DIO_00001 SMILES C1COCCO1 M_DIO_00001 SMILES_CANONICAL C1COCCO1 M_DIO_00001 InChI InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 M_DIO_00001 InChIKey RYHBNJHYFVUHQT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DIO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DKA_00001 # _pdbx_chem_comp_model.id M_DKA_00001 _pdbx_chem_comp_model.comp_id DKA # _pdbx_chem_comp_model_reference.model_id M_DKA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUNZUP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DKA_00001 experiment_temperature 180.0 M_DKA_00001 publication_doi 10.1039/b208904a M_DKA_00001 r_factor 4.7 M_DKA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DKA_00001 C1 C 0 2.691 -2.040 11.174 1 M_DKA_00001 O1 O 0 3.737 -1.627 10.737 2 M_DKA_00001 C2 C 0 1.728 -1.249 12.014 3 M_DKA_00001 C3 C 0 2.121 0.196 12.269 4 M_DKA_00001 C4 C 0 1.078 0.906 13.119 5 M_DKA_00001 C5 C 0 1.403 2.357 13.437 6 M_DKA_00001 C6 C 0 0.382 3.017 14.354 7 M_DKA_00001 C7 C 0 0.697 4.472 14.671 8 M_DKA_00001 C8 C 0 -0.288 5.138 15.623 9 M_DKA_00001 C9 C 0 0.066 6.582 15.934 10 M_DKA_00001 C10 C 0 -0.916 7.278 16.860 11 M_DKA_00001 O2 O 0 2.266 -3.279 10.972 12 M_DKA_00001 H21 H 0 1.627 -1.705 12.886 13 M_DKA_00001 H22 H 0 0.844 -1.259 11.570 14 M_DKA_00001 H31 H 0 2.996 0.223 12.732 15 M_DKA_00001 H32 H 0 2.218 0.669 11.405 16 M_DKA_00001 H41 H 0 0.208 0.872 12.646 17 M_DKA_00001 H42 H 0 0.974 0.412 13.971 18 M_DKA_00001 H51 H 0 2.294 2.399 13.865 19 M_DKA_00001 H52 H 0 1.451 2.868 12.591 20 M_DKA_00001 H61 H 0 -0.510 2.968 13.927 21 M_DKA_00001 H62 H 0 0.338 2.507 15.201 22 M_DKA_00001 H71 H 0 1.603 4.521 15.069 23 M_DKA_00001 H72 H 0 0.713 4.984 13.824 24 M_DKA_00001 H81 H 0 -1.193 5.107 15.223 25 M_DKA_00001 H82 H 0 -0.315 4.624 16.469 26 M_DKA_00001 H91 H 0 0.112 7.088 15.083 27 M_DKA_00001 H92 H 0 0.964 6.608 16.347 28 M_DKA_00001 H101 H 0 -1.805 7.286 16.447 29 M_DKA_00001 H102 H 0 -0.621 8.199 17.017 30 M_DKA_00001 H103 H 0 -0.957 6.798 17.713 31 M_DKA_00001 HO2 H 0 2.935 -3.747 10.446 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DKA_00001 C1 O1 DOUB 1 M_DKA_00001 C1 C2 SING 2 M_DKA_00001 C1 O2 SING 3 M_DKA_00001 C2 C3 SING 4 M_DKA_00001 C2 H21 SING 5 M_DKA_00001 C2 H22 SING 6 M_DKA_00001 C3 C4 SING 7 M_DKA_00001 C3 H31 SING 8 M_DKA_00001 C3 H32 SING 9 M_DKA_00001 C4 C5 SING 10 M_DKA_00001 C4 H41 SING 11 M_DKA_00001 C4 H42 SING 12 M_DKA_00001 C5 C6 SING 13 M_DKA_00001 C5 H51 SING 14 M_DKA_00001 C5 H52 SING 15 M_DKA_00001 C6 C7 SING 16 M_DKA_00001 C6 H61 SING 17 M_DKA_00001 C6 H62 SING 18 M_DKA_00001 C7 C8 SING 19 M_DKA_00001 C7 H71 SING 20 M_DKA_00001 C7 H72 SING 21 M_DKA_00001 C8 C9 SING 22 M_DKA_00001 C8 H81 SING 23 M_DKA_00001 C8 H82 SING 24 M_DKA_00001 C9 C10 SING 25 M_DKA_00001 C9 H91 SING 26 M_DKA_00001 C9 H92 SING 27 M_DKA_00001 C10 H101 SING 28 M_DKA_00001 C10 H102 SING 29 M_DKA_00001 C10 H103 SING 30 M_DKA_00001 O2 HO2 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DKA_00001 SMILES 'CCCCCCCCCC(=O)O' M_DKA_00001 SMILES_CANONICAL 'CCCCCCCCCC(=O)O' M_DKA_00001 InChI 'InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)' M_DKA_00001 InChIKey GHVNFZFCNZKVNT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DKA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DMD_00001 # _pdbx_chem_comp_model.id M_DMD_00001 _pdbx_chem_comp_model.comp_id DMD # _pdbx_chem_comp_model_reference.model_id M_DMD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUXSUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DMD_00001 experiment_temperature 295.0 M_DMD_00001 publication_doi 10.1107/S0108270186091102 M_DMD_00001 r_factor 4.5 M_DMD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DMD_00001 N3 N 0 1.362 3.338 -1.055 1 M_DMD_00001 N1 N 0 1.142 2.560 1.023 2 M_DMD_00001 C2 C 0 0.656 2.590 -0.191 3 M_DMD_00001 C7A C 0 2.268 3.381 0.959 4 M_DMD_00001 C3A C 0 2.414 3.859 -0.328 5 M_DMD_00001 C4 C 0 3.467 4.700 -0.679 6 M_DMD_00001 C5 C 0 4.364 5.067 0.300 7 M_DMD_00001 C6 C 0 4.207 4.602 1.620 8 M_DMD_00001 C7 C 0 3.175 3.751 1.941 9 M_DMD_00001 C8 C 0 5.509 5.982 -0.042 10 M_DMD_00001 C9 C 0 5.181 5.047 2.691 11 M_DMD_00001 HN31 H 0 1.220 3.560 -1.989 12 M_DMD_00001 H21 H 0 -0.158 2.068 -0.418 13 M_DMD_00001 H41 H 0 3.596 4.989 -1.584 14 M_DMD_00001 H71 H 0 2.970 3.391 2.790 15 M_DMD_00001 H81 H 0 5.472 6.234 -0.855 16 M_DMD_00001 H82 H 0 5.359 6.918 0.343 17 M_DMD_00001 H83 H 0 6.375 5.537 0.117 18 M_DMD_00001 H91 H 0 4.867 4.636 3.508 19 M_DMD_00001 H92 H 0 5.198 6.042 2.805 20 M_DMD_00001 H93 H 0 6.215 4.786 2.653 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DMD_00001 N3 C2 SING 1 M_DMD_00001 N3 C3A SING 2 M_DMD_00001 N3 HN31 SING 3 M_DMD_00001 N1 C2 DOUB 4 M_DMD_00001 N1 C7A SING 5 M_DMD_00001 C2 H21 SING 6 M_DMD_00001 C7A C3A DOUB 7 M_DMD_00001 C7A C7 SING 8 M_DMD_00001 C3A C4 SING 9 M_DMD_00001 C4 C5 DOUB 10 M_DMD_00001 C4 H41 SING 11 M_DMD_00001 C5 C6 SING 12 M_DMD_00001 C5 C8 SING 13 M_DMD_00001 C6 C7 DOUB 14 M_DMD_00001 C6 C9 SING 15 M_DMD_00001 C7 H71 SING 16 M_DMD_00001 C8 H81 SING 17 M_DMD_00001 C8 H82 SING 18 M_DMD_00001 C8 H83 SING 19 M_DMD_00001 C9 H91 SING 20 M_DMD_00001 C9 H92 SING 21 M_DMD_00001 C9 H93 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DMD_00001 SMILES 'Cc1cc2c(cc1C)nc[nH]2' M_DMD_00001 SMILES_CANONICAL 'Cc1cc2c(cc1C)nc[nH]2' M_DMD_00001 InChI 'InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)' M_DMD_00001 InChIKey LJUQGASMPRMWIW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DMD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DME_00001 # _pdbx_chem_comp_model.id M_DME_00001 _pdbx_chem_comp_model.comp_id DME # _pdbx_chem_comp_model_reference.model_id M_DME_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XOVBIU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DME_00001 experiment_temperature 295.0 M_DME_00001 publication_doi 10.1126/science.1168679 M_DME_00001 r_factor 2.29 M_DME_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DME_00001 N1 N 1 8.080 2.018 2.604 1 M_DME_00001 C2 C 0 7.763 3.494 2.755 2 M_DME_00001 C3 C 0 7.892 4.303 1.479 3 M_DME_00001 C4 C 0 7.361 5.713 1.701 4 M_DME_00001 C5 C 0 7.559 6.594 0.479 5 M_DME_00001 C6 C 0 6.906 7.960 0.594 6 M_DME_00001 C7 C 0 7.175 8.865 -0.594 7 M_DME_00001 C8 C 0 6.522 10.231 -0.479 8 M_DME_00001 C9 C 0 6.719 11.112 -1.701 9 M_DME_00001 C10 C 0 6.189 12.522 -1.479 10 M_DME_00001 C11 C 0 6.318 13.332 -2.755 11 M_DME_00001 N12 N 1 6.001 14.807 -2.604 12 M_DME_00001 C13 C 0 9.473 1.819 2.149 13 M_DME_00001 C14 C 0 7.127 1.380 1.644 14 M_DME_00001 C15 C 0 7.889 1.362 3.936 15 M_DME_00001 C16 C 0 6.192 15.463 -3.936 16 M_DME_00001 C17 C 0 6.954 15.445 -1.644 17 M_DME_00001 C18 C 0 4.608 15.006 -2.149 18 M_DME_00001 H21 H 0 8.357 3.871 3.422 19 M_DME_00001 H22 H 0 6.856 3.582 3.087 20 M_DME_00001 H31 H 0 8.824 4.344 1.211 21 M_DME_00001 H32 H 0 7.391 3.874 0.768 22 M_DME_00001 H41 H 0 7.819 6.110 2.459 23 M_DME_00001 H42 H 0 6.416 5.668 1.914 24 M_DME_00001 H51 H 0 8.509 6.714 0.330 25 M_DME_00001 H52 H 0 7.195 6.139 -0.296 26 M_DME_00001 H61 H 0 7.228 8.395 1.399 27 M_DME_00001 H62 H 0 5.947 7.842 0.687 28 M_DME_00001 H71 H 0 8.134 8.983 -0.687 29 M_DME_00001 H72 H 0 6.853 8.430 -1.399 30 M_DME_00001 H81 H 0 6.886 10.686 0.296 31 M_DME_00001 H82 H 0 5.572 10.111 -0.330 32 M_DME_00001 H91 H 0 7.665 11.157 -1.914 33 M_DME_00001 H92 H 0 6.261 10.715 -2.459 34 M_DME_00001 H101 H 0 5.257 12.481 -1.211 35 M_DME_00001 H102 H 0 6.690 12.951 -0.768 36 M_DME_00001 H111 H 0 7.225 13.243 -3.087 37 M_DME_00001 H112 H 0 5.724 12.955 -3.422 38 M_DME_00001 H131 H 0 9.595 2.246 1.298 39 M_DME_00001 H132 H 0 9.651 0.880 2.064 40 M_DME_00001 H133 H 0 10.076 2.203 2.789 41 M_DME_00001 H141 H 0 7.225 1.786 0.779 42 M_DME_00001 H142 H 0 7.317 0.441 1.580 43 M_DME_00001 H143 H 0 6.228 1.505 1.956 44 M_DME_00001 H151 H 0 6.984 1.489 4.229 45 M_DME_00001 H152 H 0 8.490 1.753 4.575 46 M_DME_00001 H153 H 0 8.071 0.423 3.859 47 M_DME_00001 H161 H 0 7.097 15.336 -4.229 48 M_DME_00001 H162 H 0 5.591 15.072 -4.575 49 M_DME_00001 H163 H 0 6.010 16.403 -3.859 50 M_DME_00001 H171 H 0 6.856 15.040 -0.779 51 M_DME_00001 H172 H 0 6.764 16.384 -1.580 52 M_DME_00001 H173 H 0 7.853 15.320 -1.956 53 M_DME_00001 H181 H 0 4.485 14.579 -1.298 54 M_DME_00001 H182 H 0 4.430 15.945 -2.064 55 M_DME_00001 H183 H 0 4.004 14.622 -2.789 56 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DME_00001 N1 C2 SING 1 M_DME_00001 N1 C13 SING 2 M_DME_00001 N1 C14 SING 3 M_DME_00001 N1 C15 SING 4 M_DME_00001 C2 C3 SING 5 M_DME_00001 C2 H21 SING 6 M_DME_00001 C2 H22 SING 7 M_DME_00001 C3 C4 SING 8 M_DME_00001 C3 H31 SING 9 M_DME_00001 C3 H32 SING 10 M_DME_00001 C4 C5 SING 11 M_DME_00001 C4 H41 SING 12 M_DME_00001 C4 H42 SING 13 M_DME_00001 C5 C6 SING 14 M_DME_00001 C5 H51 SING 15 M_DME_00001 C5 H52 SING 16 M_DME_00001 C6 C7 SING 17 M_DME_00001 C6 H61 SING 18 M_DME_00001 C6 H62 SING 19 M_DME_00001 C7 C8 SING 20 M_DME_00001 C7 H71 SING 21 M_DME_00001 C7 H72 SING 22 M_DME_00001 C8 C9 SING 23 M_DME_00001 C8 H81 SING 24 M_DME_00001 C8 H82 SING 25 M_DME_00001 C9 C10 SING 26 M_DME_00001 C9 H91 SING 27 M_DME_00001 C9 H92 SING 28 M_DME_00001 C10 C11 SING 29 M_DME_00001 C10 H101 SING 30 M_DME_00001 C10 H102 SING 31 M_DME_00001 C11 N12 SING 32 M_DME_00001 C11 H111 SING 33 M_DME_00001 C11 H112 SING 34 M_DME_00001 N12 C16 SING 35 M_DME_00001 N12 C17 SING 36 M_DME_00001 N12 C18 SING 37 M_DME_00001 C13 H131 SING 38 M_DME_00001 C13 H132 SING 39 M_DME_00001 C13 H133 SING 40 M_DME_00001 C14 H141 SING 41 M_DME_00001 C14 H142 SING 42 M_DME_00001 C14 H143 SING 43 M_DME_00001 C15 H151 SING 44 M_DME_00001 C15 H152 SING 45 M_DME_00001 C15 H153 SING 46 M_DME_00001 C16 H161 SING 47 M_DME_00001 C16 H162 SING 48 M_DME_00001 C16 H163 SING 49 M_DME_00001 C17 H171 SING 50 M_DME_00001 C17 H172 SING 51 M_DME_00001 C17 H173 SING 52 M_DME_00001 C18 H181 SING 53 M_DME_00001 C18 H182 SING 54 M_DME_00001 C18 H183 SING 55 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DME_00001 SMILES 'C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C' M_DME_00001 SMILES_CANONICAL 'C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C' M_DME_00001 InChI ;InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 ; M_DME_00001 InChIKey MTCUAOILFDZKCO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DME_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DMF_00001 # _pdbx_chem_comp_model.id M_DMF_00001 _pdbx_chem_comp_model.comp_id DMF # _pdbx_chem_comp_model_reference.model_id M_DMF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIYCIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DMF_00001 experiment_temperature 296.0 M_DMF_00001 publication_doi 10.1016/j.poly.2008.02.011 M_DMF_00001 r_factor 1.13 M_DMF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DMF_00001 C1 C 0 2.846 2.755 8.406 1 M_DMF_00001 C2 C 0 1.785 0.546 8.290 2 M_DMF_00001 C C 0 0.604 2.470 9.177 3 M_DMF_00001 O O 0 0.490 3.614 9.576 4 M_DMF_00001 N N 0 1.672 1.969 8.582 5 M_DMF_00001 H11 H 0 2.649 3.673 8.606 6 M_DMF_00001 H12 H 0 3.147 2.682 7.497 7 M_DMF_00001 H13 H 0 3.534 2.440 8.997 8 M_DMF_00001 H21 H 0 0.920 0.136 8.359 9 M_DMF_00001 H22 H 0 2.126 0.428 7.399 10 M_DMF_00001 H23 H 0 2.384 0.137 8.918 11 M_DMF_00001 HC H 0 -0.122 1.901 9.300 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DMF_00001 C1 N SING 1 M_DMF_00001 C1 H11 SING 2 M_DMF_00001 C1 H12 SING 3 M_DMF_00001 C1 H13 SING 4 M_DMF_00001 C2 N SING 5 M_DMF_00001 C2 H21 SING 6 M_DMF_00001 C2 H22 SING 7 M_DMF_00001 C2 H23 SING 8 M_DMF_00001 C O DOUB 9 M_DMF_00001 C N SING 10 M_DMF_00001 C HC SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DMF_00001 SMILES 'CN(C)C=O' M_DMF_00001 SMILES_CANONICAL 'CN(C)C=O' M_DMF_00001 InChI 'InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3' M_DMF_00001 InChIKey ZMXDDKWLCZADIW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DMF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DMI_00001 # _pdbx_chem_comp_model.id M_DMI_00001 _pdbx_chem_comp_model.comp_id DMI # _pdbx_chem_comp_model_reference.model_id M_DMI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BEPTEX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DMI_00001 experiment_temperature 173.0 M_DMI_00001 publication_doi 10.1021/cg4000439 M_DMI_00001 r_factor 2.22 M_DMI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DMI_00001 N1 N 1 -3.421 1.709 1.901 1 M_DMI_00001 C2 C 0 -4.448 1.063 1.364 2 M_DMI_00001 CM2 C 0 -5.878 1.276 1.655 3 M_DMI_00001 N3 N 0 -3.957 0.156 0.511 4 M_DMI_00001 CM3 C 0 -4.761 -0.789 -0.263 5 M_DMI_00001 C4 C 0 -2.590 0.247 0.502 6 M_DMI_00001 C5 C 0 -2.249 1.215 1.370 7 M_DMI_00001 HN1 H 0 -3.429 2.384 2.509 8 M_DMI_00001 HM21 H 0 -5.974 2.085 2.342 9 M_DMI_00001 HM22 H 0 -6.286 0.509 1.970 10 M_DMI_00001 HM23 H 0 -6.334 1.496 0.901 11 M_DMI_00001 HM31 H 0 -4.176 -1.267 -0.857 12 M_DMI_00001 HM32 H 0 -5.120 -1.476 0.256 13 M_DMI_00001 HM33 H 0 -5.275 -0.269 -0.778 14 M_DMI_00001 H4 H 0 -2.124 -0.339 -0.018 15 M_DMI_00001 H5 H 0 -1.404 1.516 1.696 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DMI_00001 N1 C2 DOUB 1 M_DMI_00001 N1 C5 SING 2 M_DMI_00001 N1 HN1 SING 3 M_DMI_00001 C2 CM2 SING 4 M_DMI_00001 C2 N3 SING 5 M_DMI_00001 CM2 HM21 SING 6 M_DMI_00001 CM2 HM22 SING 7 M_DMI_00001 CM2 HM23 SING 8 M_DMI_00001 N3 CM3 SING 9 M_DMI_00001 N3 C4 SING 10 M_DMI_00001 CM3 HM31 SING 11 M_DMI_00001 CM3 HM32 SING 12 M_DMI_00001 CM3 HM33 SING 13 M_DMI_00001 C4 C5 DOUB 14 M_DMI_00001 C4 H4 SING 15 M_DMI_00001 C5 H5 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DMI_00001 SMILES 'Cc1[nH+]ccn1C' M_DMI_00001 SMILES_CANONICAL 'Cc1[nH+]ccn1C' M_DMI_00001 InChI 'InChI=1S/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/p+1' M_DMI_00001 InChIKey GIWQSPITLQVMSG-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_DMI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DMN_00001 # _pdbx_chem_comp_model.id M_DMN_00001 _pdbx_chem_comp_model.comp_id DMN # _pdbx_chem_comp_model_reference.model_id M_DMN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AFEGUO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DMN_00001 experiment_temperature 273.0 M_DMN_00001 publication_doi 10.1107/S1600536807037440 M_DMN_00001 r_factor 3.91 M_DMN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DMN_00001 N1 N 0 -3.345 -1.883 14.590 1 M_DMN_00001 C2 C 0 -4.234 -2.273 13.474 2 M_DMN_00001 C3 C 0 -2.068 -2.616 14.605 3 M_DMN_00001 HN1 H 0 -3.568 -1.265 15.205 4 M_DMN_00001 H21 H 0 -5.066 -1.757 13.523 5 M_DMN_00001 H22 H 0 -4.439 -3.230 13.538 6 M_DMN_00001 H23 H 0 -3.788 -2.092 12.621 7 M_DMN_00001 H31 H 0 -2.245 -3.578 14.685 8 M_DMN_00001 H32 H 0 -1.581 -2.442 13.773 9 M_DMN_00001 H33 H 0 -1.528 -2.319 15.367 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DMN_00001 N1 C2 SING 1 M_DMN_00001 N1 C3 SING 2 M_DMN_00001 N1 HN1 SING 3 M_DMN_00001 C2 H21 SING 4 M_DMN_00001 C2 H22 SING 5 M_DMN_00001 C2 H23 SING 6 M_DMN_00001 C3 H31 SING 7 M_DMN_00001 C3 H32 SING 8 M_DMN_00001 C3 H33 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DMN_00001 SMILES CNC M_DMN_00001 SMILES_CANONICAL CNC M_DMN_00001 InChI InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 M_DMN_00001 InChIKey ROSDSFDQCJNGOL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DMN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DMQ_00001 # _pdbx_chem_comp_model.id M_DMQ_00001 _pdbx_chem_comp_model.comp_id DMQ # _pdbx_chem_comp_model_reference.model_id M_DMQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEYYUQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DMQ_00001 experiment_temperature 240.0 M_DMQ_00001 publication_doi 10.1021/ja972357h M_DMQ_00001 r_factor 6.1 M_DMQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DMQ_00001 C1 C 0 1.646 11.193 2.039 1 M_DMQ_00001 O1 O 0 1.649 10.871 0.837 2 M_DMQ_00001 N2 N 0 2.360 10.467 2.966 3 M_DMQ_00001 C2 C 0 3.194 9.370 2.433 4 M_DMQ_00001 C3 C 0 1.812 10.278 4.359 5 M_DMQ_00001 C4 C 0 2.087 11.497 5.231 6 M_DMQ_00001 O4 O 0 1.799 11.131 6.598 7 M_DMQ_00001 C5 C 0 1.330 12.770 4.870 8 M_DMQ_00001 O5 O 0 1.784 13.852 5.674 9 M_DMQ_00001 C6 C 0 1.499 13.226 3.419 10 M_DMQ_00001 C7 C 0 -0.038 12.828 1.499 11 M_DMQ_00001 N7 N 0 0.916 12.268 2.465 12 M_DMQ_00001 C20 C 0 4.417 9.097 3.257 13 M_DMQ_00001 C21 C 0 5.148 10.097 3.841 14 M_DMQ_00001 C22 C 0 6.298 9.816 4.557 15 M_DMQ_00001 C23 C 0 6.712 8.503 4.701 16 M_DMQ_00001 C28 C 0 6.006 7.478 4.087 17 M_DMQ_00001 N29 N 0 6.388 6.110 4.238 18 M_DMQ_00001 C29 C 0 4.835 7.770 3.378 19 M_DMQ_00001 C31 C 0 0.379 9.770 4.390 20 M_DMQ_00001 C32 C 0 0.200 8.343 3.919 21 M_DMQ_00001 C33 C 0 0.610 7.288 4.743 22 M_DMQ_00001 C34 C 0 0.416 5.957 4.337 23 M_DMQ_00001 C35 C 0 -0.189 5.700 3.151 24 M_DMQ_00001 C36 C 0 -0.551 6.701 2.317 25 M_DMQ_00001 C37 C 0 -0.373 8.013 2.705 26 M_DMQ_00001 C61 C 0 2.927 13.677 3.080 27 M_DMQ_00001 C62 C 0 2.974 14.579 1.884 28 M_DMQ_00001 C63 C 0 2.759 15.932 2.042 29 M_DMQ_00001 C64 C 0 2.755 16.788 0.950 30 M_DMQ_00001 C65 C 0 3.012 16.307 -0.320 31 M_DMQ_00001 C66 C 0 3.246 14.980 -0.487 32 M_DMQ_00001 C67 C 0 3.241 14.098 0.599 33 M_DMQ_00001 C70 C 0 -1.267 13.411 2.141 34 M_DMQ_00001 C71 C 0 -1.855 14.540 1.563 35 M_DMQ_00001 C72 C 0 -3.028 15.079 2.066 36 M_DMQ_00001 N79 N 0 -3.607 16.248 1.505 37 M_DMQ_00001 C77 C 0 -3.619 14.521 3.187 38 M_DMQ_00001 C78 C 0 -3.050 13.401 3.752 39 M_DMQ_00001 C79 C 0 -1.888 12.839 3.247 40 M_DMQ_00001 H21A H 0 2.671 8.593 2.358 41 M_DMQ_00001 H22A H 0 3.451 9.588 1.544 42 M_DMQ_00001 H3 H 0 2.329 9.573 4.753 43 M_DMQ_00001 H4 H 0 3.013 11.696 5.159 44 M_DMQ_00001 HO4 H 0 2.072 11.681 6.923 45 M_DMQ_00001 H5 H 0 0.405 12.628 5.023 46 M_DMQ_00001 HO5 H 0 1.449 13.824 6.763 47 M_DMQ_00001 H6 H 0 0.973 14.017 3.345 48 M_DMQ_00001 H71A H 0 -0.305 12.157 0.885 49 M_DMQ_00001 H72 H 0 0.392 13.501 0.970 50 M_DMQ_00001 H21 H 0 4.872 11.009 3.713 51 M_DMQ_00001 H22 H 0 6.793 10.531 4.961 52 M_DMQ_00001 H23 H 0 7.493 8.303 5.223 53 M_DMQ_00001 HN21 H 0 5.937 5.556 3.368 54 M_DMQ_00001 HN22 H 0 7.555 6.054 4.659 55 M_DMQ_00001 H29 H 0 4.342 7.074 2.988 56 M_DMQ_00001 H311 H 0 -0.153 10.356 3.834 57 M_DMQ_00001 H312 H 0 0.011 9.886 5.250 58 M_DMQ_00001 H33 H 0 1.012 7.480 5.599 59 M_DMQ_00001 H34 H 0 0.697 5.246 4.892 60 M_DMQ_00001 H35 H 0 -0.354 4.811 2.884 61 M_DMQ_00001 H36 H 0 -0.959 6.522 1.490 62 M_DMQ_00001 H37 H 0 -0.614 8.700 2.105 63 M_DMQ_00001 H611 H 0 3.468 12.920 2.894 64 M_DMQ_00001 H612 H 0 3.316 14.115 3.812 65 M_DMQ_00001 H63 H 0 2.604 16.283 2.906 66 M_DMQ_00001 H64 H 0 2.583 17.750 1.087 67 M_DMQ_00001 H65 H 0 3.007 16.903 -1.075 68 M_DMQ_00001 H66 H 0 3.441 14.648 -1.365 69 M_DMQ_00001 H67 H 0 3.382 13.180 0.457 70 M_DMQ_00001 H71 H 0 -1.440 14.941 0.814 71 M_DMQ_00001 HN71 H 0 -4.542 16.119 1.494 72 M_DMQ_00001 HN72 H 0 -3.199 16.402 0.832 73 M_DMQ_00001 H77 H 0 -4.417 14.919 3.548 74 M_DMQ_00001 H78 H 0 -3.455 13.024 4.518 75 M_DMQ_00001 H79 H 0 -1.532 12.049 3.631 76 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DMQ_00001 C1 O1 DOUB 1 M_DMQ_00001 C1 N2 SING 2 M_DMQ_00001 C1 N7 SING 3 M_DMQ_00001 N2 C2 SING 4 M_DMQ_00001 N2 C3 SING 5 M_DMQ_00001 C2 C20 SING 6 M_DMQ_00001 C2 H21A SING 7 M_DMQ_00001 C2 H22A SING 8 M_DMQ_00001 C3 C4 SING 9 M_DMQ_00001 C3 C31 SING 10 M_DMQ_00001 C3 H3 SING 11 M_DMQ_00001 C4 O4 SING 12 M_DMQ_00001 C4 C5 SING 13 M_DMQ_00001 C4 H4 SING 14 M_DMQ_00001 O4 HO4 SING 15 M_DMQ_00001 C5 O5 SING 16 M_DMQ_00001 C5 C6 SING 17 M_DMQ_00001 C5 H5 SING 18 M_DMQ_00001 O5 HO5 SING 19 M_DMQ_00001 C6 N7 SING 20 M_DMQ_00001 C6 C61 SING 21 M_DMQ_00001 C6 H6 SING 22 M_DMQ_00001 C7 N7 SING 23 M_DMQ_00001 C7 C70 SING 24 M_DMQ_00001 C7 H71A SING 25 M_DMQ_00001 C7 H72 SING 26 M_DMQ_00001 C20 C21 DOUB 27 M_DMQ_00001 C20 C29 SING 28 M_DMQ_00001 C21 C22 SING 29 M_DMQ_00001 C21 H21 SING 30 M_DMQ_00001 C22 C23 DOUB 31 M_DMQ_00001 C22 H22 SING 32 M_DMQ_00001 C23 C28 SING 33 M_DMQ_00001 C23 H23 SING 34 M_DMQ_00001 C28 N29 SING 35 M_DMQ_00001 C28 C29 DOUB 36 M_DMQ_00001 N29 HN21 SING 37 M_DMQ_00001 N29 HN22 SING 38 M_DMQ_00001 C29 H29 SING 39 M_DMQ_00001 C31 C32 SING 40 M_DMQ_00001 C31 H311 SING 41 M_DMQ_00001 C31 H312 SING 42 M_DMQ_00001 C32 C33 DOUB 43 M_DMQ_00001 C32 C37 SING 44 M_DMQ_00001 C33 C34 SING 45 M_DMQ_00001 C33 H33 SING 46 M_DMQ_00001 C34 C35 DOUB 47 M_DMQ_00001 C34 H34 SING 48 M_DMQ_00001 C35 C36 SING 49 M_DMQ_00001 C35 H35 SING 50 M_DMQ_00001 C36 C37 DOUB 51 M_DMQ_00001 C36 H36 SING 52 M_DMQ_00001 C37 H37 SING 53 M_DMQ_00001 C61 C62 SING 54 M_DMQ_00001 C61 H611 SING 55 M_DMQ_00001 C61 H612 SING 56 M_DMQ_00001 C62 C63 DOUB 57 M_DMQ_00001 C62 C67 SING 58 M_DMQ_00001 C63 C64 SING 59 M_DMQ_00001 C63 H63 SING 60 M_DMQ_00001 C64 C65 DOUB 61 M_DMQ_00001 C64 H64 SING 62 M_DMQ_00001 C65 C66 SING 63 M_DMQ_00001 C65 H65 SING 64 M_DMQ_00001 C66 C67 DOUB 65 M_DMQ_00001 C66 H66 SING 66 M_DMQ_00001 C67 H67 SING 67 M_DMQ_00001 C70 C71 DOUB 68 M_DMQ_00001 C70 C79 SING 69 M_DMQ_00001 C71 C72 SING 70 M_DMQ_00001 C71 H71 SING 71 M_DMQ_00001 C72 N79 SING 72 M_DMQ_00001 C72 C77 DOUB 73 M_DMQ_00001 N79 HN71 SING 74 M_DMQ_00001 N79 HN72 SING 75 M_DMQ_00001 C77 C78 SING 76 M_DMQ_00001 C77 H77 SING 77 M_DMQ_00001 C78 C79 DOUB 78 M_DMQ_00001 C78 H78 SING 79 M_DMQ_00001 C79 H79 SING 80 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DMQ_00001 SMILES 'c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N)Cc5ccccc5)O)O' M_DMQ_00001 SMILES_CANONICAL ;c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N)Cc5ccccc5)O)O ; M_DMQ_00001 InChI ;InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1 ; M_DMQ_00001 InChIKey KYRSNWPSSXSNEP-ZRTHHSRSSA-N # _pdbx_chem_comp_model_audit.model_id M_DMQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DMR_00001 # _pdbx_chem_comp_model.id M_DMR_00001 _pdbx_chem_comp_model.comp_id DMR # _pdbx_chem_comp_model_reference.model_id M_DMR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CODCOO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DMR_00001 experiment_temperature 293.0 M_DMR_00001 publication_doi None M_DMR_00001 r_factor 4.29 M_DMR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DMR_00001 C1 C 0 1.749 -3.585 8.295 1 M_DMR_00001 O1A O 0 2.793 -2.976 8.336 2 M_DMR_00001 O1B O 0 1.536 -4.786 8.788 3 M_DMR_00001 C2 C 0 0.493 -2.799 7.918 4 M_DMR_00001 O2 O 0 -0.392 -3.590 6.999 5 M_DMR_00001 C3 C 0 0.867 -1.426 7.330 6 M_DMR_00001 C4 C 0 1.953 -1.546 6.294 7 M_DMR_00001 O4A O 0 2.745 -0.520 6.295 8 M_DMR_00001 O4B O 0 1.847 -2.297 5.334 9 M_DMR_00001 HO11 H 0 2.279 -5.143 9.029 10 M_DMR_00001 H21 H 0 0.068 -2.593 8.719 11 M_DMR_00001 HO21 H 0 -1.194 -3.619 7.328 12 M_DMR_00001 H31 H 0 0.067 -1.106 6.884 13 M_DMR_00001 H32 H 0 1.239 -0.812 7.983 14 M_DMR_00001 HO41 H 0 3.219 -0.480 5.571 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DMR_00001 C1 O1A DOUB 1 M_DMR_00001 C1 O1B SING 2 M_DMR_00001 C1 C2 SING 3 M_DMR_00001 O1B HO11 SING 4 M_DMR_00001 C2 O2 SING 5 M_DMR_00001 C2 C3 SING 6 M_DMR_00001 C2 H21 SING 7 M_DMR_00001 O2 HO21 SING 8 M_DMR_00001 C3 C4 SING 9 M_DMR_00001 C3 H31 SING 10 M_DMR_00001 C3 H32 SING 11 M_DMR_00001 C4 O4A SING 12 M_DMR_00001 C4 O4B DOUB 13 M_DMR_00001 O4A HO41 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DMR_00001 SMILES 'C(C(C(=O)O)O)C(=O)O' M_DMR_00001 SMILES_CANONICAL 'C([C@H](C(=O)O)O)C(=O)O' M_DMR_00001 InChI 'InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1' M_DMR_00001 InChIKey BJEPYKJPYRNKOW-UWTATZPHSA-N # _pdbx_chem_comp_model_audit.model_id M_DMR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DMS_00001 # _pdbx_chem_comp_model.id M_DMS_00001 _pdbx_chem_comp_model.comp_id DMS # _pdbx_chem_comp_model_reference.model_id M_DMS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEPYOC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DMS_00001 experiment_temperature 183.0 M_DMS_00001 publication_doi 10.1021/om060577a M_DMS_00001 r_factor 1.32 M_DMS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DMS_00001 S S 0 -0.471 5.503 6.454 1 M_DMS_00001 O O 0 -0.484 6.504 5.333 2 M_DMS_00001 C1 C 0 1.239 5.120 6.766 3 M_DMS_00001 C2 C 0 -0.947 3.946 5.717 4 M_DMS_00001 H11 H 0 1.702 5.925 7.080 5 M_DMS_00001 H12 H 0 1.659 4.802 5.940 6 M_DMS_00001 H13 H 0 1.298 4.422 7.451 7 M_DMS_00001 H21 H 0 -0.373 3.761 4.945 8 M_DMS_00001 H22 H 0 -0.848 3.229 6.377 9 M_DMS_00001 H23 H 0 -1.881 3.996 5.425 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DMS_00001 S O DOUB 1 M_DMS_00001 S C1 SING 2 M_DMS_00001 S C2 SING 3 M_DMS_00001 C1 H11 SING 4 M_DMS_00001 C1 H12 SING 5 M_DMS_00001 C1 H13 SING 6 M_DMS_00001 C2 H21 SING 7 M_DMS_00001 C2 H22 SING 8 M_DMS_00001 C2 H23 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DMS_00001 SMILES 'CS(=O)C' M_DMS_00001 SMILES_CANONICAL 'CS(=O)C' M_DMS_00001 InChI 'InChI=1S/C2H6OS/c1-4(2)3/h1-2H3' M_DMS_00001 InChIKey IAZDPXIOMUYVGZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DMS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DMW_00001 # _pdbx_chem_comp_model.id M_DMW_00001 _pdbx_chem_comp_model.comp_id DMW # _pdbx_chem_comp_model_reference.model_id M_DMW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIMNPQ10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DMW_00001 experiment_temperature 295.0 M_DMW_00001 publication_doi 10.1107/S0365110X67004219 M_DMW_00001 r_factor 15.0 M_DMW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DMW_00001 C5 C 0 1.641 2.377 -0.739 1 M_DMW_00001 C5M C 0 1.389 0.999 -1.275 2 M_DMW_00001 C4 C 0 2.105 2.499 0.655 3 M_DMW_00001 O4 O 0 2.325 1.465 1.311 4 M_DMW_00001 C3 C 0 2.336 3.794 1.269 5 M_DMW_00001 C2 C 0 2.066 4.962 0.531 6 M_DMW_00001 C1 C 0 1.584 4.805 -0.878 7 M_DMW_00001 O1 O 0 1.290 5.817 -1.532 8 M_DMW_00001 C6 C 0 1.410 3.485 -1.466 9 M_DMW_00001 C3A C 0 2.775 3.904 2.599 10 M_DMW_00001 C3B C 0 2.940 5.194 3.111 11 M_DMW_00001 C3C C 0 2.689 6.335 2.385 12 M_DMW_00001 C3D C 0 2.252 6.231 1.067 13 M_DMW_00001 C6M C 0 0.940 3.466 -2.889 14 M_DMW_00001 H5M1 H 0 1.748 0.994 -2.156 15 M_DMW_00001 H5M2 H 0 2.193 0.525 -1.013 16 M_DMW_00001 H5M3 H 0 0.309 0.850 -1.136 17 M_DMW_00001 H3A H 0 2.963 3.073 3.145 18 M_DMW_00001 H3B H 0 3.251 5.276 4.031 19 M_DMW_00001 H3C H 0 2.815 7.243 2.783 20 M_DMW_00001 H3D H 0 2.064 7.062 0.522 21 M_DMW_00001 H6M1 H 0 1.175 2.549 -3.229 22 M_DMW_00001 H6M2 H 0 -0.159 3.683 -3.371 23 M_DMW_00001 H6M3 H 0 1.389 4.001 -3.435 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DMW_00001 C5 C5M SING 1 M_DMW_00001 C5 C4 SING 2 M_DMW_00001 C5 C6 DOUB 3 M_DMW_00001 C5M H5M1 SING 4 M_DMW_00001 C5M H5M2 SING 5 M_DMW_00001 C5M H5M3 SING 6 M_DMW_00001 C4 O4 DOUB 7 M_DMW_00001 C4 C3 SING 8 M_DMW_00001 C3 C2 DOUB 9 M_DMW_00001 C3 C3A SING 10 M_DMW_00001 C2 C1 SING 11 M_DMW_00001 C2 C3D SING 12 M_DMW_00001 C1 O1 DOUB 13 M_DMW_00001 C1 C6 SING 14 M_DMW_00001 C6 C6M SING 15 M_DMW_00001 C3A C3B DOUB 16 M_DMW_00001 C3A H3A SING 17 M_DMW_00001 C3B C3C SING 18 M_DMW_00001 C3B H3B SING 19 M_DMW_00001 C3C C3D DOUB 20 M_DMW_00001 C3C H3C SING 21 M_DMW_00001 C3D H3D SING 22 M_DMW_00001 C6M H6M1 SING 23 M_DMW_00001 C6M H6M2 SING 24 M_DMW_00001 C6M H6M3 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DMW_00001 SMILES 'CC1=C(C(=O)c2ccccc2C1=O)C' M_DMW_00001 SMILES_CANONICAL 'CC1=C(C(=O)c2ccccc2C1=O)C' M_DMW_00001 InChI 'InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3' M_DMW_00001 InChIKey LGFDNUSAWCHVJN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DMW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DMX_00001 # _pdbx_chem_comp_model.id M_DMX_00001 _pdbx_chem_comp_model.comp_id DMX # _pdbx_chem_comp_model_reference.model_id M_DMX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SETTIV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DMX_00001 experiment_temperature 103.0 M_DMX_00001 publication_doi 10.1107/S0108270106054692 M_DMX_00001 r_factor 3.85 M_DMX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DMX_00001 C1 C 0 6.928 7.613 2.530 1 M_DMX_00001 C2 C 0 6.184 8.447 3.357 2 M_DMX_00001 C3 C 0 4.795 8.333 3.396 3 M_DMX_00001 C4 C 0 4.146 7.372 2.619 4 M_DMX_00001 C5 C 0 4.900 6.556 1.775 5 M_DMX_00001 C6 C 0 6.287 6.672 1.735 6 M_DMX_00001 C7 C 0 2.640 7.251 2.639 7 M_DMX_00001 N8 N 1 2.112 6.267 3.681 8 M_DMX_00001 C9 C 0 0.592 6.242 3.632 9 M_DMX_00001 C10 C 0 -1.509 5.598 2.554 10 M_DMX_00001 S11 S 0 -2.414 5.121 1.102 11 M_DMX_00001 C12 C 0 2.482 6.728 5.057 12 M_DMX_00001 C13 C 0 2.648 4.891 3.439 13 M_DMX_00001 O14 O -1 -3.762 4.841 1.574 14 M_DMX_00001 O15 O 0 -2.367 6.243 0.165 15 M_DMX_00001 O16 O 0 -1.748 3.936 0.567 16 M_DMX_00001 C17 C 0 -0.021 5.816 2.310 17 M_DMX_00001 H1 H 0 7.854 7.685 2.509 18 M_DMX_00001 H2 H 0 6.613 9.082 3.885 19 M_DMX_00001 H3 H 0 4.299 8.900 3.941 20 M_DMX_00001 H5 H 0 4.474 5.931 1.235 21 M_DMX_00001 H6 H 0 6.785 6.119 1.176 22 M_DMX_00001 H71 H 0 2.337 6.969 1.762 23 M_DMX_00001 H72 H 0 2.258 8.125 2.815 24 M_DMX_00001 H91 H 0 0.275 5.640 4.323 25 M_DMX_00001 H92 H 0 0.266 7.129 3.847 26 M_DMX_00001 H101 H 0 -1.891 6.417 2.905 27 M_DMX_00001 H102 H 0 -1.617 4.911 3.229 28 M_DMX_00001 H121 H 0 2.112 6.127 5.706 29 M_DMX_00001 H122 H 0 3.438 6.743 5.144 30 M_DMX_00001 H123 H 0 2.133 7.611 5.203 31 M_DMX_00001 H131 H 0 2.406 4.605 2.555 32 M_DMX_00001 H132 H 0 2.276 4.285 4.084 33 M_DMX_00001 H133 H 0 3.605 4.901 3.522 34 M_DMX_00001 H171 H 0 0.113 6.505 1.640 35 M_DMX_00001 H172 H 0 0.392 4.996 1.997 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DMX_00001 C1 C2 SING 1 M_DMX_00001 C1 C6 DOUB 2 M_DMX_00001 C1 H1 SING 3 M_DMX_00001 C2 C3 DOUB 4 M_DMX_00001 C2 H2 SING 5 M_DMX_00001 C3 C4 SING 6 M_DMX_00001 C3 H3 SING 7 M_DMX_00001 C4 C5 DOUB 8 M_DMX_00001 C4 C7 SING 9 M_DMX_00001 C5 C6 SING 10 M_DMX_00001 C5 H5 SING 11 M_DMX_00001 C6 H6 SING 12 M_DMX_00001 C7 N8 SING 13 M_DMX_00001 C7 H71 SING 14 M_DMX_00001 C7 H72 SING 15 M_DMX_00001 N8 C9 SING 16 M_DMX_00001 N8 C12 SING 17 M_DMX_00001 N8 C13 SING 18 M_DMX_00001 C9 C17 SING 19 M_DMX_00001 C9 H91 SING 20 M_DMX_00001 C9 H92 SING 21 M_DMX_00001 C10 S11 SING 22 M_DMX_00001 C10 C17 SING 23 M_DMX_00001 C10 H101 SING 24 M_DMX_00001 C10 H102 SING 25 M_DMX_00001 S11 O14 SING 26 M_DMX_00001 S11 O15 DOUB 27 M_DMX_00001 S11 O16 DOUB 28 M_DMX_00001 C12 H121 SING 29 M_DMX_00001 C12 H122 SING 30 M_DMX_00001 C12 H123 SING 31 M_DMX_00001 C13 H131 SING 32 M_DMX_00001 C13 H132 SING 33 M_DMX_00001 C13 H133 SING 34 M_DMX_00001 C17 H171 SING 35 M_DMX_00001 C17 H172 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DMX_00001 SMILES 'C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1' M_DMX_00001 SMILES_CANONICAL 'C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1' M_DMX_00001 InChI ;InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3 ; M_DMX_00001 InChIKey MEJASPJNLSQOAG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DMX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DNH_00001 # _pdbx_chem_comp_model.id M_DNH_00001 _pdbx_chem_comp_model.comp_id DNH # _pdbx_chem_comp_model_reference.model_id M_DNH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAJGOU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DNH_00001 experiment_temperature 100.0 M_DNH_00001 publication_doi None M_DNH_00001 r_factor 2.52 M_DNH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DNH_00001 C7 C 0 -1.176 11.521 1.320 1 M_DNH_00001 C8 C 0 0.336 11.571 1.136 2 M_DNH_00001 C3 C 0 -1.193 9.100 0.602 3 M_DNH_00001 C4 C 0 0.330 9.147 0.443 4 M_DNH_00001 C5 C 0 -1.804 10.480 0.403 5 M_DNH_00001 C6 C 0 0.941 10.199 1.369 6 M_DNH_00001 N1 N 0 -1.851 8.149 -0.317 7 M_DNH_00001 N2 N 0 0.905 7.839 0.771 8 M_DNH_00001 H71 H 0 -1.562 12.410 1.121 9 M_DNH_00001 H72 H 0 -1.387 11.299 2.262 10 M_DNH_00001 H81 H 0 0.549 11.877 0.218 11 M_DNH_00001 H82 H 0 0.726 12.219 1.774 12 M_DNH_00001 H3 H 0 -1.393 8.809 1.538 13 M_DNH_00001 H4 H 0 0.553 9.375 -0.503 14 M_DNH_00001 H51 H 0 -1.680 10.758 -0.539 15 M_DNH_00001 H52 H 0 -2.777 10.435 0.581 16 M_DNH_00001 H61 H 0 0.791 9.931 2.310 17 M_DNH_00001 H62 H 0 1.918 10.241 1.215 18 M_DNH_00001 H11 H 0 -1.656 8.370 -1.155 19 M_DNH_00001 H12 H 0 -1.511 7.353 -0.231 20 M_DNH_00001 H21 H 0 1.755 7.894 0.702 21 M_DNH_00001 H22 H 0 0.623 7.239 0.285 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DNH_00001 C7 C8 SING 1 M_DNH_00001 C7 C5 SING 2 M_DNH_00001 C7 H71 SING 3 M_DNH_00001 C7 H72 SING 4 M_DNH_00001 C8 C6 SING 5 M_DNH_00001 C8 H81 SING 6 M_DNH_00001 C8 H82 SING 7 M_DNH_00001 C3 C4 SING 8 M_DNH_00001 C3 C5 SING 9 M_DNH_00001 C3 N1 SING 10 M_DNH_00001 C3 H3 SING 11 M_DNH_00001 C4 C6 SING 12 M_DNH_00001 C4 N2 SING 13 M_DNH_00001 C4 H4 SING 14 M_DNH_00001 C5 H51 SING 15 M_DNH_00001 C5 H52 SING 16 M_DNH_00001 C6 H61 SING 17 M_DNH_00001 C6 H62 SING 18 M_DNH_00001 N1 H11 SING 19 M_DNH_00001 N1 H12 SING 20 M_DNH_00001 N2 H21 SING 21 M_DNH_00001 N2 H22 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DNH_00001 SMILES 'C1CCC(C(C1)N)N' M_DNH_00001 SMILES_CANONICAL 'C1CC[C@H]([C@@H](C1)N)N' M_DNH_00001 InChI 'InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1' M_DNH_00001 InChIKey SSJXIUAHEKJCMH-PHDIDXHHSA-N # _pdbx_chem_comp_model_audit.model_id M_DNH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DOA_00001 # _pdbx_chem_comp_model.id M_DOA_00001 _pdbx_chem_comp_model.comp_id DOA # _pdbx_chem_comp_model_reference.model_id M_DOA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VEHQAA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DOA_00001 experiment_temperature 295.0 M_DOA_00001 publication_doi 10.1021/jo990021f M_DOA_00001 r_factor 8.09 M_DOA_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DOA_00001 N N 0 6.579 -0.379 -14.923 1 M_DOA_00001 CA C 0 6.156 0.615 -14.012 2 M_DOA_00001 C2 C 0 5.630 0.181 -12.655 3 M_DOA_00001 C3 C 0 6.629 0.101 -11.578 4 M_DOA_00001 C4 C 0 6.110 -0.060 -10.174 5 M_DOA_00001 C5 C 0 7.149 -0.112 -9.120 6 M_DOA_00001 C6 C 0 6.625 -0.137 -7.744 7 M_DOA_00001 C7 C 0 7.660 -0.195 -6.602 8 M_DOA_00001 C8 C 0 7.081 0.005 -5.226 9 M_DOA_00001 C9 C 0 8.037 -0.200 -4.047 10 M_DOA_00001 C10 C 0 7.443 0.211 -2.717 11 M_DOA_00001 CA2 C 0 8.292 -0.049 -1.507 12 M_DOA_00001 C C 0 7.750 0.494 -0.234 13 M_DOA_00001 O O 0 7.923 1.704 -0.006 14 M_DOA_00001 OXT O 0 7.097 -0.269 0.580 15 M_DOA_00001 H H 0 7.325 -0.907 -14.518 16 M_DOA_00001 H2 H 0 6.897 0.055 -15.766 17 M_DOA_00001 HA1 H 0 5.460 1.133 -14.443 18 M_DOA_00001 HA2 H 0 6.904 1.213 -13.859 19 M_DOA_00001 H21 H 0 5.216 -0.691 -12.751 20 M_DOA_00001 H22 H 0 4.938 0.804 -12.383 21 M_DOA_00001 H31 H 0 7.168 0.908 -11.606 22 M_DOA_00001 H32 H 0 7.218 -0.645 -11.769 23 M_DOA_00001 H41 H 0 5.588 -0.878 -10.131 24 M_DOA_00001 H42 H 0 5.512 0.678 -9.981 25 M_DOA_00001 H51 H 0 7.692 -0.905 -9.260 26 M_DOA_00001 H52 H 0 7.729 0.659 -9.217 27 M_DOA_00001 H61 H 0 6.079 0.653 -7.616 28 M_DOA_00001 H62 H 0 6.042 -0.908 -7.656 29 M_DOA_00001 H71 H 0 8.104 -1.054 -6.630 30 M_DOA_00001 H72 H 0 8.331 0.488 -6.758 31 M_DOA_00001 H81 H 0 6.728 0.908 -5.176 32 M_DOA_00001 H82 H 0 6.334 -0.604 -5.120 33 M_DOA_00001 H91 H 0 8.286 -1.136 -4.003 34 M_DOA_00001 H92 H 0 8.845 0.315 -4.203 35 M_DOA_00001 H101 H 0 7.244 1.158 -2.755 36 M_DOA_00001 H102 H 0 6.600 0.258 -2.574 37 M_DOA_00001 HA21 H 0 9.168 0.338 -1.657 38 M_DOA_00001 HA22 H 0 8.406 -1.007 -1.410 39 M_DOA_00001 HXT H 0 6.801 0.242 1.325 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DOA_00001 N CA SING 1 M_DOA_00001 N H SING 2 M_DOA_00001 N H2 SING 3 M_DOA_00001 CA C2 SING 4 M_DOA_00001 CA HA1 SING 5 M_DOA_00001 CA HA2 SING 6 M_DOA_00001 C2 C3 SING 7 M_DOA_00001 C2 H21 SING 8 M_DOA_00001 C2 H22 SING 9 M_DOA_00001 C3 C4 SING 10 M_DOA_00001 C3 H31 SING 11 M_DOA_00001 C3 H32 SING 12 M_DOA_00001 C4 C5 SING 13 M_DOA_00001 C4 H41 SING 14 M_DOA_00001 C4 H42 SING 15 M_DOA_00001 C5 C6 SING 16 M_DOA_00001 C5 H51 SING 17 M_DOA_00001 C5 H52 SING 18 M_DOA_00001 C6 C7 SING 19 M_DOA_00001 C6 H61 SING 20 M_DOA_00001 C6 H62 SING 21 M_DOA_00001 C7 C8 SING 22 M_DOA_00001 C7 H71 SING 23 M_DOA_00001 C7 H72 SING 24 M_DOA_00001 C8 C9 SING 25 M_DOA_00001 C8 H81 SING 26 M_DOA_00001 C8 H82 SING 27 M_DOA_00001 C9 C10 SING 28 M_DOA_00001 C9 H91 SING 29 M_DOA_00001 C9 H92 SING 30 M_DOA_00001 C10 CA2 SING 31 M_DOA_00001 C10 H101 SING 32 M_DOA_00001 C10 H102 SING 33 M_DOA_00001 CA2 C SING 34 M_DOA_00001 CA2 HA21 SING 35 M_DOA_00001 CA2 HA22 SING 36 M_DOA_00001 C O DOUB 37 M_DOA_00001 C OXT SING 38 M_DOA_00001 OXT HXT SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DOA_00001 SMILES 'C(CCCCCC(=O)O)CCCCCN' M_DOA_00001 SMILES_CANONICAL 'C(CCCCCC(=O)O)CCCCCN' M_DOA_00001 InChI 'InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)' M_DOA_00001 InChIKey PBLZLIFKVPJDCO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DOA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DOB_00001 # _pdbx_chem_comp_model.id M_DOB_00001 _pdbx_chem_comp_model.comp_id DOB # _pdbx_chem_comp_model_reference.model_id M_DOB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BECWAJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DOB_00001 experiment_temperature 295.0 M_DOB_00001 publication_doi 10.1107/S0108270112029022 M_DOB_00001 r_factor 2.6 M_DOB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DOB_00001 "C1'" C 0 4.990 10.517 6.384 1 M_DOB_00001 "O1'" O 0 4.163 11.026 7.160 2 M_DOB_00001 "O2'" O 0 5.384 11.092 5.261 3 M_DOB_00001 C1 C 0 5.606 9.193 6.677 4 M_DOB_00001 C2 C 0 5.311 8.536 7.868 5 M_DOB_00001 C3 C 0 5.887 7.298 8.141 6 M_DOB_00001 C4 C 0 6.757 6.718 7.223 7 M_DOB_00001 C5 C 0 7.051 7.374 6.031 8 M_DOB_00001 C6 C 0 6.476 8.612 5.758 9 M_DOB_00001 O2 O 0 4.493 9.035 8.780 10 M_DOB_00001 O4 O 0 7.304 5.541 7.482 11 M_DOB_00001 "HO2'" H 0 4.967 11.885 5.159 12 M_DOB_00001 H3 H 0 5.697 6.873 8.911 13 M_DOB_00001 H5 H 0 7.613 6.999 5.437 14 M_DOB_00001 H6 H 0 6.666 9.037 4.988 15 M_DOB_00001 HO2 H 0 4.177 9.832 8.507 16 M_DOB_00001 HO4 H 0 7.839 5.294 6.802 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DOB_00001 "C1'" "O1'" DOUB 1 M_DOB_00001 "C1'" "O2'" SING 2 M_DOB_00001 "C1'" C1 SING 3 M_DOB_00001 "O2'" "HO2'" SING 4 M_DOB_00001 C1 C2 SING 5 M_DOB_00001 C1 C6 DOUB 6 M_DOB_00001 C2 C3 DOUB 7 M_DOB_00001 C2 O2 SING 8 M_DOB_00001 C3 C4 SING 9 M_DOB_00001 C3 H3 SING 10 M_DOB_00001 C4 C5 DOUB 11 M_DOB_00001 C4 O4 SING 12 M_DOB_00001 C5 C6 SING 13 M_DOB_00001 C5 H5 SING 14 M_DOB_00001 C6 H6 SING 15 M_DOB_00001 O2 HO2 SING 16 M_DOB_00001 O4 HO4 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DOB_00001 SMILES 'c1cc(c(cc1O)O)C(=O)O' M_DOB_00001 SMILES_CANONICAL 'c1cc(c(cc1O)O)C(=O)O' M_DOB_00001 InChI 'InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)' M_DOB_00001 InChIKey UIAFKZKHHVMJGS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DOB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DOD_00001 # _pdbx_chem_comp_model.id M_DOD_00001 _pdbx_chem_comp_model.comp_id DOD # _pdbx_chem_comp_model_reference.model_id M_DOD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DABCAK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DOD_00001 experiment_temperature 295.0 M_DOD_00001 publication_doi 10.1107/S0108270185005054 M_DOD_00001 r_factor 1.67 M_DOD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DOD_00001 O O 0 -1.638 0.195 5.588 1 M_DOD_00001 D1 D 0 -2.323 0.282 5.849 2 M_DOD_00001 D2 D 0 -1.169 -0.241 6.038 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DOD_00001 O D1 SING 1 M_DOD_00001 O D2 SING 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DOD_00001 SMILES O M_DOD_00001 SMILES_CANONICAL '[2H]O[2H]' M_DOD_00001 InChI InChI=1S/H2O/h1H2/i/hD2 M_DOD_00001 InChIKey XLYOFNOQVPJJNP-ZSJDYOACSA-N # _pdbx_chem_comp_model_audit.model_id M_DOD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DOG_00001 # _pdbx_chem_comp_model.id M_DOG_00001 _pdbx_chem_comp_model.comp_id DOG # _pdbx_chem_comp_model_reference.model_id M_DOG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIGOXD10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DOG_00001 experiment_temperature 295.0 M_DOG_00001 publication_doi 10.1107/S0567740880006590 M_DOG_00001 r_factor 9.1 M_DOG_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DOG_00001 O23 O 0 5.146 -9.708 7.214 1 M_DOG_00001 C23 C 0 4.906 -8.667 7.741 2 M_DOG_00001 C22 C 0 4.820 -7.345 7.174 3 M_DOG_00001 O21 O 0 4.624 -8.559 9.046 4 M_DOG_00001 C21 C 0 4.523 -7.173 9.442 5 M_DOG_00001 C20 C 0 4.639 -6.466 8.166 6 M_DOG_00001 C17 C 0 4.435 -5.000 8.116 7 M_DOG_00001 C16 C 0 3.349 -4.456 9.084 8 M_DOG_00001 C13 C 0 5.720 -4.109 8.410 9 M_DOG_00001 C18 C 0 7.033 -4.868 8.288 10 M_DOG_00001 C12 C 0 5.687 -2.920 7.421 11 M_DOG_00001 O12 O 0 6.016 -3.345 6.073 12 M_DOG_00001 C14 C 0 5.495 -3.570 9.847 13 M_DOG_00001 C15 C 0 3.980 -3.330 9.900 14 M_DOG_00001 O14 O 0 5.735 -4.636 10.783 15 M_DOG_00001 C8 C 0 6.356 -2.346 10.215 16 M_DOG_00001 C7 C 0 5.980 -1.785 11.587 17 M_DOG_00001 C9 C 0 6.340 -1.231 9.156 18 M_DOG_00001 C11 C 0 6.656 -1.825 7.745 19 M_DOG_00001 C10 C 0 7.267 -0.045 9.535 20 M_DOG_00001 C19 C 0 8.753 -0.481 9.495 21 M_DOG_00001 C5 C 0 6.923 0.500 10.946 22 M_DOG_00001 C6 C 0 6.889 -0.638 11.992 23 M_DOG_00001 C4 C 0 5.611 1.304 11.011 24 M_DOG_00001 C3 C 0 5.540 2.405 9.956 25 M_DOG_00001 O32 O 0 6.460 3.435 10.312 26 M_DOG_00001 C2 C 0 5.801 1.862 8.581 27 M_DOG_00001 C1 C 0 7.120 1.133 8.540 28 M_DOG_00001 H22 H 0 4.889 -7.089 6.130 29 M_DOG_00001 H211 H 0 5.324 -6.900 10.115 30 M_DOG_00001 H212 H 0 3.569 -6.969 9.914 31 M_DOG_00001 H17 H 0 4.109 -4.720 7.155 32 M_DOG_00001 H161 H 0 2.520 -4.068 8.521 33 M_DOG_00001 H162 H 0 3.000 -5.235 9.747 34 M_DOG_00001 H181 H 0 7.844 -4.205 8.504 35 M_DOG_00001 H182 H 0 7.034 -5.699 8.976 36 M_DOG_00001 H183 H 0 7.124 -5.253 7.269 37 M_DOG_00001 H12 H 0 4.694 -2.506 7.400 38 M_DOG_00001 H12O H 0 5.249 -3.845 5.631 39 M_DOG_00001 H151 H 0 3.599 -3.382 10.947 40 M_DOG_00001 H152 H 0 3.704 -2.369 9.511 41 M_DOG_00001 H14O H 0 6.689 -4.720 10.956 42 M_DOG_00001 HC8 H 0 7.364 -2.695 10.255 43 M_DOG_00001 HC71 H 0 6.104 -2.558 12.331 44 M_DOG_00001 HC72 H 0 4.964 -1.442 11.586 45 M_DOG_00001 HC9 H 0 5.339 -0.824 9.099 46 M_DOG_00001 H111 H 0 6.584 -1.047 6.989 47 M_DOG_00001 H112 H 0 7.664 -2.214 7.733 48 M_DOG_00001 H191 H 0 8.999 -0.807 8.442 49 M_DOG_00001 H192 H 0 8.894 -1.339 10.132 50 M_DOG_00001 H193 H 0 9.404 0.309 9.747 51 M_DOG_00001 HC5 H 0 7.739 1.184 11.227 52 M_DOG_00001 HC61 H 0 6.524 -0.189 12.909 53 M_DOG_00001 HC62 H 0 7.889 -0.978 12.129 54 M_DOG_00001 HC41 H 0 5.564 1.768 12.024 55 M_DOG_00001 HC42 H 0 4.784 0.618 10.947 56 M_DOG_00001 HC3 H 0 4.529 2.798 9.957 57 M_DOG_00001 H32O H 0 6.260 3.749 11.186 58 M_DOG_00001 HC21 H 0 5.834 2.678 7.899 59 M_DOG_00001 HC22 H 0 5.009 1.184 8.320 60 M_DOG_00001 HC11 H 0 7.889 1.837 8.775 61 M_DOG_00001 HC12 H 0 7.244 0.755 7.558 62 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DOG_00001 O23 C23 DOUB 1 M_DOG_00001 C23 C22 SING 2 M_DOG_00001 C23 O21 SING 3 M_DOG_00001 C22 C20 DOUB 4 M_DOG_00001 C22 H22 SING 5 M_DOG_00001 O21 C21 SING 6 M_DOG_00001 C21 C20 SING 7 M_DOG_00001 C21 H211 SING 8 M_DOG_00001 C21 H212 SING 9 M_DOG_00001 C20 C17 SING 10 M_DOG_00001 C17 C16 SING 11 M_DOG_00001 C17 C13 SING 12 M_DOG_00001 C17 H17 SING 13 M_DOG_00001 C16 C15 SING 14 M_DOG_00001 C16 H161 SING 15 M_DOG_00001 C16 H162 SING 16 M_DOG_00001 C13 C18 SING 17 M_DOG_00001 C13 C12 SING 18 M_DOG_00001 C13 C14 SING 19 M_DOG_00001 C18 H181 SING 20 M_DOG_00001 C18 H182 SING 21 M_DOG_00001 C18 H183 SING 22 M_DOG_00001 C12 O12 SING 23 M_DOG_00001 C12 C11 SING 24 M_DOG_00001 C12 H12 SING 25 M_DOG_00001 O12 H12O SING 26 M_DOG_00001 C14 C15 SING 27 M_DOG_00001 C14 O14 SING 28 M_DOG_00001 C14 C8 SING 29 M_DOG_00001 C15 H151 SING 30 M_DOG_00001 C15 H152 SING 31 M_DOG_00001 O14 H14O SING 32 M_DOG_00001 C8 C7 SING 33 M_DOG_00001 C8 C9 SING 34 M_DOG_00001 C8 HC8 SING 35 M_DOG_00001 C7 C6 SING 36 M_DOG_00001 C7 HC71 SING 37 M_DOG_00001 C7 HC72 SING 38 M_DOG_00001 C9 C11 SING 39 M_DOG_00001 C9 C10 SING 40 M_DOG_00001 C9 HC9 SING 41 M_DOG_00001 C11 H111 SING 42 M_DOG_00001 C11 H112 SING 43 M_DOG_00001 C10 C19 SING 44 M_DOG_00001 C10 C5 SING 45 M_DOG_00001 C10 C1 SING 46 M_DOG_00001 C19 H191 SING 47 M_DOG_00001 C19 H192 SING 48 M_DOG_00001 C19 H193 SING 49 M_DOG_00001 C5 C6 SING 50 M_DOG_00001 C5 C4 SING 51 M_DOG_00001 C5 HC5 SING 52 M_DOG_00001 C6 HC61 SING 53 M_DOG_00001 C6 HC62 SING 54 M_DOG_00001 C4 C3 SING 55 M_DOG_00001 C4 HC41 SING 56 M_DOG_00001 C4 HC42 SING 57 M_DOG_00001 C3 O32 SING 58 M_DOG_00001 C3 C2 SING 59 M_DOG_00001 C3 HC3 SING 60 M_DOG_00001 O32 H32O SING 61 M_DOG_00001 C2 C1 SING 62 M_DOG_00001 C2 HC21 SING 63 M_DOG_00001 C2 HC22 SING 64 M_DOG_00001 C1 HC11 SING 65 M_DOG_00001 C1 HC12 SING 66 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DOG_00001 SMILES 'CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O' M_DOG_00001 SMILES_CANONICAL ;C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O ; M_DOG_00001 InChI ;InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 ; M_DOG_00001 InChIKey SHIBSTMRCDJXLN-KCZCNTNESA-N # _pdbx_chem_comp_model_audit.model_id M_DOG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DOQ_00001 # _pdbx_chem_comp_model.id M_DOQ_00001 _pdbx_chem_comp_model.comp_id DOQ # _pdbx_chem_comp_model_reference.model_id M_DOQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NASTUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DOQ_00001 experiment_temperature 295.0 M_DOQ_00001 publication_doi '10.1016/S0006-291X(05)81496-2' M_DOQ_00001 r_factor 4.1 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DOQ_00001 OAD O 0 9.340 -1.694 2.418 1 M_DOQ_00001 CAQ C 0 8.269 -1.723 1.846 2 M_DOQ_00001 OAG O 0 7.824 -0.738 1.116 3 M_DOQ_00001 CAS C 0 7.331 -2.890 1.958 4 M_DOQ_00001 CAB C 0 6.601 -3.230 0.645 5 M_DOQ_00001 CAK C 0 6.409 -2.587 3.119 6 M_DOQ_00001 CAI C 0 5.081 -2.653 3.113 7 M_DOQ_00001 CAJ C 0 4.247 -2.369 4.261 8 M_DOQ_00001 CAP C 0 2.918 -2.449 4.317 9 M_DOQ_00001 CAA C 0 2.195 -2.125 5.596 10 M_DOQ_00001 CAT C 0 2.113 -2.854 3.105 11 M_DOQ_00001 CAL C 0 0.625 -3.147 3.373 12 M_DOQ_00001 N N 0 -0.025 -3.050 2.017 13 M_DOQ_00001 CA C 0 0.958 -2.412 1.070 14 M_DOQ_00001 C C 0 1.539 -3.510 0.179 15 M_DOQ_00001 OXT O 0 1.153 -4.660 0.329 16 M_DOQ_00001 O O 0 2.433 -3.126 -0.629 17 M_DOQ_00001 CB C 0 2.042 -1.811 1.954 18 M_DOQ_00001 CG C 0 1.724 -0.404 2.463 19 M_DOQ_00001 CD C 0 1.739 0.652 1.383 20 M_DOQ_00001 OE2 O 0 1.533 1.851 1.884 21 M_DOQ_00001 OE1 O 0 1.892 0.457 0.211 22 M_DOQ_00001 HAG H 0 8.460 -0.032 1.115 23 M_DOQ_00001 HAS H 0 7.929 -3.771 2.233 24 M_DOQ_00001 HAB1 H 0 7.340 -3.436 -0.143 25 M_DOQ_00001 HAB2 H 0 5.970 -4.117 0.797 26 M_DOQ_00001 HAB3 H 0 5.972 -2.379 0.345 27 M_DOQ_00001 HAK H 0 6.876 -2.287 4.045 28 M_DOQ_00001 HAI H 0 4.594 -2.937 2.192 29 M_DOQ_00001 HAJ H 0 4.752 -2.060 5.164 30 M_DOQ_00001 HAA1 H 0 1.621 -3.004 5.926 31 M_DOQ_00001 HAA2 H 0 1.509 -1.282 5.426 32 M_DOQ_00001 HAA3 H 0 2.925 -1.852 6.372 33 M_DOQ_00001 HAT H 0 2.562 -3.769 2.691 34 M_DOQ_00001 HAL1 H 0 0.496 -4.155 3.796 35 M_DOQ_00001 HAL2 H 0 0.199 -2.404 4.063 36 M_DOQ_00001 HN H 0 -0.851 -2.490 2.076 37 M_DOQ_00001 HA H 0 0.473 -1.634 0.462 38 M_DOQ_00001 HO H 0 2.768 -3.873 -1.111 39 M_DOQ_00001 HB H 0 3.000 -1.800 1.413 40 M_DOQ_00001 HG1 H 0 0.724 -0.419 2.920 41 M_DOQ_00001 HG2 H 0 2.471 -0.133 3.224 42 M_DOQ_00001 HE2 H 0 1.529 2.492 1.183 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DOQ_00001 OAD CAQ DOUB 1 M_DOQ_00001 CAQ OAG SING 2 M_DOQ_00001 CAQ CAS SING 3 M_DOQ_00001 OAG HAG SING 4 M_DOQ_00001 CAS CAB SING 5 M_DOQ_00001 CAS CAK SING 6 M_DOQ_00001 CAS HAS SING 7 M_DOQ_00001 CAB HAB1 SING 8 M_DOQ_00001 CAB HAB2 SING 9 M_DOQ_00001 CAB HAB3 SING 10 M_DOQ_00001 CAK CAI DOUB 11 M_DOQ_00001 CAK HAK SING 12 M_DOQ_00001 CAI CAJ SING 13 M_DOQ_00001 CAI HAI SING 14 M_DOQ_00001 CAJ CAP DOUB 15 M_DOQ_00001 CAJ HAJ SING 16 M_DOQ_00001 CAP CAA SING 17 M_DOQ_00001 CAP CAT SING 18 M_DOQ_00001 CAA HAA1 SING 19 M_DOQ_00001 CAA HAA2 SING 20 M_DOQ_00001 CAA HAA3 SING 21 M_DOQ_00001 CAT CAL SING 22 M_DOQ_00001 CAT CB SING 23 M_DOQ_00001 CAT HAT SING 24 M_DOQ_00001 CAL N SING 25 M_DOQ_00001 CAL HAL1 SING 26 M_DOQ_00001 CAL HAL2 SING 27 M_DOQ_00001 N CA SING 28 M_DOQ_00001 N HN SING 29 M_DOQ_00001 CA C SING 30 M_DOQ_00001 CA CB SING 31 M_DOQ_00001 CA HA SING 32 M_DOQ_00001 C OXT DOUB 33 M_DOQ_00001 C O SING 34 M_DOQ_00001 O HO SING 35 M_DOQ_00001 CB CG SING 36 M_DOQ_00001 CB HB SING 37 M_DOQ_00001 CG CD SING 38 M_DOQ_00001 CG HG1 SING 39 M_DOQ_00001 CG HG2 SING 40 M_DOQ_00001 CD OE2 SING 41 M_DOQ_00001 CD OE1 DOUB 42 M_DOQ_00001 OE2 HE2 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DOQ_00001 SMILES 'CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O' M_DOQ_00001 SMILES_CANONICAL 'C[C@H](/C=C/C=C(/C)\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O' M_DOQ_00001 InChI ;InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 ; M_DOQ_00001 InChIKey VZFRNCSOCOPNDB-AOKDLOFSSA-N # _pdbx_chem_comp_model_audit.model_id M_DOQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DPO_00001 # _pdbx_chem_comp_model.id M_DPO_00001 _pdbx_chem_comp_model.comp_id DPO # _pdbx_chem_comp_model_reference.model_id M_DPO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SOYRAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DPO_00001 experiment_temperature 295.0 M_DPO_00001 publication_doi 10.1039/dt9920000765 M_DPO_00001 r_factor 3.3 M_DPO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DPO_00001 P1 P 0 2.223 1.532 17.339 1 M_DPO_00001 O1 O 0 1.934 0.245 16.595 2 M_DPO_00001 O2 O -1 3.214 2.401 16.610 3 M_DPO_00001 O3 O -1 0.947 2.241 17.724 4 M_DPO_00001 O4 O 0 2.905 1.029 18.712 5 M_DPO_00001 P2 P 0 3.587 1.532 20.085 6 M_DPO_00001 O5 O 0 3.876 0.245 20.830 7 M_DPO_00001 O6 O -1 4.863 2.241 19.700 8 M_DPO_00001 O7 O -1 2.596 2.401 20.814 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DPO_00001 P1 O1 DOUB 1 M_DPO_00001 P1 O2 SING 2 M_DPO_00001 P1 O3 SING 3 M_DPO_00001 P1 O4 SING 4 M_DPO_00001 O4 P2 SING 5 M_DPO_00001 P2 O5 DOUB 6 M_DPO_00001 P2 O6 SING 7 M_DPO_00001 P2 O7 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DPO_00001 SMILES '[O-]P(=O)([O-])OP(=O)([O-])[O-]' M_DPO_00001 SMILES_CANONICAL '[O-]P(=O)([O-])OP(=O)([O-])[O-]' M_DPO_00001 InChI 'InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4' M_DPO_00001 InChIKey XPPKVPWEQAFLFU-UHFFFAOYSA-J # _pdbx_chem_comp_model_audit.model_id M_DPO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DQN_00001 # _pdbx_chem_comp_model.id M_DQN_00001 _pdbx_chem_comp_model.comp_id DQN # _pdbx_chem_comp_model_reference.model_id M_DQN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code REKKOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DQN_00001 experiment_temperature 295.0 M_DQN_00001 publication_doi 10.1021/ja960292x M_DQN_00001 r_factor 4.0 M_DQN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DQN_00001 C1 C 0 1.149 -1.708 -1.243 1 M_DQN_00001 O1 O 0 0.856 -2.859 -1.560 2 M_DQN_00001 C2 C 0 0.080 -0.686 -1.270 3 M_DQN_00001 C2M C 0 -1.300 -1.169 -1.546 4 M_DQN_00001 C3 C 0 0.395 0.600 -1.036 5 M_DQN_00001 C3M C 0 -0.583 1.723 -1.077 6 M_DQN_00001 C4 C 0 1.793 0.966 -0.718 7 M_DQN_00001 O4 O 0 2.075 2.128 -0.470 8 M_DQN_00001 C5 C 0 2.862 -0.063 -0.690 9 M_DQN_00001 C5M C 0 4.238 0.415 -0.400 10 M_DQN_00001 C6 C 0 2.528 -1.341 -0.911 11 M_DQN_00001 C6M C 0 3.528 -2.483 -0.842 12 M_DQN_00001 H2M1 H 0 -1.637 -0.767 -2.262 13 M_DQN_00001 H2M2 H 0 -1.880 -0.941 -0.740 14 M_DQN_00001 H2M3 H 0 -1.303 -2.115 -1.571 15 M_DQN_00001 H3M1 H 0 -1.277 1.567 -0.362 16 M_DQN_00001 H3M2 H 0 -0.153 2.539 -0.805 17 M_DQN_00001 H3M3 H 0 -0.980 1.773 -1.870 18 M_DQN_00001 H5M1 H 0 4.792 0.260 -1.071 19 M_DQN_00001 H5M2 H 0 4.214 1.351 -0.133 20 M_DQN_00001 H5M3 H 0 4.584 -0.044 0.436 21 M_DQN_00001 H6M1 H 0 4.222 -2.327 -1.385 22 M_DQN_00001 H6M2 H 0 3.089 -3.300 -0.966 23 M_DQN_00001 H6M3 H 0 3.889 -2.530 0.116 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DQN_00001 C1 O1 DOUB 1 M_DQN_00001 C1 C2 SING 2 M_DQN_00001 C1 C6 SING 3 M_DQN_00001 C2 C2M SING 4 M_DQN_00001 C2 C3 DOUB 5 M_DQN_00001 C2M H2M1 SING 6 M_DQN_00001 C2M H2M2 SING 7 M_DQN_00001 C2M H2M3 SING 8 M_DQN_00001 C3 C3M SING 9 M_DQN_00001 C3 C4 SING 10 M_DQN_00001 C3M H3M1 SING 11 M_DQN_00001 C3M H3M2 SING 12 M_DQN_00001 C3M H3M3 SING 13 M_DQN_00001 C4 O4 DOUB 14 M_DQN_00001 C4 C5 SING 15 M_DQN_00001 C5 C5M SING 16 M_DQN_00001 C5 C6 DOUB 17 M_DQN_00001 C5M H5M1 SING 18 M_DQN_00001 C5M H5M2 SING 19 M_DQN_00001 C5M H5M3 SING 20 M_DQN_00001 C6 C6M SING 21 M_DQN_00001 C6M H6M1 SING 22 M_DQN_00001 C6M H6M2 SING 23 M_DQN_00001 C6M H6M3 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DQN_00001 SMILES 'CC1=C(C(=O)C(=C(C1=O)C)C)C' M_DQN_00001 SMILES_CANONICAL 'CC1=C(C(=O)C(=C(C1=O)C)C)C' M_DQN_00001 InChI 'InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3' M_DQN_00001 InChIKey WAMKWBHYPYBEJY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DQN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DQQ_00001 # _pdbx_chem_comp_model.id M_DQQ_00001 _pdbx_chem_comp_model.comp_id DQQ # _pdbx_chem_comp_model_reference.model_id M_DQQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HXMPOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DQQ_00001 experiment_temperature 295.0 M_DQQ_00001 publication_doi 10.1107/S0567740877003768 M_DQQ_00001 r_factor 4.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DQQ_00001 N1 N 0 1.676 -1.017 3.525 1 M_DQQ_00001 C1 C 0 0.383 -1.426 2.901 2 M_DQQ_00001 C2 C 0 0.738 -1.784 1.465 3 M_DQQ_00001 C3 C 0 1.861 -0.802 1.177 4 M_DQQ_00001 C4 C 0 2.703 -0.950 2.447 5 M_DQQ_00001 C5 C 0 -0.329 -2.550 3.615 6 M_DQQ_00001 C6 C 0 3.707 0.151 2.681 7 M_DQQ_00001 O1 O 0 -0.363 -1.657 0.584 8 M_DQQ_00001 O2 O 0 2.585 -1.059 -0.010 9 M_DQQ_00001 O3 O 0 -0.924 -2.134 4.834 10 M_DQQ_00001 O4 O 0 4.484 -0.116 3.841 11 M_DQQ_00001 HN1 H 0 1.903 -1.648 4.090 12 M_DQQ_00001 H1 H 0 -0.178 -0.703 2.879 13 M_DQQ_00001 H2 H 0 1.162 -2.760 1.398 14 M_DQQ_00001 H3 H 0 1.490 0.147 1.201 15 M_DQQ_00001 H4 H 0 3.236 -1.911 2.401 16 M_DQQ_00001 H51 H 0 -1.119 -2.939 2.972 17 M_DQQ_00001 H52 H 0 0.349 -3.317 3.759 18 M_DQQ_00001 H61 H 0 3.243 1.071 2.920 19 M_DQQ_00001 H62 H 0 4.369 0.283 1.843 20 M_DQQ_00001 HO1 H 0 -0.591 -2.509 0.383 21 M_DQQ_00001 HO2 H 0 2.330 -0.378 -0.601 22 M_DQQ_00001 HO3 H 0 -1.632 -1.249 4.504 23 M_DQQ_00001 HO4 H 0 4.262 0.378 4.411 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DQQ_00001 N1 C1 SING 1 M_DQQ_00001 N1 C4 SING 2 M_DQQ_00001 N1 HN1 SING 3 M_DQQ_00001 C1 C2 SING 4 M_DQQ_00001 C1 C5 SING 5 M_DQQ_00001 C1 H1 SING 6 M_DQQ_00001 C2 C3 SING 7 M_DQQ_00001 C2 O1 SING 8 M_DQQ_00001 C2 H2 SING 9 M_DQQ_00001 C3 C4 SING 10 M_DQQ_00001 C3 O2 SING 11 M_DQQ_00001 C3 H3 SING 12 M_DQQ_00001 C4 C6 SING 13 M_DQQ_00001 C4 H4 SING 14 M_DQQ_00001 C5 O3 SING 15 M_DQQ_00001 C5 H51 SING 16 M_DQQ_00001 C5 H52 SING 17 M_DQQ_00001 C6 O4 SING 18 M_DQQ_00001 C6 H61 SING 19 M_DQQ_00001 C6 H62 SING 20 M_DQQ_00001 O1 HO1 SING 21 M_DQQ_00001 O2 HO2 SING 22 M_DQQ_00001 O3 HO3 SING 23 M_DQQ_00001 O4 HO4 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DQQ_00001 SMILES 'C(C1C(C(C(N1)CO)O)O)O' M_DQQ_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O' M_DQQ_00001 InChI 'InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1' M_DQQ_00001 InChIKey PFYHYHZGDNWFIF-KVTDHHQDSA-N # _pdbx_chem_comp_model_audit.model_id M_DQQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DR5_00001 # _pdbx_chem_comp_model.id M_DR5_00001 _pdbx_chem_comp_model.comp_id DR5 # _pdbx_chem_comp_model_reference.model_id M_DR5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CAWBIL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DR5_00001 experiment_temperature 295.0 M_DR5_00001 publication_doi 10.1107/S0108270199007994 M_DR5_00001 r_factor 3.01 M_DR5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DR5_00001 O2 O 0 3.006 21.463 8.971 1 M_DR5_00001 C2 C 0 2.479 20.570 8.010 2 M_DR5_00001 C3 C 0 3.124 19.191 8.167 3 M_DR5_00001 O3 O 0 2.934 18.643 9.465 4 M_DR5_00001 C4 C 0 2.685 18.223 7.078 5 M_DR5_00001 O4 O 0 1.304 17.915 7.220 6 M_DR5_00001 C5 C 0 2.935 18.879 5.728 7 M_DR5_00001 C6 C 0 2.407 18.063 4.571 8 M_DR5_00001 O6 O 0 2.633 18.765 3.351 9 M_DR5_00001 O5 O 0 2.262 20.142 5.667 10 M_DR5_00001 C1 C 0 2.786 21.079 6.603 11 M_DR5_00001 O1 O 0 2.152 22.293 6.386 12 M_DR5_00001 CAX C 0 2.761 23.163 5.417 13 M_DR5_00001 CAS C 0 2.448 22.746 3.977 14 M_DR5_00001 OAH O 0 3.221 21.633 3.548 15 M_DR5_00001 CAR C 0 2.737 23.854 2.979 16 M_DR5_00001 OAG O 0 2.181 23.575 1.704 17 M_DR5_00001 CAV C 0 2.237 25.207 3.445 18 M_DR5_00001 OAK O 0 2.762 26.150 2.579 19 M_DR5_00001 CAA C 0 2.119 27.414 2.654 20 M_DR5_00001 OAM O 0 2.717 25.470 4.748 21 M_DR5_00001 CAU C 0 2.189 24.551 5.707 22 M_DR5_00001 CAJ C 0 2.504 25.073 7.087 23 M_DR5_00001 OAC O 0 3.900 25.313 7.235 24 M_DR5_00001 HO2 H 0 2.495 21.510 9.611 25 M_DR5_00001 H2 H 0 1.509 20.495 8.128 26 M_DR5_00001 H3 H 0 4.089 19.319 8.056 27 M_DR5_00001 HO3 H 0 2.154 18.750 9.696 28 M_DR5_00001 H4 H 0 3.212 17.399 7.142 29 M_DR5_00001 HO4 H 0 1.220 17.127 7.436 30 M_DR5_00001 H5 H 0 3.897 19.020 5.611 31 M_DR5_00001 H61 H 0 2.857 17.204 4.544 32 M_DR5_00001 H62 H 0 1.458 17.905 4.687 33 M_DR5_00001 HO6 H 0 1.946 18.762 2.904 34 M_DR5_00001 H1 H 0 3.753 21.175 6.481 35 M_DR5_00001 HAX H 0 3.732 23.174 5.551 36 M_DR5_00001 HAS H 0 1.499 22.510 3.917 37 M_DR5_00001 HAH H 0 2.906 20.945 3.861 38 M_DR5_00001 HAR H 0 3.710 23.915 2.874 39 M_DR5_00001 HAG H 0 1.773 22.864 1.734 40 M_DR5_00001 HAV H 0 1.258 25.234 3.428 41 M_DR5_00001 HAA1 H 0 1.170 27.296 2.566 42 M_DR5_00001 HAA2 H 0 2.313 27.823 3.501 43 M_DR5_00001 HAA3 H 0 2.438 27.978 1.946 44 M_DR5_00001 HAU H 0 1.215 24.516 5.601 45 M_DR5_00001 HAJ1 H 0 2.216 24.426 7.750 46 M_DR5_00001 HAJ2 H 0 2.016 25.897 7.240 47 M_DR5_00001 HAC H 0 4.186 24.881 7.871 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DR5_00001 O2 C2 SING 1 M_DR5_00001 O2 HO2 SING 2 M_DR5_00001 C2 C3 SING 3 M_DR5_00001 C2 C1 SING 4 M_DR5_00001 C2 H2 SING 5 M_DR5_00001 C3 O3 SING 6 M_DR5_00001 C3 C4 SING 7 M_DR5_00001 C3 H3 SING 8 M_DR5_00001 O3 HO3 SING 9 M_DR5_00001 C4 O4 SING 10 M_DR5_00001 C4 C5 SING 11 M_DR5_00001 C4 H4 SING 12 M_DR5_00001 O4 HO4 SING 13 M_DR5_00001 C5 C6 SING 14 M_DR5_00001 C5 O5 SING 15 M_DR5_00001 C5 H5 SING 16 M_DR5_00001 C6 O6 SING 17 M_DR5_00001 C6 H61 SING 18 M_DR5_00001 C6 H62 SING 19 M_DR5_00001 O6 HO6 SING 20 M_DR5_00001 O5 C1 SING 21 M_DR5_00001 C1 O1 SING 22 M_DR5_00001 C1 H1 SING 23 M_DR5_00001 O1 CAX SING 24 M_DR5_00001 CAX CAS SING 25 M_DR5_00001 CAX CAU SING 26 M_DR5_00001 CAX HAX SING 27 M_DR5_00001 CAS OAH SING 28 M_DR5_00001 CAS CAR SING 29 M_DR5_00001 CAS HAS SING 30 M_DR5_00001 OAH HAH SING 31 M_DR5_00001 CAR OAG SING 32 M_DR5_00001 CAR CAV SING 33 M_DR5_00001 CAR HAR SING 34 M_DR5_00001 OAG HAG SING 35 M_DR5_00001 CAV OAK SING 36 M_DR5_00001 CAV OAM SING 37 M_DR5_00001 CAV HAV SING 38 M_DR5_00001 OAK CAA SING 39 M_DR5_00001 CAA HAA1 SING 40 M_DR5_00001 CAA HAA2 SING 41 M_DR5_00001 CAA HAA3 SING 42 M_DR5_00001 OAM CAU SING 43 M_DR5_00001 CAU CAJ SING 44 M_DR5_00001 CAU HAU SING 45 M_DR5_00001 CAJ OAC SING 46 M_DR5_00001 CAJ HAJ1 SING 47 M_DR5_00001 CAJ HAJ2 SING 48 M_DR5_00001 OAC HAC SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DR5_00001 SMILES 'COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O' M_DR5_00001 SMILES_CANONICAL ;CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O ; M_DR5_00001 InChI ;InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1 ; M_DR5_00001 InChIKey FHNIYFZSHCGBPP-ABBMIVAOSA-N # _pdbx_chem_comp_model_audit.model_id M_DR5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DSF_00001 # _pdbx_chem_comp_model.id M_DSF_00001 _pdbx_chem_comp_model.comp_id DSF # _pdbx_chem_comp_model_reference.model_id M_DSF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TOBBOB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DSF_00001 experiment_temperature 93.0 M_DSF_00001 publication_doi 10.1002/anie.199616801 M_DSF_00001 r_factor 4.5 M_DSF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DSF_00001 FAA F 0 1.426 -0.894 3.175 1 M_DSF_00001 FAB F 0 1.109 1.226 3.045 2 M_DSF_00001 FAC F 0 0.628 1.655 5.978 3 M_DSF_00001 FAD F 0 1.096 -0.152 7.862 4 M_DSF_00001 FAE F 0 -0.850 -0.462 7.014 5 M_DSF_00001 FAF F 0 0.776 -1.789 6.502 6 M_DSF_00001 OAG O 0 -0.042 0.050 4.552 7 M_DSF_00001 CAH C 0 0.488 0.059 3.287 8 M_DSF_00001 CAI C 0 0.829 0.359 5.586 9 M_DSF_00001 CAJ C 0 0.454 -0.533 6.763 10 M_DSF_00001 HAH H 0 -0.281 -0.016 2.669 11 M_DSF_00001 HAI H 0 1.703 0.245 5.420 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DSF_00001 FAA CAH SING 1 M_DSF_00001 FAB CAH SING 2 M_DSF_00001 FAC CAI SING 3 M_DSF_00001 FAD CAJ SING 4 M_DSF_00001 FAE CAJ SING 5 M_DSF_00001 FAF CAJ SING 6 M_DSF_00001 OAG CAH SING 7 M_DSF_00001 OAG CAI SING 8 M_DSF_00001 CAI CAJ SING 9 M_DSF_00001 CAH HAH SING 10 M_DSF_00001 CAI HAI SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DSF_00001 SMILES 'C(C(F)(F)F)(OC(F)F)F' M_DSF_00001 SMILES_CANONICAL '[C@H](C(F)(F)F)(OC(F)F)F' M_DSF_00001 InChI 'InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1' M_DSF_00001 InChIKey DPYMFVXJLLWWEU-PVQJCKRUSA-N # _pdbx_chem_comp_model_audit.model_id M_DSF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DTB_00001 # _pdbx_chem_comp_model.id M_DTB_00001 _pdbx_chem_comp_model.comp_id DTB # _pdbx_chem_comp_model_reference.model_id M_DTB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DETBIO01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DTB_00001 experiment_temperature 295.0 M_DTB_00001 publication_doi 10.1107/S010827019101380X M_DTB_00001 r_factor 4.8 M_DTB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DTB_00001 CN C 0 -4.811 4.301 4.467 1 M_DTB_00001 O O 0 -4.102 5.273 4.163 2 M_DTB_00001 N2 N 0 -5.123 3.918 5.702 3 M_DTB_00001 CR C 0 -6.095 2.839 5.707 4 M_DTB_00001 CS C 0 -5.955 2.303 4.263 5 M_DTB_00001 N1 N 0 -5.402 3.468 3.598 6 M_DTB_00001 CT C 0 -5.074 1.086 4.080 7 M_DTB_00001 CE C 0 -5.865 1.860 6.835 8 M_DTB_00001 CD C 0 -6.277 2.392 8.201 9 M_DTB_00001 CG C 0 -5.937 1.442 9.325 10 M_DTB_00001 CB C 0 -6.612 1.781 10.637 11 M_DTB_00001 CA C 0 -6.287 0.765 11.703 12 M_DTB_00001 C C 0 -7.072 0.923 12.959 13 M_DTB_00001 OI1 O 0 -7.846 1.801 13.164 14 M_DTB_00001 OI2 O 0 -6.828 -0.015 13.842 15 M_DTB_00001 HN2 H 0 -4.988 4.396 6.300 16 M_DTB_00001 HCR H 0 -6.997 3.247 5.866 17 M_DTB_00001 HCS H 0 -6.880 2.088 3.843 18 M_DTB_00001 HN1 H 0 -5.006 3.379 2.807 19 M_DTB_00001 HCT1 H 0 -5.017 0.919 2.939 20 M_DTB_00001 HCT2 H 0 -5.547 0.328 4.457 21 M_DTB_00001 HCT3 H 0 -4.276 1.192 4.445 22 M_DTB_00001 HCE1 H 0 -4.828 1.618 6.890 23 M_DTB_00001 HCE2 H 0 -6.301 1.061 6.710 24 M_DTB_00001 HCD1 H 0 -7.317 2.646 8.215 25 M_DTB_00001 HCD2 H 0 -5.874 3.149 8.324 26 M_DTB_00001 HCG1 H 0 -6.265 0.558 9.047 27 M_DTB_00001 HCG2 H 0 -5.009 1.345 9.432 28 M_DTB_00001 HCB1 H 0 -7.651 1.728 10.456 29 M_DTB_00001 HCB2 H 0 -6.307 2.635 10.950 30 M_DTB_00001 HCA1 H 0 -6.261 -0.350 11.456 31 M_DTB_00001 HCA2 H 0 -5.366 0.645 11.913 32 M_DTB_00001 HOI2 H 0 -7.329 0.153 14.672 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DTB_00001 CN O DOUB 1 M_DTB_00001 CN N2 SING 2 M_DTB_00001 CN N1 SING 3 M_DTB_00001 N2 CR SING 4 M_DTB_00001 N2 HN2 SING 5 M_DTB_00001 CR CS SING 6 M_DTB_00001 CR CE SING 7 M_DTB_00001 CR HCR SING 8 M_DTB_00001 CS N1 SING 9 M_DTB_00001 CS CT SING 10 M_DTB_00001 CS HCS SING 11 M_DTB_00001 N1 HN1 SING 12 M_DTB_00001 CT HCT1 SING 13 M_DTB_00001 CT HCT2 SING 14 M_DTB_00001 CT HCT3 SING 15 M_DTB_00001 CE CD SING 16 M_DTB_00001 CE HCE1 SING 17 M_DTB_00001 CE HCE2 SING 18 M_DTB_00001 CD CG SING 19 M_DTB_00001 CD HCD1 SING 20 M_DTB_00001 CD HCD2 SING 21 M_DTB_00001 CG CB SING 22 M_DTB_00001 CG HCG1 SING 23 M_DTB_00001 CG HCG2 SING 24 M_DTB_00001 CB CA SING 25 M_DTB_00001 CB HCB1 SING 26 M_DTB_00001 CB HCB2 SING 27 M_DTB_00001 CA C SING 28 M_DTB_00001 CA HCA1 SING 29 M_DTB_00001 CA HCA2 SING 30 M_DTB_00001 C OI1 DOUB 31 M_DTB_00001 C OI2 SING 32 M_DTB_00001 OI2 HOI2 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DTB_00001 SMILES 'CC1C(NC(=O)N1)CCCCCC(=O)O' M_DTB_00001 SMILES_CANONICAL 'C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O' M_DTB_00001 InChI ;InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 ; M_DTB_00001 InChIKey AUTOLBMXDDTRRT-JGVFFNPUSA-N # _pdbx_chem_comp_model_audit.model_id M_DTB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DTD_00001 # _pdbx_chem_comp_model.id M_DTD_00001 _pdbx_chem_comp_model.comp_id DTD # _pdbx_chem_comp_model_reference.model_id M_DTD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DTHDOM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DTD_00001 experiment_temperature 295.0 M_DTD_00001 publication_doi 10.1107/S0567740881006195 M_DTD_00001 r_factor 3.6 M_DTD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DTD_00001 S1 S 0 -0.210 1.681 3.631 1 M_DTD_00001 C1 C 0 1.494 1.853 3.062 2 M_DTD_00001 C2 C 0 1.626 2.825 1.900 3 M_DTD_00001 O2 O 0 2.997 2.758 1.518 4 M_DTD_00001 C3 C 0 1.237 4.265 2.246 5 M_DTD_00001 O3 O 0 1.465 5.037 1.067 6 M_DTD_00001 C4 C 0 -0.212 4.424 2.688 7 M_DTD_00001 S4 S 0 -0.533 3.588 4.255 8 M_DTD_00001 H11 H 0 2.013 2.235 3.763 9 M_DTD_00001 H12 H 0 1.868 1.055 2.743 10 M_DTD_00001 H21 H 0 0.960 2.503 1.159 11 M_DTD_00001 HO2 H 0 3.086 3.147 0.914 12 M_DTD_00001 H31 H 0 1.951 4.630 2.966 13 M_DTD_00001 HO3 H 0 1.471 5.909 1.180 14 M_DTD_00001 H41 H 0 -0.423 5.489 2.774 15 M_DTD_00001 H42 H 0 -0.888 3.969 1.967 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DTD_00001 S1 C1 SING 1 M_DTD_00001 S1 S4 SING 2 M_DTD_00001 C1 C2 SING 3 M_DTD_00001 C1 H11 SING 4 M_DTD_00001 C1 H12 SING 5 M_DTD_00001 C2 O2 SING 6 M_DTD_00001 C2 C3 SING 7 M_DTD_00001 C2 H21 SING 8 M_DTD_00001 O2 HO2 SING 9 M_DTD_00001 C3 O3 SING 10 M_DTD_00001 C3 C4 SING 11 M_DTD_00001 C3 H31 SING 12 M_DTD_00001 O3 HO3 SING 13 M_DTD_00001 C4 S4 SING 14 M_DTD_00001 C4 H41 SING 15 M_DTD_00001 C4 H42 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DTD_00001 SMILES 'C1C(C(CSS1)O)O' M_DTD_00001 SMILES_CANONICAL 'C1[C@@H]([C@H](CSS1)O)O' M_DTD_00001 InChI 'InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1' M_DTD_00001 InChIKey YPGMOWHXEQDBBV-IMJSIDKUSA-N # _pdbx_chem_comp_model_audit.model_id M_DTD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DTI_00001 # _pdbx_chem_comp_model.id M_DTI_00001 _pdbx_chem_comp_model.comp_id DTI # _pdbx_chem_comp_model_reference.model_id M_DTI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BOPHAQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DTI_00001 experiment_temperature 273.0 M_DTI_00001 publication_doi 10.1246/bcsj.82.352 M_DTI_00001 r_factor 3.28 M_DTI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DTI_00001 N10 N 1 4.329 5.376 9.811 1 M_DTI_00001 C9 C 0 3.957 4.554 8.731 2 M_DTI_00001 S13 S 0 2.538 3.877 10.705 3 M_DTI_00001 C11 C 0 3.605 5.065 10.922 4 M_DTI_00001 C14 C 0 3.012 3.707 9.124 5 M_DTI_00001 C1 C 0 4.543 4.673 7.412 6 M_DTI_00001 C5 C 0 5.378 6.397 9.720 7 M_DTI_00001 H11 H 0 3.716 5.503 11.735 8 M_DTI_00001 H14 H 0 2.644 3.069 8.557 9 M_DTI_00001 H13 H 0 4.390 5.557 7.073 10 M_DTI_00001 H12 H 0 5.487 4.509 7.466 11 M_DTI_00001 H11A H 0 4.138 4.030 6.824 12 M_DTI_00001 H53 H 0 6.229 5.970 9.596 13 M_DTI_00001 H52 H 0 5.198 6.975 8.975 14 M_DTI_00001 H51 H 0 5.393 6.913 10.528 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DTI_00001 C1 C9 SING 1 M_DTI_00001 C9 C14 DOUB 2 M_DTI_00001 C9 N10 SING 3 M_DTI_00001 C5 N10 SING 4 M_DTI_00001 C14 S13 SING 5 M_DTI_00001 N10 C11 DOUB 6 M_DTI_00001 C11 S13 SING 7 M_DTI_00001 C11 H11 SING 8 M_DTI_00001 C14 H14 SING 9 M_DTI_00001 C1 H13 SING 10 M_DTI_00001 C1 H12 SING 11 M_DTI_00001 C1 H11A SING 12 M_DTI_00001 C5 H53 SING 13 M_DTI_00001 C5 H52 SING 14 M_DTI_00001 C5 H51 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DTI_00001 SMILES 'Cc1csc[n+]1C' M_DTI_00001 SMILES_CANONICAL 'Cc1csc[n+]1C' M_DTI_00001 InChI 'InChI=1S/C5H8NS/c1-5-3-7-4-6(5)2/h3-4H,1-2H3/q+1' M_DTI_00001 InChIKey RHRPPNDIWVFSRX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DTI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DTL_00001 # _pdbx_chem_comp_model.id M_DTL_00001 _pdbx_chem_comp_model.comp_id DTL # _pdbx_chem_comp_model_reference.model_id M_DTL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEDPUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DTL_00001 experiment_temperature 295.0 M_DTL_00001 publication_doi '10.1016/0008-6215(93)84246-3' M_DTL_00001 r_factor 3.2 M_DTL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DTL_00001 C1 C 0 -7.012 11.996 2.467 1 M_DTL_00001 C2 C 0 -6.409 13.162 3.229 2 M_DTL_00001 C3 C 0 -5.905 14.284 2.340 3 M_DTL_00001 C4 C 0 -5.205 15.389 3.111 4 M_DTL_00001 O1 O 0 -6.016 11.400 1.643 5 M_DTL_00001 O2 O 0 -7.416 13.647 4.149 6 M_DTL_00001 O3 O 0 -6.971 14.877 1.636 7 M_DTL_00001 O4 O 0 -4.120 14.898 3.912 8 M_DTL_00001 H1C1 H 0 -7.747 12.309 1.919 9 M_DTL_00001 H1C2 H 0 -7.358 11.339 3.092 10 M_DTL_00001 H2 H 0 -5.660 12.829 3.749 11 M_DTL_00001 H3 H 0 -5.281 13.912 1.698 12 M_DTL_00001 H4C1 H 0 -4.865 16.046 2.485 13 M_DTL_00001 H4C2 H 0 -5.849 15.832 3.687 14 M_DTL_00001 H1 H 0 -5.443 11.006 2.131 15 M_DTL_00001 HA H 0 -8.103 13.892 3.713 16 M_DTL_00001 HB H 0 -7.209 14.366 1.000 17 M_DTL_00001 H4 H 0 -3.444 14.757 3.417 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DTL_00001 C1 C2 SING 1 M_DTL_00001 C1 O1 SING 2 M_DTL_00001 C1 H1C1 SING 3 M_DTL_00001 C1 H1C2 SING 4 M_DTL_00001 C2 C3 SING 5 M_DTL_00001 C2 O2 SING 6 M_DTL_00001 C2 H2 SING 7 M_DTL_00001 C3 C4 SING 8 M_DTL_00001 C3 O3 SING 9 M_DTL_00001 C3 H3 SING 10 M_DTL_00001 C4 O4 SING 11 M_DTL_00001 C4 H4C1 SING 12 M_DTL_00001 C4 H4C2 SING 13 M_DTL_00001 O1 H1 SING 14 M_DTL_00001 O2 HA SING 15 M_DTL_00001 O3 HB SING 16 M_DTL_00001 O4 H4 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DTL_00001 SMILES 'C(C(C(CO)O)O)O' M_DTL_00001 SMILES_CANONICAL 'C([C@@H]([C@H](CO)O)O)O' M_DTL_00001 InChI 'InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1' M_DTL_00001 InChIKey UNXHWFMMPAWVPI-IMJSIDKUSA-N # _pdbx_chem_comp_model_audit.model_id M_DTL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DTX_00001 # _pdbx_chem_comp_model.id M_DTX_00001 _pdbx_chem_comp_model.comp_id DTX # _pdbx_chem_comp_model_reference.model_id M_DTX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUMROZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DTX_00001 experiment_temperature 295.0 M_DTX_00001 publication_doi 10.1107/S010876819200449X M_DTX_00001 r_factor 6.2 M_DTX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DTX_00001 O23 O 0 7.367 -5.007 7.445 1 M_DTX_00001 C23 C 0 7.345 -3.935 7.954 2 M_DTX_00001 C22 C 0 7.624 -2.600 7.408 3 M_DTX_00001 O21 O 0 7.100 -3.809 9.303 4 M_DTX_00001 C21 C 0 7.154 -2.420 9.662 5 M_DTX_00001 C20 C 0 7.517 -1.741 8.401 6 M_DTX_00001 C17 C 0 7.740 -0.234 8.441 7 M_DTX_00001 C16 C 0 9.064 0.173 7.723 8 M_DTX_00001 C13 C 0 6.632 0.684 7.793 9 M_DTX_00001 C12 C 0 6.496 1.950 8.675 10 M_DTX_00001 C11 C 0 5.732 3.082 8.028 11 M_DTX_00001 C18 C 0 5.247 -0.002 7.682 12 M_DTX_00001 C14 C 0 7.161 1.113 6.456 13 M_DTX_00001 C15 C 0 8.675 1.019 6.602 14 M_DTX_00001 O14 O 0 7.392 -0.043 5.608 15 M_DTX_00001 C8 C 0 6.506 2.283 5.751 16 M_DTX_00001 C7 C 0 7.201 2.667 4.450 17 M_DTX_00001 C9 C 0 6.351 3.482 6.695 18 M_DTX_00001 C10 C 0 5.666 4.703 6.006 19 M_DTX_00001 C1 C 0 5.624 5.937 6.893 20 M_DTX_00001 C19 C 0 4.160 4.380 5.704 21 M_DTX_00001 C5 C 0 6.373 5.036 4.734 22 M_DTX_00001 C6 C 0 6.518 3.849 3.776 23 M_DTX_00001 C4 C 0 7.734 5.701 4.950 24 M_DTX_00001 C3 C 0 7.691 6.869 5.889 25 M_DTX_00001 C2 C 0 7.039 6.516 7.199 26 M_DTX_00001 O32 O 0 7.041 7.968 5.238 27 M_DTX_00001 H22 H 0 7.844 -2.400 6.501 28 M_DTX_00001 H211 H 0 7.814 -2.267 10.334 29 M_DTX_00001 H212 H 0 6.312 -2.119 9.982 30 M_DTX_00001 H17 H 0 7.735 -0.074 9.371 31 M_DTX_00001 H161 H 0 9.626 0.652 8.316 32 M_DTX_00001 H162 H 0 9.517 -0.593 7.408 33 M_DTX_00001 H121 H 0 6.048 1.704 9.482 34 M_DTX_00001 H122 H 0 7.371 2.267 8.890 35 M_DTX_00001 H111 H 0 5.743 3.838 8.612 36 M_DTX_00001 H112 H 0 4.838 2.800 7.890 37 M_DTX_00001 H181 H 0 4.951 -0.252 8.556 38 M_DTX_00001 H182 H 0 4.625 0.608 7.297 39 M_DTX_00001 H183 H 0 5.319 -0.771 7.130 40 M_DTX_00001 H151 H 0 9.043 0.652 5.797 41 M_DTX_00001 H152 H 0 9.021 1.896 6.741 42 M_DTX_00001 H14O H 0 7.288 0.311 4.667 43 M_DTX_00001 HC8 H 0 5.637 2.000 5.500 44 M_DTX_00001 HC71 H 0 8.103 2.904 4.630 45 M_DTX_00001 HC72 H 0 7.183 1.926 3.852 46 M_DTX_00001 HC9 H 0 7.223 3.793 6.908 47 M_DTX_00001 HC11 H 0 5.207 5.704 7.723 48 M_DTX_00001 HC12 H 0 5.114 6.608 6.464 49 M_DTX_00001 H191 H 0 4.104 3.645 5.111 50 M_DTX_00001 H192 H 0 3.745 5.141 5.297 51 M_DTX_00001 H193 H 0 3.714 4.163 6.519 52 M_DTX_00001 HC5 H 0 5.797 5.675 4.315 53 M_DTX_00001 HC61 H 0 7.039 4.119 3.037 54 M_DTX_00001 HC62 H 0 5.657 3.586 3.482 55 M_DTX_00001 HC41 H 0 8.055 6.001 4.111 56 M_DTX_00001 HC42 H 0 8.331 5.052 5.297 57 M_DTX_00001 HC3 H 0 8.580 7.127 6.112 58 M_DTX_00001 HC21 H 0 6.961 7.290 7.741 59 M_DTX_00001 HC22 H 0 7.560 5.867 7.649 60 M_DTX_00001 H32O H 0 6.682 8.831 5.852 61 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DTX_00001 O23 C23 DOUB 1 M_DTX_00001 C23 C22 SING 2 M_DTX_00001 C23 O21 SING 3 M_DTX_00001 C22 C20 DOUB 4 M_DTX_00001 C22 H22 SING 5 M_DTX_00001 O21 C21 SING 6 M_DTX_00001 C21 C20 SING 7 M_DTX_00001 C21 H211 SING 8 M_DTX_00001 C21 H212 SING 9 M_DTX_00001 C20 C17 SING 10 M_DTX_00001 C17 C16 SING 11 M_DTX_00001 C17 C13 SING 12 M_DTX_00001 C17 H17 SING 13 M_DTX_00001 C16 C15 SING 14 M_DTX_00001 C16 H161 SING 15 M_DTX_00001 C16 H162 SING 16 M_DTX_00001 C13 C12 SING 17 M_DTX_00001 C13 C18 SING 18 M_DTX_00001 C13 C14 SING 19 M_DTX_00001 C12 C11 SING 20 M_DTX_00001 C12 H121 SING 21 M_DTX_00001 C12 H122 SING 22 M_DTX_00001 C11 C9 SING 23 M_DTX_00001 C11 H111 SING 24 M_DTX_00001 C11 H112 SING 25 M_DTX_00001 C18 H181 SING 26 M_DTX_00001 C18 H182 SING 27 M_DTX_00001 C18 H183 SING 28 M_DTX_00001 C14 C15 SING 29 M_DTX_00001 C14 O14 SING 30 M_DTX_00001 C14 C8 SING 31 M_DTX_00001 C15 H151 SING 32 M_DTX_00001 C15 H152 SING 33 M_DTX_00001 O14 H14O SING 34 M_DTX_00001 C8 C7 SING 35 M_DTX_00001 C8 C9 SING 36 M_DTX_00001 C8 HC8 SING 37 M_DTX_00001 C7 C6 SING 38 M_DTX_00001 C7 HC71 SING 39 M_DTX_00001 C7 HC72 SING 40 M_DTX_00001 C9 C10 SING 41 M_DTX_00001 C9 HC9 SING 42 M_DTX_00001 C10 C1 SING 43 M_DTX_00001 C10 C19 SING 44 M_DTX_00001 C10 C5 SING 45 M_DTX_00001 C1 C2 SING 46 M_DTX_00001 C1 HC11 SING 47 M_DTX_00001 C1 HC12 SING 48 M_DTX_00001 C19 H191 SING 49 M_DTX_00001 C19 H192 SING 50 M_DTX_00001 C19 H193 SING 51 M_DTX_00001 C5 C6 SING 52 M_DTX_00001 C5 C4 SING 53 M_DTX_00001 C5 HC5 SING 54 M_DTX_00001 C6 HC61 SING 55 M_DTX_00001 C6 HC62 SING 56 M_DTX_00001 C4 C3 SING 57 M_DTX_00001 C4 HC41 SING 58 M_DTX_00001 C4 HC42 SING 59 M_DTX_00001 C3 C2 SING 60 M_DTX_00001 C3 O32 SING 61 M_DTX_00001 C3 HC3 SING 62 M_DTX_00001 C2 HC21 SING 63 M_DTX_00001 C2 HC22 SING 64 M_DTX_00001 O32 H32O SING 65 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DTX_00001 SMILES 'CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O' M_DTX_00001 SMILES_CANONICAL ;C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O ; M_DTX_00001 InChI ;InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 ; M_DTX_00001 InChIKey XZTUSOXSLKTKJQ-CESUGQOBSA-N # _pdbx_chem_comp_model_audit.model_id M_DTX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DUC_00001 # _pdbx_chem_comp_model.id M_DUC_00001 _pdbx_chem_comp_model.comp_id DUC # _pdbx_chem_comp_model_reference.model_id M_DUC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DHURAC10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DUC_00001 experiment_temperature 295.0 M_DUC_00001 publication_doi 10.1107/S0567740870002789 M_DUC_00001 r_factor 7.3 M_DUC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DUC_00001 N3 N 0 2.275 -1.994 1.649 1 M_DUC_00001 C2 C 0 1.326 -1.215 0.987 2 M_DUC_00001 O2 O 0 0.942 -1.548 -0.122 3 M_DUC_00001 N1 N 0 0.896 -0.133 1.641 4 M_DUC_00001 C6 C 0 1.576 0.380 2.832 5 M_DUC_00001 C5 C 0 1.998 -0.760 3.725 6 M_DUC_00001 C4 C 0 2.651 -1.890 2.957 7 M_DUC_00001 O4 O 0 3.446 -2.667 3.421 8 M_DUC_00001 HN3 H 0 2.622 -2.641 1.182 9 M_DUC_00001 HN1 H 0 0.407 0.390 1.182 10 M_DUC_00001 H61 H 0 1.086 1.041 3.368 11 M_DUC_00001 H62 H 0 2.417 0.901 2.521 12 M_DUC_00001 H51 H 0 1.190 -1.128 4.176 13 M_DUC_00001 H52 H 0 2.733 -0.518 4.294 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DUC_00001 N3 C2 SING 1 M_DUC_00001 N3 C4 SING 2 M_DUC_00001 N3 HN3 SING 3 M_DUC_00001 C2 O2 DOUB 4 M_DUC_00001 C2 N1 SING 5 M_DUC_00001 N1 C6 SING 6 M_DUC_00001 N1 HN1 SING 7 M_DUC_00001 C6 C5 SING 8 M_DUC_00001 C6 H61 SING 9 M_DUC_00001 C6 H62 SING 10 M_DUC_00001 C5 C4 SING 11 M_DUC_00001 C5 H51 SING 12 M_DUC_00001 C5 H52 SING 13 M_DUC_00001 C4 O4 DOUB 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DUC_00001 SMILES 'C1CNC(=O)NC1=O' M_DUC_00001 SMILES_CANONICAL 'C1CNC(=O)NC1=O' M_DUC_00001 InChI 'InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)' M_DUC_00001 InChIKey OIVLITBTBDPEFK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DUC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DUR_00001 # _pdbx_chem_comp_model.id M_DUR_00001 _pdbx_chem_comp_model.comp_id DUR # _pdbx_chem_comp_model_reference.model_id M_DUR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DOURID # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DUR_00001 experiment_temperature 295.0 M_DUR_00001 publication_doi 10.1107/S0567740872005898 M_DUR_00001 r_factor 8.4 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DUR_00001 N1 N 0 0.597 -0.095 9.196 1 M_DUR_00001 C2 C 0 0.760 -1.212 8.394 2 M_DUR_00001 N3 N 0 0.714 -0.957 7.061 3 M_DUR_00001 C4 C 0 0.565 0.249 6.429 4 M_DUR_00001 C5 C 0 0.491 1.351 7.358 5 M_DUR_00001 C6 C 0 0.490 1.163 8.652 6 M_DUR_00001 O2 O 0 0.936 -2.307 8.860 7 M_DUR_00001 O4 O 0 0.504 0.315 5.204 8 M_DUR_00001 "C1'" C 0 0.544 -0.307 10.630 9 M_DUR_00001 "C2'" C 0 1.923 -0.241 11.310 10 M_DUR_00001 "C3'" C 0 1.545 0.211 12.713 11 M_DUR_00001 "C4'" C 0 0.426 1.179 12.439 12 M_DUR_00001 "O3'" O 0 1.068 -0.919 13.421 13 M_DUR_00001 "O4'" O 0 -0.201 0.746 11.225 14 M_DUR_00001 "C5'" C 0 0.898 2.610 12.211 15 M_DUR_00001 "O5'" O 0 1.385 3.115 13.443 16 M_DUR_00001 HN3 H 0 0.801 -1.754 6.463 17 M_DUR_00001 H5 H 0 0.435 2.359 6.973 18 M_DUR_00001 H6 H 0 0.403 2.016 9.308 19 M_DUR_00001 "H1'" H 0 0.083 -1.281 10.852 20 M_DUR_00001 "H2'1" H 0 2.581 0.489 10.816 21 M_DUR_00001 "H2'2" H 0 2.413 -1.226 11.324 22 M_DUR_00001 "H3'" H 0 2.391 0.705 13.214 23 M_DUR_00001 "H4'" H 0 -0.291 1.160 13.273 24 M_DUR_00001 "HO3'" H 0 0.824 -0.661 14.302 25 M_DUR_00001 "H5'1" H 0 0.059 3.229 11.861 26 M_DUR_00001 "H5'2" H 0 1.702 2.623 11.460 27 M_DUR_00001 "HO5'" H 0 1.686 4.008 13.324 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DUR_00001 N1 C2 SING 1 M_DUR_00001 N1 C6 SING 2 M_DUR_00001 N1 "C1'" SING 3 M_DUR_00001 C2 N3 SING 4 M_DUR_00001 C2 O2 DOUB 5 M_DUR_00001 N3 C4 SING 6 M_DUR_00001 N3 HN3 SING 7 M_DUR_00001 C4 C5 SING 8 M_DUR_00001 C4 O4 DOUB 9 M_DUR_00001 C5 C6 DOUB 10 M_DUR_00001 C5 H5 SING 11 M_DUR_00001 C6 H6 SING 12 M_DUR_00001 "C1'" "C2'" SING 13 M_DUR_00001 "C1'" "O4'" SING 14 M_DUR_00001 "C1'" "H1'" SING 15 M_DUR_00001 "C2'" "C3'" SING 16 M_DUR_00001 "C2'" "H2'1" SING 17 M_DUR_00001 "C2'" "H2'2" SING 18 M_DUR_00001 "C3'" "C4'" SING 19 M_DUR_00001 "C3'" "O3'" SING 20 M_DUR_00001 "C3'" "H3'" SING 21 M_DUR_00001 "C4'" "O4'" SING 22 M_DUR_00001 "C4'" "C5'" SING 23 M_DUR_00001 "C4'" "H4'" SING 24 M_DUR_00001 "O3'" "HO3'" SING 25 M_DUR_00001 "C5'" "O5'" SING 26 M_DUR_00001 "C5'" "H5'1" SING 27 M_DUR_00001 "C5'" "H5'2" SING 28 M_DUR_00001 "O5'" "HO5'" SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DUR_00001 SMILES 'c1cn(c(=O)[nH]c1=O)C2CC(C(O2)CO)O' M_DUR_00001 SMILES_CANONICAL 'c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O' M_DUR_00001 InChI ;InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 ; M_DUR_00001 InChIKey MXHRCPNRJAMMIM-SHYZEUOFSA-N # _pdbx_chem_comp_model_audit.model_id M_DUR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DX2_00001 # _pdbx_chem_comp_model.id M_DX2_00001 _pdbx_chem_comp_model.comp_id DX2 # _pdbx_chem_comp_model_reference.model_id M_DX2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEWZOJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DX2_00001 experiment_temperature 295.0 M_DX2_00001 publication_doi None M_DX2_00001 r_factor 5.0 M_DX2_00001 all_atoms_have_sites Y M_DX2_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DX2_00001 C4 C 0 15.069 9.915 6.025 1 M_DX2_00001 C6 C 0 12.425 7.623 5.063 2 M_DX2_00001 C7 C 0 13.222 6.467 4.749 3 M_DX2_00001 N1 N 0 16.532 7.685 5.270 4 M_DX2_00001 N2 N 0 18.381 8.860 5.888 5 M_DX2_00001 N3 N 0 16.366 9.968 6.133 6 M_DX2_00001 CAG C 0 10.227 8.164 5.957 7 M_DX2_00001 CAE C 0 8.788 8.187 5.868 8 M_DX2_00001 CAD C 0 8.210 7.738 4.730 9 M_DX2_00001 CAF C 0 8.944 7.262 3.709 10 M_DX2_00001 CAH C 0 10.325 7.214 3.817 11 M_DX2_00001 CAN C 0 10.974 7.671 4.965 12 M_DX2_00001 N5 N 0 13.025 8.759 5.466 13 M_DX2_00001 C4A C 0 14.381 8.748 5.554 14 M_DX2_00001 N4 N 0 14.371 11.034 6.378 15 M_DX2_00001 C2 C 0 17.042 8.824 5.760 16 M_DX2_00001 C8A C 0 15.130 7.679 5.191 17 M_DX2_00001 N8 N 0 14.583 6.526 4.799 18 M_DX2_00001 NAB N 0 12.691 5.334 4.445 19 M_DX2_00001 HN2 H 0 18.727 9.627 6.353 20 M_DX2_00001 HN2A H 0 18.752 8.094 5.835 21 M_DX2_00001 HAG H 0 10.651 8.463 6.770 22 M_DX2_00001 HAE H 0 8.261 8.584 6.558 23 M_DX2_00001 HAD H 0 7.261 7.755 4.672 24 M_DX2_00001 HAF H 0 8.503 6.977 2.931 25 M_DX2_00001 HAH H 0 10.842 6.853 3.092 26 M_DX2_00001 HN4 H 0 14.825 11.916 6.832 27 M_DX2_00001 HN4A H 0 13.274 11.057 6.225 28 M_DX2_00001 HNAB H 0 13.239 4.409 4.438 29 M_DX2_00001 HNAA H 0 11.888 5.103 4.412 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DX2_00001 C4 N3 DOUB 1 M_DX2_00001 C4 C4A SING 2 M_DX2_00001 C4 N4 SING 3 M_DX2_00001 C6 C7 DOUB 4 M_DX2_00001 C6 CAN SING 5 M_DX2_00001 C6 N5 SING 6 M_DX2_00001 C7 N8 SING 7 M_DX2_00001 C7 NAB SING 8 M_DX2_00001 N1 C2 DOUB 9 M_DX2_00001 N1 C8A SING 10 M_DX2_00001 N2 C2 SING 11 M_DX2_00001 N3 C2 SING 12 M_DX2_00001 CAG CAE DOUB 13 M_DX2_00001 CAG CAN SING 14 M_DX2_00001 CAE CAD SING 15 M_DX2_00001 CAD CAF DOUB 16 M_DX2_00001 CAF CAH SING 17 M_DX2_00001 CAH CAN DOUB 18 M_DX2_00001 N5 C4A DOUB 19 M_DX2_00001 C4A C8A SING 20 M_DX2_00001 C8A N8 DOUB 21 M_DX2_00001 N2 HN2 SING 22 M_DX2_00001 N2 HN2A SING 23 M_DX2_00001 CAG HAG SING 24 M_DX2_00001 CAE HAE SING 25 M_DX2_00001 CAD HAD SING 26 M_DX2_00001 CAF HAF SING 27 M_DX2_00001 CAH HAH SING 28 M_DX2_00001 N4 HN4 SING 29 M_DX2_00001 N4 HN4A SING 30 M_DX2_00001 NAB HNAB SING 31 M_DX2_00001 NAB HNAA SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DX2_00001 SMILES 'c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N' M_DX2_00001 SMILES_CANONICAL 'c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)N)N)N' M_DX2_00001 InChI ;InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) ; M_DX2_00001 InChIKey FNYLWPVRPXGIIP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DX2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DXC_00001 # _pdbx_chem_comp_model.id M_DXC_00001 _pdbx_chem_comp_model.comp_id DXC # _pdbx_chem_comp_model_reference.model_id M_DXC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SORXED # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DXC_00001 experiment_temperature 295.0 M_DXC_00001 publication_doi 10.1002/chir.20561 M_DXC_00001 r_factor 3.98 M_DXC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DXC_00001 C1 C 0 5.446 10.460 10.302 1 M_DXC_00001 C2 C 0 4.313 9.813 11.079 2 M_DXC_00001 C3 C 0 4.765 9.275 12.448 3 M_DXC_00001 C4 C 0 5.977 8.307 12.332 4 M_DXC_00001 C5 C 0 7.068 9.010 11.509 5 M_DXC_00001 C6 C 0 6.607 9.495 10.138 6 M_DXC_00001 C7 C 0 3.596 8.627 13.202 7 M_DXC_00001 C8 C 0 3.182 7.293 12.626 8 M_DXC_00001 C9 C 0 4.365 6.323 12.481 9 M_DXC_00001 C10 C 0 5.491 6.981 11.667 10 M_DXC_00001 C11 C 0 3.925 5.027 11.797 11 M_DXC_00001 C12 C 0 5.058 4.007 11.564 12 M_DXC_00001 C13 C 0 6.124 4.688 10.693 13 M_DXC_00001 C14 C 0 6.615 5.990 11.342 14 M_DXC_00001 C15 C 0 2.819 4.212 12.452 15 M_DXC_00001 C16 C 0 2.920 2.848 11.740 16 M_DXC_00001 C17 C 0 4.248 2.832 10.933 17 M_DXC_00001 C18 C 0 6.564 8.037 13.733 18 M_DXC_00001 C19 C 0 4.868 1.428 10.903 19 M_DXC_00001 O1 O 0 5.590 4.992 9.387 20 M_DXC_00001 O2 O 0 5.043 10.844 8.985 21 M_DXC_00001 C20 C 0 5.722 3.538 12.874 22 M_DXC_00001 C21 C 0 3.870 0.368 10.387 23 M_DXC_00001 C22 C 0 3.406 0.558 8.943 24 M_DXC_00001 C23 C 0 2.429 -0.529 8.541 25 M_DXC_00001 O3 O 0 2.574 -1.698 8.766 26 M_DXC_00001 O4 O 0 1.372 -0.090 7.946 27 M_DXC_00001 C24 C 0 6.180 1.345 10.130 28 M_DXC_00001 H1 H 0 5.715 11.266 10.829 29 M_DXC_00001 H22 H 0 3.595 10.495 11.224 30 M_DXC_00001 H21 H 0 3.948 9.054 10.541 31 M_DXC_00001 H3 H 0 5.078 10.061 12.981 32 M_DXC_00001 H52 H 0 7.392 9.801 12.029 33 M_DXC_00001 H51 H 0 7.822 8.367 11.376 34 M_DXC_00001 H62 H 0 6.314 8.712 9.589 35 M_DXC_00001 H61 H 0 7.363 9.961 9.678 36 M_DXC_00001 H72 H 0 3.869 8.492 14.155 37 M_DXC_00001 H71 H 0 2.811 9.247 13.165 38 M_DXC_00001 H82 H 0 2.779 7.443 11.723 39 M_DXC_00001 H81 H 0 2.501 6.880 13.231 40 M_DXC_00001 H9 H 0 4.703 6.103 13.396 41 M_DXC_00001 H10 H 0 5.119 7.249 10.778 42 M_DXC_00001 H11 H 0 3.580 5.434 10.951 43 M_DXC_00001 H13 H 0 6.892 4.054 10.606 44 M_DXC_00001 H142 H 0 7.254 6.433 10.715 45 M_DXC_00001 H141 H 0 7.088 5.760 12.193 46 M_DXC_00001 H152 H 0 1.925 4.633 12.297 47 M_DXC_00001 H151 H 0 2.977 4.117 13.434 48 M_DXC_00001 H162 H 0 2.144 2.728 11.121 49 M_DXC_00001 H161 H 0 2.923 2.111 12.416 50 M_DXC_00001 H17 H 0 4.172 2.997 9.949 51 M_DXC_00001 H183 H 0 5.879 7.578 14.298 52 M_DXC_00001 H182 H 0 6.823 8.904 14.160 53 M_DXC_00001 H181 H 0 7.372 7.453 13.649 54 M_DXC_00001 H19 H 0 5.089 1.228 11.857 55 M_DXC_00001 H1O1 H 0 6.021 4.699 8.860 56 M_DXC_00001 H2 H 0 4.435 11.271 9.058 57 M_DXC_00001 H203 H 0 5.038 3.092 13.452 58 M_DXC_00001 H202 H 0 6.102 4.327 13.356 59 M_DXC_00001 H201 H 0 6.454 2.891 12.664 60 M_DXC_00001 H212 H 0 3.063 0.390 10.976 61 M_DXC_00001 H211 H 0 4.309 -0.529 10.455 62 M_DXC_00001 H222 H 0 4.200 0.525 8.336 63 M_DXC_00001 H221 H 0 2.958 1.448 8.858 64 M_DXC_00001 HO4 H 0 0.842 -0.716 7.703 65 M_DXC_00001 H243 H 0 6.026 1.619 9.181 66 M_DXC_00001 H242 H 0 6.853 1.954 10.548 67 M_DXC_00001 H241 H 0 6.522 0.405 10.154 68 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DXC_00001 C1 C2 SING 1 M_DXC_00001 C1 C6 SING 2 M_DXC_00001 C1 O2 SING 3 M_DXC_00001 C1 H1 SING 4 M_DXC_00001 C2 C3 SING 5 M_DXC_00001 C2 H22 SING 6 M_DXC_00001 C2 H21 SING 7 M_DXC_00001 C3 C4 SING 8 M_DXC_00001 C3 C7 SING 9 M_DXC_00001 C3 H3 SING 10 M_DXC_00001 C4 C5 SING 11 M_DXC_00001 C4 C10 SING 12 M_DXC_00001 C4 C18 SING 13 M_DXC_00001 C5 C6 SING 14 M_DXC_00001 C5 H52 SING 15 M_DXC_00001 C5 H51 SING 16 M_DXC_00001 C6 H62 SING 17 M_DXC_00001 C6 H61 SING 18 M_DXC_00001 C7 C8 SING 19 M_DXC_00001 C7 H72 SING 20 M_DXC_00001 C7 H71 SING 21 M_DXC_00001 C8 C9 SING 22 M_DXC_00001 C8 H82 SING 23 M_DXC_00001 C8 H81 SING 24 M_DXC_00001 C9 C10 SING 25 M_DXC_00001 C9 C11 SING 26 M_DXC_00001 C9 H9 SING 27 M_DXC_00001 C10 C14 SING 28 M_DXC_00001 C10 H10 SING 29 M_DXC_00001 C11 C12 SING 30 M_DXC_00001 C11 C15 SING 31 M_DXC_00001 C11 H11 SING 32 M_DXC_00001 C12 C13 SING 33 M_DXC_00001 C12 C17 SING 34 M_DXC_00001 C12 C20 SING 35 M_DXC_00001 C13 C14 SING 36 M_DXC_00001 C13 O1 SING 37 M_DXC_00001 C13 H13 SING 38 M_DXC_00001 C14 H142 SING 39 M_DXC_00001 C14 H141 SING 40 M_DXC_00001 C15 C16 SING 41 M_DXC_00001 C15 H152 SING 42 M_DXC_00001 C15 H151 SING 43 M_DXC_00001 C16 C17 SING 44 M_DXC_00001 C16 H162 SING 45 M_DXC_00001 C16 H161 SING 46 M_DXC_00001 C17 C19 SING 47 M_DXC_00001 C17 H17 SING 48 M_DXC_00001 C18 H183 SING 49 M_DXC_00001 C18 H182 SING 50 M_DXC_00001 C18 H181 SING 51 M_DXC_00001 C19 C21 SING 52 M_DXC_00001 C19 C24 SING 53 M_DXC_00001 C19 H19 SING 54 M_DXC_00001 O1 H1O1 SING 55 M_DXC_00001 O2 H2 SING 56 M_DXC_00001 C20 H203 SING 57 M_DXC_00001 C20 H202 SING 58 M_DXC_00001 C20 H201 SING 59 M_DXC_00001 C21 C22 SING 60 M_DXC_00001 C21 H212 SING 61 M_DXC_00001 C21 H211 SING 62 M_DXC_00001 C22 C23 SING 63 M_DXC_00001 C22 H222 SING 64 M_DXC_00001 C22 H221 SING 65 M_DXC_00001 C23 O3 DOUB 66 M_DXC_00001 C23 O4 SING 67 M_DXC_00001 O4 HO4 SING 68 M_DXC_00001 C24 H243 SING 69 M_DXC_00001 C24 H242 SING 70 M_DXC_00001 C24 H241 SING 71 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DXC_00001 SMILES 'CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C' M_DXC_00001 SMILES_CANONICAL ;C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C ; M_DXC_00001 InChI ;InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 ; M_DXC_00001 InChIKey KXGVEGMKQFWNSR-LLQZFEROSA-N # _pdbx_chem_comp_model_audit.model_id M_DXC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DXE_00001 # _pdbx_chem_comp_model.id M_DXE_00001 _pdbx_chem_comp_model.comp_id DXE # _pdbx_chem_comp_model_reference.model_id M_DXE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NOJTIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DXE_00001 experiment_temperature 143.0 M_DXE_00001 publication_doi 10.1002/ejic.200800712 M_DXE_00001 r_factor 1.49 M_DXE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DXE_00001 C4 C 0 5.250 -0.851 7.038 1 M_DXE_00001 O2 O 0 6.063 0.099 7.722 2 M_DXE_00001 C3 C 0 5.757 0.123 9.114 3 M_DXE_00001 C2 C 0 6.531 1.207 9.778 4 M_DXE_00001 O1 O 0 7.910 0.860 9.802 5 M_DXE_00001 C1 C 0 8.668 1.805 10.550 6 M_DXE_00001 H41 H 0 4.306 -0.612 7.147 7 M_DXE_00001 H42 H 0 5.480 -0.851 6.086 8 M_DXE_00001 H43 H 0 5.406 -1.743 7.412 9 M_DXE_00001 H31 H 0 5.986 -0.749 9.522 10 M_DXE_00001 H32 H 0 4.787 0.279 9.240 11 M_DXE_00001 H21 H 0 6.408 2.056 9.285 12 M_DXE_00001 H22 H 0 6.202 1.335 10.702 13 M_DXE_00001 H11 H 0 8.595 2.687 10.132 14 M_DXE_00001 H12 H 0 9.608 1.529 10.568 15 M_DXE_00001 H13 H 0 8.324 1.848 11.466 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DXE_00001 C4 O2 SING 1 M_DXE_00001 C4 H41 SING 2 M_DXE_00001 C4 H42 SING 3 M_DXE_00001 C4 H43 SING 4 M_DXE_00001 O2 C3 SING 5 M_DXE_00001 C3 C2 SING 6 M_DXE_00001 C3 H31 SING 7 M_DXE_00001 C3 H32 SING 8 M_DXE_00001 C2 O1 SING 9 M_DXE_00001 C2 H21 SING 10 M_DXE_00001 C2 H22 SING 11 M_DXE_00001 O1 C1 SING 12 M_DXE_00001 C1 H11 SING 13 M_DXE_00001 C1 H12 SING 14 M_DXE_00001 C1 H13 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DXE_00001 SMILES COCCOC M_DXE_00001 SMILES_CANONICAL COCCOC M_DXE_00001 InChI InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3 M_DXE_00001 InChIKey XTHFKEDIFFGKHM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DXE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DXL_00001 # _pdbx_chem_comp_model.id M_DXL_00001 _pdbx_chem_comp_model.comp_id DXL # _pdbx_chem_comp_model_reference.model_id M_DXL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VONYUS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DXL_00001 experiment_temperature 295.0 M_DXL_00001 publication_doi None M_DXL_00001 r_factor 2.3 M_DXL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DXL_00001 OAA O 0 -0.429 3.267 1.215 1 M_DXL_00001 OAB O 0 2.562 1.736 2.358 2 M_DXL_00001 OAC O 0 2.562 1.736 5.257 3 M_DXL_00001 OAD O 0 -0.429 3.267 6.400 4 M_DXL_00001 OAE O 0 1.702 3.601 0.634 5 M_DXL_00001 CAF C 0 0.844 3.085 1.352 6 M_DXL_00001 CAG C 0 1.248 2.200 2.517 7 M_DXL_00001 CAH C 0 1.035 3.017 3.807 8 M_DXL_00001 CAI C 0 1.248 2.200 5.097 9 M_DXL_00001 CAJ C 0 0.844 3.085 6.263 10 M_DXL_00001 OAK O 0 1.702 3.601 6.981 11 M_DXL_00001 OAL O 0 1.929 4.119 3.807 12 M_DXL_00001 HOAA H 0 -0.666 3.981 0.487 13 M_DXL_00001 HOAB H 0 3.011 2.346 2.026 14 M_DXL_00001 HOAC H 0 3.011 2.346 5.589 15 M_DXL_00001 HOAD H 0 -0.666 3.981 7.128 16 M_DXL_00001 HAG H 0 0.656 1.454 2.543 17 M_DXL_00001 HAH H 0 0.100 3.334 3.807 18 M_DXL_00001 HAI H 0 0.656 1.454 5.072 19 M_DXL_00001 HOAL H 0 1.413 4.800 3.807 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DXL_00001 CAF OAA SING 1 M_DXL_00001 OAA HOAA SING 2 M_DXL_00001 CAG OAB SING 3 M_DXL_00001 OAB HOAB SING 4 M_DXL_00001 CAI OAC SING 5 M_DXL_00001 OAC HOAC SING 6 M_DXL_00001 OAD CAJ SING 7 M_DXL_00001 OAD HOAD SING 8 M_DXL_00001 OAE CAF DOUB 9 M_DXL_00001 CAF CAG SING 10 M_DXL_00001 CAH CAG SING 11 M_DXL_00001 CAG HAG SING 12 M_DXL_00001 CAI CAH SING 13 M_DXL_00001 CAH OAL SING 14 M_DXL_00001 CAH HAH SING 15 M_DXL_00001 CAJ CAI SING 16 M_DXL_00001 CAI HAI SING 17 M_DXL_00001 OAK CAJ DOUB 18 M_DXL_00001 OAL HOAL SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DXL_00001 SMILES 'C(C(C(=O)O)O)(C(C(=O)O)O)O' M_DXL_00001 SMILES_CANONICAL '[C@@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O' M_DXL_00001 InChI ;InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t1-,2-,3+ ; M_DXL_00001 InChIKey NPTTZSYLTYJCPR-FFEAPLRNSA-N # _pdbx_chem_comp_model_audit.model_id M_DXL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DXX_00001 # _pdbx_chem_comp_model.id M_DXX_00001 _pdbx_chem_comp_model.comp_id DXX # _pdbx_chem_comp_model_reference.model_id M_DXX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEMALA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DXX_00001 experiment_temperature 173.0 M_DXX_00001 publication_doi 10.1007/s10870-010-9878-4 M_DXX_00001 r_factor 6.65 M_DXX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DXX_00001 C1 C 0 3.422 1.129 1.293 1 M_DXX_00001 O1 O 0 4.014 -0.016 1.048 2 M_DXX_00001 OXT O 0 2.381 1.486 0.765 3 M_DXX_00001 CA C 0 4.195 1.988 2.272 4 M_DXX_00001 CB C 0 3.419 3.234 2.710 5 M_DXX_00001 C C 0 4.594 1.178 3.488 6 M_DXX_00001 O O 0 3.815 0.386 4.013 7 M_DXX_00001 O2 O 0 5.776 1.435 3.938 8 M_DXX_00001 H1 H 0 3.557 -0.555 0.353 9 M_DXX_00001 HA H 0 5.043 2.197 1.825 10 M_DXX_00001 HB1 H 0 3.155 3.749 1.919 11 M_DXX_00001 HB2 H 0 2.618 2.962 3.204 12 M_DXX_00001 HB3 H 0 3.986 3.787 3.286 13 M_DXX_00001 HO2 H 0 6.019 0.871 4.739 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DXX_00001 C1 O1 SING 1 M_DXX_00001 C1 OXT DOUB 2 M_DXX_00001 C1 CA SING 3 M_DXX_00001 O1 H1 SING 4 M_DXX_00001 CA CB SING 5 M_DXX_00001 CA C SING 6 M_DXX_00001 CA HA SING 7 M_DXX_00001 CB HB1 SING 8 M_DXX_00001 CB HB2 SING 9 M_DXX_00001 CB HB3 SING 10 M_DXX_00001 C O DOUB 11 M_DXX_00001 C O2 SING 12 M_DXX_00001 O2 HO2 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DXX_00001 SMILES 'CC(C(=O)O)C(=O)O' M_DXX_00001 SMILES_CANONICAL 'CC(C(=O)O)C(=O)O' M_DXX_00001 InChI 'InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)' M_DXX_00001 InChIKey ZIYVHBGGAOATLY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DXX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_DZP_00001 # _pdbx_chem_comp_model.id M_DZP_00001 _pdbx_chem_comp_model.comp_id DZP # _pdbx_chem_comp_model_reference.model_id M_DZP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIZPAM11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DZP_00001 experiment_temperature 200.0 M_DZP_00001 publication_doi 10.1524/ncrs.2013.0111 M_DZP_00001 r_factor 3.14 M_DZP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DZP_00001 C1 C 0 1.219 10.347 -1.064 1 M_DZP_00001 C2 C 0 2.460 10.616 -0.510 2 M_DZP_00001 C3 C 0 2.806 10.042 0.700 3 M_DZP_00001 C4 C 0 1.925 9.187 1.358 4 M_DZP_00001 C5 C 0 -0.299 7.971 1.437 5 M_DZP_00001 C6 C 0 -0.519 6.553 3.521 6 M_DZP_00001 C7 C 0 -0.018 5.539 4.343 7 M_DZP_00001 C8 C 0 1.163 4.887 4.041 8 M_DZP_00001 C9 C 0 1.856 5.254 2.898 9 M_DZP_00001 C11 C 0 0.332 9.500 -0.416 10 M_DZP_00001 C12 C 0 0.679 8.899 0.796 11 M_DZP_00001 C13 C 0 0.194 6.922 2.366 12 M_DZP_00001 C14 C 0 1.390 6.254 2.074 13 M_DZP_00001 N15 N 0 -1.532 8.103 1.102 14 M_DZP_00001 C17 C 0 -2.488 7.120 1.602 15 M_DZP_00001 C18 C 0 -2.786 7.372 3.063 16 M_DZP_00001 C20 C 0 -1.975 7.442 5.334 17 M_DZP_00001 N2 N 0 -1.720 7.205 3.910 18 M_DZP_00001 O1 O 0 -3.876 7.730 3.468 19 M_DZP_00001 CL CL 0 3.306 4.407 2.463 20 M_DZP_00001 H1 H 0 0.975 10.743 -1.891 21 M_DZP_00001 H2 H 0 3.069 11.192 -0.958 22 M_DZP_00001 H3 H 0 3.653 10.234 1.086 23 M_DZP_00001 H4 H 0 2.171 8.799 2.190 24 M_DZP_00001 H7 H 0 -0.498 5.294 5.125 25 M_DZP_00001 H8 H 0 1.495 4.200 4.606 26 M_DZP_00001 H11 H 0 -0.519 9.327 -0.801 27 M_DZP_00001 H14 H 0 1.885 6.495 1.299 28 M_DZP_00001 H171 H 0 -2.115 6.209 1.492 29 M_DZP_00001 H172 H 0 -3.326 7.174 1.078 30 M_DZP_00001 H201 H 0 -2.457 8.288 5.443 31 M_DZP_00001 H202 H 0 -1.123 7.487 5.816 32 M_DZP_00001 H203 H 0 -2.516 6.709 5.696 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DZP_00001 C1 C2 DOUB 1 M_DZP_00001 C1 C11 SING 2 M_DZP_00001 C1 H1 SING 3 M_DZP_00001 C2 C3 SING 4 M_DZP_00001 C2 H2 SING 5 M_DZP_00001 C3 C4 DOUB 6 M_DZP_00001 C3 H3 SING 7 M_DZP_00001 C4 C12 SING 8 M_DZP_00001 C4 H4 SING 9 M_DZP_00001 C5 C12 SING 10 M_DZP_00001 C5 C13 SING 11 M_DZP_00001 C5 N15 DOUB 12 M_DZP_00001 C6 C7 DOUB 13 M_DZP_00001 C6 C13 SING 14 M_DZP_00001 C6 N2 SING 15 M_DZP_00001 C7 C8 SING 16 M_DZP_00001 C7 H7 SING 17 M_DZP_00001 C8 C9 DOUB 18 M_DZP_00001 C8 H8 SING 19 M_DZP_00001 C9 C14 SING 20 M_DZP_00001 C9 CL SING 21 M_DZP_00001 C11 C12 DOUB 22 M_DZP_00001 C11 H11 SING 23 M_DZP_00001 C13 C14 DOUB 24 M_DZP_00001 C14 H14 SING 25 M_DZP_00001 N15 C17 SING 26 M_DZP_00001 C17 C18 SING 27 M_DZP_00001 C17 H171 SING 28 M_DZP_00001 C17 H172 SING 29 M_DZP_00001 C18 N2 SING 30 M_DZP_00001 C18 O1 DOUB 31 M_DZP_00001 C20 N2 SING 32 M_DZP_00001 C20 H201 SING 33 M_DZP_00001 C20 H202 SING 34 M_DZP_00001 C20 H203 SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DZP_00001 SMILES 'CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl' M_DZP_00001 SMILES_CANONICAL 'CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl' M_DZP_00001 InChI ;InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 ; M_DZP_00001 InChIKey AAOVKJBEBIDNHE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_DZP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_E20_00001 # _pdbx_chem_comp_model.id M_E20_00001 _pdbx_chem_comp_model.comp_id E20 # _pdbx_chem_comp_model_reference.model_id M_E20_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SUBTIS03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_E20_00001 experiment_temperature 296.0 M_E20_00001 publication_doi 10.1021/cg401405g M_E20_00001 r_factor 4.0 M_E20_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_E20_00001 C1 C 0 -2.194 10.447 7.981 1 M_E20_00001 C2 C 0 -1.255 11.415 7.556 2 M_E20_00001 C3 C 0 -1.218 11.856 6.253 3 M_E20_00001 C4 C 0 -2.133 11.312 5.357 4 M_E20_00001 C5 C 0 -3.029 10.359 5.763 5 M_E20_00001 C6 C 0 -3.070 9.922 7.079 6 M_E20_00001 C7 C 0 -3.839 9.906 4.631 7 M_E20_00001 C8 C 0 -3.350 10.642 3.378 8 M_E20_00001 C9 C 0 -2.316 11.666 3.904 9 M_E20_00001 C10 C 0 -2.738 9.634 2.430 10 M_E20_00001 C11 C 0 -2.298 10.151 1.055 11 M_E20_00001 C12 C 0 -1.427 9.127 0.372 12 M_E20_00001 C13 C 0 -1.046 9.538 -1.026 13 M_E20_00001 N14 N 0 -2.223 9.770 -1.833 14 M_E20_00001 C15 C 0 -3.013 10.840 -1.263 15 M_E20_00001 C16 C 0 -3.460 10.488 0.147 16 M_E20_00001 C17 C 0 -1.879 10.026 -3.228 17 M_E20_00001 C18 C 0 -3.046 9.851 -4.146 18 M_E20_00001 C19 C 0 -3.839 8.748 -4.034 19 M_E20_00001 C20 C 0 -4.895 8.549 -4.906 20 M_E20_00001 C21 C 0 -5.146 9.450 -5.890 21 M_E20_00001 C22 C 0 -4.356 10.541 -6.012 22 M_E20_00001 C23 C 0 -3.320 10.749 -5.138 23 M_E20_00001 O24 O 0 -4.734 9.087 4.646 24 M_E20_00001 O25 O 0 -2.111 10.123 9.307 25 M_E20_00001 C26 C 0 -3.149 9.296 9.843 26 M_E20_00001 O27 O 0 -0.409 11.846 8.536 27 M_E20_00001 C28 C 0 0.686 12.705 8.165 28 M_E20_00001 H3 H 0 -0.602 12.497 5.982 29 M_E20_00001 H6 H 0 -3.688 9.278 7.344 30 M_E20_00001 H8 H 0 -4.097 11.106 2.942 31 M_E20_00001 H91 H 0 -1.478 11.588 3.420 32 M_E20_00001 H92 H 0 -2.649 12.573 3.808 33 M_E20_00001 H101 H 0 -1.965 9.243 2.867 34 M_E20_00001 H102 H 0 -3.383 8.922 2.292 35 M_E20_00001 H11 H 0 -1.768 10.964 1.189 36 M_E20_00001 H121 H 0 -0.621 8.995 0.895 37 M_E20_00001 H122 H 0 -1.900 8.281 0.338 38 M_E20_00001 H131 H 0 -0.508 8.840 -1.434 39 M_E20_00001 H132 H 0 -0.513 10.347 -0.992 40 M_E20_00001 H151 H 0 -3.792 11.000 -1.818 41 M_E20_00001 H152 H 0 -2.487 11.655 -1.243 42 M_E20_00001 H161 H 0 -4.063 9.729 0.108 43 M_E20_00001 H162 H 0 -3.949 11.238 0.521 44 M_E20_00001 H171 H 0 -1.170 9.421 -3.496 45 M_E20_00001 H172 H 0 -1.543 10.933 -3.312 46 M_E20_00001 H19 H 0 -3.668 8.124 -3.366 47 M_E20_00001 H20 H 0 -5.434 7.797 -4.818 48 M_E20_00001 H21 H 0 -5.856 9.319 -6.478 49 M_E20_00001 H22 H 0 -4.516 11.154 -6.693 50 M_E20_00001 H23 H 0 -2.796 11.513 -5.220 51 M_E20_00001 H261 H 0 -3.168 8.460 9.373 52 M_E20_00001 H262 H 0 -3.996 9.738 9.743 53 M_E20_00001 H263 H 0 -2.981 9.134 10.774 54 M_E20_00001 H281 H 0 1.197 12.929 8.946 55 M_E20_00001 H282 H 0 1.249 12.252 7.534 56 M_E20_00001 H283 H 0 0.341 13.508 7.767 57 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_E20_00001 C1 C2 DOUB 1 M_E20_00001 C1 C6 SING 2 M_E20_00001 C1 O25 SING 3 M_E20_00001 C2 C3 SING 4 M_E20_00001 C2 O27 SING 5 M_E20_00001 C3 C4 DOUB 6 M_E20_00001 C3 H3 SING 7 M_E20_00001 C4 C5 SING 8 M_E20_00001 C4 C9 SING 9 M_E20_00001 C5 C6 DOUB 10 M_E20_00001 C5 C7 SING 11 M_E20_00001 C6 H6 SING 12 M_E20_00001 C7 C8 SING 13 M_E20_00001 C7 O24 DOUB 14 M_E20_00001 C8 C9 SING 15 M_E20_00001 C8 C10 SING 16 M_E20_00001 C8 H8 SING 17 M_E20_00001 C9 H91 SING 18 M_E20_00001 C9 H92 SING 19 M_E20_00001 C10 C11 SING 20 M_E20_00001 C10 H101 SING 21 M_E20_00001 C10 H102 SING 22 M_E20_00001 C11 C12 SING 23 M_E20_00001 C11 C16 SING 24 M_E20_00001 C11 H11 SING 25 M_E20_00001 C12 C13 SING 26 M_E20_00001 C12 H121 SING 27 M_E20_00001 C12 H122 SING 28 M_E20_00001 C13 N14 SING 29 M_E20_00001 C13 H131 SING 30 M_E20_00001 C13 H132 SING 31 M_E20_00001 N14 C15 SING 32 M_E20_00001 N14 C17 SING 33 M_E20_00001 C15 C16 SING 34 M_E20_00001 C15 H151 SING 35 M_E20_00001 C15 H152 SING 36 M_E20_00001 C16 H161 SING 37 M_E20_00001 C16 H162 SING 38 M_E20_00001 C17 C18 SING 39 M_E20_00001 C17 H171 SING 40 M_E20_00001 C17 H172 SING 41 M_E20_00001 C18 C19 DOUB 42 M_E20_00001 C18 C23 SING 43 M_E20_00001 C19 C20 SING 44 M_E20_00001 C19 H19 SING 45 M_E20_00001 C20 C21 DOUB 46 M_E20_00001 C20 H20 SING 47 M_E20_00001 C21 C22 SING 48 M_E20_00001 C21 H21 SING 49 M_E20_00001 C22 C23 DOUB 50 M_E20_00001 C22 H22 SING 51 M_E20_00001 C23 H23 SING 52 M_E20_00001 O25 C26 SING 53 M_E20_00001 C26 H261 SING 54 M_E20_00001 C26 H262 SING 55 M_E20_00001 C26 H263 SING 56 M_E20_00001 O27 C28 SING 57 M_E20_00001 C28 H281 SING 58 M_E20_00001 C28 H282 SING 59 M_E20_00001 C28 H283 SING 60 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_E20_00001 SMILES 'COc1cc2c(cc1OC)C(=O)C(C2)CC3CCN(CC3)Cc4ccccc4' M_E20_00001 SMILES_CANONICAL 'COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3CCN(CC3)Cc4ccccc4' M_E20_00001 InChI ;InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1 ; M_E20_00001 InChIKey ADEBPBSSDYVVLD-HXUWFJFHSA-N # _pdbx_chem_comp_model_audit.model_id M_E20_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_E30_00001 # _pdbx_chem_comp_model.id M_E30_00001 _pdbx_chem_comp_model.comp_id E30 # _pdbx_chem_comp_model_reference.model_id M_E30_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CITVIL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_E30_00001 experiment_temperature 273.0 M_E30_00001 publication_doi 10.1039/b712485f M_E30_00001 r_factor 8.38 M_E30_00001 all_atoms_have_sites Y M_E30_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_E30_00001 N11 N 0 8.448 3.634 12.210 1 M_E30_00001 C12 C 0 7.941 4.360 11.171 2 M_E30_00001 C13 C 0 6.848 3.901 10.436 3 M_E30_00001 C14 C 0 6.346 4.645 9.394 4 M_E30_00001 C15 C 0 6.919 5.862 9.051 5 M_E30_00001 C16 C 0 8.019 6.317 9.774 6 M_E30_00001 C17 C 0 8.521 5.574 10.818 7 M_E30_00001 C18 C 0 6.354 6.670 7.976 8 M_E30_00001 N19 N 0 5.166 6.477 7.406 9 M_E30_00001 N20 N 0 5.000 7.451 6.484 10 M_E30_00001 N21 N 0 6.038 8.197 6.481 11 M_E30_00001 N22 N 0 6.911 7.731 7.408 12 M_E30_00001 H11 H 0 8.073 2.838 12.404 13 M_E30_00001 H13 H 0 6.463 3.035 10.656 14 M_E30_00001 H17 H 0 9.282 5.919 11.325 15 M_E30_00001 H14 H 0 5.576 4.252 8.923 16 M_E30_00001 H16 H 0 8.378 7.231 9.592 17 M_E30_00001 H19 H 0 4.463 5.907 7.601 18 M_E30_00001 H2 H 0 9.064 4.032 12.678 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_E30_00001 N11 C12 SING 1 M_E30_00001 C12 C13 SING 2 M_E30_00001 C12 C17 DOUB 3 M_E30_00001 C13 C14 DOUB 4 M_E30_00001 C14 C15 SING 5 M_E30_00001 C15 C16 DOUB 6 M_E30_00001 C15 C18 SING 7 M_E30_00001 C16 C17 SING 8 M_E30_00001 C18 N19 SING 9 M_E30_00001 C18 N22 DOUB 10 M_E30_00001 N19 N20 SING 11 M_E30_00001 N20 N21 DOUB 12 M_E30_00001 N21 N22 SING 13 M_E30_00001 N11 H11 SING 14 M_E30_00001 C13 H13 SING 15 M_E30_00001 C17 H17 SING 16 M_E30_00001 C14 H14 SING 17 M_E30_00001 C16 H16 SING 18 M_E30_00001 N19 H19 SING 19 M_E30_00001 N11 H2 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_E30_00001 SMILES 'c1cc(ccc1c2[nH]nnn2)N' M_E30_00001 SMILES_CANONICAL 'c1cc(ccc1c2[nH]nnn2)N' M_E30_00001 InChI 'InChI=1S/C7H7N5/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)' M_E30_00001 InChIKey KTPONJJKCBOJCQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_E30_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_E35_00001 # _pdbx_chem_comp_model.id M_E35_00001 _pdbx_chem_comp_model.comp_id E35 # _pdbx_chem_comp_model_reference.model_id M_E35_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HERZIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_E35_00001 experiment_temperature 273.0 M_E35_00001 publication_doi None M_E35_00001 r_factor 4.0 M_E35_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_E35_00001 C01 C 0 5.056 6.947 21.824 1 M_E35_00001 C02 C 0 4.757 7.026 20.372 2 M_E35_00001 O03 O 0 4.677 5.660 19.867 3 M_E35_00001 C04 C 0 4.458 5.529 18.569 4 M_E35_00001 O05 O 0 4.389 6.496 17.844 5 M_E35_00001 C06 C 0 4.318 4.128 18.109 6 M_E35_00001 C07 C 0 4.667 3.060 18.915 7 M_E35_00001 C08 C 0 4.523 1.775 18.430 8 M_E35_00001 O09 O 0 4.881 0.741 19.252 9 M_E35_00001 C10 C 0 4.022 1.552 17.160 10 M_E35_00001 C11 C 0 3.676 2.627 16.368 11 M_E35_00001 O12 O 0 3.188 2.330 15.128 12 M_E35_00001 C13 C 0 3.815 3.917 16.828 13 M_E35_00001 H1 H 0 4.375 6.431 22.264 14 M_E35_00001 H2 H 0 5.909 6.527 21.953 15 M_E35_00001 H3 H 0 5.076 7.832 22.196 16 M_E35_00001 H4 H 0 5.459 7.513 19.912 17 M_E35_00001 H5 H 0 3.916 7.488 20.228 18 M_E35_00001 H6 H 0 4.995 3.207 19.773 19 M_E35_00001 H7 H 0 4.849 -0.004 18.830 20 M_E35_00001 H8 H 0 3.920 0.684 16.843 21 M_E35_00001 H9 H 0 3.032 3.054 14.628 22 M_E35_00001 H10 H 0 3.578 4.637 16.290 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_E35_00001 O12 C11 SING 1 M_E35_00001 C10 C11 DOUB 2 M_E35_00001 C10 C08 SING 3 M_E35_00001 C11 C13 SING 4 M_E35_00001 O09 C08 SING 5 M_E35_00001 C08 C07 DOUB 6 M_E35_00001 C13 C06 DOUB 7 M_E35_00001 C07 C06 SING 8 M_E35_00001 C06 C04 SING 9 M_E35_00001 C04 O05 DOUB 10 M_E35_00001 C04 O03 SING 11 M_E35_00001 C01 C02 SING 12 M_E35_00001 O03 C02 SING 13 M_E35_00001 C01 H1 SING 14 M_E35_00001 C01 H2 SING 15 M_E35_00001 C01 H3 SING 16 M_E35_00001 C02 H4 SING 17 M_E35_00001 C02 H5 SING 18 M_E35_00001 C07 H6 SING 19 M_E35_00001 O09 H7 SING 20 M_E35_00001 C10 H8 SING 21 M_E35_00001 O12 H9 SING 22 M_E35_00001 C13 H10 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_E35_00001 SMILES 'CCOC(=O)c1cc(cc(c1)O)O' M_E35_00001 SMILES_CANONICAL 'CCOC(=O)c1cc(cc(c1)O)O' M_E35_00001 InChI 'InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3' M_E35_00001 InChIKey APHYVLPIZUVDTK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_E35_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_E4B_00001 # _pdbx_chem_comp_model.id M_E4B_00001 _pdbx_chem_comp_model.comp_id E4B # _pdbx_chem_comp_model_reference.model_id M_E4B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GOGQID # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_E4B_00001 experiment_temperature 113.0 M_E4B_00001 publication_doi 10.1002/jps.21341 M_E4B_00001 r_factor 3.88 M_E4B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_E4B_00001 C1 C 0 -4.400 6.934 22.086 1 M_E4B_00001 C6 C 0 -3.685 8.128 21.521 2 M_E4B_00001 O1 O 0 -2.742 7.634 20.530 3 M_E4B_00001 C7 C 0 -2.018 8.571 19.896 4 M_E4B_00001 O2 O 0 -2.108 9.759 20.156 5 M_E4B_00001 C9 C 0 -1.108 8.005 18.881 6 M_E4B_00001 C4 C 0 -0.104 8.812 18.336 7 M_E4B_00001 C2 C 0 0.781 8.293 17.408 8 M_E4B_00001 C8 C 0 0.678 6.966 16.998 9 M_E4B_00001 O3 O 0 1.513 6.399 16.100 10 M_E4B_00001 C3 C 0 -0.337 6.164 17.519 11 M_E4B_00001 C5 C 0 -1.217 6.683 18.447 12 M_E4B_00001 H1 H 0 -3.756 6.355 22.544 13 M_E4B_00001 H2 H 0 -5.083 7.233 22.722 14 M_E4B_00001 H3 H 0 -4.827 6.435 21.358 15 M_E4B_00001 H4 H 0 -3.206 8.613 22.238 16 M_E4B_00001 H5 H 0 -4.332 8.748 21.099 17 M_E4B_00001 H6 H 0 -0.029 9.721 18.604 18 M_E4B_00001 H7 H 0 1.464 8.847 17.046 19 M_E4B_00001 H8 H 0 2.045 6.980 15.806 20 M_E4B_00001 H9 H 0 -0.423 5.261 17.236 21 M_E4B_00001 H10 H 0 -1.908 6.132 18.796 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_E4B_00001 C1 C6 SING 1 M_E4B_00001 C6 O1 SING 2 M_E4B_00001 O1 C7 SING 3 M_E4B_00001 C7 O2 DOUB 4 M_E4B_00001 C7 C9 SING 5 M_E4B_00001 C5 C9 DOUB 6 M_E4B_00001 C5 C3 SING 7 M_E4B_00001 C9 C4 SING 8 M_E4B_00001 C3 C8 DOUB 9 M_E4B_00001 C4 C2 DOUB 10 M_E4B_00001 C8 C2 SING 11 M_E4B_00001 C8 O3 SING 12 M_E4B_00001 C1 H1 SING 13 M_E4B_00001 C1 H2 SING 14 M_E4B_00001 C1 H3 SING 15 M_E4B_00001 C6 H4 SING 16 M_E4B_00001 C6 H5 SING 17 M_E4B_00001 C4 H6 SING 18 M_E4B_00001 C2 H7 SING 19 M_E4B_00001 O3 H8 SING 20 M_E4B_00001 C3 H9 SING 21 M_E4B_00001 C5 H10 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_E4B_00001 SMILES 'CCOC(=O)c1ccc(cc1)O' M_E4B_00001 SMILES_CANONICAL 'CCOC(=O)c1ccc(cc1)O' M_E4B_00001 InChI 'InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3' M_E4B_00001 InChIKey NUVBSKCKDOMJSU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_E4B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EAA_00001 # _pdbx_chem_comp_model.id M_EAA_00001 _pdbx_chem_comp_model.comp_id EAA # _pdbx_chem_comp_model_reference.model_id M_EAA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ETHACN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EAA_00001 experiment_temperature 295.0 M_EAA_00001 publication_doi 10.1107/S056774087800881X M_EAA_00001 r_factor 6.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EAA_00001 C1 C 0 14.152 9.366 2.035 1 M_EAA_00001 O2 O 0 12.997 8.934 1.463 2 M_EAA_00001 C2 C 0 14.482 8.784 3.272 3 M_EAA_00001 CL1 CL 0 13.424 7.595 3.914 4 M_EAA_00001 C3 C 0 15.628 9.145 3.912 5 M_EAA_00001 CL2 CL 0 16.001 8.423 5.446 6 M_EAA_00001 C4 C 0 16.481 10.107 3.397 7 M_EAA_00001 C5 C 0 16.136 10.687 2.179 8 M_EAA_00001 C6 C 0 14.996 10.326 1.518 9 M_EAA_00001 C7 C 0 17.809 10.413 4.031 10 M_EAA_00001 O1 O 0 18.654 9.556 4.115 11 M_EAA_00001 C8 C 0 18.106 11.777 4.533 12 M_EAA_00001 C9 C 0 19.532 12.056 4.847 13 M_EAA_00001 C10 C 0 19.883 13.367 5.377 14 M_EAA_00001 C11 C 0 17.122 12.601 4.725 15 M_EAA_00001 C12 C 0 12.612 9.541 0.246 16 M_EAA_00001 C13 C 0 11.307 8.993 -0.198 17 M_EAA_00001 O O 0 10.824 7.949 0.323 18 M_EAA_00001 OXT O 0 10.752 9.625 -1.137 19 M_EAA_00001 H5 H 0 16.782 11.437 1.748 20 M_EAA_00001 H6 H 0 14.752 10.799 0.578 21 M_EAA_00001 H91 H 0 20.102 11.919 3.917 22 M_EAA_00001 H92 H 0 19.853 11.309 5.588 23 M_EAA_00001 H101 H 0 19.349 13.535 6.324 24 M_EAA_00001 H102 H 0 19.598 14.144 4.653 25 M_EAA_00001 H103 H 0 20.968 13.413 5.555 26 M_EAA_00001 H111 H 0 17.310 13.579 5.144 27 M_EAA_00001 H112 H 0 16.115 12.310 4.465 28 M_EAA_00001 H121 H 0 12.521 10.627 0.392 29 M_EAA_00001 H122 H 0 13.373 9.337 -0.521 30 M_EAA_00001 HXT H 0 9.939 9.193 -1.373 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EAA_00001 C1 O2 SING 1 M_EAA_00001 C1 C2 DOUB 2 M_EAA_00001 C1 C6 SING 3 M_EAA_00001 O2 C12 SING 4 M_EAA_00001 C2 CL1 SING 5 M_EAA_00001 C2 C3 SING 6 M_EAA_00001 C3 CL2 SING 7 M_EAA_00001 C3 C4 DOUB 8 M_EAA_00001 C4 C5 SING 9 M_EAA_00001 C4 C7 SING 10 M_EAA_00001 C5 C6 DOUB 11 M_EAA_00001 C5 H5 SING 12 M_EAA_00001 C6 H6 SING 13 M_EAA_00001 C7 O1 DOUB 14 M_EAA_00001 C7 C8 SING 15 M_EAA_00001 C8 C9 SING 16 M_EAA_00001 C8 C11 DOUB 17 M_EAA_00001 C9 C10 SING 18 M_EAA_00001 C9 H91 SING 19 M_EAA_00001 C9 H92 SING 20 M_EAA_00001 C10 H101 SING 21 M_EAA_00001 C10 H102 SING 22 M_EAA_00001 C10 H103 SING 23 M_EAA_00001 C11 H111 SING 24 M_EAA_00001 C11 H112 SING 25 M_EAA_00001 C12 C13 SING 26 M_EAA_00001 C12 H121 SING 27 M_EAA_00001 C12 H122 SING 28 M_EAA_00001 C13 O DOUB 29 M_EAA_00001 C13 OXT SING 30 M_EAA_00001 OXT HXT SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EAA_00001 SMILES 'CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O' M_EAA_00001 SMILES_CANONICAL 'CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O' M_EAA_00001 InChI ;InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) ; M_EAA_00001 InChIKey AVOLMBLBETYQHX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EAA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ECE_00001 # _pdbx_chem_comp_model.id M_ECE_00001 _pdbx_chem_comp_model.comp_id ECE # _pdbx_chem_comp_model_reference.model_id M_ECE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TIZVOO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ECE_00001 experiment_temperature 295.0 M_ECE_00001 publication_doi None M_ECE_00001 r_factor 4.7 M_ECE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ECE_00001 C4 C 0 0.889 2.096 6.804 1 M_ECE_00001 C5 C 0 -0.049 2.392 5.668 2 M_ECE_00001 C6 C 0 -0.852 3.627 5.845 3 M_ECE_00001 C2 C 0 1.295 4.502 7.488 4 M_ECE_00001 C3 C 0 1.911 3.169 7.071 5 M_ECE_00001 O7 O 0 -0.124 4.860 5.525 6 M_ECE_00001 C1 C 0 0.838 5.297 6.322 7 M_ECE_00001 O O 0 1.301 6.403 6.047 8 M_ECE_00001 H1 H 0 1.333 1.269 6.663 9 M_ECE_00001 H2 H 0 0.353 2.009 7.614 10 M_ECE_00001 H3 H 0 0.432 2.624 4.875 11 M_ECE_00001 H4 H 0 -0.487 1.451 5.207 12 M_ECE_00001 H5 H 0 -1.612 3.584 5.276 13 M_ECE_00001 H6 H 0 -1.112 3.685 6.741 14 M_ECE_00001 H7 H 0 2.225 4.855 7.932 15 M_ECE_00001 H8 H 0 0.454 4.349 8.081 16 M_ECE_00001 H9 H 0 2.600 3.447 6.124 17 M_ECE_00001 H10 H 0 2.520 2.726 8.054 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ECE_00001 O C1 DOUB 1 M_ECE_00001 C2 C1 SING 2 M_ECE_00001 C2 C3 SING 3 M_ECE_00001 C1 O7 SING 4 M_ECE_00001 C3 C4 SING 5 M_ECE_00001 O7 C6 SING 6 M_ECE_00001 C4 C5 SING 7 M_ECE_00001 C6 C5 SING 8 M_ECE_00001 C4 H1 SING 9 M_ECE_00001 C4 H2 SING 10 M_ECE_00001 C5 H3 SING 11 M_ECE_00001 C5 H4 SING 12 M_ECE_00001 C6 H5 SING 13 M_ECE_00001 C6 H6 SING 14 M_ECE_00001 C2 H7 SING 15 M_ECE_00001 C2 H8 SING 16 M_ECE_00001 C3 H9 SING 17 M_ECE_00001 C3 H10 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ECE_00001 SMILES 'C1CCC(=O)OCC1' M_ECE_00001 SMILES_CANONICAL 'C1CCC(=O)OCC1' M_ECE_00001 InChI InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2 M_ECE_00001 InChIKey PAPBSGBWRJIAAV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ECE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ECL_00001 # _pdbx_chem_comp_model.id M_ECL_00001 _pdbx_chem_comp_model.comp_id ECL # _pdbx_chem_comp_model_reference.model_id M_ECL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUZROF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ECL_00001 experiment_temperature 295.0 M_ECL_00001 publication_doi 10.1107/S0108270186092302 M_ECL_00001 r_factor 4.0 M_ECL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ECL_00001 C1 C 0 -4.585 -0.592 23.083 1 M_ECL_00001 N1 N 0 -7.598 2.175 21.882 2 M_ECL_00001 C2 C 0 -5.852 -1.022 22.700 3 M_ECL_00001 CL2 CL 0 -5.155 -4.502 20.903 4 M_ECL_00001 C3 C 0 -8.349 1.874 22.968 5 M_ECL_00001 CL4 CL 0 -0.378 5.872 21.699 6 M_ECL_00001 C5 C 0 -2.432 4.748 23.044 7 M_ECL_00001 C6 C 0 -9.136 0.734 21.379 8 M_ECL_00001 C7 C 0 -8.101 1.429 20.846 9 M_ECL_00001 C8 C 0 -4.395 0.683 23.841 10 M_ECL_00001 CL8 CL 0 -3.642 2.258 19.508 11 M_ECL_00001 C9 C 0 -3.673 -2.591 22.116 12 M_ECL_00001 C10 C 0 -3.518 -1.397 22.757 13 M_ECL_00001 C11 C 0 -4.944 -3.005 21.743 14 M_ECL_00001 C13 C 0 -6.017 -2.218 22.053 15 M_ECL_00001 C14 C 0 -1.752 4.813 21.852 16 M_ECL_00001 C15 C 0 -2.113 4.061 20.762 17 M_ECL_00001 C16 C 0 -3.204 3.225 20.885 18 M_ECL_00001 C17 C 0 -3.924 3.108 22.065 19 M_ECL_00001 C19 C 0 -6.401 3.023 21.872 20 M_ECL_00001 N19 N 0 -9.283 1.005 22.702 21 M_ECL_00001 C20 C 0 -5.141 2.212 22.186 22 M_ECL_00001 O20 O 0 -5.307 1.717 23.500 23 M_ECL_00001 C21 C 0 -3.518 3.895 23.132 24 M_ECL_00001 H2 H 0 -6.492 -0.410 22.921 25 M_ECL_00001 H3 H 0 -8.188 2.350 23.878 26 M_ECL_00001 H5 H 0 -2.225 5.320 23.800 27 M_ECL_00001 H6 H 0 -9.542 -0.022 20.948 28 M_ECL_00001 H7 H 0 -7.763 1.507 19.912 29 M_ECL_00001 H8 H 0 -3.596 1.031 23.722 30 M_ECL_00001 H8A H 0 -4.549 0.465 24.777 31 M_ECL_00001 H9 H 0 -3.063 -3.148 21.905 32 M_ECL_00001 H10 H 0 -2.817 -1.131 22.999 33 M_ECL_00001 H13 H 0 -6.751 -2.504 21.864 34 M_ECL_00001 H15 H 0 -1.649 4.156 19.912 35 M_ECL_00001 H19 H 0 -6.462 3.902 22.589 36 M_ECL_00001 H19A H 0 -6.321 3.536 20.948 37 M_ECL_00001 H20 H 0 -5.074 1.341 21.592 38 M_ECL_00001 H21 H 0 -4.027 3.769 23.937 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ECL_00001 C1 C2 DOUB 1 M_ECL_00001 C1 C8 SING 2 M_ECL_00001 C1 C10 SING 3 M_ECL_00001 N1 C3 SING 4 M_ECL_00001 N1 C7 SING 5 M_ECL_00001 N1 C19 SING 6 M_ECL_00001 C2 C13 SING 7 M_ECL_00001 CL2 C11 SING 8 M_ECL_00001 C3 N19 DOUB 9 M_ECL_00001 CL4 C14 SING 10 M_ECL_00001 C5 C14 DOUB 11 M_ECL_00001 C5 C21 SING 12 M_ECL_00001 C6 C7 DOUB 13 M_ECL_00001 C6 N19 SING 14 M_ECL_00001 C8 O20 SING 15 M_ECL_00001 CL8 C16 SING 16 M_ECL_00001 C9 C10 DOUB 17 M_ECL_00001 C9 C11 SING 18 M_ECL_00001 C11 C13 DOUB 19 M_ECL_00001 C14 C15 SING 20 M_ECL_00001 C15 C16 DOUB 21 M_ECL_00001 C16 C17 SING 22 M_ECL_00001 C17 C20 SING 23 M_ECL_00001 C17 C21 DOUB 24 M_ECL_00001 C19 C20 SING 25 M_ECL_00001 C20 O20 SING 26 M_ECL_00001 C2 H2 SING 27 M_ECL_00001 C3 H3 SING 28 M_ECL_00001 C5 H5 SING 29 M_ECL_00001 C6 H6 SING 30 M_ECL_00001 C7 H7 SING 31 M_ECL_00001 C8 H8 SING 32 M_ECL_00001 C8 H8A SING 33 M_ECL_00001 C9 H9 SING 34 M_ECL_00001 C10 H10 SING 35 M_ECL_00001 C13 H13 SING 36 M_ECL_00001 C15 H15 SING 37 M_ECL_00001 C19 H19 SING 38 M_ECL_00001 C19 H19A SING 39 M_ECL_00001 C20 H20 SING 40 M_ECL_00001 C21 H21 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ECL_00001 SMILES 'c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl' M_ECL_00001 SMILES_CANONICAL 'c1cc(ccc1CO[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl' M_ECL_00001 InChI ;InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m0/s1 ; M_ECL_00001 InChIKey LEZWWPYKPKIXLL-SFHVURJKSA-N # _pdbx_chem_comp_model_audit.model_id M_ECL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ECN_00001 # _pdbx_chem_comp_model.id M_ECN_00001 _pdbx_chem_comp_model.comp_id ECN # _pdbx_chem_comp_model_reference.model_id M_ECN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUZROF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ECN_00001 experiment_temperature 295.0 M_ECN_00001 publication_doi 10.1107/S0108270186092302 M_ECN_00001 r_factor 4.0 M_ECN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ECN_00001 C1 C 0 4.585 -0.592 23.083 1 M_ECN_00001 C2 C 0 5.852 -1.022 22.700 2 M_ECN_00001 CL4 CL 0 3.642 2.258 19.508 3 M_ECN_00001 C6 C 0 9.136 0.734 21.379 4 M_ECN_00001 C7 C 0 8.101 1.429 20.846 5 M_ECN_00001 C9 C 0 3.673 -2.591 22.116 6 M_ECN_00001 C10 C 0 3.518 -1.397 22.757 7 M_ECN_00001 C11 C 0 4.944 -3.005 21.743 8 M_ECN_00001 CL2 CL 0 5.155 -4.502 20.903 9 M_ECN_00001 C14 C 0 3.204 3.225 20.885 10 M_ECN_00001 C15 C 0 2.113 4.061 20.762 11 M_ECN_00001 C16 C 0 1.752 4.813 21.852 12 M_ECN_00001 C17 C 0 2.432 4.748 23.044 13 M_ECN_00001 CL8 CL 0 0.378 5.872 21.699 14 M_ECN_00001 N19 N 0 9.283 1.005 22.702 15 M_ECN_00001 C19 C 0 6.401 3.023 21.872 16 M_ECN_00001 C20 C 0 5.141 2.212 22.186 17 M_ECN_00001 O20 O 0 5.307 1.717 23.500 18 M_ECN_00001 C5 C 0 3.924 3.108 22.065 19 M_ECN_00001 N1 N 0 7.598 2.175 21.882 20 M_ECN_00001 C3 C 0 8.349 1.874 22.968 21 M_ECN_00001 C8 C 0 4.395 0.683 23.841 22 M_ECN_00001 C13 C 0 6.017 -2.218 22.053 23 M_ECN_00001 C21 C 0 3.518 3.895 23.132 24 M_ECN_00001 H2 H 0 6.492 -0.410 22.921 25 M_ECN_00001 H10 H 0 2.817 -1.131 22.999 26 M_ECN_00001 H8C1 H 0 3.596 1.031 23.722 27 M_ECN_00001 H8C2 H 0 4.549 0.465 24.777 28 M_ECN_00001 H13 H 0 6.751 -2.504 21.864 29 M_ECN_00001 H6 H 0 9.542 -0.022 20.948 30 M_ECN_00001 H7 H 0 7.763 1.507 19.912 31 M_ECN_00001 H9 H 0 3.063 -3.148 21.905 32 M_ECN_00001 H15 H 0 1.649 4.156 19.912 33 M_ECN_00001 H17 H 0 2.225 5.320 23.800 34 M_ECN_00001 H21 H 0 4.027 3.769 23.937 35 M_ECN_00001 H3 H 0 8.188 2.350 23.878 36 M_ECN_00001 H191 H 0 6.462 3.902 22.589 37 M_ECN_00001 H192 H 0 6.321 3.536 20.948 38 M_ECN_00001 H20 H 0 5.074 1.341 21.592 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ECN_00001 C1 C2 SING 1 M_ECN_00001 C6 C7 DOUB 2 M_ECN_00001 C1 C10 DOUB 3 M_ECN_00001 C9 C10 SING 4 M_ECN_00001 C9 C11 DOUB 5 M_ECN_00001 C11 CL2 SING 6 M_ECN_00001 CL4 C14 SING 7 M_ECN_00001 C14 C15 SING 8 M_ECN_00001 C15 C16 DOUB 9 M_ECN_00001 C16 C17 SING 10 M_ECN_00001 C16 CL8 SING 11 M_ECN_00001 C6 N19 SING 12 M_ECN_00001 C19 C20 SING 13 M_ECN_00001 C20 O20 SING 14 M_ECN_00001 C14 C5 DOUB 15 M_ECN_00001 C20 C5 SING 16 M_ECN_00001 C7 N1 SING 17 M_ECN_00001 C19 N1 SING 18 M_ECN_00001 N19 C3 DOUB 19 M_ECN_00001 N1 C3 SING 20 M_ECN_00001 C1 C8 SING 21 M_ECN_00001 O20 C8 SING 22 M_ECN_00001 C2 C13 DOUB 23 M_ECN_00001 C11 C13 SING 24 M_ECN_00001 C17 C21 DOUB 25 M_ECN_00001 C5 C21 SING 26 M_ECN_00001 C2 H2 SING 27 M_ECN_00001 C10 H10 SING 28 M_ECN_00001 C8 H8C1 SING 29 M_ECN_00001 C8 H8C2 SING 30 M_ECN_00001 C13 H13 SING 31 M_ECN_00001 C6 H6 SING 32 M_ECN_00001 C7 H7 SING 33 M_ECN_00001 C9 H9 SING 34 M_ECN_00001 C15 H15 SING 35 M_ECN_00001 C17 H17 SING 36 M_ECN_00001 C21 H21 SING 37 M_ECN_00001 C3 H3 SING 38 M_ECN_00001 C19 H191 SING 39 M_ECN_00001 C19 H192 SING 40 M_ECN_00001 C20 H20 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ECN_00001 SMILES 'c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl' M_ECN_00001 SMILES_CANONICAL 'c1cc(ccc1CO[C@H](Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl' M_ECN_00001 InChI ;InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1 ; M_ECN_00001 InChIKey LEZWWPYKPKIXLL-GOSISDBHSA-N # _pdbx_chem_comp_model_audit.model_id M_ECN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EDN_00001 # _pdbx_chem_comp_model.id M_EDN_00001 _pdbx_chem_comp_model.comp_id EDN # _pdbx_chem_comp_model_reference.model_id M_EDN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZEDLUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EDN_00001 experiment_temperature 273.0 M_EDN_00001 publication_doi 10.1039/c2ce25690h M_EDN_00001 r_factor 2.14 M_EDN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EDN_00001 NAA N 0 4.198 15.532 4.936 1 M_EDN_00001 CAB C 0 5.586 15.428 5.371 2 M_EDN_00001 CAC C 0 6.528 15.350 4.203 3 M_EDN_00001 NAD N 0 7.916 15.247 4.639 4 M_EDN_00001 HAA1 H 0 3.670 15.552 5.652 5 M_EDN_00001 HAA2 H 0 3.992 14.823 4.437 6 M_EDN_00001 HAB1 H 0 5.810 16.202 5.913 7 M_EDN_00001 HAB2 H 0 5.691 14.635 5.921 8 M_EDN_00001 HAC1 H 0 6.423 16.143 3.654 9 M_EDN_00001 HAC2 H 0 6.303 14.576 3.661 10 M_EDN_00001 HAD1 H 0 8.121 15.955 5.138 11 M_EDN_00001 HAD2 H 0 8.444 15.226 3.923 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EDN_00001 NAA CAB SING 1 M_EDN_00001 CAB CAC SING 2 M_EDN_00001 CAC NAD SING 3 M_EDN_00001 NAA HAA1 SING 4 M_EDN_00001 NAA HAA2 SING 5 M_EDN_00001 CAB HAB1 SING 6 M_EDN_00001 CAB HAB2 SING 7 M_EDN_00001 CAC HAC1 SING 8 M_EDN_00001 CAC HAC2 SING 9 M_EDN_00001 NAD HAD1 SING 10 M_EDN_00001 NAD HAD2 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EDN_00001 SMILES 'C(CN)N' M_EDN_00001 SMILES_CANONICAL 'C(CN)N' M_EDN_00001 InChI InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 M_EDN_00001 InChIKey PIICEJLVQHRZGT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EDN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EDO_00001 # _pdbx_chem_comp_model.id M_EDO_00001 _pdbx_chem_comp_model.comp_id EDO # _pdbx_chem_comp_model_reference.model_id M_EDO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YIYLOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EDO_00001 experiment_temperature 130.0 M_EDO_00001 publication_doi 10.1021/ic00107a029 M_EDO_00001 r_factor 2.62 M_EDO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EDO_00001 C1 C 0 5.179 15.133 0.563 1 M_EDO_00001 O1 O 0 5.246 13.729 0.775 2 M_EDO_00001 C2 C 0 6.438 15.779 1.044 3 M_EDO_00001 O2 O 0 6.611 15.517 2.420 4 M_EDO_00001 H11 H 0 5.062 15.336 -0.388 5 M_EDO_00001 H12 H 0 4.407 15.517 1.075 6 M_EDO_00001 HO1 H 0 4.941 13.288 0.108 7 M_EDO_00001 H21 H 0 6.374 16.765 0.915 8 M_EDO_00001 H22 H 0 7.188 15.443 0.517 9 M_EDO_00001 HO2 H 0 7.410 15.444 2.582 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EDO_00001 C1 O1 SING 1 M_EDO_00001 C1 C2 SING 2 M_EDO_00001 C1 H11 SING 3 M_EDO_00001 C1 H12 SING 4 M_EDO_00001 O1 HO1 SING 5 M_EDO_00001 C2 O2 SING 6 M_EDO_00001 C2 H21 SING 7 M_EDO_00001 C2 H22 SING 8 M_EDO_00001 O2 HO2 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EDO_00001 SMILES 'C(CO)O' M_EDO_00001 SMILES_CANONICAL 'C(CO)O' M_EDO_00001 InChI InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 M_EDO_00001 InChIKey LYCAIKOWRPUZTN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EDO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EDU_00001 # _pdbx_chem_comp_model.id M_EDU_00001 _pdbx_chem_comp_model.comp_id EDU # _pdbx_chem_comp_model_reference.model_id M_EDU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ETYXUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EDU_00001 experiment_temperature 295.0 M_EDU_00001 publication_doi 10.1107/S0567740878009267 M_EDU_00001 r_factor 3.85 M_EDU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EDU_00001 O01 O 0 2.238 7.408 -3.170 1 M_EDU_00001 C03 C 0 2.323 6.225 -3.965 2 M_EDU_00001 C06 C 0 3.441 5.348 -3.465 3 M_EDU_00001 O08 O 0 3.094 4.850 -2.135 4 M_EDU_00001 C09 C 0 3.736 4.108 -4.313 5 M_EDU_00001 O10 O 0 5.143 3.913 -4.276 6 M_EDU_00001 C13 C 0 2.992 3.011 -3.553 7 M_EDU_00001 C16 C 0 3.254 3.436 -2.133 8 M_EDU_00001 N18 N 0 2.320 2.874 -1.133 9 M_EDU_00001 C19 C 0 2.659 1.621 -0.644 10 M_EDU_00001 O20 O 0 3.621 0.994 -1.053 11 M_EDU_00001 N21 N 0 1.827 1.141 0.337 12 M_EDU_00001 C23 C 0 0.697 1.733 0.848 13 M_EDU_00001 O24 O 0 0.027 1.145 1.689 14 M_EDU_00001 C25 C 0 0.424 3.054 0.309 15 M_EDU_00001 C26 C 0 1.240 3.563 -0.650 16 M_EDU_00001 C28 C 0 -0.699 3.769 0.831 17 M_EDU_00001 C29 C 0 -1.633 4.308 1.324 18 M_EDU_00001 H1 H 0 1.644 7.292 -2.677 19 M_EDU_00001 H2 H 0 2.527 6.467 -4.944 20 M_EDU_00001 H3 H 0 1.479 5.782 -3.966 21 M_EDU_00001 H4 H 0 4.209 5.855 -3.327 22 M_EDU_00001 H5 H 0 3.404 4.223 -5.251 23 M_EDU_00001 H6 H 0 5.233 3.155 -4.673 24 M_EDU_00001 H7 H 0 2.026 3.051 -3.721 25 M_EDU_00001 H8 H 0 3.340 2.129 -3.743 26 M_EDU_00001 H9 H 0 4.119 3.199 -1.814 27 M_EDU_00001 H10 H 0 1.984 0.390 0.626 28 M_EDU_00001 H11 H 0 1.123 4.446 -1.089 29 M_EDU_00001 H12 H 0 -2.318 4.801 1.746 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EDU_00001 C29 C28 TRIP 1 M_EDU_00001 C28 C25 SING 2 M_EDU_00001 O24 C23 DOUB 3 M_EDU_00001 C25 C23 SING 4 M_EDU_00001 C25 C26 DOUB 5 M_EDU_00001 C23 N21 SING 6 M_EDU_00001 C03 O01 SING 7 M_EDU_00001 C03 C06 SING 8 M_EDU_00001 C26 N18 SING 9 M_EDU_00001 O08 C06 SING 10 M_EDU_00001 O08 C16 SING 11 M_EDU_00001 N21 C19 SING 12 M_EDU_00001 C06 C09 SING 13 M_EDU_00001 N18 C19 SING 14 M_EDU_00001 N18 C16 SING 15 M_EDU_00001 C19 O20 DOUB 16 M_EDU_00001 C16 C13 SING 17 M_EDU_00001 C09 C13 SING 18 M_EDU_00001 C09 O10 SING 19 M_EDU_00001 O01 H1 SING 20 M_EDU_00001 C03 H2 SING 21 M_EDU_00001 C03 H3 SING 22 M_EDU_00001 C06 H4 SING 23 M_EDU_00001 C09 H5 SING 24 M_EDU_00001 O10 H6 SING 25 M_EDU_00001 C13 H7 SING 26 M_EDU_00001 C13 H8 SING 27 M_EDU_00001 C16 H9 SING 28 M_EDU_00001 N21 H10 SING 29 M_EDU_00001 C26 H11 SING 30 M_EDU_00001 C29 H12 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EDU_00001 SMILES 'C#Cc1cn(c(=O)[nH]c1=O)C2CC(C(O2)CO)O' M_EDU_00001 SMILES_CANONICAL 'C#Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O' M_EDU_00001 InChI ;InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1 ; M_EDU_00001 InChIKey CDEURGJCGCHYFH-DJLDLDEBSA-N # _pdbx_chem_comp_model_audit.model_id M_EDU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EEE_00001 # _pdbx_chem_comp_model.id M_EEE_00001 _pdbx_chem_comp_model.comp_id EEE # _pdbx_chem_comp_model_reference.model_id M_EEE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEWHOT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EEE_00001 experiment_temperature 133.0 M_EEE_00001 publication_doi 10.1002/chem.201300421 M_EEE_00001 r_factor 2.37 M_EEE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EEE_00001 C1 C 0 2.081 2.760 8.983 1 M_EEE_00001 C2 C 0 1.132 2.033 9.881 2 M_EEE_00001 O1 O 0 3.073 3.342 9.349 3 M_EEE_00001 O2 O 0 1.717 2.691 7.692 4 M_EEE_00001 C3 C 0 2.521 3.439 6.752 5 M_EEE_00001 C4 C 0 2.078 3.061 5.384 6 M_EEE_00001 H21 H 0 1.308 2.280 10.813 7 M_EEE_00001 H22 H 0 1.253 1.067 9.771 8 M_EEE_00001 H23 H 0 0.211 2.276 9.649 9 M_EEE_00001 H31 H 0 2.397 4.411 6.895 10 M_EEE_00001 H32 H 0 3.478 3.222 6.872 11 M_EEE_00001 H41 H 0 2.280 2.116 5.224 12 M_EEE_00001 H42 H 0 2.546 3.614 4.725 13 M_EEE_00001 H43 H 0 1.112 3.206 5.302 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EEE_00001 C1 C2 SING 1 M_EEE_00001 C1 O1 DOUB 2 M_EEE_00001 C1 O2 SING 3 M_EEE_00001 C2 H21 SING 4 M_EEE_00001 C2 H22 SING 5 M_EEE_00001 C2 H23 SING 6 M_EEE_00001 O2 C3 SING 7 M_EEE_00001 C3 C4 SING 8 M_EEE_00001 C3 H31 SING 9 M_EEE_00001 C3 H32 SING 10 M_EEE_00001 C4 H41 SING 11 M_EEE_00001 C4 H42 SING 12 M_EEE_00001 C4 H43 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EEE_00001 SMILES 'CCOC(=O)C' M_EEE_00001 SMILES_CANONICAL 'CCOC(=O)C' M_EEE_00001 InChI 'InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3' M_EEE_00001 InChIKey XEKOWRVHYACXOJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EEE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EF2_00001 # _pdbx_chem_comp_model.id M_EF2_00001 _pdbx_chem_comp_model.comp_id EF2 # _pdbx_chem_comp_model_reference.model_id M_EF2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code THALID10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EF2_00001 experiment_temperature 295.0 M_EF2_00001 publication_doi 10.1039/j29710001073 M_EF2_00001 r_factor 5.3 M_EF2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EF2_00001 O01 O 0 0.364 0.746 4.938 1 M_EF2_00001 C02 C 0 -0.695 1.320 4.935 2 M_EF2_00001 N03 N 0 -1.700 0.967 5.800 3 M_EF2_00001 C04 C 0 -2.963 1.508 5.870 4 M_EF2_00001 O05 O 0 -3.722 1.166 6.746 5 M_EF2_00001 C06 C 0 -3.331 2.524 4.828 6 M_EF2_00001 C07 C 0 -2.431 2.534 3.615 7 M_EF2_00001 C08 C 0 -0.991 2.526 4.056 8 M_EF2_00001 N09 N 0 -0.016 2.559 2.976 9 M_EF2_00001 C11 C 0 3.341 1.710 -0.057 10 M_EF2_00001 C12 C 0 2.153 1.172 0.382 11 M_EF2_00001 C13 C 0 1.477 1.838 1.370 12 M_EF2_00001 C14 C 0 1.964 3.006 1.914 13 M_EF2_00001 O16 O 0 -0.528 0.575 1.926 14 M_EF2_00001 O18 O 0 1.161 4.381 3.757 15 M_EF2_00001 C19 C 0 3.148 3.564 1.480 16 M_EF2_00001 C20 C 0 3.832 2.891 0.482 17 M_EF2_00001 C3 C 0 1.048 3.453 2.989 18 M_EF2_00001 C4 C 0 0.201 1.530 2.066 19 M_EF2_00001 H03 H 0 -1.505 0.399 6.380 20 M_EF2_00001 H08 H 0 -0.865 3.401 4.593 21 M_EF2_00001 H061 H 0 -3.225 3.363 5.333 22 M_EF2_00001 H062 H 0 -4.278 2.386 4.609 23 M_EF2_00001 H071 H 0 -2.637 1.610 2.997 24 M_EF2_00001 H072 H 0 -2.554 3.385 3.105 25 M_EF2_00001 H11 H 0 3.903 1.302 -0.763 26 M_EF2_00001 H12 H 0 1.766 0.475 0.026 27 M_EF2_00001 H20 H 0 4.665 3.302 0.136 28 M_EF2_00001 H19 H 0 3.458 4.420 1.881 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EF2_00001 O01 C02 DOUB 1 M_EF2_00001 C02 N03 SING 2 M_EF2_00001 C02 C08 SING 3 M_EF2_00001 N03 C04 SING 4 M_EF2_00001 C04 O05 DOUB 5 M_EF2_00001 C04 C06 SING 6 M_EF2_00001 C06 C07 SING 7 M_EF2_00001 C07 C08 SING 8 M_EF2_00001 C08 N09 SING 9 M_EF2_00001 N09 C3 SING 10 M_EF2_00001 N09 C4 SING 11 M_EF2_00001 C11 C12 SING 12 M_EF2_00001 C11 C20 DOUB 13 M_EF2_00001 C12 C13 DOUB 14 M_EF2_00001 C13 C14 SING 15 M_EF2_00001 C13 C4 SING 16 M_EF2_00001 C14 C19 DOUB 17 M_EF2_00001 C14 C3 SING 18 M_EF2_00001 O16 C4 DOUB 19 M_EF2_00001 O18 C3 DOUB 20 M_EF2_00001 C19 C20 SING 21 M_EF2_00001 N03 H03 SING 22 M_EF2_00001 C08 H08 SING 23 M_EF2_00001 C06 H061 SING 24 M_EF2_00001 C06 H062 SING 25 M_EF2_00001 C07 H071 SING 26 M_EF2_00001 C07 H072 SING 27 M_EF2_00001 C11 H11 SING 28 M_EF2_00001 C12 H12 SING 29 M_EF2_00001 C20 H20 SING 30 M_EF2_00001 C19 H19 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EF2_00001 SMILES 'c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O' M_EF2_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O' M_EF2_00001 InChI ;InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1 ; M_EF2_00001 InChIKey UEJJHQNACJXSKW-VIFPVBQESA-N # _pdbx_chem_comp_model_audit.model_id M_EF2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EFZ_00001 # _pdbx_chem_comp_model.id M_EFZ_00001 _pdbx_chem_comp_model.comp_id EFZ # _pdbx_chem_comp_model_reference.model_id M_EFZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUVYUW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EFZ_00001 experiment_temperature 294.0 M_EFZ_00001 publication_doi None M_EFZ_00001 r_factor 4.36 M_EFZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EFZ_00001 CL CL 0 1.365 8.304 6.068 1 M_EFZ_00001 F1 F 0 3.556 3.508 2.582 2 M_EFZ_00001 F2 F 0 4.843 2.492 3.956 3 M_EFZ_00001 F3 F 0 3.027 3.386 4.653 4 M_EFZ_00001 O1 O 0 6.436 5.007 0.986 5 M_EFZ_00001 O2 O 0 5.871 4.903 3.108 6 M_EFZ_00001 N N 0 4.596 6.134 1.645 7 M_EFZ_00001 C1 C 0 3.786 6.640 2.680 8 M_EFZ_00001 C2 C 0 2.919 7.698 2.456 9 M_EFZ_00001 C3 C 0 2.162 8.202 3.484 10 M_EFZ_00001 C4 C 0 2.305 7.643 4.745 11 M_EFZ_00001 C5 C 0 3.147 6.589 4.986 12 M_EFZ_00001 C6 C 0 3.883 6.063 3.936 13 M_EFZ_00001 C7 C 0 4.787 4.865 4.085 14 M_EFZ_00001 C8 C 0 5.407 4.784 5.412 15 M_EFZ_00001 C9 C 0 5.884 4.714 6.495 16 M_EFZ_00001 C10 C 0 6.513 4.654 7.781 17 M_EFZ_00001 C11 C 0 6.406 3.407 8.616 18 M_EFZ_00001 C12 C 0 7.679 3.748 8.002 19 M_EFZ_00001 C13 C 0 4.048 3.537 3.813 20 M_EFZ_00001 C14 C 0 5.646 5.345 1.837 21 M_EFZ_00001 HN H 0 4.503 6.392 0.926 22 M_EFZ_00001 H2 H 0 2.849 8.068 1.605 23 M_EFZ_00001 H3 H 0 1.567 8.901 3.337 24 M_EFZ_00001 H5 H 0 3.222 6.232 5.840 25 M_EFZ_00001 H101 H 0 6.533 5.497 8.279 26 M_EFZ_00001 H111 H 0 5.913 2.658 8.248 27 M_EFZ_00001 H112 H 0 6.326 3.514 9.578 28 M_EFZ_00001 H121 H 0 7.976 3.207 7.255 29 M_EFZ_00001 H122 H 0 8.389 4.062 8.582 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EFZ_00001 CL C4 SING 1 M_EFZ_00001 F1 C13 SING 2 M_EFZ_00001 F2 C13 SING 3 M_EFZ_00001 F3 C13 SING 4 M_EFZ_00001 O1 C14 DOUB 5 M_EFZ_00001 O2 C7 SING 6 M_EFZ_00001 O2 C14 SING 7 M_EFZ_00001 N C1 SING 8 M_EFZ_00001 N C14 SING 9 M_EFZ_00001 N HN SING 10 M_EFZ_00001 C1 C2 DOUB 11 M_EFZ_00001 C1 C6 SING 12 M_EFZ_00001 C2 C3 SING 13 M_EFZ_00001 C2 H2 SING 14 M_EFZ_00001 C3 C4 DOUB 15 M_EFZ_00001 C3 H3 SING 16 M_EFZ_00001 C4 C5 SING 17 M_EFZ_00001 C5 C6 DOUB 18 M_EFZ_00001 C5 H5 SING 19 M_EFZ_00001 C6 C7 SING 20 M_EFZ_00001 C7 C8 SING 21 M_EFZ_00001 C7 C13 SING 22 M_EFZ_00001 C8 C9 TRIP 23 M_EFZ_00001 C9 C10 SING 24 M_EFZ_00001 C10 C11 SING 25 M_EFZ_00001 C10 C12 SING 26 M_EFZ_00001 C10 H101 SING 27 M_EFZ_00001 C11 C12 SING 28 M_EFZ_00001 C11 H111 SING 29 M_EFZ_00001 C11 H112 SING 30 M_EFZ_00001 C12 H121 SING 31 M_EFZ_00001 C12 H122 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EFZ_00001 SMILES 'c1cc2c(cc1Cl)C(OC(=O)N2)(C#CC3CC3)C(F)(F)F' M_EFZ_00001 SMILES_CANONICAL 'c1cc2c(cc1Cl)[C@@](OC(=O)N2)(C#CC3CC3)C(F)(F)F' M_EFZ_00001 InChI ;InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 ; M_EFZ_00001 InChIKey XPOQHMRABVBWPR-ZDUSSCGKSA-N # _pdbx_chem_comp_model_audit.model_id M_EFZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EGG_00001 # _pdbx_chem_comp_model.id M_EGG_00001 _pdbx_chem_comp_model.comp_id EGG # _pdbx_chem_comp_model_reference.model_id M_EGG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VEQTIW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EGG_00001 experiment_temperature 213.0 M_EGG_00001 publication_doi 10.1246/cl.2012.1669 M_EGG_00001 r_factor 4.81 M_EGG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EGG_00001 O1 O 0 5.976 5.062 1.921 1 M_EGG_00001 C2 C 0 5.295 6.333 1.883 2 M_EGG_00001 C3 C 0 5.729 7.189 3.068 3 M_EGG_00001 C4 C 0 5.318 6.508 4.361 4 M_EGG_00001 C5 C 0 5.640 5.035 4.309 5 M_EGG_00001 C6 C 0 5.627 4.251 5.468 6 M_EGG_00001 C7 C 0 5.870 2.884 5.435 7 M_EGG_00001 C8 C 0 6.130 2.266 4.197 8 M_EGG_00001 C9 C 0 6.190 3.016 3.046 9 M_EGG_00001 C10 C 0 5.927 4.384 3.117 10 M_EGG_00001 C11 C 0 5.516 6.980 0.538 11 M_EGG_00001 C12 C 0 6.412 6.478 -0.380 12 M_EGG_00001 C13 C 0 6.552 7.064 -1.612 13 M_EGG_00001 C14 C 0 5.798 8.204 -1.966 14 M_EGG_00001 C15 C 0 4.880 8.681 -1.034 15 M_EGG_00001 C16 C 0 4.751 8.089 0.213 16 M_EGG_00001 O17 O 0 7.173 7.321 2.968 17 M_EGG_00001 C18 C 0 7.741 8.316 3.695 18 M_EGG_00001 O18 O 0 5.350 4.919 6.644 19 M_EGG_00001 C19 C 0 9.219 8.350 3.558 20 M_EGG_00001 O19 O 0 6.336 0.924 4.212 21 M_EGG_00001 C20 C 0 9.921 9.211 4.383 22 M_EGG_00001 O20 O 0 7.470 6.603 -2.543 23 M_EGG_00001 C21 C 0 11.296 9.278 4.285 24 M_EGG_00001 O21 O 0 5.906 8.844 -3.161 25 M_EGG_00001 C22 C 0 11.972 8.520 3.340 26 M_EGG_00001 O22 O 0 4.105 9.745 -1.429 27 M_EGG_00001 C23 C 0 11.263 7.691 2.503 28 M_EGG_00001 O23 O 0 7.106 9.074 4.392 29 M_EGG_00001 C24 C 0 9.871 7.594 2.617 30 M_EGG_00001 O24 O 0 12.079 10.084 5.060 31 M_EGG_00001 O25 O 0 13.329 8.542 3.189 32 M_EGG_00001 O26 O 0 11.901 6.944 1.550 33 M_EGG_00001 H2 H 0 4.325 6.157 1.978 34 M_EGG_00001 H3 H 0 5.306 8.082 3.009 35 M_EGG_00001 H4 H 0 4.356 6.630 4.504 36 M_EGG_00001 H4A H 0 5.792 6.921 5.113 37 M_EGG_00001 H7 H 0 5.861 2.379 6.228 38 M_EGG_00001 H9 H 0 6.405 2.614 2.224 39 M_EGG_00001 H12 H 0 6.933 5.727 -0.160 40 M_EGG_00001 H16 H 0 4.146 8.442 0.840 41 M_EGG_00001 HO18 H 0 5.356 4.382 7.277 42 M_EGG_00001 HO19 H 0 6.485 0.658 3.439 43 M_EGG_00001 H20 H 0 9.465 9.747 5.007 44 M_EGG_00001 HO20 H 0 7.425 7.066 -3.230 45 M_EGG_00001 HO21 H 0 6.478 8.465 -3.626 46 M_EGG_00001 HO22 H 0 3.582 9.949 -0.820 47 M_EGG_00001 H24 H 0 9.388 7.016 2.055 48 M_EGG_00001 HO24 H 0 11.601 10.509 5.589 49 M_EGG_00001 HO25 H 0 13.659 9.066 3.741 50 M_EGG_00001 HO26 H 0 11.343 6.503 1.124 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EGG_00001 O1 C2 SING 1 M_EGG_00001 O1 C10 SING 2 M_EGG_00001 C2 C3 SING 3 M_EGG_00001 C2 C11 SING 4 M_EGG_00001 C3 C4 SING 5 M_EGG_00001 C3 O17 SING 6 M_EGG_00001 C4 C5 SING 7 M_EGG_00001 C5 C6 DOUB 8 M_EGG_00001 C5 C10 SING 9 M_EGG_00001 C6 C7 SING 10 M_EGG_00001 C6 O18 SING 11 M_EGG_00001 C7 C8 DOUB 12 M_EGG_00001 C8 C9 SING 13 M_EGG_00001 C8 O19 SING 14 M_EGG_00001 C9 C10 DOUB 15 M_EGG_00001 C11 C12 DOUB 16 M_EGG_00001 C11 C16 SING 17 M_EGG_00001 C12 C13 SING 18 M_EGG_00001 C13 C14 DOUB 19 M_EGG_00001 C13 O20 SING 20 M_EGG_00001 C14 C15 SING 21 M_EGG_00001 C14 O21 SING 22 M_EGG_00001 C15 C16 DOUB 23 M_EGG_00001 C15 O22 SING 24 M_EGG_00001 O17 C18 SING 25 M_EGG_00001 C18 C19 SING 26 M_EGG_00001 C18 O23 DOUB 27 M_EGG_00001 C19 C20 DOUB 28 M_EGG_00001 C19 C24 SING 29 M_EGG_00001 C20 C21 SING 30 M_EGG_00001 C21 C22 DOUB 31 M_EGG_00001 C21 O24 SING 32 M_EGG_00001 C22 C23 SING 33 M_EGG_00001 C22 O25 SING 34 M_EGG_00001 C23 C24 DOUB 35 M_EGG_00001 C23 O26 SING 36 M_EGG_00001 C2 H2 SING 37 M_EGG_00001 C3 H3 SING 38 M_EGG_00001 C4 H4 SING 39 M_EGG_00001 C4 H4A SING 40 M_EGG_00001 C7 H7 SING 41 M_EGG_00001 C9 H9 SING 42 M_EGG_00001 C12 H12 SING 43 M_EGG_00001 C16 H16 SING 44 M_EGG_00001 O18 HO18 SING 45 M_EGG_00001 O19 HO19 SING 46 M_EGG_00001 C20 H20 SING 47 M_EGG_00001 O20 HO20 SING 48 M_EGG_00001 O21 HO21 SING 49 M_EGG_00001 O22 HO22 SING 50 M_EGG_00001 C24 H24 SING 51 M_EGG_00001 O24 HO24 SING 52 M_EGG_00001 O25 HO25 SING 53 M_EGG_00001 O26 HO26 SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EGG_00001 SMILES 'c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O' M_EGG_00001 SMILES_CANONICAL 'c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O' M_EGG_00001 InChI ;InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 ; M_EGG_00001 InChIKey WMBWREPUVVBILR-WIYYLYMNSA-N # _pdbx_chem_comp_model_audit.model_id M_EGG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EGM_00001 # _pdbx_chem_comp_model.id M_EGM_00001 _pdbx_chem_comp_model.comp_id EGM # _pdbx_chem_comp_model_reference.model_id M_EGM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XUVTUE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EGM_00001 experiment_temperature 120.0 M_EGM_00001 publication_doi None M_EGM_00001 r_factor 5.86 M_EGM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EGM_00001 O2 O 0 11.326 7.075 -0.912 1 M_EGM_00001 C7 C 0 10.387 6.584 -0.305 2 M_EGM_00001 O1 O 0 10.336 5.332 0.084 3 M_EGM_00001 C5 C 0 9.161 7.380 0.045 4 M_EGM_00001 C6 C 0 8.118 6.822 0.779 5 M_EGM_00001 C1 C 0 6.964 7.567 1.036 6 M_EGM_00001 C2 C 0 6.831 8.877 0.569 7 M_EGM_00001 C8 C 0 5.571 9.677 0.796 8 M_EGM_00001 C9 C 0 5.771 10.899 1.663 9 M_EGM_00001 C3 C 0 7.909 9.420 -0.129 10 M_EGM_00001 C4 C 0 9.049 8.687 -0.390 11 M_EGM_00001 H1 H 0 11.023 4.927 -0.182 12 M_EGM_00001 H2 H 0 8.190 5.934 1.106 13 M_EGM_00001 H3 H 0 6.259 7.177 1.537 14 M_EGM_00001 H4 H 0 5.212 9.963 -0.082 15 M_EGM_00001 H5 H 0 4.894 9.092 1.220 16 M_EGM_00001 H6 H 0 6.476 11.460 1.278 17 M_EGM_00001 H7 H 0 4.935 11.407 1.707 18 M_EGM_00001 H8 H 0 6.033 10.619 2.566 19 M_EGM_00001 H9 H 0 7.857 10.319 -0.433 20 M_EGM_00001 H10 H 0 9.762 9.084 -0.873 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EGM_00001 C9 C8 SING 1 M_EGM_00001 C8 C2 SING 2 M_EGM_00001 C3 C4 DOUB 3 M_EGM_00001 C3 C2 SING 4 M_EGM_00001 C4 C5 SING 5 M_EGM_00001 C2 C1 DOUB 6 M_EGM_00001 O2 C7 DOUB 7 M_EGM_00001 C5 C6 DOUB 8 M_EGM_00001 C5 C7 SING 9 M_EGM_00001 C1 C6 SING 10 M_EGM_00001 C7 O1 SING 11 M_EGM_00001 O1 H1 SING 12 M_EGM_00001 C6 H2 SING 13 M_EGM_00001 C1 H3 SING 14 M_EGM_00001 C8 H4 SING 15 M_EGM_00001 C8 H5 SING 16 M_EGM_00001 C9 H6 SING 17 M_EGM_00001 C9 H7 SING 18 M_EGM_00001 C9 H8 SING 19 M_EGM_00001 C3 H9 SING 20 M_EGM_00001 C4 H10 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EGM_00001 SMILES 'CCc1ccc(cc1)C(=O)O' M_EGM_00001 SMILES_CANONICAL 'CCc1ccc(cc1)C(=O)O' M_EGM_00001 InChI 'InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)' M_EGM_00001 InChIKey ZQVKTHRQIXSMGY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EGM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EGR_00001 # _pdbx_chem_comp_model.id M_EGR_00001 _pdbx_chem_comp_model.comp_id EGR # _pdbx_chem_comp_model_reference.model_id M_EGR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PIJHIA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EGR_00001 experiment_temperature 93.0 M_EGR_00001 publication_doi 10.1107/S1600536808016528 M_EGR_00001 r_factor 4.41 M_EGR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EGR_00001 C01 C 0 16.632 13.285 6.168 1 M_EGR_00001 C02 C 0 16.769 12.024 6.954 2 M_EGR_00001 O03 O 0 15.624 11.192 6.616 3 M_EGR_00001 C04 C 0 15.587 9.980 7.177 4 M_EGR_00001 O05 O 0 16.410 9.607 7.992 5 M_EGR_00001 C06 C 0 14.455 9.154 6.704 6 M_EGR_00001 C07 C 0 13.606 9.579 5.688 7 M_EGR_00001 C08 C 0 12.597 8.745 5.218 8 M_EGR_00001 O09 O 0 11.842 9.212 4.191 9 M_EGR_00001 C10 C 0 12.394 7.484 5.805 10 M_EGR_00001 O11 O 0 11.425 6.633 5.387 11 M_EGR_00001 C12 C 0 13.262 7.075 6.823 12 M_EGR_00001 O13 O 0 13.043 5.832 7.356 13 M_EGR_00001 C14 C 0 14.285 7.889 7.263 14 M_EGR_00001 H1 H 0 16.560 13.074 5.234 15 M_EGR_00001 H2 H 0 17.403 13.838 6.312 16 M_EGR_00001 H3 H 0 15.844 13.756 6.452 17 M_EGR_00001 H4 H 0 16.776 12.218 7.904 18 M_EGR_00001 H5 H 0 17.595 11.570 6.725 19 M_EGR_00001 H6 H 0 13.714 10.426 5.321 20 M_EGR_00001 H7 H 0 11.111 8.678 3.938 21 M_EGR_00001 H8 H 0 10.618 7.083 5.407 22 M_EGR_00001 H9 H 0 13.596 5.647 8.068 23 M_EGR_00001 H10 H 0 14.862 7.593 7.931 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EGR_00001 O11 C10 SING 1 M_EGR_00001 O09 C08 SING 2 M_EGR_00001 C10 C08 DOUB 3 M_EGR_00001 C10 C12 SING 4 M_EGR_00001 C08 C07 SING 5 M_EGR_00001 O13 C12 SING 6 M_EGR_00001 C12 C14 DOUB 7 M_EGR_00001 C07 C06 DOUB 8 M_EGR_00001 C14 C06 SING 9 M_EGR_00001 C06 C04 SING 10 M_EGR_00001 C04 O05 DOUB 11 M_EGR_00001 C04 O03 SING 12 M_EGR_00001 C01 C02 SING 13 M_EGR_00001 O03 C02 SING 14 M_EGR_00001 C01 H1 SING 15 M_EGR_00001 C01 H2 SING 16 M_EGR_00001 C01 H3 SING 17 M_EGR_00001 C02 H4 SING 18 M_EGR_00001 C02 H5 SING 19 M_EGR_00001 C07 H6 SING 20 M_EGR_00001 O09 H7 SING 21 M_EGR_00001 O11 H8 SING 22 M_EGR_00001 O13 H9 SING 23 M_EGR_00001 C14 H10 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EGR_00001 SMILES 'CCOC(=O)c1cc(c(c(c1)O)O)O' M_EGR_00001 SMILES_CANONICAL 'CCOC(=O)c1cc(c(c(c1)O)O)O' M_EGR_00001 InChI 'InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3' M_EGR_00001 InChIKey VFPFQHQNJCMNBZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EGR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EHN_00001 # _pdbx_chem_comp_model.id M_EHN_00001 _pdbx_chem_comp_model.comp_id EHN # _pdbx_chem_comp_model_reference.model_id M_EHN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ETHANE01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EHN_00001 experiment_temperature 85.0 M_EHN_00001 publication_doi 10.1107/S0567740878007037 M_EHN_00001 r_factor 5.2 M_EHN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EHN_00001 C1 C 0 -0.161 0.539 -0.520 1 M_EHN_00001 C2 C 0 0.161 -0.539 0.520 2 M_EHN_00001 H1 H 0 0.304 0.275 -1.476 3 M_EHN_00001 H2 H 0 0.238 1.517 -0.227 4 M_EHN_00001 H3 H 0 -1.249 0.626 -0.615 5 M_EHN_00001 H4 H 0 -0.304 -0.275 1.476 6 M_EHN_00001 H5 H 0 -0.238 -1.517 0.227 7 M_EHN_00001 H6 H 0 1.249 -0.626 0.615 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EHN_00001 C1 C2 SING 1 M_EHN_00001 C1 H1 SING 2 M_EHN_00001 C1 H2 SING 3 M_EHN_00001 C1 H3 SING 4 M_EHN_00001 C2 H4 SING 5 M_EHN_00001 C2 H5 SING 6 M_EHN_00001 C2 H6 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EHN_00001 SMILES CC M_EHN_00001 SMILES_CANONICAL CC M_EHN_00001 InChI InChI=1S/C2H6/c1-2/h1-2H3 M_EHN_00001 InChIKey OTMSDBZUPAUEDD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EHN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EIC_00001 # _pdbx_chem_comp_model.id M_EIC_00001 _pdbx_chem_comp_model.comp_id EIC # _pdbx_chem_comp_model_reference.model_id M_EIC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LINOLA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EIC_00001 experiment_temperature 163.0 M_EIC_00001 publication_doi None M_EIC_00001 r_factor 7.5 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EIC_00001 C1 C 0 -1.508 0.700 8.062 1 M_EIC_00001 C2 C 0 -0.269 1.327 7.473 2 M_EIC_00001 C3 C 0 0.924 0.375 7.259 3 M_EIC_00001 C4 C 0 2.172 1.182 6.887 4 M_EIC_00001 C5 C 0 3.374 0.298 6.609 5 M_EIC_00001 C6 C 0 4.614 1.124 6.249 6 M_EIC_00001 C7 C 0 5.852 0.290 5.969 7 M_EIC_00001 C8 C 0 7.059 1.134 5.592 8 M_EIC_00001 C9 C 0 8.281 0.297 5.259 9 M_EIC_00001 C10 C 0 9.451 0.315 5.877 10 M_EIC_00001 C11 C 0 9.874 1.197 7.023 11 M_EIC_00001 C12 C 0 10.306 0.296 8.176 12 M_EIC_00001 C13 C 0 11.459 0.283 8.808 13 M_EIC_00001 C14 C 0 12.656 1.135 8.461 14 M_EIC_00001 C15 C 0 13.874 0.227 8.125 15 M_EIC_00001 C16 C 0 15.130 1.073 7.853 16 M_EIC_00001 C17 C 0 16.339 0.171 7.508 17 M_EIC_00001 C18 C 0 17.621 0.977 7.271 18 M_EIC_00001 O1 O 0 -1.479 -0.368 8.687 19 M_EIC_00001 O2 O 0 -2.580 1.379 7.848 20 M_EIC_00001 H21 H 0 -0.539 1.755 6.496 21 M_EIC_00001 H22 H 0 0.057 2.131 8.149 22 M_EIC_00001 H31 H 0 1.114 -0.186 8.186 23 M_EIC_00001 H32 H 0 0.688 -0.328 6.446 24 M_EIC_00001 H41 H 0 1.954 1.774 5.986 25 M_EIC_00001 H42 H 0 2.416 1.858 7.720 26 M_EIC_00001 H51 H 0 3.137 -0.373 5.771 27 M_EIC_00001 H52 H 0 3.592 -0.299 7.507 28 M_EIC_00001 H61 H 0 4.386 1.716 5.350 29 M_EIC_00001 H62 H 0 4.835 1.800 7.087 30 M_EIC_00001 H71 H 0 5.631 -0.398 5.140 31 M_EIC_00001 H72 H 0 6.096 -0.289 6.872 32 M_EIC_00001 H81 H 0 6.801 1.744 4.714 33 M_EIC_00001 H82 H 0 7.304 1.793 6.438 34 M_EIC_00001 H91 H 0 8.185 -0.385 4.428 35 M_EIC_00001 H1O1 H 0 10.190 -0.387 5.518 36 M_EIC_00001 H111 H 0 9.030 1.829 7.338 37 M_EIC_00001 H112 H 0 10.714 1.835 6.712 38 M_EIC_00001 H121 H 0 9.573 -0.420 8.517 39 M_EIC_00001 H131 H 0 11.558 -0.394 9.643 40 M_EIC_00001 H141 H 0 12.416 1.762 7.589 41 M_EIC_00001 H142 H 0 12.905 1.778 9.318 42 M_EIC_00001 H151 H 0 13.642 -0.370 7.231 43 M_EIC_00001 H152 H 0 14.069 -0.444 8.974 44 M_EIC_00001 H161 H 0 14.933 1.750 7.009 45 M_EIC_00001 H162 H 0 15.367 1.665 8.750 46 M_EIC_00001 H171 H 0 16.106 -0.398 6.596 47 M_EIC_00001 H172 H 0 16.509 -0.526 8.342 48 M_EIC_00001 H181 H 0 18.447 0.292 7.030 49 M_EIC_00001 H182 H 0 17.467 1.674 6.434 50 M_EIC_00001 H183 H 0 17.870 1.546 8.180 51 M_EIC_00001 HO2 H 0 -3.322 0.933 8.240 52 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EIC_00001 C1 C2 SING 1 M_EIC_00001 C1 O1 DOUB 2 M_EIC_00001 C1 O2 SING 3 M_EIC_00001 C2 C3 SING 4 M_EIC_00001 C2 H21 SING 5 M_EIC_00001 C2 H22 SING 6 M_EIC_00001 C3 C4 SING 7 M_EIC_00001 C3 H31 SING 8 M_EIC_00001 C3 H32 SING 9 M_EIC_00001 C4 C5 SING 10 M_EIC_00001 C4 H41 SING 11 M_EIC_00001 C4 H42 SING 12 M_EIC_00001 C5 C6 SING 13 M_EIC_00001 C5 H51 SING 14 M_EIC_00001 C5 H52 SING 15 M_EIC_00001 C6 C7 SING 16 M_EIC_00001 C6 H61 SING 17 M_EIC_00001 C6 H62 SING 18 M_EIC_00001 C7 C8 SING 19 M_EIC_00001 C7 H71 SING 20 M_EIC_00001 C7 H72 SING 21 M_EIC_00001 C8 C9 SING 22 M_EIC_00001 C8 H81 SING 23 M_EIC_00001 C8 H82 SING 24 M_EIC_00001 C9 C10 DOUB 25 M_EIC_00001 C9 H91 SING 26 M_EIC_00001 C10 C11 SING 27 M_EIC_00001 C10 H1O1 SING 28 M_EIC_00001 C11 C12 SING 29 M_EIC_00001 C11 H111 SING 30 M_EIC_00001 C11 H112 SING 31 M_EIC_00001 C12 C13 DOUB 32 M_EIC_00001 C12 H121 SING 33 M_EIC_00001 C13 C14 SING 34 M_EIC_00001 C13 H131 SING 35 M_EIC_00001 C14 C15 SING 36 M_EIC_00001 C14 H141 SING 37 M_EIC_00001 C14 H142 SING 38 M_EIC_00001 C15 C16 SING 39 M_EIC_00001 C15 H151 SING 40 M_EIC_00001 C15 H152 SING 41 M_EIC_00001 C16 C17 SING 42 M_EIC_00001 C16 H161 SING 43 M_EIC_00001 C16 H162 SING 44 M_EIC_00001 C17 C18 SING 45 M_EIC_00001 C17 H171 SING 46 M_EIC_00001 C17 H172 SING 47 M_EIC_00001 C18 H181 SING 48 M_EIC_00001 C18 H182 SING 49 M_EIC_00001 C18 H183 SING 50 M_EIC_00001 O2 HO2 SING 51 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EIC_00001 SMILES 'CCCCCC=CCC=CCCCCCCCC(=O)O' M_EIC_00001 SMILES_CANONICAL 'CCCCC/C=C\C/C=C\CCCCCCCC(=O)O' M_EIC_00001 InChI ;InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- ; M_EIC_00001 InChIKey OYHQOLUKZRVURQ-HZJYTTRNSA-N # _pdbx_chem_comp_model_audit.model_id M_EIC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ELA_00001 # _pdbx_chem_comp_model.id M_ELA_00001 _pdbx_chem_comp_model.comp_id ELA # _pdbx_chem_comp_model_reference.model_id M_ELA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAZCET # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ELA_00001 experiment_temperature 120.0 M_ELA_00001 publication_doi 10.1107/S1600536805033040 M_ELA_00001 r_factor 10.24 M_ELA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ELA_00001 CA C 0 70.646 4.198 5.101 1 M_ELA_00001 C C 0 71.953 3.917 4.401 2 M_ELA_00001 O O 0 72.111 3.045 3.562 3 M_ELA_00001 C3 C 0 69.426 3.503 4.497 4 M_ELA_00001 C4 C 0 68.116 4.005 5.105 5 M_ELA_00001 C5 C 0 66.856 3.390 4.484 6 M_ELA_00001 C6 C 0 65.553 3.971 5.053 7 M_ELA_00001 C7 C 0 64.285 3.378 4.416 8 M_ELA_00001 C8 C 0 62.993 3.985 4.980 9 M_ELA_00001 C9 C 0 61.744 3.375 4.383 10 M_ELA_00001 C10 C 0 60.824 4.020 3.692 11 M_ELA_00001 C11 C 0 59.584 3.412 3.101 12 M_ELA_00001 C12 C 0 58.282 4.003 3.657 13 M_ELA_00001 C13 C 0 57.017 3.417 3.032 14 M_ELA_00001 C14 C 0 55.715 4.006 3.579 15 M_ELA_00001 C15 C 0 54.455 3.402 2.933 16 M_ELA_00001 C16 C 0 53.148 3.988 3.482 17 M_ELA_00001 C17 C 0 51.897 3.364 2.831 18 M_ELA_00001 C18 C 0 50.585 3.941 3.390 19 M_ELA_00001 OXT O 0 72.916 4.723 4.817 20 M_ELA_00001 HA1 H 0 70.733 3.921 6.047 21 M_ELA_00001 HA2 H 0 70.490 5.176 5.090 22 M_ELA_00001 H31 H 0 69.418 3.660 3.520 23 M_ELA_00001 H32 H 0 69.505 2.527 4.648 24 M_ELA_00001 H41 H 0 68.071 4.989 5.001 25 M_ELA_00001 H42 H 0 68.122 3.808 6.075 26 M_ELA_00001 H51 H 0 66.878 3.541 3.505 27 M_ELA_00001 H52 H 0 66.867 2.412 4.638 28 M_ELA_00001 H61 H 0 65.554 4.951 4.914 29 M_ELA_00001 H62 H 0 65.524 3.804 6.029 30 M_ELA_00001 H71 H 0 64.280 2.400 4.569 31 M_ELA_00001 H72 H 0 64.311 3.531 3.439 32 M_ELA_00001 H81 H 0 62.976 3.855 5.962 33 M_ELA_00001 H82 H 0 62.989 4.959 4.805 34 M_ELA_00001 H9 H 0 61.613 2.444 4.516 35 M_ELA_00001 H10 H 0 60.957 4.950 3.556 36 M_ELA_00001 H111 H 0 59.603 3.542 2.120 37 M_ELA_00001 H112 H 0 59.591 2.437 3.276 38 M_ELA_00001 H121 H 0 58.250 3.849 4.635 39 M_ELA_00001 H122 H 0 58.291 4.982 3.507 40 M_ELA_00001 H131 H 0 57.046 3.567 2.054 41 M_ELA_00001 H132 H 0 57.015 2.438 3.184 42 M_ELA_00001 H141 H 0 55.714 4.984 3.427 43 M_ELA_00001 H142 H 0 55.683 3.853 4.556 44 M_ELA_00001 H151 H 0 54.459 2.424 3.082 45 M_ELA_00001 H152 H 0 54.490 3.558 1.955 46 M_ELA_00001 H161 H 0 53.138 4.965 3.326 47 M_ELA_00001 H162 H 0 53.117 3.837 4.460 48 M_ELA_00001 H171 H 0 51.913 2.385 2.979 49 M_ELA_00001 H172 H 0 51.934 3.522 1.853 50 M_ELA_00001 H181 H 0 50.532 3.754 4.350 51 M_ELA_00001 H182 H 0 49.827 3.526 2.932 52 M_ELA_00001 H183 H 0 50.562 4.910 3.244 53 M_ELA_00001 HXT H 0 73.717 4.818 4.497 54 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ELA_00001 CA C SING 1 M_ELA_00001 CA C3 SING 2 M_ELA_00001 CA HA1 SING 3 M_ELA_00001 CA HA2 SING 4 M_ELA_00001 C O DOUB 5 M_ELA_00001 C OXT SING 6 M_ELA_00001 C3 C4 SING 7 M_ELA_00001 C3 H31 SING 8 M_ELA_00001 C3 H32 SING 9 M_ELA_00001 C4 C5 SING 10 M_ELA_00001 C4 H41 SING 11 M_ELA_00001 C4 H42 SING 12 M_ELA_00001 C5 C6 SING 13 M_ELA_00001 C5 H51 SING 14 M_ELA_00001 C5 H52 SING 15 M_ELA_00001 C6 C7 SING 16 M_ELA_00001 C6 H61 SING 17 M_ELA_00001 C6 H62 SING 18 M_ELA_00001 C7 C8 SING 19 M_ELA_00001 C7 H71 SING 20 M_ELA_00001 C7 H72 SING 21 M_ELA_00001 C8 C9 SING 22 M_ELA_00001 C8 H81 SING 23 M_ELA_00001 C8 H82 SING 24 M_ELA_00001 C9 C10 DOUB 25 M_ELA_00001 C9 H9 SING 26 M_ELA_00001 C10 C11 SING 27 M_ELA_00001 C10 H10 SING 28 M_ELA_00001 C11 C12 SING 29 M_ELA_00001 C11 H111 SING 30 M_ELA_00001 C11 H112 SING 31 M_ELA_00001 C12 C13 SING 32 M_ELA_00001 C12 H121 SING 33 M_ELA_00001 C12 H122 SING 34 M_ELA_00001 C13 C14 SING 35 M_ELA_00001 C13 H131 SING 36 M_ELA_00001 C13 H132 SING 37 M_ELA_00001 C14 C15 SING 38 M_ELA_00001 C14 H141 SING 39 M_ELA_00001 C14 H142 SING 40 M_ELA_00001 C15 C16 SING 41 M_ELA_00001 C15 H151 SING 42 M_ELA_00001 C15 H152 SING 43 M_ELA_00001 C16 C17 SING 44 M_ELA_00001 C16 H161 SING 45 M_ELA_00001 C16 H162 SING 46 M_ELA_00001 C17 C18 SING 47 M_ELA_00001 C17 H171 SING 48 M_ELA_00001 C17 H172 SING 49 M_ELA_00001 C18 H181 SING 50 M_ELA_00001 C18 H182 SING 51 M_ELA_00001 C18 H183 SING 52 M_ELA_00001 OXT HXT SING 53 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ELA_00001 SMILES 'CCCCCCCCC=CCCCCCCCC(=O)O' M_ELA_00001 SMILES_CANONICAL 'CCCCCCCC/C=C/CCCCCCCC(=O)O' M_ELA_00001 InChI ;InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ ; M_ELA_00001 InChIKey ZQPPMHVWECSIRJ-MDZDMXLPSA-N # _pdbx_chem_comp_model_audit.model_id M_ELA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EL_00001 # _pdbx_chem_comp_model.id M_EL_00001 _pdbx_chem_comp_model.comp_id EL # _pdbx_chem_comp_model_reference.model_id M_EL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EICGUA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EL_00001 experiment_temperature 295.0 M_EL_00001 publication_doi '10.1016/0022-2836(79)90514-X' M_EL_00001 r_factor 21.5 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EL_00001 C1 C 0 8.424 7.558 8.421 1 M_EL_00001 C2 C 0 8.455 8.873 8.851 2 M_EL_00001 C3 C 0 8.262 9.897 7.961 3 M_EL_00001 C4 C 0 8.050 9.672 6.608 4 M_EL_00001 C5 C 0 8.009 8.374 6.131 5 M_EL_00001 C6 C 0 8.203 7.306 7.085 6 M_EL_00001 N7 N 0 7.846 10.608 5.508 7 M_EL_00001 C8 C 0 7.664 9.813 4.268 8 M_EL_00001 C9 C 0 7.759 8.502 4.626 9 M_EL_00001 C10 C 0 7.424 10.203 2.988 10 M_EL_00001 C11 C 0 7.304 11.684 2.623 11 M_EL_00001 C12 C 0 7.275 9.263 1.964 12 M_EL_00001 C13 C 0 7.370 7.881 2.224 13 M_EL_00001 C14 C 0 7.617 7.520 3.628 14 M_EL_00001 C15 C 0 7.734 6.014 4.000 15 M_EL_00001 C16 C 0 7.045 9.620 0.638 16 M_EL_00001 C17 C 0 6.914 8.745 -0.349 17 M_EL_00001 N18 N 1 7.010 7.317 -0.103 18 M_EL_00001 C19 C 0 7.238 6.962 1.227 19 M_EL_00001 H1 H 0 8.569 6.746 9.119 20 M_EL_00001 H2 H 0 8.633 9.093 9.893 21 M_EL_00001 H3 H 0 8.274 10.914 8.325 22 M_EL_00001 H6 H 0 8.174 6.282 6.741 23 M_EL_00001 HN7 H 0 7.832 11.606 5.576 24 M_EL_00001 H111 H 0 6.910 12.243 3.484 25 M_EL_00001 H112 H 0 6.621 11.796 1.768 26 M_EL_00001 H113 H 0 8.296 12.077 2.353 27 M_EL_00001 H151 H 0 8.412 5.900 4.859 28 M_EL_00001 H152 H 0 8.134 5.454 3.141 29 M_EL_00001 H153 H 0 6.740 5.622 4.263 30 M_EL_00001 H16 H 0 6.968 10.671 0.400 31 M_EL_00001 H17 H 0 6.733 9.100 -1.353 32 M_EL_00001 H18 H 0 6.920 6.639 -0.833 33 M_EL_00001 H19 H 0 7.313 5.914 1.476 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EL_00001 C1 C2 DOUB 1 M_EL_00001 C1 C6 SING 2 M_EL_00001 C1 H1 SING 3 M_EL_00001 C2 C3 SING 4 M_EL_00001 C2 H2 SING 5 M_EL_00001 C3 C4 DOUB 6 M_EL_00001 C3 H3 SING 7 M_EL_00001 C4 C5 SING 8 M_EL_00001 C4 N7 SING 9 M_EL_00001 C5 C6 DOUB 10 M_EL_00001 C5 C9 SING 11 M_EL_00001 C6 H6 SING 12 M_EL_00001 N7 C8 SING 13 M_EL_00001 N7 HN7 SING 14 M_EL_00001 C8 C9 DOUB 15 M_EL_00001 C8 C10 SING 16 M_EL_00001 C9 C14 SING 17 M_EL_00001 C10 C11 SING 18 M_EL_00001 C10 C12 DOUB 19 M_EL_00001 C11 H111 SING 20 M_EL_00001 C11 H112 SING 21 M_EL_00001 C11 H113 SING 22 M_EL_00001 C12 C13 SING 23 M_EL_00001 C12 C16 SING 24 M_EL_00001 C13 C14 DOUB 25 M_EL_00001 C13 C19 SING 26 M_EL_00001 C14 C15 SING 27 M_EL_00001 C15 H151 SING 28 M_EL_00001 C15 H152 SING 29 M_EL_00001 C15 H153 SING 30 M_EL_00001 C16 C17 DOUB 31 M_EL_00001 C16 H16 SING 32 M_EL_00001 C17 N18 SING 33 M_EL_00001 C17 H17 SING 34 M_EL_00001 N18 C19 DOUB 35 M_EL_00001 N18 H18 SING 36 M_EL_00001 C19 H19 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EL_00001 SMILES 'Cc1c2cc[nH+]cc2c(c3c1[nH]c4c3cccc4)C' M_EL_00001 SMILES_CANONICAL 'Cc1c2cc[nH+]cc2c(c3c1[nH]c4c3cccc4)C' M_EL_00001 InChI ;InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3/p+1 ; M_EL_00001 InChIKey CTSPAMFJBXKSOY-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_EL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EMO_00001 # _pdbx_chem_comp_model.id M_EMO_00001 _pdbx_chem_comp_model.comp_id EMO # _pdbx_chem_comp_model_reference.model_id M_EMO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TEVVOG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EMO_00001 experiment_temperature 153.0 M_EMO_00001 publication_doi 10.1107/S1600536806049178 M_EMO_00001 r_factor 8.04 M_EMO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EMO_00001 C1 C 0 4.208 2.076 4.807 1 M_EMO_00001 O1 O 0 4.319 0.723 4.761 2 M_EMO_00001 C2 C 0 2.998 2.594 5.244 3 M_EMO_00001 C3 C 0 2.826 3.955 5.335 4 M_EMO_00001 O3 O 0 1.637 4.397 5.798 5 M_EMO_00001 C4 C 0 3.861 4.835 4.974 6 M_EMO_00001 C5 C 0 5.059 4.317 4.535 7 M_EMO_00001 C6 C 0 6.147 5.259 4.149 8 M_EMO_00001 O6 O 0 5.967 6.472 4.187 9 M_EMO_00001 C7 C 0 7.441 4.697 3.701 10 M_EMO_00001 C8 C 0 8.460 5.562 3.337 11 M_EMO_00001 C9 C 0 9.691 5.063 2.889 12 M_EMO_00001 C10 C 0 10.803 6.002 2.496 13 M_EMO_00001 C16 C 0 9.873 3.695 2.809 14 M_EMO_00001 C17 C 0 8.861 2.809 3.188 15 M_EMO_00001 O17 O 0 9.129 1.484 3.083 16 M_EMO_00001 C18 C 0 7.626 3.298 3.627 17 M_EMO_00001 C19 C 0 6.550 2.395 4.009 18 M_EMO_00001 O19 O 0 6.725 1.142 3.967 19 M_EMO_00001 C20 C 0 5.276 2.933 4.445 20 M_EMO_00001 HO1 H 0 5.087 0.515 4.490 21 M_EMO_00001 H2 H 0 2.289 2.008 5.481 22 M_EMO_00001 HO3 H 0 1.638 5.236 5.817 23 M_EMO_00001 H4 H 0 3.736 5.775 5.031 24 M_EMO_00001 H8 H 0 8.323 6.501 3.392 25 M_EMO_00001 H101 H 0 11.580 5.846 3.073 26 M_EMO_00001 H102 H 0 10.500 6.927 2.598 27 M_EMO_00001 H103 H 0 11.053 5.840 1.562 28 M_EMO_00001 H16 H 0 10.700 3.351 2.492 29 M_EMO_00001 H17 H 0 8.456 1.043 3.325 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EMO_00001 C1 O1 SING 1 M_EMO_00001 C1 C2 DOUB 2 M_EMO_00001 C1 C20 SING 3 M_EMO_00001 O1 HO1 SING 4 M_EMO_00001 C2 C3 SING 5 M_EMO_00001 C2 H2 SING 6 M_EMO_00001 C3 O3 SING 7 M_EMO_00001 C3 C4 DOUB 8 M_EMO_00001 O3 HO3 SING 9 M_EMO_00001 C4 C5 SING 10 M_EMO_00001 C4 H4 SING 11 M_EMO_00001 C5 C6 SING 12 M_EMO_00001 C5 C20 DOUB 13 M_EMO_00001 C6 O6 DOUB 14 M_EMO_00001 C6 C7 SING 15 M_EMO_00001 C7 C8 DOUB 16 M_EMO_00001 C7 C18 SING 17 M_EMO_00001 C8 C9 SING 18 M_EMO_00001 C8 H8 SING 19 M_EMO_00001 C9 C10 SING 20 M_EMO_00001 C9 C16 DOUB 21 M_EMO_00001 C10 H101 SING 22 M_EMO_00001 C10 H102 SING 23 M_EMO_00001 C10 H103 SING 24 M_EMO_00001 C16 C17 SING 25 M_EMO_00001 C16 H16 SING 26 M_EMO_00001 C17 O17 SING 27 M_EMO_00001 C17 C18 DOUB 28 M_EMO_00001 O17 H17 SING 29 M_EMO_00001 C18 C19 SING 30 M_EMO_00001 C19 O19 DOUB 31 M_EMO_00001 C19 C20 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EMO_00001 SMILES 'Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O' M_EMO_00001 SMILES_CANONICAL 'Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O' M_EMO_00001 InChI ;InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 ; M_EMO_00001 InChIKey RHMXXJGYXNZAPX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EMO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EMR_00001 # _pdbx_chem_comp_model.id M_EMR_00001 _pdbx_chem_comp_model.comp_id EMR # _pdbx_chem_comp_model_reference.model_id M_EMR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WISZEF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EMR_00001 experiment_temperature 198.0 M_EMR_00001 publication_doi 10.1007/s10847-012-0213-x M_EMR_00001 r_factor 5.82 M_EMR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EMR_00001 O1 O 0 4.427 5.233 5.277 1 M_EMR_00001 C2 C 0 3.187 5.092 4.603 2 M_EMR_00001 C3 C 0 2.515 6.378 4.361 3 M_EMR_00001 N4 N 0 3.365 7.257 3.602 4 M_EMR_00001 C5 C 0 4.643 7.393 4.283 5 M_EMR_00001 C6 C 0 5.259 6.072 4.522 6 M_EMR_00001 "C1'" C 0 2.702 8.548 3.356 7 M_EMR_00001 "C2'" C 0 3.316 9.283 2.207 8 M_EMR_00001 "N2'" N 0 3.259 8.466 0.964 9 M_EMR_00001 H21 H 0 3.341 4.641 3.736 10 M_EMR_00001 H22 H 0 2.591 4.514 5.143 11 M_EMR_00001 H31 H 0 2.289 6.801 5.226 12 M_EMR_00001 H32 H 0 1.672 6.223 3.866 13 M_EMR_00001 H51 H 0 4.508 7.856 5.147 14 M_EMR_00001 H52 H 0 5.253 7.946 3.732 15 M_EMR_00001 H61 H 0 5.454 5.640 3.653 16 M_EMR_00001 H62 H 0 6.117 6.194 4.999 17 M_EMR_00001 "H1'1" H 0 2.765 9.107 4.172 18 M_EMR_00001 "H1'2" H 0 1.743 8.392 3.169 19 M_EMR_00001 "H2'1" H 0 4.259 9.495 2.418 20 M_EMR_00001 "H2'2" H 0 2.833 10.135 2.064 21 M_EMR_00001 HN21 H 0 2.896 7.665 0.979 22 M_EMR_00001 HN22 H 0 3.588 8.785 0.213 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EMR_00001 O1 C2 SING 1 M_EMR_00001 O1 C6 SING 2 M_EMR_00001 C2 C3 SING 3 M_EMR_00001 C2 H21 SING 4 M_EMR_00001 C2 H22 SING 5 M_EMR_00001 C3 N4 SING 6 M_EMR_00001 C3 H31 SING 7 M_EMR_00001 C3 H32 SING 8 M_EMR_00001 N4 C5 SING 9 M_EMR_00001 N4 "C1'" SING 10 M_EMR_00001 C5 C6 SING 11 M_EMR_00001 C5 H51 SING 12 M_EMR_00001 C5 H52 SING 13 M_EMR_00001 C6 H61 SING 14 M_EMR_00001 C6 H62 SING 15 M_EMR_00001 "C1'" "C2'" SING 16 M_EMR_00001 "C1'" "H1'1" SING 17 M_EMR_00001 "C1'" "H1'2" SING 18 M_EMR_00001 "C2'" "N2'" SING 19 M_EMR_00001 "C2'" "H2'1" SING 20 M_EMR_00001 "C2'" "H2'2" SING 21 M_EMR_00001 "N2'" HN21 SING 22 M_EMR_00001 "N2'" HN22 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EMR_00001 SMILES C1COCCN1CCN M_EMR_00001 SMILES_CANONICAL C1COCCN1CCN M_EMR_00001 InChI InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2 M_EMR_00001 InChIKey RWIVICVCHVMHMU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EMR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EMU_00001 # _pdbx_chem_comp_model.id M_EMU_00001 _pdbx_chem_comp_model.comp_id EMU # _pdbx_chem_comp_model_reference.model_id M_EMU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CATBII # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EMU_00001 experiment_temperature 295.0 M_EMU_00001 publication_doi 10.1107/S0108270183009208 M_EMU_00001 r_factor 6.1 M_EMU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EMU_00001 N1 N 0 0.810 0.454 10.715 1 M_EMU_00001 C2 C 0 1.795 1.326 10.965 2 M_EMU_00001 N3 N 0 2.470 1.544 12.089 3 M_EMU_00001 C4 C 0 2.027 0.735 13.077 4 M_EMU_00001 C5 C 0 0.995 -0.196 12.973 5 M_EMU_00001 C6 C 0 0.390 -0.343 11.724 6 M_EMU_00001 C9 C 0 -1.112 -1.459 10.146 7 M_EMU_00001 N7 N 0 0.816 -0.848 14.189 8 M_EMU_00001 C8 C 0 1.727 -0.310 14.974 9 M_EMU_00001 N9 N 0 2.487 0.650 14.351 10 M_EMU_00001 C10 C 0 -0.240 -2.363 9.312 11 M_EMU_00001 C11 C 0 -0.124 -3.703 9.635 12 M_EMU_00001 C12 C 0 0.692 -4.556 8.910 13 M_EMU_00001 C13 C 0 1.402 -4.047 7.841 14 M_EMU_00001 C14 C 0 1.288 -2.725 7.510 15 M_EMU_00001 C15 C 0 0.475 -1.871 8.254 16 M_EMU_00001 N10 N 0 -0.586 -1.243 11.484 17 M_EMU_00001 H2 H 0 2.066 1.835 10.217 18 M_EMU_00001 H9C1 H 0 -1.224 -0.558 9.752 19 M_EMU_00001 H9C2 H 0 -1.982 -1.896 10.230 20 M_EMU_00001 H8 H 0 1.883 -0.550 15.953 21 M_EMU_00001 H9 H 0 3.152 1.211 14.792 22 M_EMU_00001 H11 H 0 -0.652 -4.047 10.422 23 M_EMU_00001 H12 H 0 0.737 -5.536 9.165 24 M_EMU_00001 H13 H 0 1.999 -4.673 7.362 25 M_EMU_00001 H14 H 0 1.742 -2.283 6.829 26 M_EMU_00001 H15 H 0 0.415 -0.914 8.018 27 M_EMU_00001 H10 H 0 -0.958 -1.741 12.156 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EMU_00001 N1 C2 SING 1 M_EMU_00001 N1 C6 DOUB 2 M_EMU_00001 C2 N3 DOUB 3 M_EMU_00001 C2 H2 SING 4 M_EMU_00001 N3 C4 SING 5 M_EMU_00001 C4 C5 DOUB 6 M_EMU_00001 C4 N9 SING 7 M_EMU_00001 C5 C6 SING 8 M_EMU_00001 C5 N7 SING 9 M_EMU_00001 C6 N10 SING 10 M_EMU_00001 C9 C10 SING 11 M_EMU_00001 C9 N10 SING 12 M_EMU_00001 C9 H9C1 SING 13 M_EMU_00001 C9 H9C2 SING 14 M_EMU_00001 N7 C8 DOUB 15 M_EMU_00001 C8 N9 SING 16 M_EMU_00001 C8 H8 SING 17 M_EMU_00001 N9 H9 SING 18 M_EMU_00001 C10 C11 SING 19 M_EMU_00001 C10 C15 DOUB 20 M_EMU_00001 C11 C12 DOUB 21 M_EMU_00001 C11 H11 SING 22 M_EMU_00001 C12 C13 SING 23 M_EMU_00001 C12 H12 SING 24 M_EMU_00001 C13 C14 DOUB 25 M_EMU_00001 C13 H13 SING 26 M_EMU_00001 C14 C15 SING 27 M_EMU_00001 C14 H14 SING 28 M_EMU_00001 C15 H15 SING 29 M_EMU_00001 N10 H10 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EMU_00001 SMILES 'c1ccc(cc1)CNc2c3c([nH]cn3)ncn2' M_EMU_00001 SMILES_CANONICAL 'c1ccc(cc1)CNc2c3c([nH]cn3)ncn2' M_EMU_00001 InChI ;InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) ; M_EMU_00001 InChIKey NWBJYWHLCVSVIJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EMU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ENL_00001 # _pdbx_chem_comp_model.id M_ENL_00001 _pdbx_chem_comp_model.comp_id ENL # _pdbx_chem_comp_model_reference.model_id M_ENL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FOVWIX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ENL_00001 experiment_temperature 296.0 M_ENL_00001 publication_doi 10.1107/S1600536809021825 M_ENL_00001 r_factor 4.6 M_ENL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ENL_00001 O2 O 0 -2.625 -5.302 -0.049 1 M_ENL_00001 C8 C 0 -3.799 -5.071 0.090 2 M_ENL_00001 O5 O 0 -4.753 -5.888 -0.294 3 M_ENL_00001 C4 C 0 -4.333 -3.774 0.642 4 M_ENL_00001 C6 C 0 -3.996 -2.628 -0.347 5 M_ENL_00001 C5 C 0 -4.838 -1.399 -0.002 6 M_ENL_00001 O1 O 0 -2.677 -2.245 0.060 7 M_ENL_00001 C3 C 0 -3.614 -3.255 1.922 8 M_ENL_00001 C7 C 0 -2.663 -4.249 2.539 9 M_ENL_00001 O4 O 0 -3.046 -5.317 2.966 10 M_ENL_00001 O3 O 0 -1.416 -3.852 2.633 11 M_ENL_00001 C2 C 0 -3.013 -1.940 1.421 12 M_ENL_00001 C1 C 0 -4.138 -0.906 1.271 13 M_ENL_00001 HO5 H 0 -4.420 -6.575 -0.593 14 M_ENL_00001 H4 H 0 -5.300 -3.833 0.788 15 M_ENL_00001 H6 H 0 -4.055 -2.893 -1.289 16 M_ENL_00001 H5 H 0 -4.803 -0.735 -0.708 17 M_ENL_00001 H5A H 0 -5.762 -1.636 0.169 18 M_ENL_00001 H3 H 0 -4.299 -3.039 2.587 19 M_ENL_00001 HO3 H 0 -0.973 -4.432 3.008 20 M_ENL_00001 H2 H 0 -2.254 -1.623 1.955 21 M_ENL_00001 H1 H 0 -4.737 -0.919 2.033 22 M_ENL_00001 H1A H 0 -3.784 -0.011 1.157 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ENL_00001 O2 C8 DOUB 1 M_ENL_00001 C8 O5 SING 2 M_ENL_00001 C8 C4 SING 3 M_ENL_00001 C4 C6 SING 4 M_ENL_00001 C4 C3 SING 5 M_ENL_00001 C6 C5 SING 6 M_ENL_00001 C6 O1 SING 7 M_ENL_00001 C5 C1 SING 8 M_ENL_00001 O1 C2 SING 9 M_ENL_00001 C3 C7 SING 10 M_ENL_00001 C3 C2 SING 11 M_ENL_00001 C7 O4 DOUB 12 M_ENL_00001 C7 O3 SING 13 M_ENL_00001 C2 C1 SING 14 M_ENL_00001 O5 HO5 SING 15 M_ENL_00001 C4 H4 SING 16 M_ENL_00001 C6 H6 SING 17 M_ENL_00001 C5 H5 SING 18 M_ENL_00001 C5 H5A SING 19 M_ENL_00001 C3 H3 SING 20 M_ENL_00001 O3 HO3 SING 21 M_ENL_00001 C2 H2 SING 22 M_ENL_00001 C1 H1 SING 23 M_ENL_00001 C1 H1A SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ENL_00001 SMILES 'C1CC2C(C(C1O2)C(=O)O)C(=O)O' M_ENL_00001 SMILES_CANONICAL 'C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)O)C(=O)O' M_ENL_00001 InChI ;InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6+ ; M_ENL_00001 InChIKey GXEKYRXVRROBEV-FBXFSONDSA-N # _pdbx_chem_comp_model_audit.model_id M_ENL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EOH_00001 # _pdbx_chem_comp_model.id M_EOH_00001 _pdbx_chem_comp_model.comp_id EOH # _pdbx_chem_comp_model_reference.model_id M_EOH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEFYEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EOH_00001 experiment_temperature 295.0 M_EOH_00001 publication_doi 10.1021/ja00163a027 M_EOH_00001 r_factor 1.2 M_EOH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EOH_00001 C1 C 0 4.736 6.518 1.918 1 M_EOH_00001 C2 C 0 3.757 6.110 2.954 2 M_EOH_00001 O O 0 6.002 5.822 1.915 3 M_EOH_00001 H11 H 0 4.915 7.443 2.039 4 M_EOH_00001 H12 H 0 4.330 6.381 1.070 5 M_EOH_00001 H21 H 0 4.200 6.044 3.792 6 M_EOH_00001 H22 H 0 3.386 5.269 2.719 7 M_EOH_00001 H23 H 0 3.068 6.761 3.007 8 M_EOH_00001 HO H 0 6.437 5.954 2.748 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EOH_00001 C1 C2 SING 1 M_EOH_00001 C1 O SING 2 M_EOH_00001 C1 H11 SING 3 M_EOH_00001 C1 H12 SING 4 M_EOH_00001 C2 H21 SING 5 M_EOH_00001 C2 H22 SING 6 M_EOH_00001 C2 H23 SING 7 M_EOH_00001 O HO SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EOH_00001 SMILES CCO M_EOH_00001 SMILES_CANONICAL CCO M_EOH_00001 InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 M_EOH_00001 InChIKey LFQSCWFLJHTTHZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EOH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EOL_00001 # _pdbx_chem_comp_model.id M_EOL_00001 _pdbx_chem_comp_model.comp_id EOL # _pdbx_chem_comp_model_reference.model_id M_EOL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NIKPAY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EOL_00001 experiment_temperature 295.0 M_EOL_00001 publication_doi 10.1021/ic971259u M_EOL_00001 r_factor 7.83 M_EOL_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EOL_00001 C1 C 0 5.022 7.986 -6.766 1 M_EOL_00001 O1 O 0 6.022 10.522 -9.230 2 M_EOL_00001 C2 C 0 4.819 6.831 -7.618 3 M_EOL_00001 O2 O 0 5.632 10.384 -6.652 4 M_EOL_00001 C3 C 0 5.390 9.237 -7.321 5 M_EOL_00001 C4 C 0 5.058 7.096 -8.927 6 M_EOL_00001 C5 C 0 5.641 9.305 -8.720 7 M_EOL_00001 C6 C 0 5.418 8.271 -9.515 8 M_EOL_00001 C7 C 0 4.446 5.487 -7.016 9 M_EOL_00001 C8 C 0 4.091 5.471 -5.645 10 M_EOL_00001 C9 C 0 2.938 5.146 -5.841 11 M_EOL_00001 C10 C 0 5.316 10.415 -5.225 12 M_EOL_00001 H1 H 0 4.910 7.905 -5.847 13 M_EOL_00001 HO1 H 0 6.136 11.142 -8.519 14 M_EOL_00001 H4 H 0 4.963 6.373 -9.504 15 M_EOL_00001 H6 H 0 5.503 8.344 -10.437 16 M_EOL_00001 H7 H 0 5.308 4.816 -7.143 17 M_EOL_00001 H7A H 0 3.589 5.096 -7.585 18 M_EOL_00001 H8 H 0 4.649 5.676 -4.744 19 M_EOL_00001 H9 H 0 2.584 4.990 -6.850 20 M_EOL_00001 H9A H 0 2.265 5.012 -5.007 21 M_EOL_00001 H10 H 0 5.903 9.645 -4.703 22 M_EOL_00001 H10A H 0 4.243 10.218 -5.083 23 M_EOL_00001 H10B H 0 5.564 11.405 -4.816 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EOL_00001 C1 C2 DOUB 1 M_EOL_00001 C1 C3 SING 2 M_EOL_00001 O1 C5 SING 3 M_EOL_00001 C2 C4 SING 4 M_EOL_00001 C2 C7 SING 5 M_EOL_00001 O2 C3 SING 6 M_EOL_00001 O2 C10 SING 7 M_EOL_00001 C3 C5 DOUB 8 M_EOL_00001 C4 C6 DOUB 9 M_EOL_00001 C5 C6 SING 10 M_EOL_00001 C7 C8 SING 11 M_EOL_00001 C8 C9 DOUB 12 M_EOL_00001 C1 H1 SING 13 M_EOL_00001 O1 HO1 SING 14 M_EOL_00001 C4 H4 SING 15 M_EOL_00001 C6 H6 SING 16 M_EOL_00001 C7 H7 SING 17 M_EOL_00001 C7 H7A SING 18 M_EOL_00001 C8 H8 SING 19 M_EOL_00001 C9 H9 SING 20 M_EOL_00001 C9 H9A SING 21 M_EOL_00001 C10 H10 SING 22 M_EOL_00001 C10 H10A SING 23 M_EOL_00001 C10 H10B SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EOL_00001 SMILES 'COc1cc(ccc1O)CC=C' M_EOL_00001 SMILES_CANONICAL 'COc1cc(ccc1O)CC=C' M_EOL_00001 InChI 'InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3' M_EOL_00001 InChIKey RRAFCDWBNXTKKO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EOL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EPB_00001 # _pdbx_chem_comp_model.id M_EPB_00001 _pdbx_chem_comp_model.comp_id EPB # _pdbx_chem_comp_model_reference.model_id M_EPB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAPDOI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EPB_00001 experiment_temperature 293.0 M_EPB_00001 publication_doi None M_EPB_00001 r_factor 5.46 M_EPB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EPB_00001 O16 O 0 11.001 15.389 9.407 1 M_EPB_00001 C51 C 0 11.039 14.024 15.073 2 M_EPB_00001 O41 O 0 9.134 12.612 14.419 3 M_EPB_00001 C5 C 0 9.811 13.899 14.236 4 M_EPB_00001 C4 C 0 9.813 12.888 13.161 5 M_EPB_00001 C16 C 0 10.079 15.750 10.090 6 M_EPB_00001 O1 O 0 9.311 14.939 10.825 7 M_EPB_00001 C2 C 0 9.581 13.494 10.702 8 M_EPB_00001 C3 C 0 8.933 12.870 11.924 9 M_EPB_00001 C20 C 0 9.033 12.925 9.432 10 M_EPB_00001 C21 C 0 9.688 11.620 9.048 11 M_EPB_00001 C22 C 0 8.065 13.484 8.747 12 M_EPB_00001 C23 C 0 7.393 13.063 7.513 13 M_EPB_00001 N26 N 0 6.709 14.014 6.787 14 M_EPB_00001 C25 C 0 6.168 13.542 5.709 15 M_EPB_00001 C27 C 0 5.405 14.331 4.702 16 M_EPB_00001 C24 C 0 7.308 11.812 6.926 17 M_EPB_00001 S1 S 0 6.432 11.849 5.505 18 M_EPB_00001 C15 C 0 9.594 17.182 10.196 19 M_EPB_00001 C14 C 0 10.704 18.184 10.062 20 M_EPB_00001 O14 O 0 11.485 18.064 11.224 21 M_EPB_00001 C13 C 0 10.311 19.693 9.797 22 M_EPB_00001 C29 C 0 11.591 20.417 9.392 23 M_EPB_00001 C30 C 0 9.301 19.789 8.653 24 M_EPB_00001 C12 C 0 9.741 20.353 11.069 25 M_EPB_00001 O12 O 0 10.368 21.260 11.613 26 M_EPB_00001 C11 C 0 8.374 20.031 11.633 27 M_EPB_00001 C28 C 0 7.362 21.077 11.117 28 M_EPB_00001 C10 C 0 8.379 20.030 13.179 29 M_EPB_00001 O10 O 0 7.082 19.856 13.715 30 M_EPB_00001 C9 C 0 9.288 18.978 13.816 31 M_EPB_00001 C91 C 0 9.705 19.415 15.210 32 M_EPB_00001 C8 C 0 8.615 17.592 13.847 33 M_EPB_00001 C7 C 0 9.588 16.443 14.034 34 M_EPB_00001 C6 C 0 8.889 15.097 14.228 35 M_EPB_00001 H511 H 0 11.211 13.189 15.513 36 M_EPB_00001 H512 H 0 11.786 14.251 14.514 37 M_EPB_00001 H513 H 0 10.909 14.711 15.728 38 M_EPB_00001 H4 H 0 10.667 12.417 13.052 39 M_EPB_00001 H3 H 0 10.549 13.342 10.735 40 M_EPB_00001 H31 H 0 8.111 13.347 12.119 41 M_EPB_00001 H32 H 0 8.699 11.952 11.719 42 M_EPB_00001 H211 H 0 9.027 10.923 9.033 43 M_EPB_00001 H212 H 0 10.086 11.703 8.180 44 M_EPB_00001 H213 H 0 10.366 11.401 9.693 45 M_EPB_00001 H22 H 0 7.751 14.284 9.104 46 M_EPB_00001 H271 H 0 4.645 14.739 5.125 47 M_EPB_00001 H272 H 0 5.972 15.015 4.336 48 M_EPB_00001 H273 H 0 5.108 13.751 3.999 49 M_EPB_00001 H24 H 0 7.692 11.043 7.280 50 M_EPB_00001 H151 H 0 9.159 17.307 11.054 51 M_EPB_00001 H152 H 0 8.935 17.345 9.503 52 M_EPB_00001 H14 H 0 11.261 17.895 9.309 53 M_EPB_00001 H2 H 0 12.107 18.597 11.192 54 M_EPB_00001 H291 H 0 12.231 20.361 10.105 55 M_EPB_00001 H292 H 0 11.393 21.340 9.212 56 M_EPB_00001 H293 H 0 11.955 20.007 8.603 57 M_EPB_00001 H301 H 0 9.110 20.711 8.471 58 M_EPB_00001 H302 H 0 9.668 19.376 7.867 59 M_EPB_00001 H303 H 0 8.491 19.338 8.901 60 M_EPB_00001 H11 H 0 8.102 19.144 11.317 61 M_EPB_00001 H281 H 0 6.490 20.878 11.469 62 M_EPB_00001 H282 H 0 7.335 21.051 10.158 63 M_EPB_00001 H283 H 0 7.630 21.952 11.408 64 M_EPB_00001 H1 H 0 8.700 20.908 13.472 65 M_EPB_00001 H10 H 0 6.575 20.411 13.389 66 M_EPB_00001 H9 H 0 10.097 18.907 13.267 67 M_EPB_00001 H911 H 0 10.180 20.247 15.154 68 M_EPB_00001 H912 H 0 8.925 19.527 15.756 69 M_EPB_00001 H913 H 0 10.275 18.747 15.597 70 M_EPB_00001 H81 H 0 7.967 17.575 14.567 71 M_EPB_00001 H82 H 0 8.132 17.462 13.014 72 M_EPB_00001 H71 H 0 10.165 16.389 13.255 73 M_EPB_00001 H72 H 0 10.145 16.624 14.805 74 M_EPB_00001 H61 H 0 8.404 15.119 15.068 75 M_EPB_00001 H62 H 0 8.238 14.981 13.518 76 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EPB_00001 O16 C16 DOUB 1 M_EPB_00001 C51 C5 SING 2 M_EPB_00001 C51 H511 SING 3 M_EPB_00001 C51 H512 SING 4 M_EPB_00001 C51 H513 SING 5 M_EPB_00001 O41 C5 SING 6 M_EPB_00001 O41 C4 SING 7 M_EPB_00001 C5 C4 SING 8 M_EPB_00001 C5 C6 SING 9 M_EPB_00001 C4 C3 SING 10 M_EPB_00001 C4 H4 SING 11 M_EPB_00001 C16 O1 SING 12 M_EPB_00001 C16 C15 SING 13 M_EPB_00001 O1 C2 SING 14 M_EPB_00001 C2 C3 SING 15 M_EPB_00001 C2 C20 SING 16 M_EPB_00001 C2 H3 SING 17 M_EPB_00001 C3 H31 SING 18 M_EPB_00001 C3 H32 SING 19 M_EPB_00001 C20 C21 SING 20 M_EPB_00001 C20 C22 DOUB 21 M_EPB_00001 C21 H211 SING 22 M_EPB_00001 C21 H212 SING 23 M_EPB_00001 C21 H213 SING 24 M_EPB_00001 C22 C23 SING 25 M_EPB_00001 C22 H22 SING 26 M_EPB_00001 C23 N26 SING 27 M_EPB_00001 C23 C24 DOUB 28 M_EPB_00001 N26 C25 DOUB 29 M_EPB_00001 C25 C27 SING 30 M_EPB_00001 C25 S1 SING 31 M_EPB_00001 C27 H271 SING 32 M_EPB_00001 C27 H272 SING 33 M_EPB_00001 C27 H273 SING 34 M_EPB_00001 C24 S1 SING 35 M_EPB_00001 C24 H24 SING 36 M_EPB_00001 C15 C14 SING 37 M_EPB_00001 C15 H151 SING 38 M_EPB_00001 C15 H152 SING 39 M_EPB_00001 C14 O14 SING 40 M_EPB_00001 C14 C13 SING 41 M_EPB_00001 C14 H14 SING 42 M_EPB_00001 O14 H2 SING 43 M_EPB_00001 C13 C29 SING 44 M_EPB_00001 C13 C30 SING 45 M_EPB_00001 C13 C12 SING 46 M_EPB_00001 C29 H291 SING 47 M_EPB_00001 C29 H292 SING 48 M_EPB_00001 C29 H293 SING 49 M_EPB_00001 C30 H301 SING 50 M_EPB_00001 C30 H302 SING 51 M_EPB_00001 C30 H303 SING 52 M_EPB_00001 C12 O12 DOUB 53 M_EPB_00001 C12 C11 SING 54 M_EPB_00001 C11 C28 SING 55 M_EPB_00001 C11 C10 SING 56 M_EPB_00001 C11 H11 SING 57 M_EPB_00001 C28 H281 SING 58 M_EPB_00001 C28 H282 SING 59 M_EPB_00001 C28 H283 SING 60 M_EPB_00001 C10 O10 SING 61 M_EPB_00001 C10 C9 SING 62 M_EPB_00001 C10 H1 SING 63 M_EPB_00001 O10 H10 SING 64 M_EPB_00001 C9 C91 SING 65 M_EPB_00001 C9 C8 SING 66 M_EPB_00001 C9 H9 SING 67 M_EPB_00001 C91 H911 SING 68 M_EPB_00001 C91 H912 SING 69 M_EPB_00001 C91 H913 SING 70 M_EPB_00001 C8 C7 SING 71 M_EPB_00001 C8 H81 SING 72 M_EPB_00001 C8 H82 SING 73 M_EPB_00001 C7 C6 SING 74 M_EPB_00001 C7 H71 SING 75 M_EPB_00001 C7 H72 SING 76 M_EPB_00001 C6 H61 SING 77 M_EPB_00001 C6 H62 SING 78 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EPB_00001 SMILES 'Cc1nc(cs1)C=C(C)C2CC3C(O3)(CCCC(C(C(C(=O)C(C(CC(=O)O2)O)(C)C)C)O)C)C' M_EPB_00001 SMILES_CANONICAL ;Cc1nc(cs1)/C=C(\C)/[C@@H]2C[C@H]3[C@](O3)(CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C)C ; M_EPB_00001 InChI ;InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 ; M_EPB_00001 InChIKey QXRSDHAAWVKZLJ-PVYNADRNSA-N # _pdbx_chem_comp_model_audit.model_id M_EPB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EP_00001 # _pdbx_chem_comp_model.id M_EP_00001 _pdbx_chem_comp_model.comp_id EP # _pdbx_chem_comp_model_reference.model_id M_EP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAPDIC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EP_00001 experiment_temperature 293.0 M_EP_00001 publication_doi None M_EP_00001 r_factor 5.37 M_EP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EP_00001 C13 C 0 7.648 -6.833 6.339 1 M_EP_00001 S1 S 0 6.446 -6.951 5.158 2 M_EP_00001 C15 C 0 5.931 -5.356 5.553 3 M_EP_00001 C16 C 0 4.835 -4.690 4.854 4 M_EP_00001 N20 N 0 6.634 -4.794 6.513 5 M_EP_00001 C12 C 0 7.636 -5.636 6.982 6 M_EP_00001 C10 C 0 8.429 -5.153 8.094 7 M_EP_00001 C5 C 0 9.596 -5.587 8.581 8 M_EP_00001 C6 C 0 10.355 -6.727 8.017 9 M_EP_00001 C3 C 0 10.175 -5.019 9.833 10 M_EP_00001 C21 C 0 9.594 -5.676 11.064 11 M_EP_00001 C24 C 0 10.396 -5.540 12.318 12 M_EP_00001 O26 O 0 9.696 -5.841 13.554 13 M_EP_00001 C27 C 0 10.259 -4.519 13.355 14 M_EP_00001 C32 C 0 9.281 -3.363 13.302 15 M_EP_00001 C35 C 0 10.005 -2.013 13.136 16 M_EP_00001 C38 C 0 9.038 -0.878 12.943 17 M_EP_00001 C41 C 0 9.696 0.505 12.857 18 M_EP_00001 C43 C 0 10.070 1.005 14.241 19 M_EP_00001 C47 C 0 8.785 1.538 12.169 20 M_EP_00001 O49 O 0 7.467 1.355 12.698 21 M_EP_00001 C51 C 0 8.773 1.502 10.633 22 M_EP_00001 C53 C 0 7.778 2.534 10.080 23 M_EP_00001 C57 C 0 10.156 1.830 10.080 24 M_EP_00001 O58 O 0 10.774 2.704 10.619 25 M_EP_00001 C59 C 0 10.713 1.162 8.803 26 M_EP_00001 C64 C 0 9.683 1.200 7.663 27 M_EP_00001 C60 C 0 11.974 1.898 8.374 28 M_EP_00001 C68 C 0 11.151 -0.335 9.082 29 M_EP_00001 O70 O 0 11.981 -0.428 10.197 30 M_EP_00001 C72 C 0 10.022 -1.350 9.304 31 M_EP_00001 C75 C 0 10.545 -2.757 9.120 32 M_EP_00001 O2 O 0 9.890 -3.592 9.980 33 M_EP_00001 O76 O 0 11.362 -3.125 8.329 34 M_EP_00001 H13 H 0 8.252 -7.514 6.527 35 M_EP_00001 H161 H 0 4.153 -4.451 5.485 36 M_EP_00001 H162 H 0 5.165 -3.899 4.422 37 M_EP_00001 H163 H 0 4.468 -5.285 4.196 38 M_EP_00001 H10 H 0 8.066 -4.424 8.544 39 M_EP_00001 H61 H 0 9.817 -7.520 8.059 40 M_EP_00001 H62 H 0 10.581 -6.539 7.103 41 M_EP_00001 H63 H 0 11.159 -6.857 8.525 42 M_EP_00001 H3 H 0 11.146 -5.153 9.826 43 M_EP_00001 H211 H 0 8.716 -5.298 11.225 44 M_EP_00001 H212 H 0 9.476 -6.620 10.880 45 M_EP_00001 H24 H 0 11.292 -5.934 12.262 46 M_EP_00001 H27 H 0 11.077 -4.340 13.866 47 M_EP_00001 H321 H 0 8.672 -3.494 12.558 48 M_EP_00001 H322 H 0 8.758 -3.349 14.118 49 M_EP_00001 H351 H 0 10.544 -1.842 13.924 50 M_EP_00001 H352 H 0 10.599 -2.062 12.372 51 M_EP_00001 H381 H 0 8.535 -1.033 12.127 52 M_EP_00001 H382 H 0 8.408 -0.877 13.679 53 M_EP_00001 H41 H 0 10.516 0.422 12.327 54 M_EP_00001 H431 H 0 9.280 1.070 14.782 55 M_EP_00001 H432 H 0 10.687 0.391 14.647 56 M_EP_00001 H433 H 0 10.480 1.870 14.169 57 M_EP_00001 H47 H 0 9.092 2.429 12.442 58 M_EP_00001 H49 H 0 6.937 1.261 12.080 59 M_EP_00001 H51 H 0 8.509 0.607 10.334 60 M_EP_00001 H531 H 0 6.899 2.345 10.418 61 M_EP_00001 H532 H 0 7.770 2.490 9.122 62 M_EP_00001 H533 H 0 8.044 3.415 10.358 63 M_EP_00001 H641 H 0 8.888 0.735 7.933 64 M_EP_00001 H642 H 0 10.052 0.777 6.884 65 M_EP_00001 H643 H 0 9.467 2.112 7.457 66 M_EP_00001 H601 H 0 12.342 1.475 7.595 67 M_EP_00001 H602 H 0 11.758 2.810 8.168 68 M_EP_00001 H603 H 0 12.618 1.875 9.085 69 M_EP_00001 H68 H 0 11.669 -0.637 8.306 70 M_EP_00001 H70 H 0 12.603 0.101 10.120 71 M_EP_00001 H721 H 0 9.304 -1.183 8.674 72 M_EP_00001 H722 H 0 9.666 -1.250 10.201 73 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EP_00001 C13 S1 SING 1 M_EP_00001 C13 C12 DOUB 2 M_EP_00001 C13 H13 SING 3 M_EP_00001 S1 C15 SING 4 M_EP_00001 C15 C16 SING 5 M_EP_00001 C15 N20 DOUB 6 M_EP_00001 C16 H161 SING 7 M_EP_00001 C16 H162 SING 8 M_EP_00001 C16 H163 SING 9 M_EP_00001 N20 C12 SING 10 M_EP_00001 C12 C10 SING 11 M_EP_00001 C10 C5 DOUB 12 M_EP_00001 C10 H10 SING 13 M_EP_00001 C5 C6 SING 14 M_EP_00001 C5 C3 SING 15 M_EP_00001 C6 H61 SING 16 M_EP_00001 C6 H62 SING 17 M_EP_00001 C6 H63 SING 18 M_EP_00001 C3 C21 SING 19 M_EP_00001 C3 O2 SING 20 M_EP_00001 C3 H3 SING 21 M_EP_00001 C21 C24 SING 22 M_EP_00001 C21 H211 SING 23 M_EP_00001 C21 H212 SING 24 M_EP_00001 C24 O26 SING 25 M_EP_00001 C24 C27 SING 26 M_EP_00001 C24 H24 SING 27 M_EP_00001 O26 C27 SING 28 M_EP_00001 C27 C32 SING 29 M_EP_00001 C27 H27 SING 30 M_EP_00001 C32 C35 SING 31 M_EP_00001 C32 H321 SING 32 M_EP_00001 C32 H322 SING 33 M_EP_00001 C35 C38 SING 34 M_EP_00001 C35 H351 SING 35 M_EP_00001 C35 H352 SING 36 M_EP_00001 C38 C41 SING 37 M_EP_00001 C38 H381 SING 38 M_EP_00001 C38 H382 SING 39 M_EP_00001 C41 C43 SING 40 M_EP_00001 C41 C47 SING 41 M_EP_00001 C41 H41 SING 42 M_EP_00001 C43 H431 SING 43 M_EP_00001 C43 H432 SING 44 M_EP_00001 C43 H433 SING 45 M_EP_00001 C47 O49 SING 46 M_EP_00001 C47 C51 SING 47 M_EP_00001 C47 H47 SING 48 M_EP_00001 O49 H49 SING 49 M_EP_00001 C51 C53 SING 50 M_EP_00001 C51 C57 SING 51 M_EP_00001 C51 H51 SING 52 M_EP_00001 C53 H531 SING 53 M_EP_00001 C53 H532 SING 54 M_EP_00001 C53 H533 SING 55 M_EP_00001 C57 O58 DOUB 56 M_EP_00001 C57 C59 SING 57 M_EP_00001 C59 C64 SING 58 M_EP_00001 C59 C60 SING 59 M_EP_00001 C59 C68 SING 60 M_EP_00001 C64 H641 SING 61 M_EP_00001 C64 H642 SING 62 M_EP_00001 C64 H643 SING 63 M_EP_00001 C60 H601 SING 64 M_EP_00001 C60 H602 SING 65 M_EP_00001 C60 H603 SING 66 M_EP_00001 C68 O70 SING 67 M_EP_00001 C68 C72 SING 68 M_EP_00001 C68 H68 SING 69 M_EP_00001 O70 H70 SING 70 M_EP_00001 C72 C75 SING 71 M_EP_00001 C72 H721 SING 72 M_EP_00001 C72 H722 SING 73 M_EP_00001 C75 O2 SING 74 M_EP_00001 C75 O76 DOUB 75 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EP_00001 SMILES 'Cc1nc(cs1)C=C(C)C2CC3C(O3)CCCC(C(C(C(=O)C(C(CC(=O)O2)O)(C)C)C)O)C' M_EP_00001 SMILES_CANONICAL ;Cc1nc(cs1)/C=C(\C)/[C@@H]2C[C@H]3[C@H](O3)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C ; M_EP_00001 InChI ;InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1 ; M_EP_00001 InChIKey HESCAJZNRMSMJG-KKQRBIROSA-N # _pdbx_chem_comp_model_audit.model_id M_EP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EQI_00001 # _pdbx_chem_comp_model.id M_EQI_00001 _pdbx_chem_comp_model.comp_id EQI # _pdbx_chem_comp_model_reference.model_id M_EQI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GODTIC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EQI_00001 experiment_temperature 295.0 M_EQI_00001 publication_doi 10.1107/S0108270198013250 M_EQI_00001 r_factor 5.0 M_EQI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EQI_00001 C1 C 0 3.895 3.803 15.251 1 M_EQI_00001 C2 C 0 4.751 3.684 14.171 2 M_EQI_00001 C3 C 0 4.301 3.918 12.871 3 M_EQI_00001 C4 C 0 2.975 4.281 12.641 4 M_EQI_00001 C5 C 0 2.134 4.410 13.748 5 M_EQI_00001 C6 C 0 2.568 4.174 15.035 6 M_EQI_00001 C10 C 0 5.271 3.750 11.727 7 M_EQI_00001 C11 C 0 4.627 3.706 10.378 8 M_EQI_00001 C12 C 0 3.362 4.024 10.149 9 M_EQI_00001 C13 C 0 2.410 4.446 11.248 10 M_EQI_00001 C16 C 0 2.703 4.079 8.809 11 M_EQI_00001 C17 C 0 2.208 5.510 8.505 12 M_EQI_00001 C18 C 0 1.229 5.974 9.573 13 M_EQI_00001 C19 C 0 1.871 5.866 10.962 14 M_EQI_00001 C24 C 0 3.413 3.641 7.526 15 M_EQI_00001 C25 C 0 2.477 4.206 6.439 16 M_EQI_00001 C26 C 0 1.651 5.282 7.114 17 M_EQI_00001 C27 C 0 3.371 6.511 8.352 18 M_EQI_00001 O1 O 0 4.394 3.539 16.493 19 M_EQI_00001 O26 O 0 0.681 5.836 6.632 20 M_EQI_00001 H2 H 0 5.638 3.445 14.312 21 M_EQI_00001 H5 H 0 1.249 4.665 13.612 22 M_EQI_00001 H6 H 0 1.982 4.262 15.751 23 M_EQI_00001 H10 H 0 5.904 4.484 11.746 24 M_EQI_00001 H102 H 0 5.769 2.928 11.861 25 M_EQI_00001 H11 H 0 5.147 3.438 9.656 26 M_EQI_00001 H131 H 0 1.640 3.843 11.190 27 M_EQI_00001 H16 H 0 1.899 3.522 8.879 28 M_EQI_00001 H181 H 0 0.973 6.894 9.402 29 M_EQI_00001 H182 H 0 0.429 5.427 9.541 30 M_EQI_00001 H191 H 0 1.213 6.099 11.636 31 M_EQI_00001 H192 H 0 2.600 6.502 11.025 32 M_EQI_00001 H241 H 0 4.301 4.027 7.464 33 M_EQI_00001 H242 H 0 3.480 2.675 7.469 34 M_EQI_00001 H251 H 0 1.903 3.506 6.088 35 M_EQI_00001 H252 H 0 2.993 4.581 5.708 36 M_EQI_00001 H271 H 0 3.018 7.396 8.231 37 M_EQI_00001 H272 H 0 3.917 6.490 9.142 38 M_EQI_00001 H273 H 0 3.901 6.271 7.589 39 M_EQI_00001 HO1 H 0 3.785 3.561 17.044 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EQI_00001 C1 C2 DOUB 1 M_EQI_00001 C1 C6 SING 2 M_EQI_00001 C1 O1 SING 3 M_EQI_00001 C2 C3 SING 4 M_EQI_00001 C2 H2 SING 5 M_EQI_00001 C3 C4 DOUB 6 M_EQI_00001 C3 C10 SING 7 M_EQI_00001 C4 C5 SING 8 M_EQI_00001 C4 C13 SING 9 M_EQI_00001 C5 C6 DOUB 10 M_EQI_00001 C5 H5 SING 11 M_EQI_00001 C6 H6 SING 12 M_EQI_00001 C10 C11 SING 13 M_EQI_00001 C10 H10 SING 14 M_EQI_00001 C10 H102 SING 15 M_EQI_00001 C11 C12 DOUB 16 M_EQI_00001 C11 H11 SING 17 M_EQI_00001 C12 C13 SING 18 M_EQI_00001 C12 C16 SING 19 M_EQI_00001 C13 C19 SING 20 M_EQI_00001 C13 H131 SING 21 M_EQI_00001 C16 C17 SING 22 M_EQI_00001 C16 C24 SING 23 M_EQI_00001 C16 H16 SING 24 M_EQI_00001 C17 C18 SING 25 M_EQI_00001 C17 C26 SING 26 M_EQI_00001 C17 C27 SING 27 M_EQI_00001 C18 C19 SING 28 M_EQI_00001 C18 H181 SING 29 M_EQI_00001 C18 H182 SING 30 M_EQI_00001 C19 H191 SING 31 M_EQI_00001 C19 H192 SING 32 M_EQI_00001 C24 C25 SING 33 M_EQI_00001 C24 H241 SING 34 M_EQI_00001 C24 H242 SING 35 M_EQI_00001 C25 C26 SING 36 M_EQI_00001 C25 H251 SING 37 M_EQI_00001 C25 H252 SING 38 M_EQI_00001 C26 O26 DOUB 39 M_EQI_00001 C27 H271 SING 40 M_EQI_00001 C27 H272 SING 41 M_EQI_00001 C27 H273 SING 42 M_EQI_00001 O1 HO1 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EQI_00001 SMILES 'CC12CCC3c4ccc(cc4CC=C3C1CCC2=O)O' M_EQI_00001 SMILES_CANONICAL 'C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)O' M_EQI_00001 InChI ;InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 ; M_EQI_00001 InChIKey WKRLQDKEXYKHJB-HFTRVMKXSA-N # _pdbx_chem_comp_model_audit.model_id M_EQI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EQN_00001 # _pdbx_chem_comp_model.id M_EQN_00001 _pdbx_chem_comp_model.comp_id EQN # _pdbx_chem_comp_model_reference.model_id M_EQN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KEBVIW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EQN_00001 experiment_temperature 295.0 M_EQN_00001 publication_doi 10.1021/jo00288a043 M_EQN_00001 r_factor 6.5 M_EQN_00001 all_atoms_have_sites Y M_EQN_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EQN_00001 CAA C 0 15.985 12.830 4.774 1 M_EQN_00001 CAB C 0 17.284 11.307 6.187 2 M_EQN_00001 CAC C 0 17.664 9.986 0.984 3 M_EQN_00001 CAD C 0 18.625 8.486 2.627 4 M_EQN_00001 OAE O 0 6.003 7.779 7.290 5 M_EQN_00001 OAF O 0 12.726 8.894 6.349 6 M_EQN_00001 OAG O 0 5.401 7.744 5.143 7 M_EQN_00001 CAH C 0 9.353 8.190 3.941 8 M_EQN_00001 CAI C 0 10.042 7.983 6.227 9 M_EQN_00001 CAJ C 0 8.036 8.049 4.316 10 M_EQN_00001 CAK C 0 8.714 7.855 6.598 11 M_EQN_00001 CAL C 0 14.387 8.334 3.244 12 M_EQN_00001 CAM C 0 15.613 8.604 2.670 13 M_EQN_00001 CAN C 0 14.826 10.067 4.832 14 M_EQN_00001 CAO C 0 18.050 11.793 3.886 15 M_EQN_00001 CAP C 0 18.520 10.969 3.032 16 M_EQN_00001 NAQ N 0 11.679 8.359 4.418 17 M_EQN_00001 CAR C 0 6.288 7.802 6.079 18 M_EQN_00001 CAS C 0 12.760 8.759 5.135 19 M_EQN_00001 CAT C 0 10.366 8.170 4.894 20 M_EQN_00001 CAU C 0 7.699 7.900 5.649 21 M_EQN_00001 CAV C 0 13.999 9.055 4.363 22 M_EQN_00001 CAW C 0 16.459 9.611 3.134 23 M_EQN_00001 CAX C 0 16.032 10.387 4.222 24 M_EQN_00001 CAY C 0 16.844 11.573 4.759 25 M_EQN_00001 CAZ C 0 17.822 9.786 2.464 26 M_EQN_00001 HAA H 0 15.078 12.746 5.274 27 M_EQN_00001 HAAA H 0 15.908 13.030 3.713 28 M_EQN_00001 HAAB H 0 16.528 13.576 5.106 29 M_EQN_00001 HAB H 0 17.769 10.535 6.212 30 M_EQN_00001 HABA H 0 17.737 12.012 6.489 31 M_EQN_00001 HABB H 0 16.440 11.188 6.775 32 M_EQN_00001 HAC H 0 18.560 9.986 0.612 33 M_EQN_00001 HACA H 0 17.039 10.294 0.533 34 M_EQN_00001 HACB H 0 17.402 9.088 0.553 35 M_EQN_00001 HAD H 0 18.856 9.147 3.437 36 M_EQN_00001 HADA H 0 19.616 8.692 2.281 37 M_EQN_00001 HADB H 0 18.524 7.911 3.249 38 M_EQN_00001 HAH H 0 9.602 8.292 3.052 39 M_EQN_00001 HAI H 0 10.733 7.963 6.864 40 M_EQN_00001 HAJ H 0 7.372 8.075 3.664 41 M_EQN_00001 HAK H 0 8.514 7.676 7.545 42 M_EQN_00001 HAL H 0 13.771 7.566 2.844 43 M_EQN_00001 HAM H 0 15.894 8.026 1.936 44 M_EQN_00001 HAN H 0 14.534 10.541 5.629 45 M_EQN_00001 HAO H 0 17.847 12.687 3.318 46 M_EQN_00001 HAOA H 0 18.729 12.339 4.365 47 M_EQN_00001 HAP H 0 19.156 11.350 2.370 48 M_EQN_00001 HAPA H 0 19.411 10.568 3.486 49 M_EQN_00001 HNAQ H 0 11.766 8.341 3.536 50 M_EQN_00001 H25 H 0 4.391 7.671 5.649 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EQN_00001 CAA CAY SING 1 M_EQN_00001 CAA HAA SING 2 M_EQN_00001 CAA HAAA SING 3 M_EQN_00001 CAA HAAB SING 4 M_EQN_00001 CAB CAY SING 5 M_EQN_00001 CAB HAB SING 6 M_EQN_00001 CAB HABA SING 7 M_EQN_00001 CAB HABB SING 8 M_EQN_00001 CAC CAZ SING 9 M_EQN_00001 CAC HAC SING 10 M_EQN_00001 CAC HACA SING 11 M_EQN_00001 CAC HACB SING 12 M_EQN_00001 CAD CAZ SING 13 M_EQN_00001 CAD HAD SING 14 M_EQN_00001 CAD HADA SING 15 M_EQN_00001 CAD HADB SING 16 M_EQN_00001 OAE CAR DOUB 17 M_EQN_00001 OAF CAS DOUB 18 M_EQN_00001 OAG CAR SING 19 M_EQN_00001 CAH CAJ DOUB 20 M_EQN_00001 CAH CAT SING 21 M_EQN_00001 CAH HAH SING 22 M_EQN_00001 CAI CAK SING 23 M_EQN_00001 CAI CAT DOUB 24 M_EQN_00001 CAI HAI SING 25 M_EQN_00001 CAJ CAU SING 26 M_EQN_00001 CAJ HAJ SING 27 M_EQN_00001 CAK CAU DOUB 28 M_EQN_00001 CAK HAK SING 29 M_EQN_00001 CAL CAM DOUB 30 M_EQN_00001 CAL CAV SING 31 M_EQN_00001 CAL HAL SING 32 M_EQN_00001 CAM CAW SING 33 M_EQN_00001 CAM HAM SING 34 M_EQN_00001 CAN CAV DOUB 35 M_EQN_00001 CAN CAX SING 36 M_EQN_00001 CAN HAN SING 37 M_EQN_00001 CAO CAP SING 38 M_EQN_00001 CAO CAY SING 39 M_EQN_00001 CAO HAO SING 40 M_EQN_00001 CAO HAOA SING 41 M_EQN_00001 CAP CAZ SING 42 M_EQN_00001 CAP HAP SING 43 M_EQN_00001 CAP HAPA SING 44 M_EQN_00001 NAQ CAS SING 45 M_EQN_00001 NAQ CAT SING 46 M_EQN_00001 NAQ HNAQ SING 47 M_EQN_00001 CAR CAU SING 48 M_EQN_00001 CAS CAV SING 49 M_EQN_00001 CAW CAX DOUB 50 M_EQN_00001 CAW CAZ SING 51 M_EQN_00001 CAX CAY SING 52 M_EQN_00001 OAG H25 SING 53 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EQN_00001 SMILES 'CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)(C)C)C' M_EQN_00001 SMILES_CANONICAL 'CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)(C)C)C' M_EQN_00001 InChI ;InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) ; M_EQN_00001 InChIKey SZWKGOZKRMMLAJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EQN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ERB_00001 # _pdbx_chem_comp_model.id M_ERB_00001 _pdbx_chem_comp_model.comp_id ERB # _pdbx_chem_comp_model_reference.model_id M_ERB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NAVTEJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ERB_00001 experiment_temperature 295.0 M_ERB_00001 publication_doi 10.1021/js9701667 M_ERB_00001 r_factor 4.2 M_ERB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ERB_00001 C1 C 0 7.554 0.829 37.859 1 M_ERB_00001 N1 N 0 7.109 1.711 47.486 2 M_ERB_00001 O1 O 0 6.949 0.091 37.124 3 M_ERB_00001 C2 C 0 8.215 0.387 39.142 4 M_ERB_00001 O2 O 0 7.732 2.126 37.633 5 M_ERB_00001 C3 C 0 7.094 0.002 40.148 6 M_ERB_00001 O3 O 0 7.574 -0.906 41.154 7 M_ERB_00001 C4 C 0 6.538 1.244 40.889 8 M_ERB_00001 O4 O 0 6.029 -2.690 41.147 9 M_ERB_00001 C5 C 0 5.293 0.856 41.739 10 M_ERB_00001 O5 O 0 8.112 -2.179 43.800 11 M_ERB_00001 C6 C 0 3.942 1.101 41.043 12 M_ERB_00001 O6 O 0 6.326 -4.207 44.459 13 M_ERB_00001 C7 C 0 3.604 2.601 40.933 14 M_ERB_00001 O7 O 0 5.275 1.547 43.011 15 M_ERB_00001 C8 C 0 2.398 2.905 40.020 16 M_ERB_00001 O8 O 0 7.136 2.614 44.884 17 M_ERB_00001 C9 C 0 2.685 2.833 38.552 18 M_ERB_00001 O9 O 0 4.635 -0.032 44.512 19 M_ERB_00001 C10 C 0 3.724 3.765 37.944 20 M_ERB_00001 O10 O 0 4.047 0.633 39.706 21 M_ERB_00001 C11 C 0 4.856 2.916 37.338 22 M_ERB_00001 O11 O 0 2.049 2.087 37.829 23 M_ERB_00001 C12 C 0 6.072 3.701 36.852 24 M_ERB_00001 O12 O 0 4.373 2.161 36.219 25 M_ERB_00001 C13 C 0 7.160 2.718 36.406 26 M_ERB_00001 C14 C 0 7.349 -2.272 40.854 27 M_ERB_00001 C15 C 0 8.383 -3.124 41.532 28 M_ERB_00001 C16 C 0 8.107 -3.394 43.010 29 M_ERB_00001 C17 C 0 6.695 -3.922 43.119 30 M_ERB_00001 C18 C 0 5.696 -2.945 42.528 31 M_ERB_00001 C19 C 0 9.104 -4.390 43.567 32 M_ERB_00001 C20 C 0 9.293 -1.434 43.856 33 M_ERB_00001 C21 C 0 4.294 -3.493 42.526 34 M_ERB_00001 C22 C 0 5.727 0.787 44.102 35 M_ERB_00001 C23 C 0 6.093 1.709 45.251 36 M_ERB_00001 C24 C 0 6.534 0.860 46.438 37 M_ERB_00001 C25 C 0 5.398 -0.073 46.819 38 M_ERB_00001 C26 C 0 4.952 -0.889 45.628 39 M_ERB_00001 C27 C 0 3.711 -1.684 45.932 40 M_ERB_00001 C28 C 0 6.166 2.612 48.117 41 M_ERB_00001 C29 C 0 7.764 0.909 48.512 42 M_ERB_00001 C30 C 0 9.201 -0.731 38.806 43 M_ERB_00001 C31 C 0 7.608 1.972 41.673 44 M_ERB_00001 C32 C 0 2.835 0.370 41.807 45 M_ERB_00001 C33 C 0 1.808 4.284 40.313 46 M_ERB_00001 C34 C 0 3.066 4.706 36.931 47 M_ERB_00001 C35 C 0 6.581 4.694 37.908 48 M_ERB_00001 C36 C 0 8.305 3.327 35.636 49 M_ERB_00001 C37 C 0 9.256 2.286 35.057 50 M_ERB_00001 H2 H 0 8.757 1.064 39.561 51 M_ERB_00001 H3 H 0 6.391 -0.445 39.608 52 M_ERB_00001 H4 H 0 6.245 1.896 40.219 53 M_ERB_00001 H5 H 0 5.383 -0.087 41.864 54 M_ERB_00001 HO6 H 0 6.575 -4.942 44.636 55 M_ERB_00001 H7 H 0 3.448 2.921 41.817 56 M_ERB_00001 H7A H 0 4.365 3.037 40.548 57 M_ERB_00001 H8 H 0 1.752 2.215 40.313 58 M_ERB_00001 HO8 H 0 7.547 2.727 45.585 59 M_ERB_00001 H10 H 0 4.127 4.314 38.669 60 M_ERB_00001 HO10 H 0 3.851 -0.097 39.651 61 M_ERB_00001 H11 H 0 5.126 2.370 38.058 62 M_ERB_00001 H12 H 0 5.795 4.236 36.084 63 M_ERB_00001 HO12 H 0 3.668 1.915 36.376 64 M_ERB_00001 H13 H 0 6.703 2.089 35.850 65 M_ERB_00001 H14 H 0 7.437 -2.389 39.937 66 M_ERB_00001 H15 H 0 9.225 -2.650 41.441 67 M_ERB_00001 H15A H 0 8.455 -3.937 41.065 68 M_ERB_00001 H17 H 0 6.639 -4.749 42.662 69 M_ERB_00001 H18 H 0 5.786 -2.147 43.085 70 M_ERB_00001 H19 H 0 9.124 -5.213 43.038 71 M_ERB_00001 H19A H 0 10.014 -4.033 43.555 72 M_ERB_00001 H19B H 0 8.913 -4.614 44.495 73 M_ERB_00001 H20 H 0 10.059 -2.002 43.931 74 M_ERB_00001 H20A H 0 9.408 -0.909 43.038 75 M_ERB_00001 H20B H 0 9.280 -0.822 44.589 76 M_ERB_00001 H21 H 0 3.961 -3.627 43.414 77 M_ERB_00001 H21A H 0 4.218 -4.294 42.052 78 M_ERB_00001 H21B H 0 3.677 -2.844 42.099 79 M_ERB_00001 H22 H 0 6.529 0.290 43.837 80 M_ERB_00001 H23 H 0 5.309 2.234 45.481 81 M_ERB_00001 H24 H 0 7.263 0.271 46.233 82 M_ERB_00001 H25 H 0 4.658 0.445 47.173 83 M_ERB_00001 H25A H 0 5.685 -0.658 47.549 84 M_ERB_00001 H26 H 0 5.685 -1.480 45.435 85 M_ERB_00001 H27 H 0 3.503 -2.292 45.200 86 M_ERB_00001 H27A H 0 3.778 -2.167 46.750 87 M_ERB_00001 H27B H 0 2.944 -1.074 45.998 88 M_ERB_00001 H28 H 0 5.759 3.240 47.502 89 M_ERB_00001 H28A H 0 6.538 3.134 48.817 90 M_ERB_00001 H28B H 0 5.401 2.128 48.488 91 M_ERB_00001 H29 H 0 7.171 0.261 48.911 92 M_ERB_00001 H29A H 0 8.510 0.406 48.113 93 M_ERB_00001 H29B H 0 8.125 1.441 49.240 94 M_ERB_00001 H30 H 0 8.712 -1.470 38.387 95 M_ERB_00001 H30A H 0 9.858 -0.445 38.199 96 M_ERB_00001 H30B H 0 9.619 -1.074 39.608 97 M_ERB_00001 H31 H 0 7.226 2.582 42.286 98 M_ERB_00001 H31A H 0 8.152 1.344 42.193 99 M_ERB_00001 H31B H 0 8.189 2.466 41.112 100 M_ERB_00001 H32 H 0 3.054 -0.580 41.817 101 M_ERB_00001 H32A H 0 1.999 0.474 41.394 102 M_ERB_00001 H32B H 0 2.797 0.667 42.709 103 M_ERB_00001 H33 H 0 2.494 4.981 40.172 104 M_ERB_00001 H33A H 0 1.082 4.497 39.749 105 M_ERB_00001 H33B H 0 1.522 4.401 41.206 106 M_ERB_00001 H34 H 0 3.723 5.291 36.507 107 M_ERB_00001 H34A H 0 2.659 4.198 36.225 108 M_ERB_00001 H34B H 0 2.402 5.252 37.353 109 M_ERB_00001 H35 H 0 6.657 4.217 38.716 110 M_ERB_00001 H35A H 0 7.428 5.020 37.635 111 M_ERB_00001 H35B H 0 5.970 5.397 38.011 112 M_ERB_00001 H36 H 0 7.978 3.878 34.910 113 M_ERB_00001 H36A H 0 8.812 3.908 36.225 114 M_ERB_00001 H37 H 0 9.757 1.867 35.756 115 M_ERB_00001 H37A H 0 8.785 1.635 34.581 116 M_ERB_00001 H37B H 0 9.904 2.708 34.440 117 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ERB_00001 C1 O1 DOUB 1 M_ERB_00001 C1 C2 SING 2 M_ERB_00001 C1 O2 SING 3 M_ERB_00001 N1 C24 SING 4 M_ERB_00001 N1 C28 SING 5 M_ERB_00001 N1 C29 SING 6 M_ERB_00001 C2 C3 SING 7 M_ERB_00001 C2 C30 SING 8 M_ERB_00001 O2 C13 SING 9 M_ERB_00001 C3 O3 SING 10 M_ERB_00001 C3 C4 SING 11 M_ERB_00001 O3 C14 SING 12 M_ERB_00001 C4 C5 SING 13 M_ERB_00001 C4 C31 SING 14 M_ERB_00001 O4 C14 SING 15 M_ERB_00001 O4 C18 SING 16 M_ERB_00001 C5 C6 SING 17 M_ERB_00001 C5 O7 SING 18 M_ERB_00001 O5 C16 SING 19 M_ERB_00001 O5 C20 SING 20 M_ERB_00001 C6 C7 SING 21 M_ERB_00001 C6 O10 SING 22 M_ERB_00001 C6 C32 SING 23 M_ERB_00001 O6 C17 SING 24 M_ERB_00001 C7 C8 SING 25 M_ERB_00001 O7 C22 SING 26 M_ERB_00001 C8 C9 SING 27 M_ERB_00001 C8 C33 SING 28 M_ERB_00001 O8 C23 SING 29 M_ERB_00001 C9 C10 SING 30 M_ERB_00001 C9 O11 DOUB 31 M_ERB_00001 O9 C22 SING 32 M_ERB_00001 O9 C26 SING 33 M_ERB_00001 C10 C11 SING 34 M_ERB_00001 C10 C34 SING 35 M_ERB_00001 C11 C12 SING 36 M_ERB_00001 C11 O12 SING 37 M_ERB_00001 C12 C13 SING 38 M_ERB_00001 C12 C35 SING 39 M_ERB_00001 C13 C36 SING 40 M_ERB_00001 C14 C15 SING 41 M_ERB_00001 C15 C16 SING 42 M_ERB_00001 C16 C17 SING 43 M_ERB_00001 C16 C19 SING 44 M_ERB_00001 C17 C18 SING 45 M_ERB_00001 C18 C21 SING 46 M_ERB_00001 C22 C23 SING 47 M_ERB_00001 C23 C24 SING 48 M_ERB_00001 C24 C25 SING 49 M_ERB_00001 C25 C26 SING 50 M_ERB_00001 C26 C27 SING 51 M_ERB_00001 C36 C37 SING 52 M_ERB_00001 C2 H2 SING 53 M_ERB_00001 C3 H3 SING 54 M_ERB_00001 C4 H4 SING 55 M_ERB_00001 C5 H5 SING 56 M_ERB_00001 O6 HO6 SING 57 M_ERB_00001 C7 H7 SING 58 M_ERB_00001 C7 H7A SING 59 M_ERB_00001 C8 H8 SING 60 M_ERB_00001 O8 HO8 SING 61 M_ERB_00001 C10 H10 SING 62 M_ERB_00001 O10 HO10 SING 63 M_ERB_00001 C11 H11 SING 64 M_ERB_00001 C12 H12 SING 65 M_ERB_00001 O12 HO12 SING 66 M_ERB_00001 C13 H13 SING 67 M_ERB_00001 C14 H14 SING 68 M_ERB_00001 C15 H15 SING 69 M_ERB_00001 C15 H15A SING 70 M_ERB_00001 C17 H17 SING 71 M_ERB_00001 C18 H18 SING 72 M_ERB_00001 C19 H19 SING 73 M_ERB_00001 C19 H19A SING 74 M_ERB_00001 C19 H19B SING 75 M_ERB_00001 C20 H20 SING 76 M_ERB_00001 C20 H20A SING 77 M_ERB_00001 C20 H20B SING 78 M_ERB_00001 C21 H21 SING 79 M_ERB_00001 C21 H21A SING 80 M_ERB_00001 C21 H21B SING 81 M_ERB_00001 C22 H22 SING 82 M_ERB_00001 C23 H23 SING 83 M_ERB_00001 C24 H24 SING 84 M_ERB_00001 C25 H25 SING 85 M_ERB_00001 C25 H25A SING 86 M_ERB_00001 C26 H26 SING 87 M_ERB_00001 C27 H27 SING 88 M_ERB_00001 C27 H27A SING 89 M_ERB_00001 C27 H27B SING 90 M_ERB_00001 C28 H28 SING 91 M_ERB_00001 C28 H28A SING 92 M_ERB_00001 C28 H28B SING 93 M_ERB_00001 C29 H29 SING 94 M_ERB_00001 C29 H29A SING 95 M_ERB_00001 C29 H29B SING 96 M_ERB_00001 C30 H30 SING 97 M_ERB_00001 C30 H30A SING 98 M_ERB_00001 C30 H30B SING 99 M_ERB_00001 C31 H31 SING 100 M_ERB_00001 C31 H31A SING 101 M_ERB_00001 C31 H31B SING 102 M_ERB_00001 C32 H32 SING 103 M_ERB_00001 C32 H32A SING 104 M_ERB_00001 C32 H32B SING 105 M_ERB_00001 C33 H33 SING 106 M_ERB_00001 C33 H33A SING 107 M_ERB_00001 C33 H33B SING 108 M_ERB_00001 C34 H34 SING 109 M_ERB_00001 C34 H34A SING 110 M_ERB_00001 C34 H34B SING 111 M_ERB_00001 C35 H35 SING 112 M_ERB_00001 C35 H35A SING 113 M_ERB_00001 C35 H35B SING 114 M_ERB_00001 C36 H36 SING 115 M_ERB_00001 C36 H36A SING 116 M_ERB_00001 C37 H37 SING 117 M_ERB_00001 C37 H37A SING 118 M_ERB_00001 C37 H37B SING 119 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ERB_00001 SMILES ;CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)C ; M_ERB_00001 SMILES_CANONICAL ;CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C ; M_ERB_00001 InChI ;InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1 ; M_ERB_00001 InChIKey IDRYSCOQVVUBIJ-PPGFLMPOSA-N # _pdbx_chem_comp_model_audit.model_id M_ERB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ERY_00001 # _pdbx_chem_comp_model.id M_ERY_00001 _pdbx_chem_comp_model.comp_id ERY # _pdbx_chem_comp_model_reference.model_id M_ERY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QIFKEX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ERY_00001 experiment_temperature 293.0 M_ERY_00001 publication_doi 10.1021/cg400121u M_ERY_00001 r_factor 2.92 M_ERY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ERY_00001 C10 C 0 32.474 3.256 1.363 1 M_ERY_00001 C11 C 0 32.236 2.469 2.667 2 M_ERY_00001 C12 C 0 33.358 2.503 3.718 3 M_ERY_00001 C13 C 0 32.774 2.026 5.069 4 M_ERY_00001 O2 O 0 32.098 3.181 5.653 5 M_ERY_00001 C2 C 0 30.219 4.399 6.376 6 M_ERY_00001 C3 C 0 29.441 5.336 5.413 7 M_ERY_00001 C4 C 0 30.386 6.034 4.413 8 M_ERY_00001 C5 C 0 29.585 6.634 3.248 9 M_ERY_00001 C6 C 0 29.448 5.698 2.013 10 M_ERY_00001 C7 C 0 30.650 5.831 1.047 11 M_ERY_00001 C8 C 0 30.727 4.684 0.032 12 M_ERY_00001 C9 C 0 31.155 3.366 0.609 13 M_ERY_00001 O11 O 0 30.452 2.375 0.486 14 M_ERY_00001 C1 C 0 30.767 3.253 5.583 15 M_ERY_00001 O1 O 0 30.090 2.445 5.000 16 M_ERY_00001 O3 O 0 28.752 6.368 6.131 17 M_ERY_00001 O7 O 0 30.142 7.882 2.771 18 M_ERY_00001 C34 C 0 33.521 2.645 0.431 19 M_ERY_00001 C33 C 0 31.678 5.031 -1.100 20 M_ERY_00001 C35 C 0 33.994 3.858 3.813 21 M_ERY_00001 O12 O 0 31.946 1.097 2.379 22 M_ERY_00001 O13 O 0 34.407 1.595 3.344 23 M_ERY_00001 C36 C 0 33.801 1.585 6.084 24 M_ERY_00001 C30 C 0 29.387 3.819 7.532 25 M_ERY_00001 C32 C 0 28.141 5.968 1.290 26 M_ERY_00001 O10 O 0 29.502 4.350 2.500 27 M_ERY_00001 C22 C 0 29.428 9.028 3.142 28 M_ERY_00001 C23 C 0 30.284 10.254 2.995 29 M_ERY_00001 C24 C 0 29.462 11.479 3.327 30 M_ERY_00001 C25 C 0 28.254 11.541 2.402 31 M_ERY_00001 C26 C 0 27.468 10.252 2.502 32 M_ERY_00001 O9 O 0 28.325 9.129 2.229 33 M_ERY_00001 N1 N 0 30.321 12.674 3.396 34 M_ERY_00001 C27 C 0 26.378 10.197 1.466 35 M_ERY_00001 O8 O 0 31.436 10.199 3.839 36 M_ERY_00001 C28 C 0 30.912 13.064 2.142 37 M_ERY_00001 C14 C 0 27.390 6.084 6.360 38 M_ERY_00001 C15 C 0 26.920 6.840 7.575 39 M_ERY_00001 C16 C 0 26.609 8.311 7.351 40 M_ERY_00001 C17 C 0 25.651 8.361 6.163 41 M_ERY_00001 C18 C 0 26.249 7.726 4.935 42 M_ERY_00001 O4 O 0 26.576 6.346 5.230 43 M_ERY_00001 O5 O 0 27.746 9.058 6.916 44 M_ERY_00001 O6 O 0 25.275 9.702 5.846 45 M_ERY_00001 C20 C 0 28.854 9.055 7.762 46 M_ERY_00001 C29 C 0 29.636 13.821 3.968 47 M_ERY_00001 C21 C 0 25.285 7.676 3.785 48 M_ERY_00001 C37 C 0 33.342 1.834 7.503 49 M_ERY_00001 C31 C 0 31.320 7.028 5.112 50 M_ERY_00001 C19 C 0 25.968 8.916 8.577 51 M_ERY_00001 H10 H 0 32.814 4.097 1.679 52 M_ERY_00001 H11 H 0 31.472 2.921 3.031 53 M_ERY_00001 H13 H 0 32.199 1.287 4.856 54 M_ERY_00001 H2 H 0 30.899 4.909 6.823 55 M_ERY_00001 H3 H 0 28.830 4.752 4.957 56 M_ERY_00001 H4 H 0 30.962 5.367 4.032 57 M_ERY_00001 H5 H 0 28.728 6.805 3.645 58 M_ERY_00001 H71 H 0 31.458 5.819 1.566 59 M_ERY_00001 H72 H 0 30.582 6.677 0.600 60 M_ERY_00001 H8 H 0 29.829 4.619 -0.301 61 M_ERY_00001 H341 H 0 33.100 2.000 -0.142 62 M_ERY_00001 H342 H 0 34.269 2.264 0.897 63 M_ERY_00001 H343 H 0 33.863 3.330 -0.148 64 M_ERY_00001 H331 H 0 32.434 5.507 -0.747 65 M_ERY_00001 H332 H 0 32.056 4.247 -1.505 66 M_ERY_00001 H333 H 0 31.301 5.570 -1.799 67 M_ERY_00001 H351 H 0 34.144 4.177 4.706 68 M_ERY_00001 H352 H 0 34.830 3.900 3.344 69 M_ERY_00001 H353 H 0 33.454 4.520 3.375 70 M_ERY_00001 HO12 H 0 31.813 1.002 1.535 71 M_ERY_00001 HO13 H 0 34.115 1.050 2.746 72 M_ERY_00001 H361 H 0 34.611 2.080 5.943 73 M_ERY_00001 H362 H 0 34.020 0.653 6.008 74 M_ERY_00001 H301 H 0 29.903 3.724 8.337 75 M_ERY_00001 H302 H 0 29.045 2.964 7.260 76 M_ERY_00001 H303 H 0 28.628 4.372 7.732 77 M_ERY_00001 H321 H 0 27.646 5.173 1.079 78 M_ERY_00001 H322 H 0 27.596 6.554 1.820 79 M_ERY_00001 H323 H 0 28.307 6.468 0.487 80 M_ERY_00001 HO10 H 0 28.909 3.882 2.089 81 M_ERY_00001 H22 H 0 29.147 9.000 4.060 82 M_ERY_00001 H23 H 0 30.577 10.267 2.081 83 M_ERY_00001 H24 H 0 29.089 11.420 4.209 84 M_ERY_00001 H251 H 0 27.704 12.293 2.630 85 M_ERY_00001 H252 H 0 28.540 11.676 1.496 86 M_ERY_00001 H26 H 0 27.084 10.188 3.380 87 M_ERY_00001 H271 H 0 25.898 9.368 1.542 88 M_ERY_00001 H272 H 0 26.753 10.248 0.584 89 M_ERY_00001 H273 H 0 25.742 10.906 1.585 90 M_ERY_00001 HO8 H 0 31.475 10.912 4.319 91 M_ERY_00001 H281 H 0 31.872 13.074 2.117 92 M_ERY_00001 H282 H 0 30.681 12.464 1.429 93 M_ERY_00001 H283 H 0 30.605 13.899 1.781 94 M_ERY_00001 H14 H 0 27.294 5.143 6.520 95 M_ERY_00001 H151 H 0 26.141 6.402 7.925 96 M_ERY_00001 H152 H 0 27.612 6.752 8.235 97 M_ERY_00001 H17 H 0 24.854 7.908 6.447 98 M_ERY_00001 H18 H 0 27.022 8.255 4.725 99 M_ERY_00001 HO6 H 0 25.965 10.040 5.459 100 M_ERY_00001 H201 H 0 29.003 8.198 8.168 101 M_ERY_00001 H202 H 0 29.648 9.319 7.291 102 M_ERY_00001 H203 H 0 28.757 9.707 8.460 103 M_ERY_00001 H291 H 0 28.981 14.153 3.350 104 M_ERY_00001 H292 H 0 30.269 14.512 4.174 105 M_ERY_00001 H293 H 0 29.178 13.553 4.769 106 M_ERY_00001 H211 H 0 25.534 7.029 3.121 107 M_ERY_00001 H212 H 0 25.226 8.509 3.312 108 M_ERY_00001 H213 H 0 24.385 7.452 4.035 109 M_ERY_00001 H371 H 0 32.800 1.123 7.852 110 M_ERY_00001 H372 H 0 32.828 2.642 7.569 111 M_ERY_00001 H373 H 0 34.092 1.916 8.097 112 M_ERY_00001 H311 H 0 32.134 7.187 4.629 113 M_ERY_00001 H312 H 0 30.890 7.883 5.193 114 M_ERY_00001 H313 H 0 31.549 6.782 6.011 115 M_ERY_00001 H191 H 0 26.354 8.553 9.377 116 M_ERY_00001 H192 H 0 26.146 9.858 8.629 117 M_ERY_00001 H193 H 0 25.016 8.797 8.626 118 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ERY_00001 C10 C11 SING 1 M_ERY_00001 C10 C9 SING 2 M_ERY_00001 C10 C34 SING 3 M_ERY_00001 C10 H10 SING 4 M_ERY_00001 C11 C12 SING 5 M_ERY_00001 C11 O12 SING 6 M_ERY_00001 C11 H11 SING 7 M_ERY_00001 C12 C13 SING 8 M_ERY_00001 C12 C35 SING 9 M_ERY_00001 C12 O13 SING 10 M_ERY_00001 C13 O2 SING 11 M_ERY_00001 C13 C36 SING 12 M_ERY_00001 C13 H13 SING 13 M_ERY_00001 O2 C1 SING 14 M_ERY_00001 C2 C3 SING 15 M_ERY_00001 C2 C1 SING 16 M_ERY_00001 C2 C30 SING 17 M_ERY_00001 C2 H2 SING 18 M_ERY_00001 C3 C4 SING 19 M_ERY_00001 C3 O3 SING 20 M_ERY_00001 C3 H3 SING 21 M_ERY_00001 C4 C5 SING 22 M_ERY_00001 C4 C31 SING 23 M_ERY_00001 C4 H4 SING 24 M_ERY_00001 C5 C6 SING 25 M_ERY_00001 C5 O7 SING 26 M_ERY_00001 C5 H5 SING 27 M_ERY_00001 C6 C7 SING 28 M_ERY_00001 C6 C32 SING 29 M_ERY_00001 C6 O10 SING 30 M_ERY_00001 C7 C8 SING 31 M_ERY_00001 C7 H71 SING 32 M_ERY_00001 C7 H72 SING 33 M_ERY_00001 C8 C9 SING 34 M_ERY_00001 C8 C33 SING 35 M_ERY_00001 C8 H8 SING 36 M_ERY_00001 C9 O11 DOUB 37 M_ERY_00001 C1 O1 DOUB 38 M_ERY_00001 O3 C14 SING 39 M_ERY_00001 O7 C22 SING 40 M_ERY_00001 C34 H341 SING 41 M_ERY_00001 C34 H342 SING 42 M_ERY_00001 C34 H343 SING 43 M_ERY_00001 C33 H331 SING 44 M_ERY_00001 C33 H332 SING 45 M_ERY_00001 C33 H333 SING 46 M_ERY_00001 C35 H351 SING 47 M_ERY_00001 C35 H352 SING 48 M_ERY_00001 C35 H353 SING 49 M_ERY_00001 O12 HO12 SING 50 M_ERY_00001 O13 HO13 SING 51 M_ERY_00001 C36 C37 SING 52 M_ERY_00001 C36 H361 SING 53 M_ERY_00001 C36 H362 SING 54 M_ERY_00001 C30 H301 SING 55 M_ERY_00001 C30 H302 SING 56 M_ERY_00001 C30 H303 SING 57 M_ERY_00001 C32 H321 SING 58 M_ERY_00001 C32 H322 SING 59 M_ERY_00001 C32 H323 SING 60 M_ERY_00001 O10 HO10 SING 61 M_ERY_00001 C22 C23 SING 62 M_ERY_00001 C22 O9 SING 63 M_ERY_00001 C22 H22 SING 64 M_ERY_00001 C23 C24 SING 65 M_ERY_00001 C23 O8 SING 66 M_ERY_00001 C23 H23 SING 67 M_ERY_00001 C24 C25 SING 68 M_ERY_00001 C24 N1 SING 69 M_ERY_00001 C24 H24 SING 70 M_ERY_00001 C25 C26 SING 71 M_ERY_00001 C25 H251 SING 72 M_ERY_00001 C25 H252 SING 73 M_ERY_00001 C26 O9 SING 74 M_ERY_00001 C26 C27 SING 75 M_ERY_00001 C26 H26 SING 76 M_ERY_00001 N1 C28 SING 77 M_ERY_00001 N1 C29 SING 78 M_ERY_00001 C27 H271 SING 79 M_ERY_00001 C27 H272 SING 80 M_ERY_00001 C27 H273 SING 81 M_ERY_00001 O8 HO8 SING 82 M_ERY_00001 C28 H281 SING 83 M_ERY_00001 C28 H282 SING 84 M_ERY_00001 C28 H283 SING 85 M_ERY_00001 C14 C15 SING 86 M_ERY_00001 C14 O4 SING 87 M_ERY_00001 C14 H14 SING 88 M_ERY_00001 C15 C16 SING 89 M_ERY_00001 C15 H151 SING 90 M_ERY_00001 C15 H152 SING 91 M_ERY_00001 C16 C17 SING 92 M_ERY_00001 C16 O5 SING 93 M_ERY_00001 C16 C19 SING 94 M_ERY_00001 C17 C18 SING 95 M_ERY_00001 C17 O6 SING 96 M_ERY_00001 C17 H17 SING 97 M_ERY_00001 C18 O4 SING 98 M_ERY_00001 C18 C21 SING 99 M_ERY_00001 C18 H18 SING 100 M_ERY_00001 O5 C20 SING 101 M_ERY_00001 O6 HO6 SING 102 M_ERY_00001 C20 H201 SING 103 M_ERY_00001 C20 H202 SING 104 M_ERY_00001 C20 H203 SING 105 M_ERY_00001 C29 H291 SING 106 M_ERY_00001 C29 H292 SING 107 M_ERY_00001 C29 H293 SING 108 M_ERY_00001 C21 H211 SING 109 M_ERY_00001 C21 H212 SING 110 M_ERY_00001 C21 H213 SING 111 M_ERY_00001 C37 H371 SING 112 M_ERY_00001 C37 H372 SING 113 M_ERY_00001 C37 H373 SING 114 M_ERY_00001 C31 H311 SING 115 M_ERY_00001 C31 H312 SING 116 M_ERY_00001 C31 H313 SING 117 M_ERY_00001 C19 H191 SING 118 M_ERY_00001 C19 H192 SING 119 M_ERY_00001 C19 H193 SING 120 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ERY_00001 SMILES ;CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O ; M_ERY_00001 SMILES_CANONICAL ;CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O ; M_ERY_00001 InChI ;InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 ; M_ERY_00001 InChIKey ULGZDMOVFRHVEP-RWJQBGPGSA-N # _pdbx_chem_comp_model_audit.model_id M_ERY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ES2_00001 # _pdbx_chem_comp_model.id M_ES2_00001 _pdbx_chem_comp_model.comp_id ES2 # _pdbx_chem_comp_model_reference.model_id M_ES2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YADLIA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ES2_00001 experiment_temperature 100.0 M_ES2_00001 publication_doi 10.1107/S0108270111038005 M_ES2_00001 r_factor 2.49 M_ES2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ES2_00001 C10 C 0 1.746 4.921 4.927 1 M_ES2_00001 CL01 CL 0 3.609 5.665 1.506 2 M_ES2_00001 C02 C 0 3.033 4.872 2.959 3 M_ES2_00001 C03 C 0 3.438 3.574 3.216 4 M_ES2_00001 C04 C 0 2.987 2.941 4.378 5 M_ES2_00001 C05 C 0 2.136 3.614 5.235 6 M_ES2_00001 C06 C 0 1.487 3.227 6.537 7 M_ES2_00001 C07 C 0 0.663 4.459 6.881 8 M_ES2_00001 O08 O 0 -0.068 4.603 7.861 9 M_ES2_00001 N09 N 0 0.873 5.391 5.917 10 M_ES2_00001 C11 C 0 2.188 5.591 3.801 11 M_ES2_00001 H03 H 0 4.014 3.119 2.612 12 M_ES2_00001 H04 H 0 3.264 2.055 4.579 13 M_ES2_00001 H06 H 0 0.911 2.430 6.426 14 M_ES2_00001 H06A H 0 2.165 3.044 7.234 15 M_ES2_00001 HN09 H 0 0.486 6.129 5.916 16 M_ES2_00001 H11 H 0 1.932 6.487 3.613 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ES2_00001 C10 C05 DOUB 1 M_ES2_00001 C10 N09 SING 2 M_ES2_00001 C10 C11 SING 3 M_ES2_00001 CL01 C02 SING 4 M_ES2_00001 C02 C03 SING 5 M_ES2_00001 C02 C11 DOUB 6 M_ES2_00001 C03 C04 DOUB 7 M_ES2_00001 C04 C05 SING 8 M_ES2_00001 C05 C06 SING 9 M_ES2_00001 C06 C07 SING 10 M_ES2_00001 C07 O08 DOUB 11 M_ES2_00001 C07 N09 SING 12 M_ES2_00001 C03 H03 SING 13 M_ES2_00001 C04 H04 SING 14 M_ES2_00001 C06 H06 SING 15 M_ES2_00001 C06 H06A SING 16 M_ES2_00001 N09 HN09 SING 17 M_ES2_00001 C11 H11 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ES2_00001 SMILES 'c1cc2c(cc1Cl)NC(=O)C2' M_ES2_00001 SMILES_CANONICAL 'c1cc2c(cc1Cl)NC(=O)C2' M_ES2_00001 InChI 'InChI=1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)' M_ES2_00001 InChIKey CENVPIZOTHULGJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ES2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ES4_00001 # _pdbx_chem_comp_model.id M_ES4_00001 _pdbx_chem_comp_model.comp_id ES4 # _pdbx_chem_comp_model_reference.model_id M_ES4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ETOZUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ES4_00001 experiment_temperature 125.0 M_ES4_00001 publication_doi 10.1039/b312629c M_ES4_00001 r_factor 3.43 M_ES4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ES4_00001 C10 C 0 7.323 6.518 11.049 1 M_ES4_00001 CL01 CL 0 5.863 8.261 9.595 2 M_ES4_00001 C02 C 0 6.926 6.915 9.794 3 M_ES4_00001 N03 N 0 7.319 6.278 8.696 4 M_ES4_00001 C04 C 0 8.139 5.222 8.872 5 M_ES4_00001 N05 N 0 8.597 4.722 10.013 6 M_ES4_00001 C06 C 0 8.166 5.398 11.077 7 M_ES4_00001 N07 N 0 8.406 5.149 12.403 8 M_ES4_00001 C08 C 0 7.728 6.117 13.091 9 M_ES4_00001 N09 N 0 7.064 6.959 12.339 10 M_ES4_00001 H04 H 0 8.426 4.782 8.080 11 M_ES4_00001 HN07 H 0 8.875 4.370 12.765 12 M_ES4_00001 H08 H 0 7.737 6.175 14.040 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ES4_00001 C10 C02 DOUB 1 M_ES4_00001 C10 C06 SING 2 M_ES4_00001 C10 N09 SING 3 M_ES4_00001 CL01 C02 SING 4 M_ES4_00001 C02 N03 SING 5 M_ES4_00001 N03 C04 DOUB 6 M_ES4_00001 C04 N05 SING 7 M_ES4_00001 N05 C06 DOUB 8 M_ES4_00001 C06 N07 SING 9 M_ES4_00001 N07 C08 SING 10 M_ES4_00001 C08 N09 DOUB 11 M_ES4_00001 C04 H04 SING 12 M_ES4_00001 N07 HN07 SING 13 M_ES4_00001 C08 H08 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ES4_00001 SMILES 'c1[nH]c2c(n1)c(ncn2)Cl' M_ES4_00001 SMILES_CANONICAL 'c1[nH]c2c(n1)c(ncn2)Cl' M_ES4_00001 InChI 'InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)' M_ES4_00001 InChIKey ZKBQDFAWXLTYKS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ES4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ES7_00001 # _pdbx_chem_comp_model.id M_ES7_00001 _pdbx_chem_comp_model.comp_id ES7 # _pdbx_chem_comp_model_reference.model_id M_ES7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WAJBOA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ES7_00001 experiment_temperature 100.0 M_ES7_00001 publication_doi None M_ES7_00001 r_factor 3.71 M_ES7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ES7_00001 C10 C 0 0.397 7.473 2.816 1 M_ES7_00001 C01 C 0 -1.749 8.100 1.634 2 M_ES7_00001 N02 N 0 -0.582 7.267 1.882 3 M_ES7_00001 C03 C 0 -0.267 6.080 1.231 4 M_ES7_00001 C04 C 0 -0.881 5.391 0.194 5 M_ES7_00001 C05 C 0 -0.257 4.226 -0.241 6 M_ES7_00001 C06 C 0 0.920 3.761 0.354 7 M_ES7_00001 C07 C 0 1.520 4.453 1.403 8 M_ES7_00001 C08 C 0 0.920 5.631 1.841 9 M_ES7_00001 N09 N 0 1.317 6.513 2.839 10 M_ES7_00001 N11 N 0 0.413 8.550 3.627 11 M_ES7_00001 H01 H 0 -2.245 8.224 2.471 12 M_ES7_00001 H01A H 0 -1.462 8.973 1.293 13 M_ES7_00001 H01B H 0 -2.326 7.665 0.974 14 M_ES7_00001 H04 H 0 -1.689 5.701 -0.200 15 M_ES7_00001 H05 H 0 -0.640 3.734 -0.958 16 M_ES7_00001 H06 H 0 1.318 2.958 0.036 17 M_ES7_00001 H07 H 0 2.317 4.130 1.809 18 M_ES7_00001 HN11 H 0 1.104 8.622 4.206 19 M_ES7_00001 HN1A H 0 -0.167 9.257 3.510 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ES7_00001 C10 N02 SING 1 M_ES7_00001 C10 N09 DOUB 2 M_ES7_00001 C10 N11 SING 3 M_ES7_00001 C01 N02 SING 4 M_ES7_00001 N02 C03 SING 5 M_ES7_00001 C03 C04 DOUB 6 M_ES7_00001 C03 C08 SING 7 M_ES7_00001 C04 C05 SING 8 M_ES7_00001 C05 C06 DOUB 9 M_ES7_00001 C06 C07 SING 10 M_ES7_00001 C07 C08 DOUB 11 M_ES7_00001 C08 N09 SING 12 M_ES7_00001 C01 H01 SING 13 M_ES7_00001 C01 H01A SING 14 M_ES7_00001 C01 H01B SING 15 M_ES7_00001 C04 H04 SING 16 M_ES7_00001 C05 H05 SING 17 M_ES7_00001 C06 H06 SING 18 M_ES7_00001 C07 H07 SING 19 M_ES7_00001 N11 HN11 SING 20 M_ES7_00001 N11 HN1A SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ES7_00001 SMILES Cn1c2ccccc2nc1N M_ES7_00001 SMILES_CANONICAL Cn1c2ccccc2nc1N M_ES7_00001 InChI 'InChI=1S/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)' M_ES7_00001 InChIKey XDFZKQJLNGNJAN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ES7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ESJ_00001 # _pdbx_chem_comp_model.id M_ESJ_00001 _pdbx_chem_comp_model.comp_id ESJ # _pdbx_chem_comp_model_reference.model_id M_ESJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUCIFN01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ESJ_00001 experiment_temperature 295.0 M_ESJ_00001 publication_doi '10.1016/0006-291X(71)90411-6' M_ESJ_00001 r_factor 3.4 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ESJ_00001 O O 0 -4.779 8.416 0.737 1 M_ESJ_00001 C C 0 -4.567 7.677 1.633 2 M_ESJ_00001 OXT O 0 -3.392 7.534 2.167 3 M_ESJ_00001 CA C 0 -5.593 6.765 2.263 4 M_ESJ_00001 N N 0 -5.187 5.370 1.979 5 M_ESJ_00001 CB C 0 -6.957 7.006 1.686 6 M_ESJ_00001 SAJ S 0 -7.109 5.844 0.293 7 M_ESJ_00001 CAM C 0 -5.843 4.895 1.016 8 M_ESJ_00001 CAO C 0 -5.510 3.567 0.483 9 M_ESJ_00001 NAI N 0 -6.097 2.961 -0.511 10 M_ESJ_00001 CAP C 0 -5.541 1.746 -0.759 11 M_ESJ_00001 CAE C 0 -5.945 0.838 -1.713 12 M_ESJ_00001 CAD C 0 -5.278 -0.351 -1.858 13 M_ESJ_00001 CAN C 0 -4.212 -0.657 -1.050 14 M_ESJ_00001 OAC O 0 -3.541 -1.821 -1.176 15 M_ESJ_00001 CAF C 0 -3.813 0.218 -0.052 16 M_ESJ_00001 CAQ C 0 -4.487 1.413 0.065 17 M_ESJ_00001 SAK S 0 -4.203 2.708 1.188 18 M_ESJ_00001 HXT H 0 -2.772 8.104 1.727 19 M_ESJ_00001 HA H 0 -5.540 6.868 3.081 20 M_ESJ_00001 HB1C H 0 -7.815 6.822 2.394 21 M_ESJ_00001 HB2C H 0 -7.038 7.902 1.365 22 M_ESJ_00001 HAE H 0 -6.677 1.171 -2.308 23 M_ESJ_00001 HAD H 0 -5.549 -1.011 -2.586 24 M_ESJ_00001 HAC H 0 -3.690 -2.113 -1.706 25 M_ESJ_00001 HAF H 0 -3.163 0.000 0.261 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ESJ_00001 O C DOUB 1 M_ESJ_00001 C OXT SING 2 M_ESJ_00001 C CA SING 3 M_ESJ_00001 CA N SING 4 M_ESJ_00001 CA CB SING 5 M_ESJ_00001 N CAM DOUB 6 M_ESJ_00001 CB SAJ SING 7 M_ESJ_00001 SAJ CAM SING 8 M_ESJ_00001 CAM CAO SING 9 M_ESJ_00001 CAO NAI DOUB 10 M_ESJ_00001 CAO SAK SING 11 M_ESJ_00001 NAI CAP SING 12 M_ESJ_00001 CAP CAE SING 13 M_ESJ_00001 CAP CAQ DOUB 14 M_ESJ_00001 CAE CAD DOUB 15 M_ESJ_00001 CAD CAN SING 16 M_ESJ_00001 CAN OAC SING 17 M_ESJ_00001 CAN CAF DOUB 18 M_ESJ_00001 CAF CAQ SING 19 M_ESJ_00001 CAQ SAK SING 20 M_ESJ_00001 OXT HXT SING 21 M_ESJ_00001 CA HA SING 22 M_ESJ_00001 CB HB1C SING 23 M_ESJ_00001 CB HB2C SING 24 M_ESJ_00001 CAE HAE SING 25 M_ESJ_00001 CAD HAD SING 26 M_ESJ_00001 OAC HAC SING 27 M_ESJ_00001 CAF HAF SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ESJ_00001 SMILES 'c1cc2c(cc1O)sc(n2)C3=NC(CS3)C(=O)O' M_ESJ_00001 SMILES_CANONICAL 'c1cc2c(cc1O)sc(n2)C3=N[C@H](CS3)C(=O)O' M_ESJ_00001 InChI ;InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1 ; M_ESJ_00001 InChIKey BJGNCJDXODQBOB-SSDOTTSWSA-N # _pdbx_chem_comp_model_audit.model_id M_ESJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ETA_00001 # _pdbx_chem_comp_model.id M_ETA_00001 _pdbx_chem_comp_model.comp_id ETA # _pdbx_chem_comp_model_reference.model_id M_ETA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAKKEL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ETA_00001 experiment_temperature 263.0 M_ETA_00001 publication_doi 10.1107/S0108270188013332 M_ETA_00001 r_factor 4.4 M_ETA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ETA_00001 CA C 0 0.592 2.167 3.473 1 M_ETA_00001 N N 0 0.841 3.421 2.790 2 M_ETA_00001 CB C 0 -0.565 2.212 4.455 3 M_ETA_00001 O O 0 -0.706 0.941 5.069 4 M_ETA_00001 HA1 H 0 1.420 2.134 4.071 5 M_ETA_00001 HA2 H 0 0.275 1.446 2.659 6 M_ETA_00001 HN1 H 0 1.615 3.307 2.540 7 M_ETA_00001 HN2 H 0 1.059 4.012 3.444 8 M_ETA_00001 HB1 H 0 -1.204 2.725 3.944 9 M_ETA_00001 HB2 H 0 -0.543 2.875 4.929 10 M_ETA_00001 HO H 0 -0.061 0.714 5.857 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ETA_00001 CA N SING 1 M_ETA_00001 CA CB SING 2 M_ETA_00001 CA HA1 SING 3 M_ETA_00001 CA HA2 SING 4 M_ETA_00001 N HN1 SING 5 M_ETA_00001 N HN2 SING 6 M_ETA_00001 CB O SING 7 M_ETA_00001 CB HB1 SING 8 M_ETA_00001 CB HB2 SING 9 M_ETA_00001 O HO SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ETA_00001 SMILES 'C(CO)N' M_ETA_00001 SMILES_CANONICAL 'C(CO)N' M_ETA_00001 InChI InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 M_ETA_00001 InChIKey HZAXFHJVJLSVMW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ETA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ETF_00001 # _pdbx_chem_comp_model.id M_ETF_00001 _pdbx_chem_comp_model.comp_id ETF # _pdbx_chem_comp_model_reference.model_id M_ETF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIKHIN01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ETF_00001 experiment_temperature 150.0 M_ETF_00001 publication_doi 10.1107/S1600536805032198 M_ETF_00001 r_factor 2.8 M_ETF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ETF_00001 C1 C 0 1.499 -0.027 0.804 1 M_ETF_00001 C2 C 0 0.920 1.052 1.670 2 M_ETF_00001 O O 0 1.111 0.750 3.026 3 M_ETF_00001 F1 F 0 2.815 -0.167 0.981 4 M_ETF_00001 F2 F 0 1.291 0.223 -0.493 5 M_ETF_00001 F3 F 0 0.956 -1.221 1.053 6 M_ETF_00001 H21 H 0 -0.036 1.039 1.488 7 M_ETF_00001 H22 H 0 1.381 1.858 1.429 8 M_ETF_00001 HO H 0 1.777 1.039 3.247 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ETF_00001 C1 C2 SING 1 M_ETF_00001 C1 F1 SING 2 M_ETF_00001 C1 F2 SING 3 M_ETF_00001 C1 F3 SING 4 M_ETF_00001 C2 O SING 5 M_ETF_00001 C2 H21 SING 6 M_ETF_00001 C2 H22 SING 7 M_ETF_00001 O HO SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ETF_00001 SMILES 'C(C(F)(F)F)O' M_ETF_00001 SMILES_CANONICAL 'C(C(F)(F)F)O' M_ETF_00001 InChI 'InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2' M_ETF_00001 InChIKey RHQDFWAXVIIEBN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ETF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ETI_00001 # _pdbx_chem_comp_model.id M_ETI_00001 _pdbx_chem_comp_model.comp_id ETI # _pdbx_chem_comp_model_reference.model_id M_ETI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CIYYUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ETI_00001 experiment_temperature 123.0 M_ETI_00001 publication_doi 10.1021/cg070643r M_ETI_00001 r_factor 6.48 M_ETI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ETI_00001 C1 C 0 1.995 4.180 -0.074 1 M_ETI_00001 C2 C 0 1.058 5.045 -0.896 2 M_ETI_00001 I I 0 3.529 5.363 0.823 3 M_ETI_00001 H11 H 0 1.491 3.726 0.619 4 M_ETI_00001 H12 H 0 2.398 3.507 -0.643 5 M_ETI_00001 H21 H 0 0.729 4.540 -1.643 6 M_ETI_00001 H22 H 0 1.532 5.816 -1.215 7 M_ETI_00001 H23 H 0 0.321 5.327 -0.349 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ETI_00001 C1 C2 SING 1 M_ETI_00001 C1 I SING 2 M_ETI_00001 C1 H11 SING 3 M_ETI_00001 C1 H12 SING 4 M_ETI_00001 C2 H21 SING 5 M_ETI_00001 C2 H22 SING 6 M_ETI_00001 C2 H23 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ETI_00001 SMILES CCI M_ETI_00001 SMILES_CANONICAL CCI M_ETI_00001 InChI InChI=1S/C2H5I/c1-2-3/h2H2,1H3 M_ETI_00001 InChIKey HVTICUPFWKNHNG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ETI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ETV_00001 # _pdbx_chem_comp_model.id M_ETV_00001 _pdbx_chem_comp_model.comp_id ETV # _pdbx_chem_comp_model_reference.model_id M_ETV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HAKJIM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ETV_00001 experiment_temperature 295.0 M_ETV_00001 publication_doi None M_ETV_00001 r_factor 3.8 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ETV_00001 O4 O 0 -1.222 12.234 6.451 1 M_ETV_00001 C9 C 0 -1.489 11.345 5.633 2 M_ETV_00001 N5 N 0 -0.867 10.139 5.660 3 M_ETV_00001 C10 C 0 -1.207 9.176 4.821 4 M_ETV_00001 N6 N 0 -0.545 8.028 4.832 5 M_ETV_00001 C11 C 0 -2.283 9.398 3.900 6 M_ETV_00001 F2 F 0 -2.650 8.374 3.093 7 M_ETV_00001 C12 C 0 -2.821 10.596 3.777 8 M_ETV_00001 N4 N 0 -2.428 11.609 4.633 9 M_ETV_00001 C13 C 0 -2.749 12.993 4.331 10 M_ETV_00001 O5 O 0 -1.967 13.331 3.179 11 M_ETV_00001 C15 C 0 -2.615 14.194 2.257 12 M_ETV_00001 C16 C 0 -2.774 13.464 0.952 13 M_ETV_00001 O6 O 0 -3.526 12.284 1.125 14 M_ETV_00001 S2 S 0 -4.138 14.776 3.042 15 M_ETV_00001 C14 C 0 -4.193 13.276 4.030 16 M_ETV_00001 HN61 H 0 -0.644 7.459 4.243 17 M_ETV_00001 HN62 H 0 0.183 7.962 5.438 18 M_ETV_00001 H12 H 0 -3.521 10.845 3.197 19 M_ETV_00001 H13 H 0 -2.449 13.702 4.968 20 M_ETV_00001 H15 H 0 -2.068 14.918 2.017 21 M_ETV_00001 H161 H 0 -1.944 13.199 0.508 22 M_ETV_00001 H162 H 0 -3.128 14.178 0.359 23 M_ETV_00001 HO6 H 0 -3.614 11.839 0.290 24 M_ETV_00001 H141 H 0 -4.704 12.538 3.608 25 M_ETV_00001 H142 H 0 -4.700 13.517 4.900 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ETV_00001 O4 C9 DOUB 1 M_ETV_00001 C9 N5 SING 2 M_ETV_00001 C9 N4 SING 3 M_ETV_00001 N5 C10 DOUB 4 M_ETV_00001 C10 N6 SING 5 M_ETV_00001 C10 C11 SING 6 M_ETV_00001 N6 HN61 SING 7 M_ETV_00001 N6 HN62 SING 8 M_ETV_00001 C11 F2 SING 9 M_ETV_00001 C11 C12 DOUB 10 M_ETV_00001 C12 N4 SING 11 M_ETV_00001 C12 H12 SING 12 M_ETV_00001 N4 C13 SING 13 M_ETV_00001 C13 O5 SING 14 M_ETV_00001 C13 C14 SING 15 M_ETV_00001 C13 H13 SING 16 M_ETV_00001 O5 C15 SING 17 M_ETV_00001 C15 C16 SING 18 M_ETV_00001 C15 S2 SING 19 M_ETV_00001 C15 H15 SING 20 M_ETV_00001 C16 O6 SING 21 M_ETV_00001 C16 H161 SING 22 M_ETV_00001 C16 H162 SING 23 M_ETV_00001 O6 HO6 SING 24 M_ETV_00001 S2 C14 SING 25 M_ETV_00001 C14 H141 SING 26 M_ETV_00001 C14 H142 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ETV_00001 SMILES 'c1c(c(nc(=O)n1C2CSC(O2)CO)N)F' M_ETV_00001 SMILES_CANONICAL 'c1c(c(nc(=O)n1[C@@H]2CS[C@@H](O2)CO)N)F' M_ETV_00001 InChI ;InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 ; M_ETV_00001 InChIKey XQSPYNMVSIKCOC-NTSWFWBYSA-N # _pdbx_chem_comp_model_audit.model_id M_ETV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ETX_00001 # _pdbx_chem_comp_model.id M_ETX_00001 _pdbx_chem_comp_model.comp_id ETX # _pdbx_chem_comp_model_reference.model_id M_ETX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XEGFEV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ETX_00001 experiment_temperature 293.0 M_ETX_00001 publication_doi 10.1016/j.ica.2005.10.059 M_ETX_00001 r_factor 4.48 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ETX_00001 C2 C 0 5.112 -0.536 9.952 1 M_ETX_00001 O2 O 0 4.198 0.511 9.681 2 M_ETX_00001 C3 C 0 4.170 0.870 8.288 3 M_ETX_00001 C4 C 0 3.496 2.065 8.074 4 M_ETX_00001 O1 O 0 4.014 -1.724 11.735 5 M_ETX_00001 C1 C 0 5.123 -0.870 11.415 6 M_ETX_00001 H21 H 0 4.862 -1.323 9.444 7 M_ETX_00001 H22 H 0 6.002 -0.267 9.676 8 M_ETX_00001 H31 H 0 3.736 0.164 7.782 9 M_ETX_00001 H32 H 0 5.080 0.953 7.961 10 M_ETX_00001 H41 H 0 2.549 1.937 8.257 11 M_ETX_00001 H42 H 0 3.613 2.343 7.149 12 M_ETX_00001 H43 H 0 3.853 2.748 8.668 13 M_ETX_00001 HO1 H 0 4.029 -1.930 12.662 14 M_ETX_00001 H11 H 0 5.067 -0.053 11.934 15 M_ETX_00001 H12 H 0 5.954 -1.317 11.640 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ETX_00001 C2 O2 SING 1 M_ETX_00001 C2 C1 SING 2 M_ETX_00001 C2 H21 SING 3 M_ETX_00001 C2 H22 SING 4 M_ETX_00001 O2 C3 SING 5 M_ETX_00001 C3 C4 SING 6 M_ETX_00001 C3 H31 SING 7 M_ETX_00001 C3 H32 SING 8 M_ETX_00001 C4 H41 SING 9 M_ETX_00001 C4 H42 SING 10 M_ETX_00001 C4 H43 SING 11 M_ETX_00001 O1 C1 SING 12 M_ETX_00001 O1 HO1 SING 13 M_ETX_00001 C1 H11 SING 14 M_ETX_00001 C1 H12 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ETX_00001 SMILES CCOCCO M_ETX_00001 SMILES_CANONICAL CCOCCO M_ETX_00001 InChI InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3 M_ETX_00001 InChIKey ZNQVEEAIQZEUHB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ETX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ETY_00001 # _pdbx_chem_comp_model.id M_ETY_00001 _pdbx_chem_comp_model.comp_id ETY # _pdbx_chem_comp_model_reference.model_id M_ETY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SOLXOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ETY_00001 experiment_temperature 200.0 M_ETY_00001 publication_doi 10.1107/S1600536809005108 M_ETY_00001 r_factor 3.48 M_ETY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ETY_00001 C8 C 0 4.416 8.495 8.218 1 M_ETY_00001 C7 C 0 3.693 7.553 7.324 2 M_ETY_00001 CG C 0 3.961 7.824 5.857 3 M_ETY_00001 C3 C 0 5.160 7.458 5.272 4 M_ETY_00001 C2 C 0 5.419 7.723 3.951 5 M_ETY_00001 C5 C 0 3.038 8.477 5.065 6 M_ETY_00001 C6 C 0 3.287 8.756 3.737 7 M_ETY_00001 C1 C 0 4.489 8.379 3.185 8 M_ETY_00001 O1 O 0 4.810 8.647 1.872 9 M_ETY_00001 H81 H 0 4.116 9.411 8.039 10 M_ETY_00001 H82 H 0 4.229 8.267 9.151 11 M_ETY_00001 H83 H 0 5.379 8.429 8.052 12 M_ETY_00001 H71 H 0 2.720 7.626 7.495 13 M_ETY_00001 H72 H 0 3.969 6.627 7.537 14 M_ETY_00001 H3 H 0 5.817 7.015 5.795 15 M_ETY_00001 H2 H 0 6.245 7.453 3.567 16 M_ETY_00001 H5 H 0 2.208 8.741 5.445 17 M_ETY_00001 H6 H 0 2.637 9.205 3.210 18 M_ETY_00001 HO1 H 0 4.167 9.043 1.503 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ETY_00001 C8 C7 SING 1 M_ETY_00001 C7 CG SING 2 M_ETY_00001 CG C3 DOUB 3 M_ETY_00001 CG C5 SING 4 M_ETY_00001 C3 C2 SING 5 M_ETY_00001 C2 C1 DOUB 6 M_ETY_00001 C5 C6 DOUB 7 M_ETY_00001 C6 C1 SING 8 M_ETY_00001 C1 O1 SING 9 M_ETY_00001 C8 H81 SING 10 M_ETY_00001 C8 H82 SING 11 M_ETY_00001 C8 H83 SING 12 M_ETY_00001 C7 H71 SING 13 M_ETY_00001 C7 H72 SING 14 M_ETY_00001 C3 H3 SING 15 M_ETY_00001 C2 H2 SING 16 M_ETY_00001 C5 H5 SING 17 M_ETY_00001 C6 H6 SING 18 M_ETY_00001 O1 HO1 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ETY_00001 SMILES 'CCc1ccc(cc1)O' M_ETY_00001 SMILES_CANONICAL 'CCc1ccc(cc1)O' M_ETY_00001 InChI 'InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3' M_ETY_00001 InChIKey HXDOZKJGKXYMEW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ETY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ETZ_00001 # _pdbx_chem_comp_model.id M_ETZ_00001 _pdbx_chem_comp_model.comp_id ETZ # _pdbx_chem_comp_model_reference.model_id M_ETZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XINTEV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ETZ_00001 experiment_temperature 100.0 M_ETZ_00001 publication_doi 10.1016/j.inoche.2013.01.032 M_ETZ_00001 r_factor 1.47 M_ETZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ETZ_00001 O1 O 0 8.091 1.359 3.089 1 M_ETZ_00001 C1 C 0 8.241 1.837 0.760 2 M_ETZ_00001 C2 C 0 7.655 2.276 2.078 3 M_ETZ_00001 C3 C 0 7.537 1.629 4.387 4 M_ETZ_00001 C4 C 0 8.095 2.872 5.043 5 M_ETZ_00001 H1 H 0 7.979 2.470 0.059 6 M_ETZ_00001 H2 H 0 7.906 0.944 0.535 7 M_ETZ_00001 H3 H 0 9.218 1.811 0.830 8 M_ETZ_00001 H4 H 0 7.959 3.192 2.297 9 M_ETZ_00001 H5 H 0 6.666 2.278 2.026 10 M_ETZ_00001 H6 H 0 6.556 1.728 4.300 11 M_ETZ_00001 H7 H 0 7.710 0.853 4.976 12 M_ETZ_00001 H8 H 0 7.713 2.968 5.939 13 M_ETZ_00001 H9 H 0 9.071 2.794 5.110 14 M_ETZ_00001 H10 H 0 7.867 3.656 4.502 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ETZ_00001 C4 C3 SING 1 M_ETZ_00001 C3 O1 SING 2 M_ETZ_00001 O1 C2 SING 3 M_ETZ_00001 C2 C1 SING 4 M_ETZ_00001 C1 H1 SING 5 M_ETZ_00001 C1 H2 SING 6 M_ETZ_00001 C1 H3 SING 7 M_ETZ_00001 C2 H4 SING 8 M_ETZ_00001 C2 H5 SING 9 M_ETZ_00001 C3 H6 SING 10 M_ETZ_00001 C3 H7 SING 11 M_ETZ_00001 C4 H8 SING 12 M_ETZ_00001 C4 H9 SING 13 M_ETZ_00001 C4 H10 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ETZ_00001 SMILES CCOCC M_ETZ_00001 SMILES_CANONICAL CCOCC M_ETZ_00001 InChI InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 M_ETZ_00001 InChIKey RTZKZFJDLAIYFH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ETZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ET_00001 # _pdbx_chem_comp_model.id M_ET_00001 _pdbx_chem_comp_model.comp_id ET # _pdbx_chem_comp_model_reference.model_id M_ET_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ETHIDB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ET_00001 experiment_temperature 295.0 M_ET_00001 publication_doi 10.1007/BF01200914 M_ET_00001 r_factor 5.8 M_ET_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ET_00001 C1 C 0 -1.849 3.132 9.780 1 M_ET_00001 C2 C 0 -1.723 2.569 8.557 2 M_ET_00001 C3 C 0 -1.141 3.278 7.506 3 M_ET_00001 C4 C 0 -0.649 4.536 7.727 4 M_ET_00001 N5 N 1 -0.255 6.427 9.232 5 M_ET_00001 C6 C 0 -0.315 7.008 10.435 6 M_ET_00001 C7 C 0 -1.072 7.026 12.762 7 M_ET_00001 C8 C 0 -1.686 6.426 13.828 8 M_ET_00001 C9 C 0 -2.143 5.113 13.669 9 M_ET_00001 C10 C 0 -2.036 4.442 12.488 10 M_ET_00001 C11 C 0 -0.950 6.364 11.526 11 M_ET_00001 C12 C 0 -1.467 5.047 11.346 12 M_ET_00001 C13 C 0 -1.356 4.440 10.062 13 M_ET_00001 C14 C 0 -0.764 5.134 9.003 14 M_ET_00001 C15 C 0 0.269 8.351 10.658 15 M_ET_00001 C16 C 0 1.516 8.462 11.274 16 M_ET_00001 C17 C 0 1.997 9.680 11.639 17 M_ET_00001 C18 C 0 1.277 10.821 11.406 18 M_ET_00001 C19 C 0 0.060 10.733 10.767 19 M_ET_00001 C20 C 0 -0.431 9.510 10.400 20 M_ET_00001 C21 C 0 0.484 7.127 8.131 21 M_ET_00001 C22 C 0 1.915 6.681 8.077 22 M_ET_00001 N23 N 0 -1.036 2.677 6.286 23 M_ET_00001 N24 N 0 -1.826 7.078 15.054 24 M_ET_00001 H1 H 0 -2.173 2.760 10.450 25 M_ET_00001 H2 H 0 -2.027 1.765 8.450 26 M_ET_00001 H4 H 0 -0.226 4.985 7.109 27 M_ET_00001 H7 H 0 -0.722 7.852 12.917 28 M_ET_00001 H9 H 0 -2.575 4.739 14.335 29 M_ET_00001 H10 H 0 -2.375 3.573 12.412 30 M_ET_00001 H16 H 0 1.829 7.777 11.499 31 M_ET_00001 H17 H 0 2.704 9.703 11.946 32 M_ET_00001 H18 H 0 1.705 11.532 11.791 33 M_ET_00001 H19 H 0 -0.617 11.479 10.858 34 M_ET_00001 H20 H 0 -1.148 9.414 10.023 35 M_ET_00001 H211 H 0 0.330 8.013 8.314 36 M_ET_00001 H212 H 0 -0.025 6.857 7.304 37 M_ET_00001 H221 H 0 2.379 7.114 7.304 38 M_ET_00001 H222 H 0 2.284 7.061 8.838 39 M_ET_00001 H223 H 0 1.963 5.830 7.906 40 M_ET_00001 H231 H 0 -0.818 3.220 5.730 41 M_ET_00001 H232 H 0 -1.326 2.043 6.157 42 M_ET_00001 H241 H 0 -2.678 6.847 15.306 43 M_ET_00001 H242 H 0 -1.769 7.959 14.918 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ET_00001 C1 C2 DOUB 1 M_ET_00001 C1 C13 SING 2 M_ET_00001 C1 H1 SING 3 M_ET_00001 C2 C3 SING 4 M_ET_00001 C2 H2 SING 5 M_ET_00001 C3 C4 DOUB 6 M_ET_00001 C3 N23 SING 7 M_ET_00001 C4 C14 SING 8 M_ET_00001 C4 H4 SING 9 M_ET_00001 N5 C6 DOUB 10 M_ET_00001 N5 C14 SING 11 M_ET_00001 N5 C21 SING 12 M_ET_00001 C6 C11 SING 13 M_ET_00001 C6 C15 SING 14 M_ET_00001 C7 C8 DOUB 15 M_ET_00001 C7 C11 SING 16 M_ET_00001 C7 H7 SING 17 M_ET_00001 C8 C9 SING 18 M_ET_00001 C8 N24 SING 19 M_ET_00001 C9 C10 DOUB 20 M_ET_00001 C9 H9 SING 21 M_ET_00001 C10 C12 SING 22 M_ET_00001 C10 H10 SING 23 M_ET_00001 C11 C12 DOUB 24 M_ET_00001 C12 C13 SING 25 M_ET_00001 C13 C14 DOUB 26 M_ET_00001 C15 C16 DOUB 27 M_ET_00001 C15 C20 SING 28 M_ET_00001 C16 C17 SING 29 M_ET_00001 C16 H16 SING 30 M_ET_00001 C17 C18 DOUB 31 M_ET_00001 C17 H17 SING 32 M_ET_00001 C18 C19 SING 33 M_ET_00001 C18 H18 SING 34 M_ET_00001 C19 C20 DOUB 35 M_ET_00001 C19 H19 SING 36 M_ET_00001 C20 H20 SING 37 M_ET_00001 C21 C22 SING 38 M_ET_00001 C21 H211 SING 39 M_ET_00001 C21 H212 SING 40 M_ET_00001 C22 H221 SING 41 M_ET_00001 C22 H222 SING 42 M_ET_00001 C22 H223 SING 43 M_ET_00001 N23 H231 SING 44 M_ET_00001 N23 H232 SING 45 M_ET_00001 N24 H241 SING 46 M_ET_00001 N24 H242 SING 47 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ET_00001 SMILES 'CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N' M_ET_00001 SMILES_CANONICAL 'CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N' M_ET_00001 InChI ;InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1 ; M_ET_00001 InChIKey QTANTQQOYSUMLC-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_ET_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EV1_00001 # _pdbx_chem_comp_model.id M_EV1_00001 _pdbx_chem_comp_model.comp_id EV1 # _pdbx_chem_comp_model_reference.model_id M_EV1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MVERIQ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EV1_00001 experiment_temperature 295.0 M_EV1_00001 publication_doi 10.1524/zkri.1996.211.9.649 M_EV1_00001 r_factor 3.06 M_EV1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EV1_00001 C25 C 0 1.402 5.491 4.579 1 M_EV1_00001 O24 O 0 0.670 6.275 3.656 2 M_EV1_00001 C16 C 0 1.365 7.001 2.730 3 M_EV1_00001 C15 C 0 0.568 7.666 1.794 4 M_EV1_00001 O22 O 0 -0.790 7.516 1.950 5 M_EV1_00001 C23 C 0 -1.622 8.118 0.976 6 M_EV1_00001 C14 C 0 1.164 8.406 0.816 7 M_EV1_00001 C13 C 0 2.558 8.506 0.747 8 M_EV1_00001 C17 C 0 2.745 7.118 2.663 9 M_EV1_00001 C12 C 0 3.360 7.874 1.673 10 M_EV1_00001 C11 C 0 4.872 7.979 1.611 11 M_EV1_00001 C10 C 0 5.524 8.639 2.814 12 M_EV1_00001 N9 N 0 6.270 7.830 3.556 13 M_EV1_00001 C8 C 0 6.912 8.361 4.635 14 M_EV1_00001 C7 C 0 6.819 9.663 5.005 15 M_EV1_00001 C2 C 0 6.014 10.536 4.255 16 M_EV1_00001 C3 C 0 5.364 10.026 3.103 17 M_EV1_00001 C4 C 0 4.567 10.907 2.319 18 M_EV1_00001 C5 C 0 4.401 12.214 2.683 19 M_EV1_00001 O20 O 0 3.629 13.127 2.032 20 M_EV1_00001 C21 C 0 2.817 12.666 0.948 21 M_EV1_00001 C6 C 0 5.049 12.717 3.852 22 M_EV1_00001 C1 C 0 5.837 11.905 4.606 23 M_EV1_00001 O18 O 0 4.786 14.027 4.133 24 M_EV1_00001 C19 C 0 5.401 14.584 5.300 25 M_EV1_00001 H251 H 0 2.084 4.961 4.120 26 M_EV1_00001 H252 H 0 0.735 4.922 5.030 27 M_EV1_00001 H253 H 0 2.007 6.138 5.060 28 M_EV1_00001 H17 H 0 3.291 6.637 3.214 29 M_EV1_00001 H14 H 0 0.643 8.840 0.208 30 M_EV1_00001 H231 H 0 -2.539 7.884 1.172 31 M_EV1_00001 H232 H 0 -1.405 9.139 0.963 32 M_EV1_00001 H233 H 0 -1.269 7.722 0.162 33 M_EV1_00001 H13 H 0 3.002 9.029 0.106 34 M_EV1_00001 H111 H 0 5.127 8.474 0.851 35 M_EV1_00001 H112 H 0 5.346 6.956 1.428 36 M_EV1_00001 H8 H 0 7.444 7.765 5.146 37 M_EV1_00001 H7 H 0 7.270 10.038 5.734 38 M_EV1_00001 H1 H 0 6.302 12.198 5.365 39 M_EV1_00001 H4 H 0 4.141 10.566 1.579 40 M_EV1_00001 H211 H 0 2.226 11.942 1.169 41 M_EV1_00001 H212 H 0 3.392 12.282 0.302 42 M_EV1_00001 H213 H 0 2.243 13.518 0.673 43 M_EV1_00001 H191 H 0 5.077 15.593 5.251 44 M_EV1_00001 H192 H 0 5.145 14.085 6.228 45 M_EV1_00001 H193 H 0 6.423 14.452 5.249 46 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EV1_00001 C25 O24 SING 1 M_EV1_00001 O24 C16 SING 2 M_EV1_00001 C16 C15 SING 3 M_EV1_00001 C16 C17 DOUB 4 M_EV1_00001 C15 O22 SING 5 M_EV1_00001 C15 C14 DOUB 6 M_EV1_00001 O22 C23 SING 7 M_EV1_00001 C14 C13 SING 8 M_EV1_00001 C13 C12 DOUB 9 M_EV1_00001 C17 C12 SING 10 M_EV1_00001 C12 C11 SING 11 M_EV1_00001 C11 C10 SING 12 M_EV1_00001 C10 N9 SING 13 M_EV1_00001 C10 C3 DOUB 14 M_EV1_00001 N9 C8 DOUB 15 M_EV1_00001 C8 C7 SING 16 M_EV1_00001 C7 C2 DOUB 17 M_EV1_00001 C2 C3 SING 18 M_EV1_00001 C2 C1 SING 19 M_EV1_00001 C3 C4 SING 20 M_EV1_00001 C4 C5 DOUB 21 M_EV1_00001 C5 O20 SING 22 M_EV1_00001 C5 C6 SING 23 M_EV1_00001 O20 C21 SING 24 M_EV1_00001 C6 C1 DOUB 25 M_EV1_00001 C6 O18 SING 26 M_EV1_00001 O18 C19 SING 27 M_EV1_00001 C25 H251 SING 28 M_EV1_00001 C25 H252 SING 29 M_EV1_00001 C25 H253 SING 30 M_EV1_00001 C17 H17 SING 31 M_EV1_00001 C14 H14 SING 32 M_EV1_00001 C23 H231 SING 33 M_EV1_00001 C23 H232 SING 34 M_EV1_00001 C23 H233 SING 35 M_EV1_00001 C13 H13 SING 36 M_EV1_00001 C11 H111 SING 37 M_EV1_00001 C11 H112 SING 38 M_EV1_00001 C8 H8 SING 39 M_EV1_00001 C7 H7 SING 40 M_EV1_00001 C1 H1 SING 41 M_EV1_00001 C4 H4 SING 42 M_EV1_00001 C21 H211 SING 43 M_EV1_00001 C21 H212 SING 44 M_EV1_00001 C21 H213 SING 45 M_EV1_00001 C19 H191 SING 46 M_EV1_00001 C19 H192 SING 47 M_EV1_00001 C19 H193 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EV1_00001 SMILES 'COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC' M_EV1_00001 SMILES_CANONICAL 'COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC' M_EV1_00001 InChI ;InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 ; M_EV1_00001 InChIKey XQYZDYMELSJDRZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EV1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EVP_00001 # _pdbx_chem_comp_model.id M_EVP_00001 _pdbx_chem_comp_model.comp_id EVP # _pdbx_chem_comp_model_reference.model_id M_EVP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEZREO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EVP_00001 experiment_temperature 293.0 M_EVP_00001 publication_doi 10.2116/analscix.23.x29 M_EVP_00001 r_factor 9.9 M_EVP_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EVP_00001 C1 C 0 10.598 4.487 2.322 1 M_EVP_00001 O1 O 0 10.204 3.412 3.197 2 M_EVP_00001 C2 C 0 8.469 4.916 3.080 3 M_EVP_00001 O2 O 0 9.543 5.482 2.313 4 M_EVP_00001 C3 C 0 7.266 5.432 3.340 5 M_EVP_00001 O3 O 0 2.511 3.642 6.563 6 M_EVP_00001 C4 C 0 6.406 4.611 4.117 7 M_EVP_00001 O4 O 0 2.295 5.730 5.806 8 M_EVP_00001 C5 C 0 4.996 5.177 4.328 9 M_EVP_00001 O5 O 0 1.344 6.577 1.225 10 M_EVP_00001 C6 C 0 4.411 4.493 5.585 11 M_EVP_00001 O6 O 0 1.888 4.568 -0.383 12 M_EVP_00001 C7 C 0 2.976 4.748 5.979 13 M_EVP_00001 O7 O 0 3.826 2.803 0.041 14 M_EVP_00001 C8 C 0 3.590 2.610 6.633 15 M_EVP_00001 O8 O 0 6.525 2.917 6.980 16 M_EVP_00001 C9 C 0 4.576 3.002 5.517 17 M_EVP_00001 O9 O 0 5.817 1.071 8.215 18 M_EVP_00001 C10 C 0 5.983 2.629 5.647 19 M_EVP_00001 O10 O 0 5.364 -1.734 10.469 20 M_EVP_00001 C11 C 0 6.839 3.449 4.665 21 M_EVP_00001 O11 O 0 7.294 -0.630 11.066 22 M_EVP_00001 C12 C 0 8.101 2.952 4.398 23 M_EVP_00001 O12 O 0 9.033 1.622 10.825 24 M_EVP_00001 C13 C 0 8.939 3.704 3.591 25 M_EVP_00001 O13 O 0 9.033 2.952 8.290 26 M_EVP_00001 C14 C 0 4.141 4.991 3.078 27 M_EVP_00001 C15 C 0 3.122 5.830 2.824 28 M_EVP_00001 C16 C 0 2.338 5.755 1.649 29 M_EVP_00001 C17 C 0 2.634 4.730 0.743 30 M_EVP_00001 C18 C 0 3.654 3.828 1.027 31 M_EVP_00001 C19 C 0 4.413 3.940 2.188 32 M_EVP_00001 C20 C 0 1.070 7.663 2.092 33 M_EVP_00001 C21 C 0 4.746 1.827 0.264 34 M_EVP_00001 C22 C 0 7.020 1.840 7.694 35 M_EVP_00001 C23 C 0 6.226 -0.019 9.046 36 M_EVP_00001 C24 C 0 5.053 -0.733 9.562 37 M_EVP_00001 C25 C 0 6.069 -1.255 11.517 38 M_EVP_00001 C26 C 0 7.008 0.410 10.165 39 M_EVP_00001 C27 C 0 8.222 1.175 9.768 40 M_EVP_00001 C28 C 0 7.834 2.269 8.801 41 M_EVP_00001 C29 C 0 6.495 -2.349 12.420 42 M_EVP_00001 H1 H 0 11.406 4.917 2.680 43 M_EVP_00001 H1A H 0 10.789 4.189 1.457 44 M_EVP_00001 H3 H 0 7.023 6.307 3.003 45 M_EVP_00001 H5 H 0 5.032 6.104 4.479 46 M_EVP_00001 H6 H 0 4.941 4.802 6.301 47 M_EVP_00001 HO6 H 0 1.238 5.258 -0.435 48 M_EVP_00001 H8 H 0 3.161 1.767 6.416 49 M_EVP_00001 H8A H 0 3.951 2.613 7.449 50 M_EVP_00001 H9 H 0 4.233 2.723 4.646 51 M_EVP_00001 H10 H 0 6.055 1.712 5.506 52 M_EVP_00001 H12 H 0 8.469 2.183 4.765 53 M_EVP_00001 HO12 H 0 9.778 2.096 10.474 54 M_EVP_00001 HO13 H 0 9.571 3.236 9.019 55 M_EVP_00001 H15 H 0 2.902 6.551 3.431 56 M_EVP_00001 H19 H 0 5.088 3.288 2.335 57 M_EVP_00001 H20 H 0 1.563 8.410 1.868 58 M_EVP_00001 H20A H 0 0.118 7.865 2.011 59 M_EVP_00001 H20B H 0 1.222 7.410 2.993 60 M_EVP_00001 H21 H 0 4.265 1.052 0.690 61 M_EVP_00001 H21A H 0 5.069 1.493 -0.562 62 M_EVP_00001 H21B H 0 5.408 2.088 0.826 63 M_EVP_00001 H22 H 0 7.573 1.292 7.127 64 M_EVP_00001 H23 H 0 6.730 -0.613 8.452 65 M_EVP_00001 H24 H 0 4.486 -0.063 9.977 66 M_EVP_00001 H24A H 0 4.569 -1.094 8.823 67 M_EVP_00001 H25 H 0 5.590 -0.636 11.967 68 M_EVP_00001 H26 H 0 6.484 1.075 10.595 69 M_EVP_00001 H27 H 0 8.773 0.581 9.217 70 M_EVP_00001 H28 H 0 7.446 2.997 9.270 71 M_EVP_00001 H29 H 0 5.881 -3.042 12.458 72 M_EVP_00001 H29A H 0 6.587 -2.025 13.351 73 M_EVP_00001 H29B H 0 7.370 -2.687 12.186 74 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EVP_00001 C1 O1 SING 1 M_EVP_00001 C1 O2 SING 2 M_EVP_00001 O1 C13 SING 3 M_EVP_00001 C2 O2 SING 4 M_EVP_00001 C2 C3 DOUB 5 M_EVP_00001 C2 C13 SING 6 M_EVP_00001 C3 C4 SING 7 M_EVP_00001 O3 C7 SING 8 M_EVP_00001 O3 C8 SING 9 M_EVP_00001 C4 C5 SING 10 M_EVP_00001 C4 C11 DOUB 11 M_EVP_00001 O4 C7 DOUB 12 M_EVP_00001 C5 C6 SING 13 M_EVP_00001 C5 C14 SING 14 M_EVP_00001 O5 C16 SING 15 M_EVP_00001 O5 C20 SING 16 M_EVP_00001 C6 C7 SING 17 M_EVP_00001 C6 C9 SING 18 M_EVP_00001 O6 C17 SING 19 M_EVP_00001 O7 C18 SING 20 M_EVP_00001 O7 C21 SING 21 M_EVP_00001 C8 C9 SING 22 M_EVP_00001 O8 C10 SING 23 M_EVP_00001 O8 C22 SING 24 M_EVP_00001 C9 C10 SING 25 M_EVP_00001 O9 C22 SING 26 M_EVP_00001 O9 C23 SING 27 M_EVP_00001 C10 C11 SING 28 M_EVP_00001 O10 C24 SING 29 M_EVP_00001 O10 C25 SING 30 M_EVP_00001 C11 C12 SING 31 M_EVP_00001 O11 C25 SING 32 M_EVP_00001 O11 C26 SING 33 M_EVP_00001 C12 C13 DOUB 34 M_EVP_00001 O12 C27 SING 35 M_EVP_00001 O13 C28 SING 36 M_EVP_00001 C14 C15 DOUB 37 M_EVP_00001 C14 C19 SING 38 M_EVP_00001 C15 C16 SING 39 M_EVP_00001 C16 C17 DOUB 40 M_EVP_00001 C17 C18 SING 41 M_EVP_00001 C18 C19 DOUB 42 M_EVP_00001 C22 C28 SING 43 M_EVP_00001 C23 C24 SING 44 M_EVP_00001 C23 C26 SING 45 M_EVP_00001 C25 C29 SING 46 M_EVP_00001 C26 C27 SING 47 M_EVP_00001 C27 C28 SING 48 M_EVP_00001 C1 H1 SING 49 M_EVP_00001 C1 H1A SING 50 M_EVP_00001 C3 H3 SING 51 M_EVP_00001 C5 H5 SING 52 M_EVP_00001 C6 H6 SING 53 M_EVP_00001 O6 HO6 SING 54 M_EVP_00001 C8 H8 SING 55 M_EVP_00001 C8 H8A SING 56 M_EVP_00001 C9 H9 SING 57 M_EVP_00001 C10 H10 SING 58 M_EVP_00001 C12 H12 SING 59 M_EVP_00001 O12 HO12 SING 60 M_EVP_00001 O13 HO13 SING 61 M_EVP_00001 C15 H15 SING 62 M_EVP_00001 C19 H19 SING 63 M_EVP_00001 C20 H20 SING 64 M_EVP_00001 C20 H20A SING 65 M_EVP_00001 C20 H20B SING 66 M_EVP_00001 C21 H21 SING 67 M_EVP_00001 C21 H21A SING 68 M_EVP_00001 C21 H21B SING 69 M_EVP_00001 C22 H22 SING 70 M_EVP_00001 C23 H23 SING 71 M_EVP_00001 C24 H24 SING 72 M_EVP_00001 C24 H24A SING 73 M_EVP_00001 C25 H25 SING 74 M_EVP_00001 C26 H26 SING 75 M_EVP_00001 C27 H27 SING 76 M_EVP_00001 C28 H28 SING 77 M_EVP_00001 C29 H29 SING 78 M_EVP_00001 C29 H29A SING 79 M_EVP_00001 C29 H29B SING 80 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EVP_00001 SMILES 'CC1OCC2C(O1)C(C(C(O2)OC3c4cc5c(cc4C(C6C3COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O' M_EVP_00001 SMILES_CANONICAL ;C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@@H]3c4cc5c(cc4[C@H]([C@@H]6[C@@H]3COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O ; M_EVP_00001 InChI ;InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 ; M_EVP_00001 InChIKey VJJPUSNTGOMMGY-MRVIYFEKSA-N # _pdbx_chem_comp_model_audit.model_id M_EVP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EXM_00001 # _pdbx_chem_comp_model.id M_EXM_00001 _pdbx_chem_comp_model.comp_id EXM # _pdbx_chem_comp_model_reference.model_id M_EXM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEKFAN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EXM_00001 experiment_temperature 133.0 M_EXM_00001 publication_doi None M_EXM_00001 r_factor 3.5 M_EXM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EXM_00001 C C 0 0.789 4.880 9.705 1 M_EXM_00001 C1 C 0 4.642 5.150 6.657 2 M_EXM_00001 O1 O 0 2.027 3.556 4.842 3 M_EXM_00001 C2 C 0 4.021 4.533 5.649 4 M_EXM_00001 O2 O 0 8.575 4.497 12.868 5 M_EXM_00001 C3 C 0 2.661 4.009 5.795 6 M_EXM_00001 C4 C 0 2.095 4.051 7.144 7 M_EXM_00001 C5 C 0 2.706 4.670 8.173 8 M_EXM_00001 C6 C 0 2.096 4.676 9.524 9 M_EXM_00001 C7 C 0 3.043 4.393 10.662 10 M_EXM_00001 C8 C 0 4.368 5.149 10.551 11 M_EXM_00001 C9 C 0 5.005 4.926 9.156 12 M_EXM_00001 C10 C 0 4.035 5.392 8.013 13 M_EXM_00001 C11 C 0 6.414 5.560 9.059 14 M_EXM_00001 C12 C 0 7.351 5.119 10.194 15 M_EXM_00001 C13 C 0 6.710 5.372 11.550 16 M_EXM_00001 C14 C 0 5.350 4.657 11.607 17 M_EXM_00001 C15 C 0 4.965 4.686 13.097 18 M_EXM_00001 C16 C 0 6.317 4.403 13.785 19 M_EXM_00001 C17 C 0 7.388 4.733 12.753 20 M_EXM_00001 C18 C 0 6.627 6.884 11.876 21 M_EXM_00001 C19 C 0 3.767 6.923 8.094 22 M_EXM_00001 H1 H 0 0.426 4.879 10.582 23 M_EXM_00001 H2 H 0 0.223 5.025 8.956 24 M_EXM_00001 H1A H 0 5.528 5.457 6.509 25 M_EXM_00001 H2A H 0 4.470 4.431 4.819 26 M_EXM_00001 H4 H 0 1.261 3.624 7.301 27 M_EXM_00001 H17 H 0 2.603 4.640 11.514 28 M_EXM_00001 H27 H 0 3.229 3.421 10.689 29 M_EXM_00001 H8 H 0 4.202 6.126 10.685 30 M_EXM_00001 H9 H 0 5.124 3.939 9.049 31 M_EXM_00001 H111 H 0 6.326 6.546 9.078 32 M_EXM_00001 H211 H 0 6.820 5.310 8.191 33 M_EXM_00001 H112 H 0 7.554 4.155 10.100 34 M_EXM_00001 H212 H 0 8.203 5.619 10.134 35 M_EXM_00001 H14 H 0 5.533 3.699 11.388 36 M_EXM_00001 H115 H 0 4.606 5.571 13.359 37 M_EXM_00001 H215 H 0 4.299 3.986 13.310 38 M_EXM_00001 H116 H 0 6.377 3.453 14.057 39 M_EXM_00001 H216 H 0 6.423 4.970 14.590 40 M_EXM_00001 H118 H 0 6.020 7.322 11.243 41 M_EXM_00001 H218 H 0 7.520 7.283 11.804 42 M_EXM_00001 H318 H 0 6.289 7.003 12.789 43 M_EXM_00001 H119 H 0 3.126 7.180 7.399 44 M_EXM_00001 H219 H 0 4.608 7.409 7.958 45 M_EXM_00001 H319 H 0 3.401 7.143 8.976 46 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EXM_00001 C18 C13 SING 1 M_EXM_00001 O2 C17 DOUB 2 M_EXM_00001 C12 C11 SING 3 M_EXM_00001 C12 C13 SING 4 M_EXM_00001 C11 C9 SING 5 M_EXM_00001 C13 C17 SING 6 M_EXM_00001 C13 C14 SING 7 M_EXM_00001 C17 C16 SING 8 M_EXM_00001 C19 C10 SING 9 M_EXM_00001 C1 C10 SING 10 M_EXM_00001 C1 C2 DOUB 11 M_EXM_00001 C9 C10 SING 12 M_EXM_00001 C9 C8 SING 13 M_EXM_00001 C16 C15 SING 14 M_EXM_00001 C10 C5 SING 15 M_EXM_00001 C14 C8 SING 16 M_EXM_00001 C14 C15 SING 17 M_EXM_00001 C2 C3 SING 18 M_EXM_00001 C8 C7 SING 19 M_EXM_00001 C5 C6 SING 20 M_EXM_00001 C5 C4 DOUB 21 M_EXM_00001 C3 O1 DOUB 22 M_EXM_00001 C3 C4 SING 23 M_EXM_00001 C7 C6 SING 24 M_EXM_00001 C6 C DOUB 25 M_EXM_00001 C H1 SING 26 M_EXM_00001 C H2 SING 27 M_EXM_00001 C1 H1A SING 28 M_EXM_00001 C2 H2A SING 29 M_EXM_00001 C4 H4 SING 30 M_EXM_00001 C7 H17 SING 31 M_EXM_00001 C7 H27 SING 32 M_EXM_00001 C8 H8 SING 33 M_EXM_00001 C9 H9 SING 34 M_EXM_00001 C11 H111 SING 35 M_EXM_00001 C11 H211 SING 36 M_EXM_00001 C12 H112 SING 37 M_EXM_00001 C12 H212 SING 38 M_EXM_00001 C14 H14 SING 39 M_EXM_00001 C15 H115 SING 40 M_EXM_00001 C15 H215 SING 41 M_EXM_00001 C16 H116 SING 42 M_EXM_00001 C16 H216 SING 43 M_EXM_00001 C18 H118 SING 44 M_EXM_00001 C18 H218 SING 45 M_EXM_00001 C18 H318 SING 46 M_EXM_00001 C19 H119 SING 47 M_EXM_00001 C19 H219 SING 48 M_EXM_00001 C19 H319 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EXM_00001 SMILES 'CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C' M_EXM_00001 SMILES_CANONICAL 'C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C' M_EXM_00001 InChI ;InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 ; M_EXM_00001 InChIKey BFYIZQONLCFLEV-DAELLWKTSA-N # _pdbx_chem_comp_model_audit.model_id M_EXM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_EYK_00001 # _pdbx_chem_comp_model.id M_EYK_00001 _pdbx_chem_comp_model.comp_id EYK # _pdbx_chem_comp_model_reference.model_id M_EYK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIYYOB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EYK_00001 experiment_temperature 97.0 M_EYK_00001 publication_doi 10.1021/cg401889h M_EYK_00001 r_factor 3.74 M_EYK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EYK_00001 CAA C 0 -2.602 4.881 12.873 1 M_EYK_00001 CAL C 0 -3.560 5.983 12.379 2 M_EYK_00001 CAB C 0 -2.964 7.374 12.639 3 M_EYK_00001 CAC C 0 -4.848 5.877 13.205 4 M_EYK_00001 CAK C 0 -3.828 5.785 10.884 5 M_EYK_00001 CAH C 0 -5.105 5.483 10.413 6 M_EYK_00001 CAI C 0 -5.366 5.262 9.067 7 M_EYK_00001 OAD O 0 -6.675 5.027 8.700 8 M_EYK_00001 CAF C 0 -4.345 5.348 8.132 9 M_EYK_00001 CAG C 0 -3.064 5.644 8.573 10 M_EYK_00001 CAJ C 0 -2.797 5.851 9.924 11 M_EYK_00001 OAE O 0 -1.519 6.116 10.334 12 M_EYK_00001 HAA H 0 -2.477 4.966 13.841 13 M_EYK_00001 HAAA H 0 -2.983 4.001 12.669 14 M_EYK_00001 HAAB H 0 -1.737 4.973 12.422 15 M_EYK_00001 HAB H 0 -2.122 7.466 12.145 16 M_EYK_00001 HABA H 0 -2.794 7.483 13.598 17 M_EYK_00001 HABB H 0 -3.595 8.062 12.339 18 M_EYK_00001 HAC H 0 -5.493 6.545 12.891 19 M_EYK_00001 HACA H 0 -5.230 4.981 13.101 20 M_EYK_00001 HACB H 0 -4.645 6.039 14.150 21 M_EYK_00001 HAH H 0 -5.821 5.426 11.034 22 M_EYK_00001 HOAD H 0 -6.699 4.409 8.130 23 M_EYK_00001 HAF H 0 -4.520 5.207 7.209 24 M_EYK_00001 HAG H 0 -2.356 5.707 7.943 25 M_EYK_00001 HOAE H 0 -0.975 5.800 9.777 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EYK_00001 CAA CAL SING 1 M_EYK_00001 CAL CAB SING 2 M_EYK_00001 CAL CAC SING 3 M_EYK_00001 CAL CAK SING 4 M_EYK_00001 CAK CAH DOUB 5 M_EYK_00001 CAK CAJ SING 6 M_EYK_00001 CAH CAI SING 7 M_EYK_00001 CAI OAD SING 8 M_EYK_00001 CAI CAF DOUB 9 M_EYK_00001 CAF CAG SING 10 M_EYK_00001 CAG CAJ DOUB 11 M_EYK_00001 CAJ OAE SING 12 M_EYK_00001 CAA HAA SING 13 M_EYK_00001 CAA HAAA SING 14 M_EYK_00001 CAA HAAB SING 15 M_EYK_00001 CAB HAB SING 16 M_EYK_00001 CAB HABA SING 17 M_EYK_00001 CAB HABB SING 18 M_EYK_00001 CAC HAC SING 19 M_EYK_00001 CAC HACA SING 20 M_EYK_00001 CAC HACB SING 21 M_EYK_00001 CAH HAH SING 22 M_EYK_00001 OAD HOAD SING 23 M_EYK_00001 CAF HAF SING 24 M_EYK_00001 CAG HAG SING 25 M_EYK_00001 OAE HOAE SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EYK_00001 SMILES 'CC(C)(C)c1cc(ccc1O)O' M_EYK_00001 SMILES_CANONICAL 'CC(C)(C)c1cc(ccc1O)O' M_EYK_00001 InChI 'InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3' M_EYK_00001 InChIKey BGNXCDMCOKJUMV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_EYK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_F01_00001 # _pdbx_chem_comp_model.id M_F01_00001 _pdbx_chem_comp_model.comp_id F01 # _pdbx_chem_comp_model_reference.model_id M_F01_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NEZFIH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_F01_00001 experiment_temperature 295.0 M_F01_00001 publication_doi None M_F01_00001 r_factor 4.4 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_F01_00001 O1 O 0 3.583 -0.332 -0.148 1 M_F01_00001 C6 C 0 3.821 0.353 0.852 2 M_F01_00001 N1 N 0 3.678 -0.126 2.107 3 M_F01_00001 C7 C 0 3.966 0.638 3.176 4 M_F01_00001 N2 N 0 3.847 0.153 4.397 5 M_F01_00001 C8 C 0 4.414 1.965 2.977 6 M_F01_00001 F1 F 0 4.743 2.689 4.058 7 M_F01_00001 C9 C 0 4.547 2.457 1.734 8 M_F01_00001 N3 N 0 4.251 1.663 0.668 9 M_F01_00001 C1 C 0 4.505 2.076 -0.737 10 M_F01_00001 O4 O 0 5.381 3.196 -0.711 11 M_F01_00001 C4 C 0 4.775 4.292 -1.425 12 M_F01_00001 C5 C 0 5.217 5.616 -0.844 13 M_F01_00001 O5 O 0 4.802 5.804 0.485 14 M_F01_00001 C3 C 0 3.286 4.002 -1.313 15 M_F01_00001 O3 O 0 2.503 4.664 -2.290 16 M_F01_00001 C2 C 0 3.250 2.484 -1.477 17 M_F01_00001 O2 O 0 3.453 2.094 -2.838 18 M_F01_00001 HN2 H 0 4.734 0.188 4.858 19 M_F01_00001 HN2A H 0 3.533 -0.795 4.351 20 M_F01_00001 H9 H 0 4.884 3.472 1.582 21 M_F01_00001 H1 H 0 4.978 1.242 -1.277 22 M_F01_00001 H4 H 0 5.065 4.253 -2.485 23 M_F01_00001 H5 H 0 4.796 6.425 -1.459 24 M_F01_00001 H5A H 0 6.315 5.663 -0.877 25 M_F01_00001 HO5 H 0 5.106 6.648 0.796 26 M_F01_00001 H3 H 0 2.943 4.262 -0.301 27 M_F01_00001 HO3 H 0 2.552 5.603 -2.154 28 M_F01_00001 H2 H 0 2.346 2.047 -1.028 29 M_F01_00001 HO2 H 0 2.689 2.328 -3.352 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_F01_00001 O1 C6 DOUB 1 M_F01_00001 C6 N1 SING 2 M_F01_00001 C6 N3 SING 3 M_F01_00001 N1 C7 DOUB 4 M_F01_00001 C7 N2 SING 5 M_F01_00001 C7 C8 SING 6 M_F01_00001 C8 F1 SING 7 M_F01_00001 C8 C9 DOUB 8 M_F01_00001 C9 N3 SING 9 M_F01_00001 N3 C1 SING 10 M_F01_00001 C1 O4 SING 11 M_F01_00001 C1 C2 SING 12 M_F01_00001 O4 C4 SING 13 M_F01_00001 C4 C5 SING 14 M_F01_00001 C4 C3 SING 15 M_F01_00001 C5 O5 SING 16 M_F01_00001 C3 O3 SING 17 M_F01_00001 C3 C2 SING 18 M_F01_00001 C2 O2 SING 19 M_F01_00001 N2 HN2 SING 20 M_F01_00001 N2 HN2A SING 21 M_F01_00001 C9 H9 SING 22 M_F01_00001 C1 H1 SING 23 M_F01_00001 C4 H4 SING 24 M_F01_00001 C5 H5 SING 25 M_F01_00001 C5 H5A SING 26 M_F01_00001 O5 HO5 SING 27 M_F01_00001 C3 H3 SING 28 M_F01_00001 O3 HO3 SING 29 M_F01_00001 C2 H2 SING 30 M_F01_00001 O2 HO2 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_F01_00001 SMILES 'c1c(c(nc(=O)n1C2C(C(C(O2)CO)O)O)N)F' M_F01_00001 SMILES_CANONICAL 'c1c(c(nc(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)F' M_F01_00001 InChI ;InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1 ; M_F01_00001 InChIKey STRZQWQNZQMHQR-UAKXSSHOSA-N # _pdbx_chem_comp_model_audit.model_id M_F01_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_F15_00001 # _pdbx_chem_comp_model.id M_F15_00001 _pdbx_chem_comp_model.comp_id F15 # _pdbx_chem_comp_model_reference.model_id M_F15_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZDDP02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_F15_00001 experiment_temperature 324.0 M_F15_00001 publication_doi 10.1002/chem.200600955 M_F15_00001 r_factor 4.74 M_F15_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_F15_00001 C1 C 0 -5.843 4.109 16.059 1 M_F15_00001 O2 O 0 -6.500 3.063 15.501 2 M_F15_00001 O3 O 0 -6.176 4.658 17.086 3 M_F15_00001 C4 C 0 -4.693 4.441 15.215 4 M_F15_00001 C5 C 0 -4.540 3.652 13.910 5 M_F15_00001 C6 C 0 -3.095 3.419 11.799 6 M_F15_00001 C7 C 0 -1.807 3.875 11.106 7 M_F15_00001 C8 C 0 -3.273 4.083 13.168 8 M_F15_00001 C9 C 0 -1.628 3.321 9.691 9 M_F15_00001 C10 C 0 -0.349 3.836 9.026 10 M_F15_00001 C11 C 0 -0.157 3.349 7.585 11 M_F15_00001 C12 C 0 1.119 3.900 6.944 12 M_F15_00001 C13 C 0 1.322 3.440 5.497 13 M_F15_00001 C2 C 0 2.604 3.999 4.875 14 M_F15_00001 C3 C 0 2.820 3.551 3.428 15 M_F15_00001 C14 C 0 4.120 4.091 2.824 16 M_F15_00001 C15 C 0 4.337 3.623 1.386 17 M_F15_00001 HO2 H 0 -7.258 2.813 16.059 18 M_F15_00001 H22 H 0 -3.795 4.314 15.839 19 M_F15_00001 H23 H 0 -4.767 5.516 14.990 20 M_F15_00001 H24 H 0 -5.419 3.819 13.264 21 M_F15_00001 H25 H 0 -4.487 2.569 14.110 22 M_F15_00001 H26 H 0 -3.083 2.321 11.918 23 M_F15_00001 H1 H 0 -3.965 3.660 11.163 24 M_F15_00001 H27 H 0 -0.941 3.583 11.727 25 M_F15_00001 H2 H 0 -1.801 4.980 11.060 26 M_F15_00001 H28 H 0 -2.393 3.859 13.796 27 M_F15_00001 H29 H 0 -3.292 5.179 13.033 28 M_F15_00001 H30 H 0 -1.612 2.218 9.724 29 M_F15_00001 H31 H 0 -2.501 3.605 9.076 30 M_F15_00001 H33 H 0 0.523 3.532 9.631 31 M_F15_00001 H5 H 0 -0.362 4.942 9.030 32 M_F15_00001 H34 H 0 -0.129 2.245 7.572 33 M_F15_00001 H6 H 0 -1.031 3.649 6.979 34 M_F15_00001 H36 H 0 1.991 3.595 7.548 35 M_F15_00001 H37 H 0 1.091 5.005 6.970 36 M_F15_00001 H3 H 0 1.351 2.336 5.466 37 M_F15_00001 H4 H 0 0.452 3.749 4.891 38 M_F15_00001 H7 H 0 3.470 3.686 5.486 39 M_F15_00001 H8 H 0 2.576 5.103 4.914 40 M_F15_00001 H9 H 0 2.832 2.447 3.386 41 M_F15_00001 H10 H 0 1.966 3.881 2.811 42 M_F15_00001 H11 H 0 4.974 3.769 3.446 43 M_F15_00001 H12 H 0 4.108 5.195 2.855 44 M_F15_00001 H13 H 0 5.282 4.010 0.974 45 M_F15_00001 H14 H 0 4.371 2.523 1.336 46 M_F15_00001 H15 H 0 3.517 3.967 0.734 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_F15_00001 C1 O2 SING 1 M_F15_00001 C1 O3 DOUB 2 M_F15_00001 C1 C4 SING 3 M_F15_00001 O2 HO2 SING 4 M_F15_00001 C4 C5 SING 5 M_F15_00001 C4 H22 SING 6 M_F15_00001 C4 H23 SING 7 M_F15_00001 C5 C8 SING 8 M_F15_00001 C5 H24 SING 9 M_F15_00001 C5 H25 SING 10 M_F15_00001 C6 C7 SING 11 M_F15_00001 C6 C8 SING 12 M_F15_00001 C6 H26 SING 13 M_F15_00001 C6 H1 SING 14 M_F15_00001 C7 C9 SING 15 M_F15_00001 C7 H27 SING 16 M_F15_00001 C7 H2 SING 17 M_F15_00001 C8 H28 SING 18 M_F15_00001 C8 H29 SING 19 M_F15_00001 C9 C10 SING 20 M_F15_00001 C9 H30 SING 21 M_F15_00001 C9 H31 SING 22 M_F15_00001 C10 C11 SING 23 M_F15_00001 C10 H33 SING 24 M_F15_00001 C10 H5 SING 25 M_F15_00001 C11 C12 SING 26 M_F15_00001 C11 H34 SING 27 M_F15_00001 C11 H6 SING 28 M_F15_00001 C12 C13 SING 29 M_F15_00001 C12 H36 SING 30 M_F15_00001 C12 H37 SING 31 M_F15_00001 C13 C2 SING 32 M_F15_00001 C13 H3 SING 33 M_F15_00001 C13 H4 SING 34 M_F15_00001 C2 C3 SING 35 M_F15_00001 C2 H7 SING 36 M_F15_00001 C2 H8 SING 37 M_F15_00001 C3 C14 SING 38 M_F15_00001 C3 H9 SING 39 M_F15_00001 C3 H10 SING 40 M_F15_00001 C14 C15 SING 41 M_F15_00001 C14 H11 SING 42 M_F15_00001 C14 H12 SING 43 M_F15_00001 C15 H13 SING 44 M_F15_00001 C15 H14 SING 45 M_F15_00001 C15 H15 SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_F15_00001 SMILES 'CCCCCCCCCCCCCCC(=O)O' M_F15_00001 SMILES_CANONICAL 'CCCCCCCCCCCCCCC(=O)O' M_F15_00001 InChI ;InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) ; M_F15_00001 InChIKey WQEPLUUGTLDZJY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_F15_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_F23_00001 # _pdbx_chem_comp_model.id M_F23_00001 _pdbx_chem_comp_model.comp_id F23 # _pdbx_chem_comp_model_reference.model_id M_F23_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YIBVIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_F23_00001 experiment_temperature 352.0 M_F23_00001 publication_doi 10.1002/chem.200600955 M_F23_00001 r_factor 5.0 M_F23_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_F23_00001 O1 O 0 -9.316 1.557 25.701 1 M_F23_00001 O2 O 0 -9.533 3.227 24.168 2 M_F23_00001 C1 C 0 -8.951 2.113 24.680 3 M_F23_00001 C2 C 0 -7.842 1.716 23.806 4 M_F23_00001 C3 C 0 -7.631 2.532 22.522 5 M_F23_00001 C4 C 0 -6.423 2.006 21.740 6 M_F23_00001 C5 C 0 -6.183 2.713 20.401 7 M_F23_00001 C6 C 0 -4.966 2.156 19.652 8 M_F23_00001 C7 C 0 -4.743 2.796 18.278 9 M_F23_00001 C8 C 0 -3.532 2.214 17.542 10 M_F23_00001 C9 C 0 -3.319 2.812 16.147 11 M_F23_00001 C10 C 0 -2.108 2.213 15.422 12 M_F23_00001 C11 C 0 -1.889 2.794 14.021 13 M_F23_00001 C12 C 0 -0.676 2.195 13.302 14 M_F23_00001 C13 C 0 -0.457 2.780 11.903 15 M_F23_00001 C14 C 0 0.760 2.186 11.186 16 M_F23_00001 C15 C 0 0.992 2.769 9.788 17 M_F23_00001 C16 C 0 2.215 2.170 9.085 18 M_F23_00001 C17 C 0 2.462 2.751 7.688 19 M_F23_00001 C18 C 0 3.688 2.149 6.995 20 M_F23_00001 C19 C 0 3.942 2.731 5.600 21 M_F23_00001 C20 C 0 5.174 2.129 4.911 22 M_F23_00001 C21 C 0 5.435 2.708 3.515 23 M_F23_00001 C22 C 0 6.669 2.109 2.833 24 M_F23_00001 C23 C 0 6.925 2.701 1.446 25 M_F23_00001 HO2 H 0 -10.266 3.509 24.747 26 M_F23_00001 H2A H 0 -6.928 1.748 24.416 27 M_F23_00001 H2B H 0 -8.012 0.661 23.546 28 M_F23_00001 H3A H 0 -8.531 2.479 21.884 29 M_F23_00001 H3B H 0 -7.466 3.595 22.762 30 M_F23_00001 H4A H 0 -5.518 2.105 22.366 31 M_F23_00001 H4B H 0 -6.557 0.925 21.553 32 M_F23_00001 H5A H 0 -6.042 3.794 20.573 33 M_F23_00001 H5B H 0 -7.082 2.609 19.768 34 M_F23_00001 H6A H 0 -4.063 2.300 20.273 35 M_F23_00001 H6B H 0 -5.090 1.066 19.525 36 M_F23_00001 H7A H 0 -4.610 3.886 18.397 37 M_F23_00001 H7B H 0 -5.648 2.657 17.660 38 M_F23_00001 H8A H 0 -2.624 2.375 18.149 39 M_F23_00001 H8B H 0 -3.658 1.121 17.447 40 M_F23_00001 H9A H 0 -3.190 3.906 16.233 41 M_F23_00001 H9B H 0 -4.227 2.651 15.537 42 M_F23_00001 H101 H 0 -1.202 2.380 16.032 43 M_F23_00001 H102 H 0 -2.238 1.119 15.346 44 M_F23_00001 H111 H 0 -1.763 3.888 14.097 45 M_F23_00001 H112 H 0 -2.794 2.623 13.411 46 M_F23_00001 H121 H 0 0.230 2.363 13.912 47 M_F23_00001 H122 H 0 -0.801 1.100 13.223 48 M_F23_00001 H131 H 0 -0.335 3.875 11.981 49 M_F23_00001 H132 H 0 -1.361 2.609 11.291 50 M_F23_00001 H141 H 0 1.661 2.354 11.803 51 M_F23_00001 H142 H 0 0.635 1.091 11.106 52 M_F23_00001 H151 H 0 1.118 3.864 9.866 53 M_F23_00001 H152 H 0 0.094 2.600 9.167 54 M_F23_00001 H161 H 0 3.111 2.335 9.711 55 M_F23_00001 H162 H 0 2.087 1.075 9.006 56 M_F23_00001 H171 H 0 2.588 3.845 7.768 57 M_F23_00001 H172 H 0 1.567 2.583 7.061 58 M_F23_00001 H181 H 0 4.581 2.315 7.625 59 M_F23_00001 H182 H 0 3.560 1.055 6.913 60 M_F23_00001 H191 H 0 4.070 3.825 5.679 61 M_F23_00001 H192 H 0 3.053 2.564 4.966 62 M_F23_00001 H201 H 0 6.062 2.295 5.546 63 M_F23_00001 H202 H 0 5.047 1.034 4.831 64 M_F23_00001 H211 H 0 5.559 3.803 3.595 65 M_F23_00001 H212 H 0 4.549 2.539 2.879 66 M_F23_00001 H221 H 0 7.557 2.275 3.469 67 M_F23_00001 H222 H 0 6.545 1.016 2.746 68 M_F23_00001 H231 H 0 7.088 3.789 1.507 69 M_F23_00001 H232 H 0 7.815 2.254 0.976 70 M_F23_00001 H233 H 0 6.066 2.524 0.779 71 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_F23_00001 O1 C1 DOUB 1 M_F23_00001 O2 C1 SING 2 M_F23_00001 O2 HO2 SING 3 M_F23_00001 C1 C2 SING 4 M_F23_00001 C2 C3 SING 5 M_F23_00001 C2 H2A SING 6 M_F23_00001 C2 H2B SING 7 M_F23_00001 C3 C4 SING 8 M_F23_00001 C3 H3A SING 9 M_F23_00001 C3 H3B SING 10 M_F23_00001 C4 C5 SING 11 M_F23_00001 C4 H4A SING 12 M_F23_00001 C4 H4B SING 13 M_F23_00001 C5 C6 SING 14 M_F23_00001 C5 H5A SING 15 M_F23_00001 C5 H5B SING 16 M_F23_00001 C6 C7 SING 17 M_F23_00001 C6 H6A SING 18 M_F23_00001 C6 H6B SING 19 M_F23_00001 C7 C8 SING 20 M_F23_00001 C7 H7A SING 21 M_F23_00001 C7 H7B SING 22 M_F23_00001 C8 C9 SING 23 M_F23_00001 C8 H8A SING 24 M_F23_00001 C8 H8B SING 25 M_F23_00001 C9 C10 SING 26 M_F23_00001 C9 H9A SING 27 M_F23_00001 C9 H9B SING 28 M_F23_00001 C10 C11 SING 29 M_F23_00001 C10 H101 SING 30 M_F23_00001 C10 H102 SING 31 M_F23_00001 C11 C12 SING 32 M_F23_00001 C11 H111 SING 33 M_F23_00001 C11 H112 SING 34 M_F23_00001 C12 C13 SING 35 M_F23_00001 C12 H121 SING 36 M_F23_00001 C12 H122 SING 37 M_F23_00001 C13 C14 SING 38 M_F23_00001 C13 H131 SING 39 M_F23_00001 C13 H132 SING 40 M_F23_00001 C14 C15 SING 41 M_F23_00001 C14 H141 SING 42 M_F23_00001 C14 H142 SING 43 M_F23_00001 C15 C16 SING 44 M_F23_00001 C15 H151 SING 45 M_F23_00001 C15 H152 SING 46 M_F23_00001 C16 C17 SING 47 M_F23_00001 C16 H161 SING 48 M_F23_00001 C16 H162 SING 49 M_F23_00001 C17 C18 SING 50 M_F23_00001 C17 H171 SING 51 M_F23_00001 C17 H172 SING 52 M_F23_00001 C18 C19 SING 53 M_F23_00001 C18 H181 SING 54 M_F23_00001 C18 H182 SING 55 M_F23_00001 C19 C20 SING 56 M_F23_00001 C19 H191 SING 57 M_F23_00001 C19 H192 SING 58 M_F23_00001 C20 C21 SING 59 M_F23_00001 C20 H201 SING 60 M_F23_00001 C20 H202 SING 61 M_F23_00001 C21 C22 SING 62 M_F23_00001 C21 H211 SING 63 M_F23_00001 C21 H212 SING 64 M_F23_00001 C22 C23 SING 65 M_F23_00001 C22 H221 SING 66 M_F23_00001 C22 H222 SING 67 M_F23_00001 C23 H231 SING 68 M_F23_00001 C23 H232 SING 69 M_F23_00001 C23 H233 SING 70 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_F23_00001 SMILES 'CCCCCCCCCCCCCCCCCCCCCCC(=O)O' M_F23_00001 SMILES_CANONICAL 'CCCCCCCCCCCCCCCCCCCCCCC(=O)O' M_F23_00001 InChI ;InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25) ; M_F23_00001 InChIKey XEZVDURJDFGERA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_F23_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_F3B_00001 # _pdbx_chem_comp_model.id M_F3B_00001 _pdbx_chem_comp_model.comp_id F3B # _pdbx_chem_comp_model_reference.model_id M_F3B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BARBOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_F3B_00001 experiment_temperature 295.0 M_F3B_00001 publication_doi 10.1107/S0567740881007504 M_F3B_00001 r_factor 3.9 M_F3B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_F3B_00001 CL6 CL 0 3.444 5.458 1.571 1 M_F3B_00001 C6 C 0 3.900 3.815 1.571 2 M_F3B_00001 C1 C 0 5.234 3.440 1.571 3 M_F3B_00001 F1 F 0 6.179 4.381 1.571 4 M_F3B_00001 C5 C 0 2.945 2.813 1.571 5 M_F3B_00001 F5 F 0 1.658 3.160 1.571 6 M_F3B_00001 C4 C 0 3.287 1.470 1.571 7 M_F3B_00001 CL4 CL 0 2.092 0.253 1.571 8 M_F3B_00001 C3 C 0 4.632 1.144 1.571 9 M_F3B_00001 F3 F 0 4.975 -0.144 1.571 10 M_F3B_00001 C2 C 0 5.624 2.112 1.571 11 M_F3B_00001 CL2 CL 0 7.275 1.686 1.571 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_F3B_00001 CL6 C6 SING 1 M_F3B_00001 C6 C1 DOUB 2 M_F3B_00001 C6 C5 SING 3 M_F3B_00001 C1 F1 SING 4 M_F3B_00001 C1 C2 SING 5 M_F3B_00001 C5 F5 SING 6 M_F3B_00001 C5 C4 DOUB 7 M_F3B_00001 C4 CL4 SING 8 M_F3B_00001 C4 C3 SING 9 M_F3B_00001 C3 F3 SING 10 M_F3B_00001 C3 C2 DOUB 11 M_F3B_00001 C2 CL2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_F3B_00001 SMILES 'c1(c(c(c(c(c1Cl)F)Cl)F)Cl)F' M_F3B_00001 SMILES_CANONICAL 'c1(c(c(c(c(c1Cl)F)Cl)F)Cl)F' M_F3B_00001 InChI 'InChI=1S/C6Cl3F3/c7-1-4(10)2(8)6(12)3(9)5(1)11' M_F3B_00001 InChIKey QPXZZPSKCVNHFW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_F3B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_F40_00001 # _pdbx_chem_comp_model.id M_F40_00001 _pdbx_chem_comp_model.comp_id F40 # _pdbx_chem_comp_model_reference.model_id M_F40_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PQAZOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_F40_00001 experiment_temperature 85.0 M_F40_00001 publication_doi None M_F40_00001 r_factor 8.4 M_F40_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_F40_00001 O O 0 -0.698 1.200 0.830 1 M_F40_00001 C C 0 0.438 1.010 1.357 2 M_F40_00001 N N 0 1.516 1.765 0.994 3 M_F40_00001 C1 C 0 2.756 1.634 1.592 4 M_F40_00001 C8 C 0 3.816 2.597 1.154 5 M_F40_00001 C9 C 0 3.665 3.384 0.025 6 M_F40_00001 C10 C 0 4.637 4.290 -0.343 7 M_F40_00001 C11 C 0 5.775 4.404 0.418 8 M_F40_00001 C12 C 0 5.967 3.632 1.543 9 M_F40_00001 C13 C 0 4.991 2.708 1.933 10 M_F40_00001 N1 N 0 3.053 0.793 2.503 11 M_F40_00001 C2 C 0 1.971 -0.068 2.912 12 M_F40_00001 C3 C 0 0.703 -0.010 2.379 13 M_F40_00001 C7 C 0 2.245 -1.027 3.889 14 M_F40_00001 C6 C 0 1.266 -1.874 4.338 15 M_F40_00001 C5 C 0 -0.036 -1.808 3.810 16 M_F40_00001 C4 C 0 -0.325 -0.855 2.829 17 M_F40_00001 H H 0 1.645 2.641 0.135 18 M_F40_00001 H9 H 0 2.788 3.321 -0.679 19 M_F40_00001 H13 H 0 5.140 2.249 2.800 20 M_F40_00001 H10 H 0 4.501 4.755 -1.235 21 M_F40_00001 H11 H 0 6.432 4.929 0.166 22 M_F40_00001 H12 H 0 6.762 3.728 2.161 23 M_F40_00001 H7 H 0 3.129 -1.042 4.220 24 M_F40_00001 H4 H 0 -1.098 -0.893 2.425 25 M_F40_00001 H6 H 0 1.521 -2.452 5.076 26 M_F40_00001 H5 H 0 -0.675 -2.308 4.162 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_F40_00001 O C DOUB 1 M_F40_00001 C N SING 2 M_F40_00001 C C3 SING 3 M_F40_00001 N C1 SING 4 M_F40_00001 C1 C8 SING 5 M_F40_00001 C1 N1 DOUB 6 M_F40_00001 C8 C9 SING 7 M_F40_00001 C8 C13 DOUB 8 M_F40_00001 C9 C10 DOUB 9 M_F40_00001 C10 C11 SING 10 M_F40_00001 C11 C12 DOUB 11 M_F40_00001 C12 C13 SING 12 M_F40_00001 N1 C2 SING 13 M_F40_00001 C2 C3 SING 14 M_F40_00001 C2 C7 DOUB 15 M_F40_00001 C3 C4 DOUB 16 M_F40_00001 C7 C6 SING 17 M_F40_00001 C6 C5 DOUB 18 M_F40_00001 C5 C4 SING 19 M_F40_00001 N H SING 20 M_F40_00001 C9 H9 SING 21 M_F40_00001 C13 H13 SING 22 M_F40_00001 C10 H10 SING 23 M_F40_00001 C11 H11 SING 24 M_F40_00001 C12 H12 SING 25 M_F40_00001 C7 H7 SING 26 M_F40_00001 C4 H4 SING 27 M_F40_00001 C6 H6 SING 28 M_F40_00001 C5 H5 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_F40_00001 SMILES 'c1ccc(cc1)c2[nH]c(=O)c3ccccc3n2' M_F40_00001 SMILES_CANONICAL 'c1ccc(cc1)c2[nH]c(=O)c3ccccc3n2' M_F40_00001 InChI ;InChI=1S/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17) ; M_F40_00001 InChIKey VDULOAUXSMYUMG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_F40_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_F5B_00001 # _pdbx_chem_comp_model.id M_F5B_00001 _pdbx_chem_comp_model.comp_id F5B # _pdbx_chem_comp_model_reference.model_id M_F5B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FACMOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_F5B_00001 experiment_temperature 200.0 M_F5B_00001 publication_doi 10.1021/ja981198e M_F5B_00001 r_factor 3.44 M_F5B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_F5B_00001 F6 F 0 19.742 15.428 1.905 1 M_F5B_00001 C6 C 0 18.998 14.646 2.699 2 M_F5B_00001 C1 C 0 17.663 14.534 2.429 3 M_F5B_00001 F1 F 0 17.115 15.163 1.379 4 M_F5B_00001 C5 C 0 19.576 13.999 3.763 5 M_F5B_00001 C4 C 0 18.764 13.226 4.552 6 M_F5B_00001 F4 F 0 19.283 12.577 5.607 7 M_F5B_00001 C3 C 0 17.430 13.097 4.310 8 M_F5B_00001 F3 F 0 16.640 12.366 5.110 9 M_F5B_00001 C2 C 0 16.874 13.754 3.234 10 M_F5B_00001 F2 F 0 15.566 13.638 2.984 11 M_F5B_00001 H5 H 0 20.457 14.083 3.937 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_F5B_00001 F6 C6 SING 1 M_F5B_00001 C6 C1 DOUB 2 M_F5B_00001 C6 C5 SING 3 M_F5B_00001 C1 F1 SING 4 M_F5B_00001 C1 C2 SING 5 M_F5B_00001 C5 C4 DOUB 6 M_F5B_00001 C4 F4 SING 7 M_F5B_00001 C4 C3 SING 8 M_F5B_00001 C3 F3 SING 9 M_F5B_00001 C3 C2 DOUB 10 M_F5B_00001 C2 F2 SING 11 M_F5B_00001 C5 H5 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_F5B_00001 SMILES 'c1c(c(c(c(c1F)F)F)F)F' M_F5B_00001 SMILES_CANONICAL 'c1c(c(c(c(c1F)F)F)F)F' M_F5B_00001 InChI 'InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H' M_F5B_00001 InChIKey WACNXHCZHTVBJM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_F5B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_F5C_00001 # _pdbx_chem_comp_model.id M_F5C_00001 _pdbx_chem_comp_model.comp_id F5C # _pdbx_chem_comp_model_reference.model_id M_F5C_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QINXES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_F5C_00001 experiment_temperature 100.0 M_F5C_00001 publication_doi 10.1107/S1600536813024513 M_F5C_00001 r_factor 3.11 M_F5C_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_F5C_00001 CA C 0 -0.592 7.370 8.098 1 M_F5C_00001 CB C 0 0.275 7.236 9.112 2 M_F5C_00001 CG C 0 0.585 6.027 9.869 3 M_F5C_00001 CD1 C 0 0.034 4.768 9.634 4 M_F5C_00001 FD1 F 0 -0.861 4.595 8.656 5 M_F5C_00001 CD2 C 0 1.505 6.090 10.923 6 M_F5C_00001 FD2 F 0 2.095 7.251 11.220 7 M_F5C_00001 CE1 C 0 0.355 3.659 10.392 8 M_F5C_00001 FE1 F 0 -0.229 2.490 10.148 9 M_F5C_00001 CE2 C 0 1.853 4.992 11.682 10 M_F5C_00001 FE2 F 0 2.755 5.108 12.663 11 M_F5C_00001 CZ C 0 1.272 3.767 11.420 12 M_F5C_00001 FZ F 0 1.589 2.695 12.141 13 M_F5C_00001 C C 0 -0.757 8.690 7.463 14 M_F5C_00001 O O 0 -1.641 8.676 6.486 15 M_F5C_00001 OXT O 0 -0.138 9.689 7.804 16 M_F5C_00001 H1 H 0 -1.094 6.623 7.793 17 M_F5C_00001 H3 H 0 0.742 8.022 9.369 18 M_F5C_00001 H5 H 0 -1.680 9.438 6.133 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_F5C_00001 OXT C DOUB 1 M_F5C_00001 C O SING 2 M_F5C_00001 C CA SING 3 M_F5C_00001 CA CB DOUB 4 M_F5C_00001 FD2 CD2 SING 5 M_F5C_00001 CB CG SING 6 M_F5C_00001 CD2 CG DOUB 7 M_F5C_00001 CD2 CE2 SING 8 M_F5C_00001 FE2 CE2 SING 9 M_F5C_00001 CG CD1 SING 10 M_F5C_00001 CE2 CZ DOUB 11 M_F5C_00001 CD1 FD1 SING 12 M_F5C_00001 CD1 CE1 DOUB 13 M_F5C_00001 CZ CE1 SING 14 M_F5C_00001 CZ FZ SING 15 M_F5C_00001 CE1 FE1 SING 16 M_F5C_00001 CA H1 SING 17 M_F5C_00001 CB H3 SING 18 M_F5C_00001 O H5 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_F5C_00001 SMILES 'C(=CC(=O)O)c1c(c(c(c(c1F)F)F)F)F' M_F5C_00001 SMILES_CANONICAL 'C(=C/C(=O)O)\c1c(c(c(c(c1F)F)F)F)F' M_F5C_00001 InChI ;InChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16)/b2-1+ ; M_F5C_00001 InChIKey IUUKDBLGVZISGW-OWOJBTEDSA-N # _pdbx_chem_comp_model_audit.model_id M_F5C_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_F9V_00001 # _pdbx_chem_comp_model.id M_F9V_00001 _pdbx_chem_comp_model.comp_id F9V # _pdbx_chem_comp_model_reference.model_id M_F9V_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GUWCOQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_F9V_00001 experiment_temperature 100.0 M_F9V_00001 publication_doi 10.1107/S1600536803002836 M_F9V_00001 r_factor 3.17 M_F9V_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_F9V_00001 CAJ C 0 4.516 3.769 2.340 1 M_F9V_00001 OAP O 0 3.652 2.924 2.471 2 M_F9V_00001 CAK C 0 4.314 5.091 1.643 3 M_F9V_00001 CAL C 0 2.935 5.289 1.030 4 M_F9V_00001 CAM C 0 2.585 4.271 -0.042 5 M_F9V_00001 OAO O 0 3.607 3.690 -0.616 6 M_F9V_00001 OAN O 0 1.420 4.065 -0.356 7 M_F9V_00001 CAU C 0 2.826 6.679 0.410 8 M_F9V_00001 CAT C 0 1.777 7.532 0.756 9 M_F9V_00001 CAS C 0 1.706 8.815 0.225 10 M_F9V_00001 CAR C 0 2.671 9.261 -0.654 11 M_F9V_00001 CAQ C 0 3.712 8.409 -1.027 12 M_F9V_00001 CAV C 0 3.786 7.129 -0.506 13 M_F9V_00001 OAM O 0 5.753 3.668 2.787 14 M_F9V_00001 HAK1 H 0 4.463 5.809 2.289 15 M_F9V_00001 HAK2 H 0 5.005 5.123 0.979 16 M_F9V_00001 HOM H 0 5.940 2.846 3.159 17 M_F9V_00001 HAL H 0 2.139 5.093 1.778 18 M_F9V_00001 HAO H 0 3.362 3.178 -1.335 19 M_F9V_00001 HAT H 0 1.062 7.247 1.384 20 M_F9V_00001 HAV H 0 4.516 6.492 -0.806 21 M_F9V_00001 HAS H 0 1.039 9.476 0.564 22 M_F9V_00001 HAR H 0 2.662 10.120 -1.030 23 M_F9V_00001 HAQ H 0 4.376 8.717 -1.647 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_F9V_00001 CAJ OAP DOUB 1 M_F9V_00001 CAJ CAK SING 2 M_F9V_00001 CAJ OAM SING 3 M_F9V_00001 CAK CAL SING 4 M_F9V_00001 CAL CAM SING 5 M_F9V_00001 CAL CAU SING 6 M_F9V_00001 CAM OAO SING 7 M_F9V_00001 CAM OAN DOUB 8 M_F9V_00001 CAU CAT SING 9 M_F9V_00001 CAU CAV DOUB 10 M_F9V_00001 CAT CAS DOUB 11 M_F9V_00001 CAS CAR SING 12 M_F9V_00001 CAR CAQ DOUB 13 M_F9V_00001 CAQ CAV SING 14 M_F9V_00001 CAK HAK1 SING 15 M_F9V_00001 CAK HAK2 SING 16 M_F9V_00001 OAM HOM SING 17 M_F9V_00001 CAL HAL SING 18 M_F9V_00001 OAO HAO SING 19 M_F9V_00001 CAT HAT SING 20 M_F9V_00001 CAV HAV SING 21 M_F9V_00001 CAS HAS SING 22 M_F9V_00001 CAR HAR SING 23 M_F9V_00001 CAQ HAQ SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_F9V_00001 SMILES 'c1ccc(cc1)C(CC(=O)O)C(=O)O' M_F9V_00001 SMILES_CANONICAL 'c1ccc(cc1)[C@H](CC(=O)O)C(=O)O' M_F9V_00001 InChI ;InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m0/s1 ; M_F9V_00001 InChIKey LVFFZQQWIZURIO-QMMMGPOBSA-N # _pdbx_chem_comp_model_audit.model_id M_F9V_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FAC_00001 # _pdbx_chem_comp_model.id M_FAC_00001 _pdbx_chem_comp_model.comp_id FAC # _pdbx_chem_comp_model_reference.model_id M_FAC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QUSTIH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FAC_00001 experiment_temperature 200.0 M_FAC_00001 publication_doi 10.1021/ic010510+ M_FAC_00001 r_factor 4.32 M_FAC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FAC_00001 C C 0 14.877 8.585 24.813 1 M_FAC_00001 O1 O 0 14.199 9.059 23.709 2 M_FAC_00001 O2 O 0 15.486 7.359 24.653 3 M_FAC_00001 C1 C 0 15.946 9.629 25.085 4 M_FAC_00001 C2 C 0 13.929 8.416 25.997 5 M_FAC_00001 F1 F 0 16.753 9.286 26.089 6 M_FAC_00001 F2 F 0 15.431 10.818 25.389 7 M_FAC_00001 F3 F 0 16.713 9.797 23.993 8 M_FAC_00001 F4 F 0 13.231 9.516 26.233 9 M_FAC_00001 F5 F 0 13.059 7.437 25.746 10 M_FAC_00001 F6 F 0 14.551 8.090 27.125 11 M_FAC_00001 H1 H 0 13.690 8.558 23.493 12 M_FAC_00001 H2 H 0 15.508 6.999 23.706 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FAC_00001 C O1 SING 1 M_FAC_00001 C O2 SING 2 M_FAC_00001 C C1 SING 3 M_FAC_00001 C C2 SING 4 M_FAC_00001 O1 H1 SING 5 M_FAC_00001 O2 H2 SING 6 M_FAC_00001 C1 F1 SING 7 M_FAC_00001 C1 F2 SING 8 M_FAC_00001 C1 F3 SING 9 M_FAC_00001 C2 F4 SING 10 M_FAC_00001 C2 F5 SING 11 M_FAC_00001 C2 F6 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FAC_00001 SMILES 'C(C(F)(F)F)(C(F)(F)F)(O)O' M_FAC_00001 SMILES_CANONICAL 'C(C(F)(F)F)(C(F)(F)F)(O)O' M_FAC_00001 InChI 'InChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H' M_FAC_00001 InChIKey AKVXSYUWYXOLMY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FAC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FAH_00001 # _pdbx_chem_comp_model.id M_FAH_00001 _pdbx_chem_comp_model.comp_id FAH # _pdbx_chem_comp_model_reference.model_id M_FAH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FACETC10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FAH_00001 experiment_temperature 295.0 M_FAH_00001 publication_doi None M_FAH_00001 r_factor 2.1 M_FAH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FAH_00001 C C 0 -3.704 3.946 1.797 1 M_FAH_00001 F F 0 -2.289 3.228 3.547 2 M_FAH_00001 O O 0 -3.245 3.108 1.058 3 M_FAH_00001 CH3 C 0 -3.271 4.134 3.217 4 M_FAH_00001 OXT O 0 -4.634 4.799 1.467 5 M_FAH_00001 HH3 H 0 -4.014 4.001 3.829 6 M_FAH_00001 HH3A H 0 -2.913 5.036 3.349 7 M_FAH_00001 HOXT H 0 -4.844 4.678 0.580 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FAH_00001 O C DOUB 1 M_FAH_00001 OXT C SING 2 M_FAH_00001 C CH3 SING 3 M_FAH_00001 CH3 F SING 4 M_FAH_00001 CH3 HH3 SING 5 M_FAH_00001 CH3 HH3A SING 6 M_FAH_00001 OXT HOXT SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FAH_00001 SMILES 'C(C(=O)O)F' M_FAH_00001 SMILES_CANONICAL 'C(C(=O)O)F' M_FAH_00001 InChI 'InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)' M_FAH_00001 InChIKey QEWYKACRFQMRMB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FAH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FAN_00001 # _pdbx_chem_comp_model.id M_FAN_00001 _pdbx_chem_comp_model.comp_id FAN # _pdbx_chem_comp_model_reference.model_id M_FAN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KIWXIY01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FAN_00001 experiment_temperature 298.0 M_FAN_00001 publication_doi 10.1107/S1600536809022776 M_FAN_00001 r_factor 3.68 M_FAN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FAN_00001 C1 C 0 -0.023 5.211 5.016 1 M_FAN_00001 C2 C 0 -0.792 4.110 5.279 2 M_FAN_00001 C3 C 0 -0.464 3.265 6.316 3 M_FAN_00001 C4 C 0 0.650 3.540 7.082 4 M_FAN_00001 C5 C 0 1.404 4.652 6.807 5 M_FAN_00001 C6 C 0 1.072 5.491 5.784 6 M_FAN_00001 C7 C 0 -1.280 1.293 7.551 7 M_FAN_00001 N1 N 0 -1.295 2.150 6.533 8 M_FAN_00001 O1 O 0 -0.549 1.322 8.519 9 M_FAN_00001 H1 H 0 -0.249 5.773 4.310 10 M_FAN_00001 H2 H 0 -1.541 3.931 4.755 11 M_FAN_00001 H4 H 0 0.890 2.974 7.781 12 M_FAN_00001 H5 H 0 2.154 4.837 7.326 13 M_FAN_00001 H6 H 0 1.588 6.247 5.611 14 M_FAN_00001 H7 H 0 -1.895 0.596 7.517 15 M_FAN_00001 HN1 H 0 -1.897 1.988 5.901 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FAN_00001 C1 C2 DOUB 1 M_FAN_00001 C1 C6 SING 2 M_FAN_00001 C1 H1 SING 3 M_FAN_00001 C2 C3 SING 4 M_FAN_00001 C2 H2 SING 5 M_FAN_00001 C3 C4 DOUB 6 M_FAN_00001 C3 N1 SING 7 M_FAN_00001 C4 C5 SING 8 M_FAN_00001 C4 H4 SING 9 M_FAN_00001 C5 C6 DOUB 10 M_FAN_00001 C5 H5 SING 11 M_FAN_00001 C6 H6 SING 12 M_FAN_00001 C7 N1 SING 13 M_FAN_00001 C7 O1 DOUB 14 M_FAN_00001 C7 H7 SING 15 M_FAN_00001 N1 HN1 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FAN_00001 SMILES 'c1ccc(cc1)NC=O' M_FAN_00001 SMILES_CANONICAL 'c1ccc(cc1)NC=O' M_FAN_00001 InChI 'InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)' M_FAN_00001 InChIKey DYDNPESBYVVLBO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FAN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FB1_00001 # _pdbx_chem_comp_model.id M_FB1_00001 _pdbx_chem_comp_model.comp_id FB1 # _pdbx_chem_comp_model_reference.model_id M_FB1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUCVED # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FB1_00001 experiment_temperature 299.0 M_FB1_00001 publication_doi 10.1107/S1600536809031511 M_FB1_00001 r_factor 2.24 M_FB1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FB1_00001 C4 C 0 1.253 -1.412 7.300 1 M_FB1_00001 CL1 CL 0 3.750 1.596 6.565 2 M_FB1_00001 C3 C 0 0.119 -0.791 7.741 3 M_FB1_00001 C2 C 0 0.082 0.598 7.839 4 M_FB1_00001 C1 C 0 1.190 1.344 7.476 5 M_FB1_00001 C6 C 0 2.336 0.704 7.037 6 M_FB1_00001 C5 C 0 2.365 -0.682 6.947 7 M_FB1_00001 S S 0 1.076 3.114 7.662 8 M_FB1_00001 N N 0 1.234 3.823 6.236 9 M_FB1_00001 O1 O 0 2.165 3.551 8.476 10 M_FB1_00001 O2 O 0 -0.260 3.377 8.095 11 M_FB1_00001 H5 H 0 3.132 -1.115 6.650 12 M_FB1_00001 H2 H 0 -0.686 1.023 8.147 13 M_FB1_00001 H4 H 0 1.274 -2.340 7.238 14 M_FB1_00001 H3 H 0 -0.627 -1.295 7.975 15 M_FB1_00001 H1N H 0 0.579 3.697 5.734 16 M_FB1_00001 H2N H 0 1.995 3.727 5.850 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FB1_00001 CL1 C6 SING 1 M_FB1_00001 C6 C1 SING 2 M_FB1_00001 C6 C5 DOUB 3 M_FB1_00001 C1 S SING 4 M_FB1_00001 C1 C2 DOUB 5 M_FB1_00001 S O1 DOUB 6 M_FB1_00001 S O2 DOUB 7 M_FB1_00001 S N SING 8 M_FB1_00001 C5 C4 SING 9 M_FB1_00001 C4 C3 DOUB 10 M_FB1_00001 C3 C2 SING 11 M_FB1_00001 C5 H5 SING 12 M_FB1_00001 C2 H2 SING 13 M_FB1_00001 C4 H4 SING 14 M_FB1_00001 C3 H3 SING 15 M_FB1_00001 N H1N SING 16 M_FB1_00001 N H2N SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FB1_00001 SMILES 'c1ccc(c(c1)S(=O)(=O)N)Cl' M_FB1_00001 SMILES_CANONICAL 'c1ccc(c(c1)S(=O)(=O)N)Cl' M_FB1_00001 InChI 'InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)' M_FB1_00001 InChIKey JCCBZCMSYUSCFM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FB1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FB2_00001 # _pdbx_chem_comp_model.id M_FB2_00001 _pdbx_chem_comp_model.comp_id FB2 # _pdbx_chem_comp_model_reference.model_id M_FB2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ENAHIL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FB2_00001 experiment_temperature 100.0 M_FB2_00001 publication_doi 10.1021/cg1010192 M_FB2_00001 r_factor 3.38 M_FB2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FB2_00001 C01 C 0 15.092 11.808 2.336 1 M_FB2_00001 C02 C 0 14.193 10.983 1.686 2 M_FB2_00001 C03 C 0 14.344 9.602 1.769 3 M_FB2_00001 C04 C 0 15.398 9.071 2.500 4 M_FB2_00001 C05 C 0 16.286 9.900 3.169 5 M_FB2_00001 C06 C 0 16.125 11.276 3.076 6 M_FB2_00001 S07 S 0 15.607 7.311 2.564 7 M_FB2_00001 O09 O 0 15.250 6.812 1.261 8 M_FB2_00001 O08 O 0 16.932 7.068 3.062 9 M_FB2_00001 NP0 N 0 14.569 6.694 3.610 10 M_FB2_00001 H01 H 0 14.995 12.750 2.271 11 M_FB2_00001 H02 H 0 13.476 11.356 1.187 12 M_FB2_00001 H06 H 0 16.731 11.855 3.524 13 M_FB2_00001 H03 H 0 13.729 9.027 1.327 14 M_FB2_00001 H05 H 0 16.995 9.532 3.684 15 M_FB2_00001 HP01 H 0 13.709 6.878 3.356 16 M_FB2_00001 HP02 H 0 14.818 6.819 4.452 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FB2_00001 C01 C02 SING 1 M_FB2_00001 C01 C06 DOUB 2 M_FB2_00001 C02 C03 DOUB 3 M_FB2_00001 C03 C04 SING 4 M_FB2_00001 C04 C05 DOUB 5 M_FB2_00001 C04 S07 SING 6 M_FB2_00001 C05 C06 SING 7 M_FB2_00001 S07 O08 DOUB 8 M_FB2_00001 S07 O09 DOUB 9 M_FB2_00001 S07 NP0 SING 10 M_FB2_00001 C01 H01 SING 11 M_FB2_00001 C02 H02 SING 12 M_FB2_00001 C06 H06 SING 13 M_FB2_00001 C03 H03 SING 14 M_FB2_00001 C05 H05 SING 15 M_FB2_00001 NP0 HP01 SING 16 M_FB2_00001 NP0 HP02 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FB2_00001 SMILES 'c1ccc(cc1)S(=O)(=O)N' M_FB2_00001 SMILES_CANONICAL 'c1ccc(cc1)S(=O)(=O)N' M_FB2_00001 InChI 'InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)' M_FB2_00001 InChIKey KHBQMWCZKVMBLN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FB2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FBA_00001 # _pdbx_chem_comp_model.id M_FBA_00001 _pdbx_chem_comp_model.comp_id FBA # _pdbx_chem_comp_model_reference.model_id M_FBA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XUVXER # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FBA_00001 experiment_temperature 200.0 M_FBA_00001 publication_doi 10.1002/chem.200390077 M_FBA_00001 r_factor 6.13 M_FBA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FBA_00001 C1 C 0 8.920 3.233 10.039 1 M_FBA_00001 C2 C 0 10.105 2.687 9.579 2 M_FBA_00001 C3 C 0 10.809 1.748 10.310 3 M_FBA_00001 C4 C 0 10.311 1.381 11.529 4 M_FBA_00001 C5 C 0 9.155 1.886 12.030 5 M_FBA_00001 C6 C 0 8.460 2.828 11.278 6 M_FBA_00001 C C 0 8.204 4.287 9.245 7 M_FBA_00001 N N 1 6.743 4.075 9.123 8 M_FBA_00001 F F 0 11.002 0.463 12.273 9 M_FBA_00001 H2 H 0 10.441 2.922 8.784 10 M_FBA_00001 H3 H 0 11.592 1.380 9.966 11 M_FBA_00001 H5 H 0 8.811 1.543 12.884 12 M_FBA_00001 H6 H 0 7.635 3.187 11.615 13 M_FBA_00001 H1 H 0 8.311 5.138 9.641 14 M_FBA_00001 H2A H 0 8.561 4.360 8.383 15 M_FBA_00001 HN1 H 0 6.320 4.158 10.075 16 M_FBA_00001 HN2 H 0 6.394 4.778 8.589 17 M_FBA_00001 HN3 H 0 6.605 3.244 8.730 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FBA_00001 C1 C2 DOUB 1 M_FBA_00001 C1 C6 SING 2 M_FBA_00001 C1 C SING 3 M_FBA_00001 C2 C3 SING 4 M_FBA_00001 C2 H2 SING 5 M_FBA_00001 C3 C4 DOUB 6 M_FBA_00001 C3 H3 SING 7 M_FBA_00001 C4 C5 SING 8 M_FBA_00001 C4 F SING 9 M_FBA_00001 C5 C6 DOUB 10 M_FBA_00001 C5 H5 SING 11 M_FBA_00001 C6 H6 SING 12 M_FBA_00001 C N SING 13 M_FBA_00001 C H1 SING 14 M_FBA_00001 C H2A SING 15 M_FBA_00001 N HN1 SING 16 M_FBA_00001 N HN2 SING 17 M_FBA_00001 N HN3 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FBA_00001 SMILES 'c1cc(ccc1C[NH3+])F' M_FBA_00001 SMILES_CANONICAL 'c1cc(ccc1C[NH3+])F' M_FBA_00001 InChI 'InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1' M_FBA_00001 InChIKey IIFVWLUQBAIPMJ-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_FBA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FBB_00001 # _pdbx_chem_comp_model.id M_FBB_00001 _pdbx_chem_comp_model.comp_id FBB # _pdbx_chem_comp_model_reference.model_id M_FBB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TOHJEF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FBB_00001 experiment_temperature 295.0 M_FBB_00001 publication_doi 10.1107/S0108270196014369 M_FBB_00001 r_factor 3.5 M_FBB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FBB_00001 F10 F 0 14.575 2.488 1.593 1 M_FBB_00001 C5 C 0 13.253 2.363 1.312 2 M_FBB_00001 C6 C 0 12.793 2.905 0.129 3 M_FBB_00001 C1 C 0 11.448 2.806 -0.170 4 M_FBB_00001 C4 C 0 12.457 1.706 2.221 5 M_FBB_00001 C3 C 0 11.112 1.610 1.900 6 M_FBB_00001 S9 S 0 9.830 0.867 2.804 7 M_FBB_00001 C8 C 0 8.713 1.337 1.533 8 M_FBB_00001 N11 N 0 7.390 1.084 1.701 9 M_FBB_00001 N7 N 0 9.223 1.985 0.534 10 M_FBB_00001 C2 C 0 10.591 2.156 0.711 11 M_FBB_00001 H1 H 0 13.378 3.330 -0.456 12 M_FBB_00001 H2 H 0 11.116 3.172 -0.959 13 M_FBB_00001 H3 H 0 12.801 1.347 3.007 14 M_FBB_00001 H4 H 0 7.021 0.403 2.199 15 M_FBB_00001 H5 H 0 6.806 1.247 0.989 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FBB_00001 F10 C5 SING 1 M_FBB_00001 C5 C4 DOUB 2 M_FBB_00001 C5 C6 SING 3 M_FBB_00001 C4 C3 SING 4 M_FBB_00001 C6 C1 DOUB 5 M_FBB_00001 C3 S9 SING 6 M_FBB_00001 C3 C2 DOUB 7 M_FBB_00001 S9 C8 SING 8 M_FBB_00001 C1 C2 SING 9 M_FBB_00001 C2 N7 SING 10 M_FBB_00001 C8 N7 DOUB 11 M_FBB_00001 C8 N11 SING 12 M_FBB_00001 C6 H1 SING 13 M_FBB_00001 C1 H2 SING 14 M_FBB_00001 C4 H3 SING 15 M_FBB_00001 N11 H4 SING 16 M_FBB_00001 N11 H5 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FBB_00001 SMILES 'c1cc2c(cc1F)sc(n2)N' M_FBB_00001 SMILES_CANONICAL 'c1cc2c(cc1F)sc(n2)N' M_FBB_00001 InChI 'InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)' M_FBB_00001 InChIKey CJLUXPZQUXVJNF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FBB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FBS_00001 # _pdbx_chem_comp_model.id M_FBS_00001 _pdbx_chem_comp_model.comp_id FBS # _pdbx_chem_comp_model_reference.model_id M_FBS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WEBWUV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FBS_00001 experiment_temperature 173.0 M_FBS_00001 publication_doi None M_FBS_00001 r_factor 3.3 M_FBS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FBS_00001 C01 C 0 0.939 3.200 12.636 1 M_FBS_00001 C02 C 0 0.805 3.714 13.901 2 M_FBS_00001 C03 C 0 1.962 4.045 14.596 3 M_FBS_00001 C04 C 0 3.195 3.845 13.997 4 M_FBS_00001 C05 C 0 3.297 3.331 12.705 5 M_FBS_00001 C06 C 0 2.151 3.006 12.011 6 M_FBS_00001 S07 S 0 4.666 4.215 14.895 7 M_FBS_00001 O08 O 0 4.288 4.993 16.034 8 M_FBS_00001 O09 O 0 5.621 4.754 13.966 9 M_FBS_00001 NP0 N 0 5.299 2.859 15.462 10 M_FBS_00001 F11 F 0 -0.189 2.860 11.958 11 M_FBS_00001 HC2 H 0 -0.063 3.839 14.291 12 M_FBS_00001 HC3 H 0 1.909 4.414 15.480 13 M_FBS_00001 HC5 H 0 4.160 3.207 12.302 14 M_FBS_00001 HC6 H 0 2.194 2.654 11.119 15 M_FBS_00001 HN01 H 0 5.706 2.382 14.841 16 M_FBS_00001 HN02 H 0 4.826 2.438 16.038 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FBS_00001 C01 C02 DOUB 1 M_FBS_00001 C01 C06 SING 2 M_FBS_00001 C01 F11 SING 3 M_FBS_00001 C02 C03 SING 4 M_FBS_00001 C02 HC2 SING 5 M_FBS_00001 C03 C04 DOUB 6 M_FBS_00001 C03 HC3 SING 7 M_FBS_00001 C04 C05 SING 8 M_FBS_00001 C04 S07 SING 9 M_FBS_00001 C05 C06 DOUB 10 M_FBS_00001 C05 HC5 SING 11 M_FBS_00001 C06 HC6 SING 12 M_FBS_00001 S07 O08 DOUB 13 M_FBS_00001 S07 O09 DOUB 14 M_FBS_00001 S07 NP0 SING 15 M_FBS_00001 NP0 HN01 SING 16 M_FBS_00001 NP0 HN02 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FBS_00001 SMILES 'c1cc(ccc1F)S(=O)(=O)N' M_FBS_00001 SMILES_CANONICAL 'c1cc(ccc1F)S(=O)(=O)N' M_FBS_00001 InChI 'InChI=1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)' M_FBS_00001 InChIKey LFLSATHZMYYIAQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FBS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FBZ_00001 # _pdbx_chem_comp_model.id M_FBZ_00001 _pdbx_chem_comp_model.comp_id FBZ # _pdbx_chem_comp_model_reference.model_id M_FBZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UYOSUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FBZ_00001 experiment_temperature 100.0 M_FBZ_00001 publication_doi 10.1021/jo102148p M_FBZ_00001 r_factor 2.92 M_FBZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FBZ_00001 CAA C 0 4.006 1.545 3.868 1 M_FBZ_00001 OAB O 0 2.445 0.428 7.200 2 M_FBZ_00001 OAC O 0 1.009 0.588 5.514 3 M_FBZ_00001 CAD C 0 3.382 6.605 3.220 4 M_FBZ_00001 CAE C 0 4.374 5.930 3.891 5 M_FBZ_00001 CAF C 0 2.218 5.936 2.882 6 M_FBZ_00001 CAG C 0 4.220 4.587 4.226 7 M_FBZ_00001 CAH C 0 2.061 4.598 3.214 8 M_FBZ_00001 CAI C 0 2.548 2.360 5.772 9 M_FBZ_00001 CAJ C 0 2.015 1.026 6.236 10 M_FBZ_00001 CAK C 0 3.058 3.904 3.885 11 M_FBZ_00001 CAL C 0 2.846 2.444 4.263 12 M_FBZ_00001 HAA H 0 3.765 0.609 4.033 13 M_FBZ_00001 HAAA H 0 4.205 1.667 2.916 14 M_FBZ_00001 HAAB H 0 4.796 1.778 4.400 15 M_FBZ_00001 HOAC H 0 0.581 -0.162 5.960 16 M_FBZ_00001 HAD H 0 3.493 7.521 2.991 17 M_FBZ_00001 HAE H 0 5.174 6.384 4.127 18 M_FBZ_00001 HAF H 0 1.525 6.395 2.421 19 M_FBZ_00001 HAG H 0 4.914 4.135 4.691 20 M_FBZ_00001 HAH H 0 1.258 4.149 2.977 21 M_FBZ_00001 HAI H 0 3.380 2.558 6.270 22 M_FBZ_00001 HAIA H 0 1.888 3.061 6.003 23 M_FBZ_00001 HAL H 0 2.035 2.121 3.776 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FBZ_00001 CAA CAL SING 1 M_FBZ_00001 CAA HAA SING 2 M_FBZ_00001 CAA HAAA SING 3 M_FBZ_00001 CAA HAAB SING 4 M_FBZ_00001 OAB CAJ DOUB 5 M_FBZ_00001 OAC CAJ SING 6 M_FBZ_00001 OAC HOAC SING 7 M_FBZ_00001 CAE CAD DOUB 8 M_FBZ_00001 CAF CAD SING 9 M_FBZ_00001 CAD HAD SING 10 M_FBZ_00001 CAG CAE SING 11 M_FBZ_00001 CAE HAE SING 12 M_FBZ_00001 CAH CAF DOUB 13 M_FBZ_00001 CAF HAF SING 14 M_FBZ_00001 CAK CAG DOUB 15 M_FBZ_00001 CAG HAG SING 16 M_FBZ_00001 CAK CAH SING 17 M_FBZ_00001 CAH HAH SING 18 M_FBZ_00001 CAJ CAI SING 19 M_FBZ_00001 CAI CAL SING 20 M_FBZ_00001 CAI HAI SING 21 M_FBZ_00001 CAI HAIA SING 22 M_FBZ_00001 CAL CAK SING 23 M_FBZ_00001 CAL HAL SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FBZ_00001 SMILES 'CC(CC(=O)O)c1ccccc1' M_FBZ_00001 SMILES_CANONICAL 'C[C@@H](CC(=O)O)c1ccccc1' M_FBZ_00001 InChI ;InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1 ; M_FBZ_00001 InChIKey ZZEWMYILWXCRHZ-QMMMGPOBSA-N # _pdbx_chem_comp_model_audit.model_id M_FBZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FCA_00001 # _pdbx_chem_comp_model.id M_FCA_00001 _pdbx_chem_comp_model.comp_id FCA # _pdbx_chem_comp_model_reference.model_id M_FCA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ADLFUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FCA_00001 experiment_temperature 295.0 M_FCA_00001 publication_doi 10.1107/S0567740877007808 M_FCA_00001 r_factor 4.5 M_FCA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FCA_00001 C1 C 0 4.575 -1.205 3.249 1 M_FCA_00001 C2 C 0 4.479 -0.835 1.774 2 M_FCA_00001 C3 C 0 5.593 -1.518 0.998 3 M_FCA_00001 C4 C 0 6.942 -1.122 1.575 4 M_FCA_00001 C5 C 0 6.971 -1.495 3.054 5 M_FCA_00001 C6 C 0 8.232 -1.037 3.743 6 M_FCA_00001 O1 O 0 4.309 -2.566 3.380 7 M_FCA_00001 O2 O 0 3.196 -1.226 1.268 8 M_FCA_00001 O3 O 0 5.545 -1.159 -0.401 9 M_FCA_00001 O4 O 0 7.120 0.284 1.383 10 M_FCA_00001 O5 O 0 5.870 -0.855 3.750 11 M_FCA_00001 H1 H 0 3.832 -0.814 3.997 12 M_FCA_00001 H2 H 0 4.618 0.205 1.752 13 M_FCA_00001 H3 H 0 5.468 -2.529 1.063 14 M_FCA_00001 H4 H 0 7.687 -1.681 1.063 15 M_FCA_00001 H5 H 0 6.864 -2.529 3.091 16 M_FCA_00001 H61 H 0 8.352 -0.057 3.682 17 M_FCA_00001 H62 H 0 8.159 -1.252 4.725 18 M_FCA_00001 H63 H 0 9.023 -1.505 3.288 19 M_FCA_00001 HO1 H 0 4.251 -2.752 4.292 20 M_FCA_00001 HO2 H 0 2.856 -0.619 0.945 21 M_FCA_00001 HO3 H 0 5.236 -1.629 -0.709 22 M_FCA_00001 HO4 H 0 7.842 0.448 1.181 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FCA_00001 C1 C2 SING 1 M_FCA_00001 C1 O1 SING 2 M_FCA_00001 C1 O5 SING 3 M_FCA_00001 C1 H1 SING 4 M_FCA_00001 C2 C3 SING 5 M_FCA_00001 C2 O2 SING 6 M_FCA_00001 C2 H2 SING 7 M_FCA_00001 C3 C4 SING 8 M_FCA_00001 C3 O3 SING 9 M_FCA_00001 C3 H3 SING 10 M_FCA_00001 C4 C5 SING 11 M_FCA_00001 C4 O4 SING 12 M_FCA_00001 C4 H4 SING 13 M_FCA_00001 C5 C6 SING 14 M_FCA_00001 C5 O5 SING 15 M_FCA_00001 C5 H5 SING 16 M_FCA_00001 C6 H61 SING 17 M_FCA_00001 C6 H62 SING 18 M_FCA_00001 C6 H63 SING 19 M_FCA_00001 O1 HO1 SING 20 M_FCA_00001 O2 HO2 SING 21 M_FCA_00001 O3 HO3 SING 22 M_FCA_00001 O4 HO4 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FCA_00001 SMILES 'CC1C(C(C(C(O1)O)O)O)O' M_FCA_00001 SMILES_CANONICAL 'C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O' M_FCA_00001 InChI 'InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1' M_FCA_00001 InChIKey SHZGCJCMOBCMKK-PHYPRBDBSA-N # _pdbx_chem_comp_model_audit.model_id M_FCA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FEH_00001 # _pdbx_chem_comp_model.id M_FEH_00001 _pdbx_chem_comp_model.comp_id FEH # _pdbx_chem_comp_model_reference.model_id M_FEH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YAJQUW01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FEH_00001 experiment_temperature 123.0 M_FEH_00001 publication_doi None M_FEH_00001 r_factor 3.92 M_FEH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FEH_00001 C4 C 0 -1.876 1.125 11.298 1 M_FEH_00001 C5 C 0 -1.144 0.695 12.388 2 M_FEH_00001 C6 C 0 -1.610 0.922 13.666 3 M_FEH_00001 C7 C 0 -2.806 1.582 13.853 4 M_FEH_00001 C8 C 0 -3.543 1.998 12.757 5 M_FEH_00001 C2 C 0 -3.094 1.773 11.471 6 M_FEH_00001 C1 C 0 -3.912 2.204 10.281 7 M_FEH_00001 O1 O 0 -3.229 3.197 9.495 8 M_FEH_00001 C3 C 0 -4.318 1.014 9.436 9 M_FEH_00001 O2 O 0 -5.136 1.376 8.328 10 M_FEH_00001 H1 H 0 -1.544 0.976 10.421 11 M_FEH_00001 H2 H 0 -0.319 0.243 12.257 12 M_FEH_00001 H3 H 0 -1.108 0.624 14.416 13 M_FEH_00001 H4 H 0 -3.122 1.753 14.732 14 M_FEH_00001 H5 H 0 -4.371 2.444 12.892 15 M_FEH_00001 H6 H 0 -4.750 2.624 10.629 16 M_FEH_00001 H7 H 0 -2.770 2.855 8.876 17 M_FEH_00001 H8 H 0 -4.811 0.369 10.003 18 M_FEH_00001 H9 H 0 -3.503 0.562 9.102 19 M_FEH_00001 H10 H 0 -4.668 1.772 7.706 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FEH_00001 C7 C6 DOUB 1 M_FEH_00001 C7 C8 SING 2 M_FEH_00001 C6 C5 SING 3 M_FEH_00001 C8 C2 DOUB 4 M_FEH_00001 C5 C4 DOUB 5 M_FEH_00001 C2 C4 SING 6 M_FEH_00001 C2 C1 SING 7 M_FEH_00001 O1 C1 SING 8 M_FEH_00001 C1 C3 SING 9 M_FEH_00001 C3 O2 SING 10 M_FEH_00001 C4 H1 SING 11 M_FEH_00001 C5 H2 SING 12 M_FEH_00001 C6 H3 SING 13 M_FEH_00001 C7 H4 SING 14 M_FEH_00001 C8 H5 SING 15 M_FEH_00001 C1 H6 SING 16 M_FEH_00001 O1 H7 SING 17 M_FEH_00001 C3 H8 SING 18 M_FEH_00001 C3 H9 SING 19 M_FEH_00001 O2 H10 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FEH_00001 SMILES 'c1ccc(cc1)C(CO)O' M_FEH_00001 SMILES_CANONICAL 'c1ccc(cc1)[C@H](CO)O' M_FEH_00001 InChI 'InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m0/s1' M_FEH_00001 InChIKey PWMWNFMRSKOCEY-QMMMGPOBSA-N # _pdbx_chem_comp_model_audit.model_id M_FEH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FER_00001 # _pdbx_chem_comp_model.id M_FER_00001 _pdbx_chem_comp_model.comp_id FER # _pdbx_chem_comp_model_reference.model_id M_FER_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GASVOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FER_00001 experiment_temperature 110.0 M_FER_00001 publication_doi 10.1021/cg301211h M_FER_00001 r_factor 3.1 M_FER_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FER_00001 C4 C 0 5.955 3.415 -4.945 1 M_FER_00001 C5 C 0 5.536 2.123 -5.228 2 M_FER_00001 C6 C 0 4.574 1.511 -4.428 3 M_FER_00001 C3 C 0 5.401 4.101 -3.842 4 M_FER_00001 C2 C 0 4.439 3.494 -3.051 5 M_FER_00001 C1 C 0 4.013 2.181 -3.336 6 M_FER_00001 C10 C 0 5.403 6.101 -2.563 7 M_FER_00001 C7 C 0 3.015 1.490 -2.532 8 M_FER_00001 C8 C 0 2.348 1.958 -1.459 9 M_FER_00001 C9 C 0 1.345 1.114 -0.800 10 M_FER_00001 O1 O 0 1.112 -0.049 -1.178 11 M_FER_00001 O2 O 0 0.709 1.666 0.204 12 M_FER_00001 O4 O 0 6.892 3.997 -5.727 13 M_FER_00001 O3 O 0 5.914 5.349 -3.658 14 M_FER_00001 H5 H 0 5.982 1.615 -6.074 15 M_FER_00001 H6 H 0 4.248 0.499 -4.634 16 M_FER_00001 H2 H 0 4.018 4.046 -2.220 17 M_FER_00001 H101 H 0 5.613 5.572 -1.649 18 M_FER_00001 H102 H 0 5.955 7.026 -2.588 19 M_FER_00001 H103 H 0 4.350 6.286 -2.694 20 M_FER_00001 H7 H 0 2.766 0.494 -2.875 21 M_FER_00001 H8 H 0 2.488 2.950 -1.052 22 M_FER_00001 HO2 H 0 0.045 0.962 0.519 23 M_FER_00001 HO4 H 0 7.105 4.901 -5.378 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FER_00001 C4 C5 DOUB 1 M_FER_00001 C4 C3 SING 2 M_FER_00001 C4 O4 SING 3 M_FER_00001 C5 C6 SING 4 M_FER_00001 C5 H5 SING 5 M_FER_00001 C6 C1 DOUB 6 M_FER_00001 C6 H6 SING 7 M_FER_00001 C3 C2 DOUB 8 M_FER_00001 C3 O3 SING 9 M_FER_00001 C2 C1 SING 10 M_FER_00001 C2 H2 SING 11 M_FER_00001 C1 C7 SING 12 M_FER_00001 C10 O3 SING 13 M_FER_00001 C10 H101 SING 14 M_FER_00001 C10 H102 SING 15 M_FER_00001 C10 H103 SING 16 M_FER_00001 C7 C8 DOUB 17 M_FER_00001 C7 H7 SING 18 M_FER_00001 C8 C9 SING 19 M_FER_00001 C8 H8 SING 20 M_FER_00001 C9 O1 DOUB 21 M_FER_00001 C9 O2 SING 22 M_FER_00001 O2 HO2 SING 23 M_FER_00001 O4 HO4 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FER_00001 SMILES 'COc1cc(ccc1O)C=CC(=O)O' M_FER_00001 SMILES_CANONICAL 'COc1cc(ccc1O)/C=C/C(=O)O' M_FER_00001 InChI ;InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ ; M_FER_00001 InChIKey KSEBMYQBYZTDHS-HWKANZROSA-N # _pdbx_chem_comp_model_audit.model_id M_FER_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FFP_00001 # _pdbx_chem_comp_model.id M_FFP_00001 _pdbx_chem_comp_model.comp_id FFP # _pdbx_chem_comp_model_reference.model_id M_FFP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VESXOI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FFP_00001 experiment_temperature 110.0 M_FFP_00001 publication_doi 10.1002/chem.201201906 M_FFP_00001 r_factor 4.39 M_FFP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FFP_00001 F1 F 0 11.033 7.288 10.674 1 M_FFP_00001 C6 C 0 12.073 7.964 10.109 2 M_FFP_00001 C5 C 0 12.881 8.714 10.919 3 M_FFP_00001 C4 C 0 13.932 9.421 10.358 4 M_FFP_00001 C3 C 0 14.128 9.365 8.988 5 M_FFP_00001 C2 C 0 13.296 8.583 8.223 6 M_FFP_00001 F2 F 0 13.507 8.521 6.880 7 M_FFP_00001 C1 C 0 12.249 7.829 8.739 8 M_FFP_00001 O O 0 11.517 7.056 7.919 9 M_FFP_00001 H5 H 0 12.724 8.749 11.855 10 M_FFP_00001 H4 H 0 14.510 9.938 10.906 11 M_FFP_00001 H3 H 0 14.830 9.860 8.582 12 M_FFP_00001 HO H 0 10.775 6.510 8.402 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FFP_00001 F1 C6 SING 1 M_FFP_00001 C6 C5 DOUB 2 M_FFP_00001 C6 C1 SING 3 M_FFP_00001 C5 C4 SING 4 M_FFP_00001 C5 H5 SING 5 M_FFP_00001 C4 C3 DOUB 6 M_FFP_00001 C4 H4 SING 7 M_FFP_00001 C3 C2 SING 8 M_FFP_00001 C3 H3 SING 9 M_FFP_00001 C2 F2 SING 10 M_FFP_00001 C2 C1 DOUB 11 M_FFP_00001 C1 O SING 12 M_FFP_00001 O HO SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FFP_00001 SMILES 'c1cc(c(c(c1)F)O)F' M_FFP_00001 SMILES_CANONICAL 'c1cc(c(c(c1)F)O)F' M_FFP_00001 InChI 'InChI=1S/C6H4F2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H' M_FFP_00001 InChIKey CKKOVFGIBXCEIJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FFP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FID_00001 # _pdbx_chem_comp_model.id M_FID_00001 _pdbx_chem_comp_model.comp_id FID # _pdbx_chem_comp_model_reference.model_id M_FID_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RUPSUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FID_00001 experiment_temperature 100.0 M_FID_00001 publication_doi 10.1021/ja8095015 M_FID_00001 r_factor 1.98 M_FID_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FID_00001 C2I C 0 0.278 7.651 14.944 1 M_FID_00001 N4 N 0 1.416 8.259 14.401 2 M_FID_00001 C5 C 0 2.137 7.394 13.630 3 M_FID_00001 C7I C 0 1.374 6.053 13.644 4 M_FID_00001 C12 C 0 0.908 5.712 12.240 5 M_FID_00001 C13 C 0 -0.132 6.439 11.648 6 M_FID_00001 C14 C 0 -0.536 6.108 10.371 7 M_FID_00001 F17 F 0 -1.536 6.823 9.797 8 M_FID_00001 C15 C 0 0.048 5.076 9.644 9 M_FID_00001 C16 C 0 1.081 4.356 10.229 10 M_FID_00001 C11 C 0 1.516 4.679 11.517 11 M_FID_00001 O10 O 0 2.537 3.919 12.015 12 M_FID_00001 C9 C 0 3.235 4.489 13.123 13 M_FID_00001 C19 C 0 4.219 3.469 13.667 14 M_FID_00001 N21 N 0 4.103 2.223 13.198 15 M_FID_00001 O20 O 0 5.051 3.829 14.500 16 M_FID_00001 C8I C 0 2.259 4.934 14.201 17 M_FID_00001 N1I N 0 0.270 6.367 14.533 18 M_FID_00001 O6I O 0 3.177 7.625 13.050 19 M_FID_00001 O3I O 0 -0.539 8.214 15.655 20 M_FID_00001 H4 H 0 1.738 9.186 14.631 21 M_FID_00001 H13 H 0 -0.625 7.239 12.184 22 M_FID_00001 H15 H 0 -0.332 4.872 8.651 23 M_FID_00001 H16 H 0 1.579 3.543 9.714 24 M_FID_00001 H9 H 0 3.822 5.344 12.759 25 M_FID_00001 H211 H 0 3.396 2.001 12.514 26 M_FID_00001 H212 H 0 4.732 1.516 13.549 27 M_FID_00001 H8I1 H 0 1.602 4.105 14.471 28 M_FID_00001 H8I2 H 0 2.810 5.286 15.076 29 M_FID_00001 H1I H 0 -0.431 5.677 14.756 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FID_00001 C2I N4 SING 1 M_FID_00001 C2I N1I SING 2 M_FID_00001 C2I O3I DOUB 3 M_FID_00001 N4 C5 SING 4 M_FID_00001 N4 H4 SING 5 M_FID_00001 C5 C7I SING 6 M_FID_00001 C5 O6I DOUB 7 M_FID_00001 C7I C12 SING 8 M_FID_00001 C7I C8I SING 9 M_FID_00001 C7I N1I SING 10 M_FID_00001 C12 C13 DOUB 11 M_FID_00001 C12 C11 SING 12 M_FID_00001 C13 C14 SING 13 M_FID_00001 C13 H13 SING 14 M_FID_00001 C14 F17 SING 15 M_FID_00001 C14 C15 DOUB 16 M_FID_00001 C15 C16 SING 17 M_FID_00001 C15 H15 SING 18 M_FID_00001 C16 C11 DOUB 19 M_FID_00001 C16 H16 SING 20 M_FID_00001 C11 O10 SING 21 M_FID_00001 O10 C9 SING 22 M_FID_00001 C9 C19 SING 23 M_FID_00001 C9 C8I SING 24 M_FID_00001 C9 H9 SING 25 M_FID_00001 C19 N21 SING 26 M_FID_00001 C19 O20 DOUB 27 M_FID_00001 N21 H211 SING 28 M_FID_00001 N21 H212 SING 29 M_FID_00001 C8I H8I1 SING 30 M_FID_00001 C8I H8I2 SING 31 M_FID_00001 N1I H1I SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FID_00001 SMILES 'c1cc2c(cc1F)C3(CC(O2)C(=O)N)C(=O)NC(=O)N3' M_FID_00001 SMILES_CANONICAL 'c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3' M_FID_00001 InChI ;InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1 ; M_FID_00001 InChIKey WAAPEIZFCHNLKK-UFBFGSQYSA-N # _pdbx_chem_comp_model_audit.model_id M_FID_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FIT_00001 # _pdbx_chem_comp_model.id M_FIT_00001 _pdbx_chem_comp_model.comp_id FIT # _pdbx_chem_comp_model_reference.model_id M_FIT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WOLXOK02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FIT_00001 experiment_temperature 295.0 M_FIT_00001 publication_doi '10.1002/1520-6017(200010)89:10<1271::AID-JPS5>3.0.CO;2-6' M_FIT_00001 r_factor 4.7 M_FIT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FIT_00001 N1 N 0 0.011 3.183 24.186 1 M_FIT_00001 C2 C 0 -1.815 4.475 23.378 2 M_FIT_00001 N2 N 0 1.402 4.288 14.629 3 M_FIT_00001 C4 C 0 0.269 2.798 22.789 4 M_FIT_00001 C5 C 0 1.596 2.113 22.659 5 M_FIT_00001 C6 C 0 1.797 1.655 21.212 6 M_FIT_00001 O1 O 0 -1.412 4.121 25.675 7 M_FIT_00001 O2 O 0 3.595 4.050 15.122 8 M_FIT_00001 C1 C 0 -1.288 4.541 22.159 9 M_FIT_00001 C3 C 0 -1.072 3.906 24.513 10 M_FIT_00001 C7 C 0 1.646 2.835 20.232 11 M_FIT_00001 C8 C 0 0.281 3.530 20.401 12 M_FIT_00001 C9 C 0 0.099 4.025 21.871 13 M_FIT_00001 C10 C 0 0.055 4.645 19.351 14 M_FIT_00001 C11 C 0 0.321 4.185 17.914 15 M_FIT_00001 C12 C 0 1.707 3.568 17.783 16 M_FIT_00001 C13 C 0 1.797 2.394 18.778 17 M_FIT_00001 C14 C 0 3.080 1.666 18.363 18 M_FIT_00001 C15 C 0 3.121 1.816 16.825 19 M_FIT_00001 C16 C 0 2.004 2.822 16.452 20 M_FIT_00001 C17 C 0 2.771 4.627 18.015 21 M_FIT_00001 C18 C 0 1.071 5.161 22.216 22 M_FIT_00001 C19 C 0 2.429 3.760 15.327 23 M_FIT_00001 C20 C 0 1.500 5.331 13.587 24 M_FIT_00001 C21 C 0 2.359 4.828 12.425 25 M_FIT_00001 C22 C 0 2.130 6.589 14.204 26 M_FIT_00001 C23 C 0 0.074 5.573 13.118 27 M_FIT_00001 HN1 H 0 0.541 2.905 24.967 28 M_FIT_00001 H2 H 0 -2.714 4.779 23.534 29 M_FIT_00001 HN2 H 0 0.528 3.973 14.838 30 M_FIT_00001 H4 H 0 -0.369 2.161 22.499 31 M_FIT_00001 H5 H 0 1.636 1.360 23.258 32 M_FIT_00001 H5A H 0 2.277 2.727 22.899 33 M_FIT_00001 H6 H 0 2.669 1.280 21.126 34 M_FIT_00001 H6A H 0 1.150 0.985 21.013 35 M_FIT_00001 H1 H 0 -1.778 4.978 21.484 36 M_FIT_00001 H7 H 0 2.332 3.467 20.435 37 M_FIT_00001 H8 H 0 -0.404 2.886 20.230 38 M_FIT_00001 H10 H 0 -0.840 4.954 19.419 39 M_FIT_00001 H10A H 0 0.654 5.352 19.539 40 M_FIT_00001 H11 H 0 0.230 4.917 17.312 41 M_FIT_00001 H11A H 0 -0.330 3.520 17.687 42 M_FIT_00001 H13 H 0 1.083 1.771 18.728 43 M_FIT_00001 H14 H 0 3.834 2.107 18.747 44 M_FIT_00001 H14A H 0 3.075 0.760 18.617 45 M_FIT_00001 H15 H 0 2.964 0.966 16.414 46 M_FIT_00001 H15A H 0 3.968 2.142 16.537 47 M_FIT_00001 H16 H 0 1.235 2.384 16.119 48 M_FIT_00001 H17 H 0 2.669 5.331 17.380 49 M_FIT_00001 H17A H 0 3.635 4.247 17.925 50 M_FIT_00001 H17B H 0 2.674 4.986 18.892 51 M_FIT_00001 H18 H 0 0.924 5.454 23.110 52 M_FIT_00001 H18A H 0 1.972 4.859 22.132 53 M_FIT_00001 H18B H 0 0.925 5.883 21.619 54 M_FIT_00001 H21 H 0 3.230 4.616 12.758 55 M_FIT_00001 H21A H 0 1.961 4.050 12.068 56 M_FIT_00001 H21B H 0 2.428 5.498 11.766 57 M_FIT_00001 H22 H 0 2.204 7.258 13.539 58 M_FIT_00001 H22A H 0 2.987 6.372 14.543 59 M_FIT_00001 H22B H 0 1.578 6.905 14.914 60 M_FIT_00001 H23 H 0 -0.311 4.755 12.786 61 M_FIT_00001 H23A H 0 -0.448 5.866 13.860 62 M_FIT_00001 H23B H 0 0.069 6.219 12.441 63 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FIT_00001 N1 C4 SING 1 M_FIT_00001 N1 C3 SING 2 M_FIT_00001 C2 C1 DOUB 3 M_FIT_00001 C2 C3 SING 4 M_FIT_00001 N2 C19 SING 5 M_FIT_00001 N2 C20 SING 6 M_FIT_00001 C4 C5 SING 7 M_FIT_00001 C4 C9 SING 8 M_FIT_00001 C5 C6 SING 9 M_FIT_00001 C6 C7 SING 10 M_FIT_00001 O1 C3 DOUB 11 M_FIT_00001 O2 C19 DOUB 12 M_FIT_00001 C1 C9 SING 13 M_FIT_00001 C7 C8 SING 14 M_FIT_00001 C7 C13 SING 15 M_FIT_00001 C8 C9 SING 16 M_FIT_00001 C8 C10 SING 17 M_FIT_00001 C9 C18 SING 18 M_FIT_00001 C10 C11 SING 19 M_FIT_00001 C11 C12 SING 20 M_FIT_00001 C12 C13 SING 21 M_FIT_00001 C12 C16 SING 22 M_FIT_00001 C12 C17 SING 23 M_FIT_00001 C13 C14 SING 24 M_FIT_00001 C14 C15 SING 25 M_FIT_00001 C15 C16 SING 26 M_FIT_00001 C16 C19 SING 27 M_FIT_00001 C20 C21 SING 28 M_FIT_00001 C20 C22 SING 29 M_FIT_00001 C20 C23 SING 30 M_FIT_00001 N1 HN1 SING 31 M_FIT_00001 C2 H2 SING 32 M_FIT_00001 N2 HN2 SING 33 M_FIT_00001 C4 H4 SING 34 M_FIT_00001 C5 H5 SING 35 M_FIT_00001 C5 H5A SING 36 M_FIT_00001 C6 H6 SING 37 M_FIT_00001 C6 H6A SING 38 M_FIT_00001 C1 H1 SING 39 M_FIT_00001 C7 H7 SING 40 M_FIT_00001 C8 H8 SING 41 M_FIT_00001 C10 H10 SING 42 M_FIT_00001 C10 H10A SING 43 M_FIT_00001 C11 H11 SING 44 M_FIT_00001 C11 H11A SING 45 M_FIT_00001 C13 H13 SING 46 M_FIT_00001 C14 H14 SING 47 M_FIT_00001 C14 H14A SING 48 M_FIT_00001 C15 H15 SING 49 M_FIT_00001 C15 H15A SING 50 M_FIT_00001 C16 H16 SING 51 M_FIT_00001 C17 H17 SING 52 M_FIT_00001 C17 H17A SING 53 M_FIT_00001 C17 H17B SING 54 M_FIT_00001 C18 H18 SING 55 M_FIT_00001 C18 H18A SING 56 M_FIT_00001 C18 H18B SING 57 M_FIT_00001 C21 H21 SING 58 M_FIT_00001 C21 H21A SING 59 M_FIT_00001 C21 H21B SING 60 M_FIT_00001 C22 H22 SING 61 M_FIT_00001 C22 H22A SING 62 M_FIT_00001 C22 H22B SING 63 M_FIT_00001 C23 H23 SING 64 M_FIT_00001 C23 H23A SING 65 M_FIT_00001 C23 H23B SING 66 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FIT_00001 SMILES 'CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C' M_FIT_00001 SMILES_CANONICAL ;C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C ; M_FIT_00001 InChI ;InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 ; M_FIT_00001 InChIKey DBEPLOCGEIEOCV-WSBQPABSSA-N # _pdbx_chem_comp_model_audit.model_id M_FIT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FIV_00001 # _pdbx_chem_comp_model.id M_FIV_00001 _pdbx_chem_comp_model.comp_id FIV # _pdbx_chem_comp_model_reference.model_id M_FIV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NAPHAC03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FIV_00001 experiment_temperature 153.0 M_FIV_00001 publication_doi 10.1107/S0108270196008876 M_FIV_00001 r_factor 3.9 M_FIV_00001 all_atoms_have_sites Y M_FIV_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FIV_00001 O2 O 0 4.441 -1.241 0.264 1 M_FIV_00001 C11 C 0 5.186 -1.081 1.256 2 M_FIV_00001 O1 O 0 6.254 -1.770 1.464 3 M_FIV_00001 C7 C 0 4.852 -0.048 2.267 4 M_FIV_00001 C8 C 0 3.667 0.718 2.122 5 M_FIV_00001 C3 C 0 3.344 1.659 3.051 6 M_FIV_00001 C5 C 0 5.682 0.164 3.336 7 M_FIV_00001 C2 C 0 5.371 1.137 4.317 8 M_FIV_00001 C6 C 0 6.212 1.371 5.431 9 M_FIV_00001 C10 C 0 5.884 2.310 6.364 10 M_FIV_00001 C9 C 0 4.704 3.064 6.233 11 M_FIV_00001 C4 C 0 3.874 2.861 5.173 12 M_FIV_00001 C1 C 0 4.178 1.895 4.174 13 M_FIV_00001 H1 H 0 6.359 -2.384 0.814 14 M_FIV_00001 H2 H 0 3.110 0.551 1.402 15 M_FIV_00001 H3 H 0 2.516 2.183 2.959 16 M_FIV_00001 H4 H 0 6.473 -0.374 3.465 17 M_FIV_00001 H5 H 0 7.047 0.841 5.528 18 M_FIV_00001 H6 H 0 6.447 2.463 7.100 19 M_FIV_00001 H7 H 0 4.493 3.741 6.934 20 M_FIV_00001 H8 H 0 3.071 3.372 5.073 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FIV_00001 O2 C11 DOUB 1 M_FIV_00001 O1 C11 SING 2 M_FIV_00001 C11 C7 SING 3 M_FIV_00001 C7 C5 DOUB 4 M_FIV_00001 C7 C8 SING 5 M_FIV_00001 C5 C2 SING 6 M_FIV_00001 C8 C3 DOUB 7 M_FIV_00001 C2 C6 DOUB 8 M_FIV_00001 C2 C1 SING 9 M_FIV_00001 C3 C1 SING 10 M_FIV_00001 C6 C10 SING 11 M_FIV_00001 C1 C4 DOUB 12 M_FIV_00001 C10 C9 DOUB 13 M_FIV_00001 C4 C9 SING 14 M_FIV_00001 O1 H1 SING 15 M_FIV_00001 C8 H2 SING 16 M_FIV_00001 C3 H3 SING 17 M_FIV_00001 C5 H4 SING 18 M_FIV_00001 C6 H5 SING 19 M_FIV_00001 C10 H6 SING 20 M_FIV_00001 C9 H7 SING 21 M_FIV_00001 C4 H8 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FIV_00001 SMILES 'c1ccc2cc(ccc2c1)C(=O)O' M_FIV_00001 SMILES_CANONICAL 'c1ccc2cc(ccc2c1)C(=O)O' M_FIV_00001 InChI 'InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)' M_FIV_00001 InChIKey UOBYKYZJUGYBDK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FIV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FK5_00001 # _pdbx_chem_comp_model.id M_FK5_00001 _pdbx_chem_comp_model.comp_id FK5 # _pdbx_chem_comp_model_reference.model_id M_FK5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FINWEE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FK5_00001 experiment_temperature 295.0 M_FK5_00001 publication_doi 10.1107/S0108270187094253 M_FK5_00001 r_factor 7.1 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FK5_00001 C1 C 0 5.991 14.203 11.722 1 M_FK5_00001 C2 C 0 4.672 13.615 11.224 2 M_FK5_00001 C3 C 0 3.800 13.228 12.407 3 M_FK5_00001 C4 C 0 4.250 11.934 13.089 4 M_FK5_00001 C5 C 0 4.396 10.827 12.053 5 M_FK5_00001 C6 C 0 5.323 11.181 10.939 6 M_FK5_00001 C8 C 0 4.945 12.572 9.012 7 M_FK5_00001 C9 C 0 4.737 13.923 8.365 8 M_FK5_00001 C10 C 0 3.338 14.362 7.867 9 M_FK5_00001 C11 C 0 2.435 13.190 7.451 10 M_FK5_00001 C12 C 0 1.002 13.681 7.364 11 M_FK5_00001 C13 C 0 0.568 14.332 8.642 12 M_FK5_00001 C14 C 0 1.493 15.489 8.979 13 M_FK5_00001 C15 C 0 1.200 16.153 10.325 14 M_FK5_00001 C16 C 0 1.964 17.442 10.577 15 M_FK5_00001 C17 C 0 1.576 18.611 9.688 16 M_FK5_00001 C18 C 0 2.244 19.913 10.134 17 M_FK5_00001 C19 C 0 3.742 20.027 10.034 18 M_FK5_00001 C20 C 0 4.451 20.483 11.039 19 M_FK5_00001 C21 C 0 5.910 20.892 11.034 20 M_FK5_00001 C22 C 0 6.605 20.472 12.293 21 M_FK5_00001 C23 C 0 8.003 19.868 12.192 22 M_FK5_00001 C24 C 0 7.972 18.422 12.719 23 M_FK5_00001 C25 C 0 7.006 17.524 11.964 24 M_FK5_00001 C26 C 0 6.838 16.205 12.738 25 M_FK5_00001 C27 C 0 6.393 16.358 14.185 26 M_FK5_00001 C28 C 0 7.083 15.770 15.123 27 M_FK5_00001 C29 C 0 6.795 15.805 16.620 28 M_FK5_00001 C30 C 0 6.087 14.516 17.077 29 M_FK5_00001 C31 C 0 5.918 14.524 18.621 30 M_FK5_00001 C32 C 0 7.247 14.689 19.274 31 M_FK5_00001 C33 C 0 7.858 15.972 18.909 32 M_FK5_00001 C34 C 0 8.097 15.991 17.379 33 M_FK5_00001 C35 C 0 2.879 12.550 6.127 34 M_FK5_00001 C36 C 0 0.071 18.861 9.656 35 M_FK5_00001 C37 C 0 4.276 19.771 8.674 36 M_FK5_00001 C38 C 0 5.962 22.475 10.955 37 M_FK5_00001 C39 C 0 7.202 23.098 11.069 38 M_FK5_00001 C40 C 0 7.751 23.854 10.496 39 M_FK5_00001 C41 C 0 7.423 17.250 10.520 40 M_FK5_00001 C42 C 0 5.115 17.185 14.405 41 M_FK5_00001 C43 C 0 -1.791 14.054 8.938 42 M_FK5_00001 C44 C 0 0.583 15.214 12.423 43 M_FK5_00001 C45 C 0 3.969 13.349 19.195 44 M_FK5_00001 N7 N 0 4.919 12.458 10.346 45 M_FK5_00001 O1 O 0 5.770 15.465 12.053 46 M_FK5_00001 O2 O 0 7.028 13.642 11.817 47 M_FK5_00001 O3 O 0 5.180 11.655 8.256 48 M_FK5_00001 O4 O 0 5.697 14.619 8.193 49 M_FK5_00001 O5 O 0 2.850 14.990 9.060 50 M_FK5_00001 O6 O 0 3.451 15.257 6.810 51 M_FK5_00001 O7 O 0 -0.746 14.901 8.530 52 M_FK5_00001 O8 O 0 1.483 15.187 11.341 53 M_FK5_00001 O9 O 0 6.105 20.608 13.380 54 M_FK5_00001 O10 O 0 9.264 17.820 12.635 55 M_FK5_00001 O11 O 0 5.276 13.320 18.974 56 M_FK5_00001 O12 O 0 7.097 14.603 20.750 57 M_FK5_00001 H2 H 0 4.168 14.306 10.629 58 M_FK5_00001 H31A H 0 2.910 12.877 12.124 59 M_FK5_00001 H32A H 0 3.599 14.084 12.967 60 M_FK5_00001 H41 H 0 5.163 12.083 13.510 61 M_FK5_00001 H42 H 0 3.566 11.781 13.891 62 M_FK5_00001 H51 H 0 3.490 10.670 11.526 63 M_FK5_00001 H52 H 0 4.573 10.035 12.858 64 M_FK5_00001 H61 H 0 5.338 10.305 10.167 65 M_FK5_00001 H62 H 0 6.290 11.337 11.444 66 M_FK5_00001 H11 H 0 2.691 12.448 8.237 67 M_FK5_00001 H121 H 0 0.273 13.004 7.014 68 M_FK5_00001 H122 H 0 0.656 14.385 6.660 69 M_FK5_00001 H13 H 0 0.733 13.703 9.542 70 M_FK5_00001 H14 H 0 1.422 16.211 8.128 71 M_FK5_00001 H15 H 0 0.087 16.291 10.411 72 M_FK5_00001 H161 H 0 1.619 17.640 11.417 73 M_FK5_00001 H162 H 0 3.052 17.307 10.547 74 M_FK5_00001 H17 H 0 1.772 18.403 8.699 75 M_FK5_00001 H181 H 0 1.871 20.610 9.732 76 M_FK5_00001 H182 H 0 2.002 20.101 11.173 77 M_FK5_00001 H20 H 0 4.015 20.705 11.907 78 M_FK5_00001 H21 H 0 6.443 20.372 10.248 79 M_FK5_00001 H231 H 0 8.270 19.768 11.145 80 M_FK5_00001 H232 H 0 8.642 20.387 12.776 81 M_FK5_00001 H24 H 0 7.581 18.466 13.728 82 M_FK5_00001 H25 H 0 6.016 17.910 11.907 83 M_FK5_00001 H26 H 0 7.679 15.545 12.613 84 M_FK5_00001 H28 H 0 7.734 15.084 14.788 85 M_FK5_00001 H29 H 0 6.224 16.719 17.044 86 M_FK5_00001 H301 H 0 6.760 13.719 16.800 87 M_FK5_00001 H302 H 0 5.294 14.592 16.392 88 M_FK5_00001 H31 H 0 5.130 15.259 18.757 89 M_FK5_00001 H32 H 0 8.040 13.957 19.138 90 M_FK5_00001 H331 H 0 7.581 17.164 19.246 91 M_FK5_00001 H332 H 0 8.784 16.116 19.409 92 M_FK5_00001 H341 H 0 8.565 16.831 17.099 93 M_FK5_00001 H342 H 0 8.784 15.275 17.208 94 M_FK5_00001 H351 H 0 3.741 12.178 6.334 95 M_FK5_00001 H352 H 0 2.176 11.763 5.816 96 M_FK5_00001 H353 H 0 2.958 13.306 5.332 97 M_FK5_00001 H361 H 0 -0.120 18.847 10.629 98 M_FK5_00001 H362 H 0 -0.449 18.133 9.188 99 M_FK5_00001 H363 H 0 -0.197 19.705 9.134 100 M_FK5_00001 H371 H 0 3.818 19.323 7.938 101 M_FK5_00001 H372 H 0 4.747 20.530 8.373 102 M_FK5_00001 H373 H 0 5.010 18.958 8.862 103 M_FK5_00001 H381 H 0 5.568 22.817 10.058 104 M_FK5_00001 H382 H 0 5.327 22.880 11.662 105 M_FK5_00001 H39 H 0 7.668 23.071 12.097 106 M_FK5_00001 H401 H 0 8.696 24.150 10.683 107 M_FK5_00001 H402 H 0 7.340 24.039 9.514 108 M_FK5_00001 H411 H 0 6.716 16.719 10.140 109 M_FK5_00001 H412 H 0 7.767 18.164 10.058 110 M_FK5_00001 H413 H 0 8.248 16.894 10.357 111 M_FK5_00001 H421 H 0 5.327 18.164 14.163 112 M_FK5_00001 H422 H 0 4.955 17.148 15.413 113 M_FK5_00001 H423 H 0 4.310 16.878 13.891 114 M_FK5_00001 H431 H 0 -1.685 13.750 9.895 115 M_FK5_00001 H432 H 0 -1.488 13.337 8.128 116 M_FK5_00001 H433 H 0 -2.571 14.528 8.481 117 M_FK5_00001 H441 H 0 -0.273 14.989 11.608 118 M_FK5_00001 H442 H 0 0.602 16.116 12.912 119 M_FK5_00001 H443 H 0 0.744 14.719 12.940 120 M_FK5_00001 H451 H 0 3.566 14.068 19.844 121 M_FK5_00001 H452 H 0 3.479 12.512 19.437 122 M_FK5_00001 H453 H 0 3.402 13.655 18.268 123 M_FK5_00001 HO6 H 0 4.299 15.799 7.068 124 M_FK5_00001 HO10 H 0 9.889 18.355 13.184 125 M_FK5_00001 HO12 H 0 6.542 15.545 20.904 126 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FK5_00001 C1 C2 SING 1 M_FK5_00001 C1 O1 SING 2 M_FK5_00001 C1 O2 DOUB 3 M_FK5_00001 C2 C3 SING 4 M_FK5_00001 C2 N7 SING 5 M_FK5_00001 C2 H2 SING 6 M_FK5_00001 C3 C4 SING 7 M_FK5_00001 C3 H31A SING 8 M_FK5_00001 C3 H32A SING 9 M_FK5_00001 C4 C5 SING 10 M_FK5_00001 C4 H41 SING 11 M_FK5_00001 C4 H42 SING 12 M_FK5_00001 C5 C6 SING 13 M_FK5_00001 C5 H51 SING 14 M_FK5_00001 C5 H52 SING 15 M_FK5_00001 C6 N7 SING 16 M_FK5_00001 C6 H61 SING 17 M_FK5_00001 C6 H62 SING 18 M_FK5_00001 C8 C9 SING 19 M_FK5_00001 C8 N7 SING 20 M_FK5_00001 C8 O3 DOUB 21 M_FK5_00001 C9 C10 SING 22 M_FK5_00001 C9 O4 DOUB 23 M_FK5_00001 C10 C11 SING 24 M_FK5_00001 C10 O5 SING 25 M_FK5_00001 C10 O6 SING 26 M_FK5_00001 C11 C12 SING 27 M_FK5_00001 C11 C35 SING 28 M_FK5_00001 C11 H11 SING 29 M_FK5_00001 C12 C13 SING 30 M_FK5_00001 C12 H121 SING 31 M_FK5_00001 C12 H122 SING 32 M_FK5_00001 C13 C14 SING 33 M_FK5_00001 C13 O7 SING 34 M_FK5_00001 C13 H13 SING 35 M_FK5_00001 C14 C15 SING 36 M_FK5_00001 C14 O5 SING 37 M_FK5_00001 C14 H14 SING 38 M_FK5_00001 C15 C16 SING 39 M_FK5_00001 C15 O8 SING 40 M_FK5_00001 C15 H15 SING 41 M_FK5_00001 C16 C17 SING 42 M_FK5_00001 C16 H161 SING 43 M_FK5_00001 C16 H162 SING 44 M_FK5_00001 C17 C18 SING 45 M_FK5_00001 C17 C36 SING 46 M_FK5_00001 C17 H17 SING 47 M_FK5_00001 C18 C19 SING 48 M_FK5_00001 C18 H181 SING 49 M_FK5_00001 C18 H182 SING 50 M_FK5_00001 C19 C20 DOUB 51 M_FK5_00001 C19 C37 SING 52 M_FK5_00001 C20 C21 SING 53 M_FK5_00001 C20 H20 SING 54 M_FK5_00001 C21 C22 SING 55 M_FK5_00001 C21 C38 SING 56 M_FK5_00001 C21 H21 SING 57 M_FK5_00001 C22 C23 SING 58 M_FK5_00001 C22 O9 DOUB 59 M_FK5_00001 C23 C24 SING 60 M_FK5_00001 C23 H231 SING 61 M_FK5_00001 C23 H232 SING 62 M_FK5_00001 C24 C25 SING 63 M_FK5_00001 C24 O10 SING 64 M_FK5_00001 C24 H24 SING 65 M_FK5_00001 C25 C26 SING 66 M_FK5_00001 C25 C41 SING 67 M_FK5_00001 C25 H25 SING 68 M_FK5_00001 C26 C27 SING 69 M_FK5_00001 C26 O1 SING 70 M_FK5_00001 C26 H26 SING 71 M_FK5_00001 C27 C28 DOUB 72 M_FK5_00001 C27 C42 SING 73 M_FK5_00001 C28 C29 SING 74 M_FK5_00001 C28 H28 SING 75 M_FK5_00001 C29 C30 SING 76 M_FK5_00001 C29 C34 SING 77 M_FK5_00001 C29 H29 SING 78 M_FK5_00001 C30 C31 SING 79 M_FK5_00001 C30 H301 SING 80 M_FK5_00001 C30 H302 SING 81 M_FK5_00001 C31 C32 SING 82 M_FK5_00001 C31 O11 SING 83 M_FK5_00001 C31 H31 SING 84 M_FK5_00001 C32 C33 SING 85 M_FK5_00001 C32 O12 SING 86 M_FK5_00001 C32 H32 SING 87 M_FK5_00001 C33 C34 SING 88 M_FK5_00001 C33 H331 SING 89 M_FK5_00001 C33 H332 SING 90 M_FK5_00001 C34 H341 SING 91 M_FK5_00001 C34 H342 SING 92 M_FK5_00001 C35 H351 SING 93 M_FK5_00001 C35 H352 SING 94 M_FK5_00001 C35 H353 SING 95 M_FK5_00001 C36 H361 SING 96 M_FK5_00001 C36 H362 SING 97 M_FK5_00001 C36 H363 SING 98 M_FK5_00001 C37 H371 SING 99 M_FK5_00001 C37 H372 SING 100 M_FK5_00001 C37 H373 SING 101 M_FK5_00001 C38 C39 SING 102 M_FK5_00001 C38 H381 SING 103 M_FK5_00001 C38 H382 SING 104 M_FK5_00001 C39 C40 DOUB 105 M_FK5_00001 C39 H39 SING 106 M_FK5_00001 C40 H401 SING 107 M_FK5_00001 C40 H402 SING 108 M_FK5_00001 C41 H411 SING 109 M_FK5_00001 C41 H412 SING 110 M_FK5_00001 C41 H413 SING 111 M_FK5_00001 C42 H421 SING 112 M_FK5_00001 C42 H422 SING 113 M_FK5_00001 C42 H423 SING 114 M_FK5_00001 C43 O7 SING 115 M_FK5_00001 C43 H431 SING 116 M_FK5_00001 C43 H432 SING 117 M_FK5_00001 C43 H433 SING 118 M_FK5_00001 C44 O8 SING 119 M_FK5_00001 C44 H441 SING 120 M_FK5_00001 C44 H442 SING 121 M_FK5_00001 C44 H443 SING 122 M_FK5_00001 C45 O11 SING 123 M_FK5_00001 C45 H451 SING 124 M_FK5_00001 C45 H452 SING 125 M_FK5_00001 C45 H453 SING 126 M_FK5_00001 O6 HO6 SING 127 M_FK5_00001 O10 HO10 SING 128 M_FK5_00001 O12 HO12 SING 129 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FK5_00001 SMILES ;CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC ; M_FK5_00001 SMILES_CANONICAL ;C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC ; M_FK5_00001 InChI ;InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 ; M_FK5_00001 InChIKey QJJXYPPXXYFBGM-LFZNUXCKSA-N # _pdbx_chem_comp_model_audit.model_id M_FK5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FL8_00001 # _pdbx_chem_comp_model.id M_FL8_00001 _pdbx_chem_comp_model.comp_id FL8 # _pdbx_chem_comp_model_reference.model_id M_FL8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SOVGEP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FL8_00001 experiment_temperature 295.0 M_FL8_00001 publication_doi 10.1007/BF00673444 M_FL8_00001 r_factor 6.9 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FL8_00001 BR3 BR 0 11.795 -1.508 9.376 1 M_FL8_00001 BR5 BR 0 12.775 4.044 8.795 2 M_FL8_00001 O1 O 0 7.629 3.121 9.696 3 M_FL8_00001 C2 C 0 8.149 2.184 10.562 4 M_FL8_00001 C3 C 0 7.478 1.717 11.612 5 M_FL8_00001 C4 C 0 6.107 2.115 11.861 6 M_FL8_00001 C4A C 0 5.540 3.087 10.909 7 M_FL8_00001 C5 C 0 4.232 3.575 11.038 8 M_FL8_00001 C6 C 0 3.756 4.521 10.123 9 M_FL8_00001 C7 C 0 4.581 4.949 9.087 10 M_FL8_00001 C8 C 0 5.872 4.479 8.972 11 M_FL8_00001 C8A C 0 6.326 3.537 9.866 12 M_FL8_00001 "C1'" C 0 9.542 1.865 10.114 13 M_FL8_00001 "C2'" C 0 9.961 0.555 10.004 14 M_FL8_00001 "C3'" C 0 11.233 0.301 9.551 15 M_FL8_00001 "C4'" C 0 12.140 1.302 9.199 16 M_FL8_00001 "C5'" C 0 11.669 2.605 9.314 17 M_FL8_00001 "C6'" C 0 10.401 2.882 9.765 18 M_FL8_00001 "O4'" O 0 13.372 0.969 8.758 19 M_FL8_00001 C3B C 0 8.104 0.814 12.633 20 M_FL8_00001 O4 O 0 5.449 1.689 12.814 21 M_FL8_00001 O6 O 0 2.492 4.995 10.259 22 M_FL8_00001 H51 H 0 3.570 3.236 11.835 23 M_FL8_00001 H71 H 0 4.170 5.659 8.342 24 M_FL8_00001 H81 H 0 6.535 4.854 8.181 25 M_FL8_00001 "H2'1" H 0 9.292 -0.287 10.227 26 M_FL8_00001 "H6'1" H 0 10.066 3.920 9.859 27 M_FL8_00001 "H4'O" H 0 13.467 0.024 8.766 28 M_FL8_00001 "H3'1" H 0 8.943 1.322 13.122 29 M_FL8_00001 "H3'2" H 0 7.383 0.545 13.421 30 M_FL8_00001 "H3'3" H 0 8.483 -0.102 12.180 31 M_FL8_00001 HO61 H 0 2.313 5.625 9.570 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FL8_00001 BR3 "C3'" SING 1 M_FL8_00001 BR5 "C5'" SING 2 M_FL8_00001 O1 C2 SING 3 M_FL8_00001 O1 C8A SING 4 M_FL8_00001 C2 C3 DOUB 5 M_FL8_00001 C2 "C1'" SING 6 M_FL8_00001 C3 C4 SING 7 M_FL8_00001 C3 C3B SING 8 M_FL8_00001 C4 C4A SING 9 M_FL8_00001 C4 O4 DOUB 10 M_FL8_00001 C4A C5 DOUB 11 M_FL8_00001 C4A C8A SING 12 M_FL8_00001 C5 C6 SING 13 M_FL8_00001 C5 H51 SING 14 M_FL8_00001 C6 C7 DOUB 15 M_FL8_00001 C6 O6 SING 16 M_FL8_00001 C7 C8 SING 17 M_FL8_00001 C7 H71 SING 18 M_FL8_00001 C8 C8A DOUB 19 M_FL8_00001 C8 H81 SING 20 M_FL8_00001 "C1'" "C2'" DOUB 21 M_FL8_00001 "C1'" "C6'" SING 22 M_FL8_00001 "C2'" "C3'" SING 23 M_FL8_00001 "C2'" "H2'1" SING 24 M_FL8_00001 "C3'" "C4'" DOUB 25 M_FL8_00001 "C4'" "C5'" SING 26 M_FL8_00001 "C4'" "O4'" SING 27 M_FL8_00001 "C5'" "C6'" DOUB 28 M_FL8_00001 "C6'" "H6'1" SING 29 M_FL8_00001 "O4'" "H4'O" SING 30 M_FL8_00001 C3B "H3'1" SING 31 M_FL8_00001 C3B "H3'2" SING 32 M_FL8_00001 C3B "H3'3" SING 33 M_FL8_00001 O6 HO61 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FL8_00001 SMILES 'Cc1c(=O)c2cc(ccc2oc1c3cc(c(c(c3)Br)O)Br)O' M_FL8_00001 SMILES_CANONICAL 'Cc1c(=O)c2cc(ccc2oc1c3cc(c(c(c3)Br)O)Br)O' M_FL8_00001 InChI ;InChI=1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3 ; M_FL8_00001 InChIKey GKDYOXMZSXVKPP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FL8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FL9_00001 # _pdbx_chem_comp_model.id M_FL9_00001 _pdbx_chem_comp_model.comp_id FL9 # _pdbx_chem_comp_model_reference.model_id M_FL9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUPXAU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FL9_00001 experiment_temperature 295.0 M_FL9_00001 publication_doi '10.1016/0166-1280(91)85157-3' M_FL9_00001 r_factor 5.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FL9_00001 C2 C 0 8.694 -0.005 5.898 1 M_FL9_00001 C3 C 0 10.160 -0.153 5.608 2 M_FL9_00001 C3A C 0 10.388 0.726 4.488 3 M_FL9_00001 C4 C 0 11.532 1.057 3.756 4 M_FL9_00001 C5 C 0 11.439 1.964 2.723 5 M_FL9_00001 C6 C 0 10.191 2.527 2.433 6 M_FL9_00001 C7 C 0 9.014 2.214 3.122 7 M_FL9_00001 C7A C 0 9.167 1.314 4.147 8 M_FL9_00001 C21 C 0 7.993 -0.579 6.864 9 M_FL9_00001 "C1'" C 0 6.567 -0.411 7.156 10 M_FL9_00001 "C2'" C 0 6.014 -1.133 8.245 11 M_FL9_00001 "C3'" C 0 4.646 -0.990 8.532 12 M_FL9_00001 "C4'" C 0 3.809 -0.192 7.750 13 M_FL9_00001 "C5'" C 0 4.370 0.493 6.679 14 M_FL9_00001 "C6'" C 0 5.723 0.414 6.398 15 M_FL9_00001 BR1 BR 0 3.901 -1.869 10.014 16 M_FL9_00001 BR2 BR 0 3.256 1.530 5.548 17 M_FL9_00001 O1 O 0 8.154 0.886 4.960 18 M_FL9_00001 O3 O 0 10.970 -0.858 6.187 19 M_FL9_00001 O4 O 0 12.735 0.484 4.030 20 M_FL9_00001 O6 O 0 10.145 3.435 1.417 21 M_FL9_00001 "O2'" O 0 6.824 -1.916 8.959 22 M_FL9_00001 "O4'" O 0 2.482 -0.164 8.048 23 M_FL9_00001 H5 H 0 12.328 2.231 2.162 24 M_FL9_00001 H7 H 0 8.076 2.645 2.899 25 M_FL9_00001 H21 H 0 8.558 -1.209 7.549 26 M_FL9_00001 "H6'" H 0 6.160 1.013 5.610 27 M_FL9_00001 HO4 H 0 13.393 0.826 3.436 28 M_FL9_00001 HO6 H 0 9.254 3.747 1.311 29 M_FL9_00001 "HO2'" H 0 6.329 -2.338 9.652 30 M_FL9_00001 "HO4'" H 0 2.033 0.414 7.442 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FL9_00001 C2 C3 SING 1 M_FL9_00001 C2 C21 DOUB 2 M_FL9_00001 C2 O1 SING 3 M_FL9_00001 C3 C3A SING 4 M_FL9_00001 C3 O3 DOUB 5 M_FL9_00001 C3A C4 DOUB 6 M_FL9_00001 C3A C7A SING 7 M_FL9_00001 C4 C5 SING 8 M_FL9_00001 C4 O4 SING 9 M_FL9_00001 C5 C6 DOUB 10 M_FL9_00001 C5 H5 SING 11 M_FL9_00001 C6 C7 SING 12 M_FL9_00001 C6 O6 SING 13 M_FL9_00001 C7 C7A DOUB 14 M_FL9_00001 C7 H7 SING 15 M_FL9_00001 C7A O1 SING 16 M_FL9_00001 C21 "C1'" SING 17 M_FL9_00001 C21 H21 SING 18 M_FL9_00001 "C1'" "C2'" DOUB 19 M_FL9_00001 "C1'" "C6'" SING 20 M_FL9_00001 "C2'" "C3'" SING 21 M_FL9_00001 "C2'" "O2'" SING 22 M_FL9_00001 "C3'" "C4'" DOUB 23 M_FL9_00001 "C3'" BR1 SING 24 M_FL9_00001 "C4'" "C5'" SING 25 M_FL9_00001 "C4'" "O4'" SING 26 M_FL9_00001 "C5'" "C6'" DOUB 27 M_FL9_00001 "C5'" BR2 SING 28 M_FL9_00001 "C6'" "H6'" SING 29 M_FL9_00001 O4 HO4 SING 30 M_FL9_00001 O6 HO6 SING 31 M_FL9_00001 "O2'" "HO2'" SING 32 M_FL9_00001 "O4'" "HO4'" SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FL9_00001 SMILES 'c1c(cc2c(c1O)C(=O)C(=Cc3cc(c(c(c3O)Br)O)Br)O2)O' M_FL9_00001 SMILES_CANONICAL 'c1c(cc2c(c1O)C(=O)/C(=C/c3cc(c(c(c3O)Br)O)Br)/O2)O' M_FL9_00001 InChI ;InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2- ; M_FL9_00001 InChIKey BRPKBUNFOZFULQ-SGAXSIHGSA-N # _pdbx_chem_comp_model_audit.model_id M_FL9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FLC_00001 # _pdbx_chem_comp_model.id M_FLC_00001 _pdbx_chem_comp_model.comp_id FLC # _pdbx_chem_comp_model_reference.model_id M_FLC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NOTPAN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FLC_00001 experiment_temperature 295.0 M_FLC_00001 publication_doi None M_FLC_00001 r_factor 2.3 M_FLC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FLC_00001 CAC C 0 -0.290 4.572 10.524 1 M_FLC_00001 CA C 0 -0.693 3.694 9.337 2 M_FLC_00001 CB C 0 0.365 2.672 8.893 3 M_FLC_00001 CBC C 0 1.704 3.405 8.679 4 M_FLC_00001 CG C 0 -0.036 2.013 7.547 5 M_FLC_00001 CGC C 0 0.883 0.871 7.118 6 M_FLC_00001 OA1 O 0 0.427 4.096 11.409 7 M_FLC_00001 OA2 O -1 -0.690 5.770 10.541 8 M_FLC_00001 OB1 O 0 2.770 2.911 9.092 9 M_FLC_00001 OB2 O -1 1.641 4.473 8.044 10 M_FLC_00001 OG1 O 0 1.338 0.847 5.961 11 M_FLC_00001 OG2 O -1 1.120 -0.017 7.968 12 M_FLC_00001 OHB O 0 0.466 1.658 9.880 13 M_FLC_00001 HA1 H 0 -0.935 4.266 8.591 14 M_FLC_00001 HA2 H 0 -1.475 3.223 9.570 15 M_FLC_00001 HG1 H 0 -0.972 1.658 7.649 16 M_FLC_00001 HG2 H 0 -0.032 2.688 6.827 17 M_FLC_00001 HOB H 0 0.729 0.927 9.389 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FLC_00001 CAC CA SING 1 M_FLC_00001 CAC OA1 DOUB 2 M_FLC_00001 CAC OA2 SING 3 M_FLC_00001 CA CB SING 4 M_FLC_00001 CA HA1 SING 5 M_FLC_00001 CA HA2 SING 6 M_FLC_00001 CB CBC SING 7 M_FLC_00001 CB CG SING 8 M_FLC_00001 CB OHB SING 9 M_FLC_00001 CBC OB1 DOUB 10 M_FLC_00001 CBC OB2 SING 11 M_FLC_00001 CG CGC SING 12 M_FLC_00001 CG HG1 SING 13 M_FLC_00001 CG HG2 SING 14 M_FLC_00001 CGC OG1 DOUB 15 M_FLC_00001 CGC OG2 SING 16 M_FLC_00001 OHB HOB SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FLC_00001 SMILES 'C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O' M_FLC_00001 SMILES_CANONICAL 'C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O' M_FLC_00001 InChI ;InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 ; M_FLC_00001 InChIKey KRKNYBCHXYNGOX-UHFFFAOYSA-K # _pdbx_chem_comp_model_audit.model_id M_FLC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FLF_00001 # _pdbx_chem_comp_model.id M_FLF_00001 _pdbx_chem_comp_model.comp_id FLF # _pdbx_chem_comp_model_reference.model_id M_FLF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FPAMCA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FLF_00001 experiment_temperature 295.0 M_FLF_00001 publication_doi None M_FLF_00001 r_factor 4.9 M_FLF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FLF_00001 C1 C 0 7.602 1.130 4.932 1 M_FLF_00001 O1 O 0 8.249 -0.597 6.448 2 M_FLF_00001 C2 C 0 8.071 1.993 3.934 3 M_FLF_00001 C3 C 0 7.266 2.951 3.373 4 M_FLF_00001 O2 O 0 9.676 0.041 4.871 5 M_FLF_00001 C4 C 0 5.963 3.093 3.836 6 M_FLF_00001 C5 C 0 5.466 2.266 4.819 7 M_FLF_00001 C6 C 0 6.255 1.247 5.376 8 M_FLF_00001 C7 C 0 8.514 0.123 5.486 9 M_FLF_00001 N N 0 5.767 0.415 6.360 10 M_FLF_00001 "C1'" C 0 4.470 -0.111 6.493 11 M_FLF_00001 "C2'" C 0 3.471 -0.011 5.535 12 M_FLF_00001 "C3'" C 0 2.263 -0.678 5.730 13 M_FLF_00001 "C4'" C 0 2.027 -1.443 6.853 14 M_FLF_00001 "C5'" C 0 3.030 -1.520 7.804 15 M_FLF_00001 "C6'" C 0 4.229 -0.869 7.632 16 M_FLF_00001 "C7'" C 0 1.242 -0.585 4.650 17 M_FLF_00001 F1 F 0 1.665 -1.116 3.524 18 M_FLF_00001 F2 F 0 0.941 0.652 4.330 19 M_FLF_00001 F3 F 0 0.101 -1.162 4.949 20 M_FLF_00001 H2 H 0 9.024 1.896 3.639 21 M_FLF_00001 H3 H 0 7.599 3.518 2.580 22 M_FLF_00001 HO2 H 0 10.177 -0.628 5.279 23 M_FLF_00001 H4 H 0 5.333 3.819 3.478 24 M_FLF_00001 H5 H 0 4.552 2.357 5.135 25 M_FLF_00001 HN1 H 0 6.319 -0.113 6.775 26 M_FLF_00001 "H2'" H 0 3.554 0.434 4.730 27 M_FLF_00001 "H4'" H 0 1.162 -1.892 6.971 28 M_FLF_00001 "H5'" H 0 2.840 -2.153 8.610 29 M_FLF_00001 "H6'" H 0 4.923 -0.938 8.276 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FLF_00001 C1 C2 DOUB 1 M_FLF_00001 C1 C6 SING 2 M_FLF_00001 C1 C7 SING 3 M_FLF_00001 O1 C7 DOUB 4 M_FLF_00001 C2 C3 SING 5 M_FLF_00001 C2 H2 SING 6 M_FLF_00001 C3 C4 DOUB 7 M_FLF_00001 C3 H3 SING 8 M_FLF_00001 O2 C7 SING 9 M_FLF_00001 O2 HO2 SING 10 M_FLF_00001 C4 C5 SING 11 M_FLF_00001 C4 H4 SING 12 M_FLF_00001 C5 C6 DOUB 13 M_FLF_00001 C5 H5 SING 14 M_FLF_00001 C6 N SING 15 M_FLF_00001 N "C1'" SING 16 M_FLF_00001 N HN1 SING 17 M_FLF_00001 "C1'" "C2'" DOUB 18 M_FLF_00001 "C1'" "C6'" SING 19 M_FLF_00001 "C2'" "C3'" SING 20 M_FLF_00001 "C2'" "H2'" SING 21 M_FLF_00001 "C3'" "C4'" DOUB 22 M_FLF_00001 "C3'" "C7'" SING 23 M_FLF_00001 "C4'" "C5'" SING 24 M_FLF_00001 "C4'" "H4'" SING 25 M_FLF_00001 "C5'" "C6'" DOUB 26 M_FLF_00001 "C5'" "H5'" SING 27 M_FLF_00001 "C6'" "H6'" SING 28 M_FLF_00001 "C7'" F1 SING 29 M_FLF_00001 "C7'" F2 SING 30 M_FLF_00001 "C7'" F3 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FLF_00001 SMILES 'c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F' M_FLF_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F' M_FLF_00001 InChI ;InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) ; M_FLF_00001 InChIKey LPEPZBJOKDYZAD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FLF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FLN_00001 # _pdbx_chem_comp_model.id M_FLN_00001 _pdbx_chem_comp_model.comp_id FLN # _pdbx_chem_comp_model_reference.model_id M_FLN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WADRAV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FLN_00001 experiment_temperature 150.0 M_FLN_00001 publication_doi 10.1107/S160053680300730X M_FLN_00001 r_factor 3.77 M_FLN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FLN_00001 O1 O 0 1.429 8.827 14.130 1 M_FLN_00001 C8A C 0 2.199 8.885 12.991 2 M_FLN_00001 C4A C 0 2.685 7.743 12.358 3 M_FLN_00001 C4 C 0 2.364 6.418 12.924 4 M_FLN_00001 C3 C 0 1.553 6.451 14.120 5 M_FLN_00001 C2 C 0 1.125 7.611 14.668 6 M_FLN_00001 "C1'" C 0 0.309 7.748 15.889 7 M_FLN_00001 "C2'" C 0 -0.051 9.016 16.362 8 M_FLN_00001 "C3'" C 0 -0.819 9.153 17.512 9 M_FLN_00001 "C4'" C 0 -1.220 8.021 18.210 10 M_FLN_00001 "C5'" C 0 -0.864 6.756 17.752 11 M_FLN_00001 "C6'" C 0 -0.111 6.620 16.594 12 M_FLN_00001 O4 O 0 2.768 5.374 12.402 13 M_FLN_00001 C5 C 0 3.483 7.897 11.216 14 M_FLN_00001 C6 C 0 3.764 9.159 10.726 15 M_FLN_00001 C7 C 0 3.263 10.286 11.381 16 M_FLN_00001 C8 C 0 2.485 10.162 12.518 17 M_FLN_00001 H3 H 0 1.317 5.648 14.524 18 M_FLN_00001 "H2'" H 0 0.228 9.775 15.902 19 M_FLN_00001 "H3'" H 0 -1.063 9.998 17.813 20 M_FLN_00001 "H4'" H 0 -1.727 8.109 18.985 21 M_FLN_00001 "H5'" H 0 -1.133 6.000 18.221 22 M_FLN_00001 "H6'" H 0 0.116 5.771 16.287 23 M_FLN_00001 H5 H 0 3.826 7.146 10.786 24 M_FLN_00001 H6 H 0 4.286 9.257 9.961 25 M_FLN_00001 H7 H 0 3.455 11.133 11.049 26 M_FLN_00001 H8 H 0 2.160 10.915 12.955 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FLN_00001 O1 C8A SING 1 M_FLN_00001 O1 C2 SING 2 M_FLN_00001 C8A C4A SING 3 M_FLN_00001 C8A C8 DOUB 4 M_FLN_00001 C4A C4 SING 5 M_FLN_00001 C4A C5 DOUB 6 M_FLN_00001 C4 C3 SING 7 M_FLN_00001 C4 O4 DOUB 8 M_FLN_00001 C3 C2 DOUB 9 M_FLN_00001 C3 H3 SING 10 M_FLN_00001 C2 "C1'" SING 11 M_FLN_00001 "C1'" "C2'" DOUB 12 M_FLN_00001 "C1'" "C6'" SING 13 M_FLN_00001 "C2'" "C3'" SING 14 M_FLN_00001 "C2'" "H2'" SING 15 M_FLN_00001 "C3'" "C4'" DOUB 16 M_FLN_00001 "C3'" "H3'" SING 17 M_FLN_00001 "C4'" "C5'" SING 18 M_FLN_00001 "C4'" "H4'" SING 19 M_FLN_00001 "C5'" "C6'" DOUB 20 M_FLN_00001 "C5'" "H5'" SING 21 M_FLN_00001 "C6'" "H6'" SING 22 M_FLN_00001 C5 C6 SING 23 M_FLN_00001 C5 H5 SING 24 M_FLN_00001 C6 C7 DOUB 25 M_FLN_00001 C6 H6 SING 26 M_FLN_00001 C7 C8 SING 27 M_FLN_00001 C7 H7 SING 28 M_FLN_00001 C8 H8 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FLN_00001 SMILES 'c1ccc(cc1)c2cc(=O)c3ccccc3o2' M_FLN_00001 SMILES_CANONICAL 'c1ccc(cc1)c2cc(=O)c3ccccc3o2' M_FLN_00001 InChI 'InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H' M_FLN_00001 InChIKey VHBFFQKBGNRLFZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FLN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FLP_00001 # _pdbx_chem_comp_model.id M_FLP_00001 _pdbx_chem_comp_model.comp_id FLP # _pdbx_chem_comp_model_reference.model_id M_FLP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FLUBIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FLP_00001 experiment_temperature 295.0 M_FLP_00001 publication_doi 10.1107/S0567740875004153 M_FLP_00001 r_factor 6.2 M_FLP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FLP_00001 C C 0 2.579 3.258 -5.174 1 M_FLP_00001 C1 C 0 3.166 2.017 -4.911 2 M_FLP_00001 C2 C 0 2.696 1.242 -3.846 3 M_FLP_00001 C3 C 0 1.617 1.696 -3.057 4 M_FLP_00001 C4 C 0 1.043 2.937 -3.358 5 M_FLP_00001 C5 C 0 1.507 3.699 -4.406 6 M_FLP_00001 C6 C 0 3.324 -0.082 -3.569 7 M_FLP_00001 C7 C 0 3.475 -1.035 -4.595 8 M_FLP_00001 C8 C 0 4.093 -2.255 -4.317 9 M_FLP_00001 C9 C 0 4.582 -2.545 -3.053 10 M_FLP_00001 C10 C 0 4.426 -1.622 -2.030 11 M_FLP_00001 C11 C 0 3.812 -0.419 -2.320 12 M_FLP_00001 C12 C 0 5.260 -3.904 -2.737 13 M_FLP_00001 C13 C 0 6.372 -4.232 -3.743 14 M_FLP_00001 C14 C 0 4.160 -4.945 -2.768 15 M_FLP_00001 O O 0 3.755 -5.311 -1.601 16 M_FLP_00001 O1 O 0 3.699 -5.378 -3.795 17 M_FLP_00001 F F 0 3.727 0.490 -1.315 18 M_FLP_00001 H H 0 2.895 3.895 -6.053 19 M_FLP_00001 H1 H 0 3.767 1.605 -5.725 20 M_FLP_00001 H3 H 0 1.284 0.890 -2.190 21 M_FLP_00001 H4 H 0 0.185 3.076 -2.651 22 M_FLP_00001 H5 H 0 1.069 4.713 -4.424 23 M_FLP_00001 H7 H 0 3.155 -0.720 -5.692 24 M_FLP_00001 H8 H 0 4.240 -2.890 -5.108 25 M_FLP_00001 H10 H 0 5.029 -1.807 -1.051 26 M_FLP_00001 H12 H 0 5.560 -3.925 -1.629 27 M_FLP_00001 H131 H 0 7.326 -3.560 -3.835 28 M_FLP_00001 H132 H 0 5.880 -4.338 -4.747 29 M_FLP_00001 H133 H 0 6.699 -5.103 -3.430 30 M_FLP_00001 HO1 H 0 2.762 -6.254 -3.885 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FLP_00001 C C1 DOUB 1 M_FLP_00001 C C5 SING 2 M_FLP_00001 C H SING 3 M_FLP_00001 C1 C2 SING 4 M_FLP_00001 C1 H1 SING 5 M_FLP_00001 C2 C3 DOUB 6 M_FLP_00001 C2 C6 SING 7 M_FLP_00001 C3 C4 SING 8 M_FLP_00001 C3 H3 SING 9 M_FLP_00001 C4 C5 DOUB 10 M_FLP_00001 C4 H4 SING 11 M_FLP_00001 C5 H5 SING 12 M_FLP_00001 C6 C7 DOUB 13 M_FLP_00001 C6 C11 SING 14 M_FLP_00001 C7 C8 SING 15 M_FLP_00001 C7 H7 SING 16 M_FLP_00001 C8 C9 DOUB 17 M_FLP_00001 C8 H8 SING 18 M_FLP_00001 C9 C10 SING 19 M_FLP_00001 C9 C12 SING 20 M_FLP_00001 C10 C11 DOUB 21 M_FLP_00001 C10 H10 SING 22 M_FLP_00001 C11 F SING 23 M_FLP_00001 C12 C13 SING 24 M_FLP_00001 C12 C14 SING 25 M_FLP_00001 C12 H12 SING 26 M_FLP_00001 C13 H131 SING 27 M_FLP_00001 C13 H132 SING 28 M_FLP_00001 C13 H133 SING 29 M_FLP_00001 C14 O DOUB 30 M_FLP_00001 C14 O1 SING 31 M_FLP_00001 O1 HO1 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FLP_00001 SMILES 'CC(c1ccc(c(c1)F)c2ccccc2)C(=O)O' M_FLP_00001 SMILES_CANONICAL 'C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O' M_FLP_00001 InChI ;InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1 ; M_FLP_00001 InChIKey SYTBZMRGLBWNTM-JTQLQIEISA-N # _pdbx_chem_comp_model_audit.model_id M_FLP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FLR_00001 # _pdbx_chem_comp_model.id M_FLR_00001 _pdbx_chem_comp_model.comp_id FLR # _pdbx_chem_comp_model_reference.model_id M_FLR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FLUBIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FLR_00001 experiment_temperature 295.0 M_FLR_00001 publication_doi 10.1107/S0567740875004153 M_FLR_00001 r_factor 6.2 M_FLR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FLR_00001 C1 C 0 -3.166 2.017 -4.911 1 M_FLR_00001 C C 0 -2.579 3.258 -5.174 2 M_FLR_00001 C5 C 0 -1.507 3.699 -4.406 3 M_FLR_00001 C4 C 0 -1.043 2.937 -3.358 4 M_FLR_00001 C3 C 0 -1.617 1.696 -3.057 5 M_FLR_00001 C2 C 0 -2.696 1.242 -3.846 6 M_FLR_00001 C6 C 0 -3.324 -0.082 -3.569 7 M_FLR_00001 C11 C 0 -3.812 -0.419 -2.320 8 M_FLR_00001 C10 C 0 -4.426 -1.622 -2.030 9 M_FLR_00001 F F 0 -3.727 0.490 -1.315 10 M_FLR_00001 C7 C 0 -3.475 -1.035 -4.595 11 M_FLR_00001 C8 C 0 -4.093 -2.255 -4.317 12 M_FLR_00001 C9 C 0 -4.582 -2.545 -3.053 13 M_FLR_00001 C12 C 0 -5.260 -3.904 -2.737 14 M_FLR_00001 C13 C 0 -6.372 -4.232 -3.743 15 M_FLR_00001 C14 C 0 -4.160 -4.945 -2.768 16 M_FLR_00001 O1 O 0 -3.755 -5.311 -1.601 17 M_FLR_00001 O O 0 -3.699 -5.378 -3.795 18 M_FLR_00001 H1 H 0 -3.767 1.605 -5.725 19 M_FLR_00001 H2 H 0 -2.895 3.895 -6.053 20 M_FLR_00001 H3 H 0 -1.069 4.713 -4.424 21 M_FLR_00001 H4 H 0 -0.185 3.076 -2.651 22 M_FLR_00001 H5 H 0 -1.284 0.890 -2.190 23 M_FLR_00001 H6 H 0 -5.029 -1.807 -1.051 24 M_FLR_00001 H7 H 0 -3.155 -0.720 -5.692 25 M_FLR_00001 H8 H 0 -4.240 -2.890 -5.108 26 M_FLR_00001 H9 H 0 -5.560 -3.925 -1.629 27 M_FLR_00001 H10 H 0 -7.326 -3.560 -3.835 28 M_FLR_00001 H11 H 0 -5.880 -4.338 -4.747 29 M_FLR_00001 H12 H 0 -6.699 -5.103 -3.430 30 M_FLR_00001 H13 H 0 -2.762 -6.254 -3.885 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FLR_00001 O1 C14 DOUB 1 M_FLR_00001 C8 C7 DOUB 2 M_FLR_00001 C8 C9 SING 3 M_FLR_00001 C14 O SING 4 M_FLR_00001 C14 C12 SING 5 M_FLR_00001 C7 C6 SING 6 M_FLR_00001 C13 C12 SING 7 M_FLR_00001 C1 C DOUB 8 M_FLR_00001 C1 C2 SING 9 M_FLR_00001 C C5 SING 10 M_FLR_00001 C12 C9 SING 11 M_FLR_00001 C9 C10 DOUB 12 M_FLR_00001 C6 C2 SING 13 M_FLR_00001 C6 C11 DOUB 14 M_FLR_00001 C2 C3 DOUB 15 M_FLR_00001 C5 C4 DOUB 16 M_FLR_00001 C10 C11 SING 17 M_FLR_00001 C3 C4 SING 18 M_FLR_00001 C11 F SING 19 M_FLR_00001 C1 H1 SING 20 M_FLR_00001 C H2 SING 21 M_FLR_00001 C5 H3 SING 22 M_FLR_00001 C4 H4 SING 23 M_FLR_00001 C3 H5 SING 24 M_FLR_00001 C10 H6 SING 25 M_FLR_00001 C7 H7 SING 26 M_FLR_00001 C8 H8 SING 27 M_FLR_00001 C12 H9 SING 28 M_FLR_00001 C13 H10 SING 29 M_FLR_00001 C13 H11 SING 30 M_FLR_00001 C13 H12 SING 31 M_FLR_00001 O H13 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FLR_00001 SMILES 'CC(c1ccc(c(c1)F)c2ccccc2)C(=O)O' M_FLR_00001 SMILES_CANONICAL 'C[C@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O' M_FLR_00001 InChI ;InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1 ; M_FLR_00001 InChIKey SYTBZMRGLBWNTM-SNVBAGLBSA-N # _pdbx_chem_comp_model_audit.model_id M_FLR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FLU_00001 # _pdbx_chem_comp_model.id M_FLU_00001 _pdbx_chem_comp_model.comp_id FLU # _pdbx_chem_comp_model_reference.model_id M_FLU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NUKCOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FLU_00001 experiment_temperature 295.0 M_FLU_00001 publication_doi 10.1002/anie.199707701 M_FLU_00001 r_factor 7.8 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FLU_00001 C1 C 0 9.309 4.045 2.462 1 M_FLU_00001 O1 O 0 10.208 4.812 3.149 2 M_FLU_00001 C2 C 0 8.263 3.450 3.159 3 M_FLU_00001 C3 C 0 7.395 2.565 2.494 4 M_FLU_00001 O2 O 0 6.412 1.956 3.202 5 M_FLU_00001 C4 C 0 5.502 1.137 2.599 6 M_FLU_00001 C5 C 0 4.613 0.423 3.413 7 M_FLU_00001 C6 C 0 3.650 -0.423 2.821 8 M_FLU_00001 O3 O 0 2.897 -1.084 3.519 9 M_FLU_00001 C7 C 0 3.577 -0.489 1.426 10 M_FLU_00001 C8 C 0 4.456 0.251 0.613 11 M_FLU_00001 C9 C 0 5.470 1.031 1.205 12 M_FLU_00001 C10 C 0 6.328 1.851 0.433 13 M_FLU_00001 C11 C 0 7.343 2.551 1.088 14 M_FLU_00001 C12 C 0 8.252 3.358 0.370 15 M_FLU_00001 C13 C 0 9.225 4.111 1.057 16 M_FLU_00001 C14 C 0 6.474 1.626 -1.036 17 M_FLU_00001 C15 C 0 7.364 0.621 -1.469 18 M_FLU_00001 C16 C 0 7.677 0.476 -2.832 19 M_FLU_00001 C17 C 0 7.039 1.296 -3.772 20 M_FLU_00001 C18 C 0 6.035 2.181 -3.360 21 M_FLU_00001 C19 C 0 5.732 2.340 -1.987 22 M_FLU_00001 C20 C 0 4.791 3.450 -1.585 23 M_FLU_00001 O4 O 0 4.027 4.085 -2.483 24 M_FLU_00001 O5 O 0 4.738 3.833 -0.412 25 M_FLU_00001 HO1 H 0 10.861 5.150 2.547 26 M_FLU_00001 H2 H 0 8.117 3.667 4.207 27 M_FLU_00001 H5 H 0 4.663 0.520 4.487 28 M_FLU_00001 H7 H 0 2.832 -1.120 0.965 29 M_FLU_00001 H8 H 0 4.353 0.222 -0.462 30 M_FLU_00001 H12 H 0 8.203 3.397 -0.708 31 M_FLU_00001 H13 H 0 9.908 4.740 0.505 32 M_FLU_00001 H15 H 0 7.809 -0.045 -0.745 33 M_FLU_00001 H16 H 0 8.402 -0.259 -3.150 34 M_FLU_00001 H17 H 0 7.321 1.244 -4.814 35 M_FLU_00001 H18 H 0 5.487 2.749 -4.098 36 M_FLU_00001 HO5 H 0 4.128 4.558 -0.342 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FLU_00001 C1 O1 SING 1 M_FLU_00001 C1 C2 DOUB 2 M_FLU_00001 C1 C13 SING 3 M_FLU_00001 O1 HO1 SING 4 M_FLU_00001 C2 C3 SING 5 M_FLU_00001 C2 H2 SING 6 M_FLU_00001 C3 O2 SING 7 M_FLU_00001 C3 C11 DOUB 8 M_FLU_00001 O2 C4 SING 9 M_FLU_00001 C4 C5 DOUB 10 M_FLU_00001 C4 C9 SING 11 M_FLU_00001 C5 C6 SING 12 M_FLU_00001 C5 H5 SING 13 M_FLU_00001 C6 O3 DOUB 14 M_FLU_00001 C6 C7 SING 15 M_FLU_00001 C7 C8 DOUB 16 M_FLU_00001 C7 H7 SING 17 M_FLU_00001 C8 C9 SING 18 M_FLU_00001 C8 H8 SING 19 M_FLU_00001 C9 C10 DOUB 20 M_FLU_00001 C10 C11 SING 21 M_FLU_00001 C10 C14 SING 22 M_FLU_00001 C11 C12 SING 23 M_FLU_00001 C12 C13 DOUB 24 M_FLU_00001 C12 H12 SING 25 M_FLU_00001 C13 H13 SING 26 M_FLU_00001 C14 C15 DOUB 27 M_FLU_00001 C14 C19 SING 28 M_FLU_00001 C15 C16 SING 29 M_FLU_00001 C15 H15 SING 30 M_FLU_00001 C16 C17 DOUB 31 M_FLU_00001 C16 H16 SING 32 M_FLU_00001 C17 C18 SING 33 M_FLU_00001 C17 H17 SING 34 M_FLU_00001 C18 C19 DOUB 35 M_FLU_00001 C18 H18 SING 36 M_FLU_00001 C19 C20 SING 37 M_FLU_00001 C20 O4 DOUB 38 M_FLU_00001 C20 O5 SING 39 M_FLU_00001 O5 HO5 SING 40 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FLU_00001 SMILES 'c1ccc(c(c1)c2c3ccc(cc3oc-4cc(=O)ccc24)O)C(=O)O' M_FLU_00001 SMILES_CANONICAL 'c1ccc(c(c1)c2c3ccc(cc3oc-4cc(=O)ccc24)O)C(=O)O' M_FLU_00001 InChI ;InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24) ; M_FLU_00001 InChIKey YKGGGCXBWXHKIZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FLU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FMB_00001 # _pdbx_chem_comp_model.id M_FMB_00001 _pdbx_chem_comp_model.comp_id FMB # _pdbx_chem_comp_model_reference.model_id M_FMB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FORMYB01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FMB_00001 experiment_temperature 295.0 M_FMB_00001 publication_doi 10.1107/S0567740876003993 M_FMB_00001 r_factor 4.4 M_FMB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FMB_00001 N1 N 0 1.447 0.438 -5.185 1 M_FMB_00001 C2 C 0 1.623 -0.688 -4.480 2 M_FMB_00001 N3 N 0 2.134 -0.769 -3.276 3 M_FMB_00001 C4 C 0 2.489 0.470 -2.764 4 M_FMB_00001 C5 C 0 2.370 1.666 -3.441 5 M_FMB_00001 C6 C 0 1.833 1.724 -4.784 6 M_FMB_00001 O6 O 0 1.695 2.709 -5.495 7 M_FMB_00001 N7 N 0 2.827 2.641 -2.620 8 M_FMB_00001 N8 N 0 3.216 2.127 -1.414 9 M_FMB_00001 C9 C 0 3.017 0.805 -1.498 10 M_FMB_00001 "C1'" C 0 3.392 -0.182 -0.443 11 M_FMB_00001 "C2'" C 0 4.839 -0.684 -0.562 12 M_FMB_00001 "O2'" O 0 4.946 -1.589 -1.651 13 M_FMB_00001 "C3'" C 0 5.036 -1.315 0.819 14 M_FMB_00001 "O3'" O 0 4.527 -2.662 0.859 15 M_FMB_00001 "C4'" C 0 4.189 -0.412 1.737 16 M_FMB_00001 "O4'" O 0 3.331 0.385 0.861 17 M_FMB_00001 "C5'" C 0 4.974 0.563 2.584 18 M_FMB_00001 "O5'" O 0 5.844 1.377 1.798 19 M_FMB_00001 HN1 H 0 0.828 0.513 -5.783 20 M_FMB_00001 H2 H 0 1.085 -1.477 -4.765 21 M_FMB_00001 HN7 H 0 2.783 3.372 -2.782 22 M_FMB_00001 "H1'" H 0 2.788 -0.876 -0.522 23 M_FMB_00001 "H2'" H 0 5.478 0.144 -0.707 24 M_FMB_00001 HO2 H 0 5.794 -1.714 -1.765 25 M_FMB_00001 "H3'" H 0 6.182 -1.289 1.011 26 M_FMB_00001 HO3 H 0 4.143 -2.872 0.311 27 M_FMB_00001 "H4'" H 0 3.537 -1.007 2.353 28 M_FMB_00001 "H5'1" H 0 5.367 0.088 3.252 29 M_FMB_00001 "H5'2" H 0 4.172 1.258 3.139 30 M_FMB_00001 HO5 H 0 5.558 1.921 1.428 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FMB_00001 N1 C2 SING 1 M_FMB_00001 N1 C6 SING 2 M_FMB_00001 N1 HN1 SING 3 M_FMB_00001 C2 N3 DOUB 4 M_FMB_00001 C2 H2 SING 5 M_FMB_00001 N3 C4 SING 6 M_FMB_00001 C4 C5 DOUB 7 M_FMB_00001 C4 C9 SING 8 M_FMB_00001 C5 C6 SING 9 M_FMB_00001 C5 N7 SING 10 M_FMB_00001 C6 O6 DOUB 11 M_FMB_00001 N7 N8 SING 12 M_FMB_00001 N7 HN7 SING 13 M_FMB_00001 N8 C9 DOUB 14 M_FMB_00001 C9 "C1'" SING 15 M_FMB_00001 "C1'" "C2'" SING 16 M_FMB_00001 "C1'" "O4'" SING 17 M_FMB_00001 "C1'" "H1'" SING 18 M_FMB_00001 "C2'" "O2'" SING 19 M_FMB_00001 "C2'" "C3'" SING 20 M_FMB_00001 "C2'" "H2'" SING 21 M_FMB_00001 "O2'" HO2 SING 22 M_FMB_00001 "C3'" "O3'" SING 23 M_FMB_00001 "C3'" "C4'" SING 24 M_FMB_00001 "C3'" "H3'" SING 25 M_FMB_00001 "O3'" HO3 SING 26 M_FMB_00001 "C4'" "O4'" SING 27 M_FMB_00001 "C4'" "C5'" SING 28 M_FMB_00001 "C4'" "H4'" SING 29 M_FMB_00001 "C5'" "O5'" SING 30 M_FMB_00001 "C5'" "H5'1" SING 31 M_FMB_00001 "C5'" "H5'2" SING 32 M_FMB_00001 "O5'" HO5 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FMB_00001 SMILES 'c1[nH]c(=O)c2c(n1)c(n[nH]2)C3C(C(C(O3)CO)O)O' M_FMB_00001 SMILES_CANONICAL 'c1[nH]c(=O)c2c(n1)c(n[nH]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O' M_FMB_00001 InChI ;InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1 ; M_FMB_00001 InChIKey MTCJZZBQNCXKAP-KSYZLYKTSA-N # _pdbx_chem_comp_model_audit.model_id M_FMB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FMC_00001 # _pdbx_chem_comp_model.id M_FMC_00001 _pdbx_chem_comp_model.comp_id FMC # _pdbx_chem_comp_model_reference.model_id M_FMC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FORMYC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FMC_00001 experiment_temperature 295.0 M_FMC_00001 publication_doi 10.1021/bi00730a028 M_FMC_00001 r_factor 3.5 M_FMC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FMC_00001 N1 N 0 2.795 4.044 2.810 1 M_FMC_00001 C2 C 0 2.594 5.378 2.749 2 M_FMC_00001 N3 N 0 3.477 6.348 2.633 3 M_FMC_00001 C4 C 0 4.767 5.890 2.746 4 M_FMC_00001 C5 C 0 5.081 4.550 2.842 5 M_FMC_00001 C6 C 0 4.045 3.583 2.903 6 M_FMC_00001 N6 N 0 4.275 2.275 3.046 7 M_FMC_00001 N7 N 0 6.438 4.467 2.918 8 M_FMC_00001 N8 N 0 7.007 5.704 2.870 9 M_FMC_00001 C9 C 0 6.017 6.576 2.764 10 M_FMC_00001 "C1'" C 0 6.263 8.057 2.751 11 M_FMC_00001 "C2'" C 0 7.715 8.482 3.014 12 M_FMC_00001 "O2'" O 0 8.112 8.408 4.361 13 M_FMC_00001 "C3'" C 0 7.754 9.890 2.410 14 M_FMC_00001 "O3'" O 0 7.264 10.872 3.328 15 M_FMC_00001 "C4'" C 0 6.779 9.781 1.227 16 M_FMC_00001 "O4'" O 0 5.997 8.573 1.435 17 M_FMC_00001 "C5'" C 0 7.488 9.682 -0.090 18 M_FMC_00001 "O5'" O 0 6.572 9.485 -1.168 19 M_FMC_00001 H2 H 0 1.581 5.650 2.577 20 M_FMC_00001 HN7 H 0 6.915 3.770 2.749 21 M_FMC_00001 "H5'" H 0 8.101 10.498 -0.173 22 M_FMC_00001 "H5'A" H 0 8.137 8.996 -0.120 23 M_FMC_00001 "H1'" H 0 5.586 8.498 3.418 24 M_FMC_00001 "H2'" H 0 8.316 7.890 2.471 25 M_FMC_00001 "HO2'" H 0 7.580 8.673 4.718 26 M_FMC_00001 "H3'" H 0 8.694 10.093 2.051 27 M_FMC_00001 "HO3'" H 0 7.975 11.024 3.891 28 M_FMC_00001 "H4'" H 0 6.215 10.664 1.149 29 M_FMC_00001 "HO5'" H 0 6.179 10.148 -1.330 30 M_FMC_00001 HN6 H 0 5.029 2.009 3.305 31 M_FMC_00001 HN6A H 0 3.503 1.742 3.283 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FMC_00001 N1 C2 DOUB 1 M_FMC_00001 N1 C6 SING 2 M_FMC_00001 C2 N3 SING 3 M_FMC_00001 C2 H2 SING 4 M_FMC_00001 N3 C4 DOUB 5 M_FMC_00001 C4 C5 SING 6 M_FMC_00001 C4 C9 SING 7 M_FMC_00001 C5 C6 DOUB 8 M_FMC_00001 C5 N7 SING 9 M_FMC_00001 C6 N6 SING 10 M_FMC_00001 N6 HN6 SING 11 M_FMC_00001 N6 HN6A SING 12 M_FMC_00001 N7 N8 SING 13 M_FMC_00001 N7 HN7 SING 14 M_FMC_00001 N8 C9 DOUB 15 M_FMC_00001 C9 "C1'" SING 16 M_FMC_00001 "C1'" "C2'" SING 17 M_FMC_00001 "C1'" "O4'" SING 18 M_FMC_00001 "C1'" "H1'" SING 19 M_FMC_00001 "C2'" "O2'" SING 20 M_FMC_00001 "C2'" "C3'" SING 21 M_FMC_00001 "C2'" "H2'" SING 22 M_FMC_00001 "O2'" "HO2'" SING 23 M_FMC_00001 "C3'" "O3'" SING 24 M_FMC_00001 "C3'" "C4'" SING 25 M_FMC_00001 "C3'" "H3'" SING 26 M_FMC_00001 "O3'" "HO3'" SING 27 M_FMC_00001 "C4'" "O4'" SING 28 M_FMC_00001 "C4'" "C5'" SING 29 M_FMC_00001 "C4'" "H4'" SING 30 M_FMC_00001 "C5'" "O5'" SING 31 M_FMC_00001 "C5'" "H5'" SING 32 M_FMC_00001 "C5'" "H5'A" SING 33 M_FMC_00001 "O5'" "HO5'" SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FMC_00001 SMILES 'c1nc2c(c(n1)N)[nH]nc2C3C(C(C(O3)CO)O)O' M_FMC_00001 SMILES_CANONICAL 'c1nc2c(c(n1)N)[nH]nc2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O' M_FMC_00001 InChI ;InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1 ; M_FMC_00001 InChIKey KBHMEHLJSZMEMI-KSYZLYKTSA-N # _pdbx_chem_comp_model_audit.model_id M_FMC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FME_00001 # _pdbx_chem_comp_model.id M_FME_00001 _pdbx_chem_comp_model.comp_id FME # _pdbx_chem_comp_model_reference.model_id M_FME_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FOLMET10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FME_00001 experiment_temperature 295.0 M_FME_00001 publication_doi 10.1107/S0567740877010942 M_FME_00001 r_factor 5.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FME_00001 N N 0 0.058 7.104 -2.882 1 M_FME_00001 CN C 0 1.357 7.124 -3.121 2 M_FME_00001 O1 O 0 1.918 6.251 -3.803 3 M_FME_00001 CA C 0 -0.824 6.084 -3.406 4 M_FME_00001 CB C 0 -0.665 4.729 -2.708 5 M_FME_00001 CG C 0 -0.821 4.824 -1.207 6 M_FME_00001 SD S 0 -0.734 3.179 -0.471 7 M_FME_00001 CE C 0 -0.750 3.656 1.271 8 M_FME_00001 C C 0 -2.257 6.573 -3.294 9 M_FME_00001 O O 0 -2.603 7.487 -2.604 10 M_FME_00001 OXT O 0 -3.076 5.856 -4.035 11 M_FME_00001 H H 0 -0.195 7.675 -2.374 12 M_FME_00001 HCN H 0 1.847 7.899 -2.767 13 M_FME_00001 HA H 0 -0.661 5.965 -4.272 14 M_FME_00001 HB2 H 0 0.052 4.433 -2.873 15 M_FME_00001 HB3 H 0 -1.404 4.016 -3.115 16 M_FME_00001 HG2 H 0 -0.135 5.221 -0.862 17 M_FME_00001 HG3 H 0 -1.704 5.221 -0.945 18 M_FME_00001 HE1 H 0 0.195 3.838 1.474 19 M_FME_00001 HE2 H 0 -0.931 2.796 1.588 20 M_FME_00001 HE3 H 0 -1.490 4.466 1.351 21 M_FME_00001 HXT H 0 -4.121 6.143 -3.811 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FME_00001 N CN SING 1 M_FME_00001 N CA SING 2 M_FME_00001 N H SING 3 M_FME_00001 CN O1 DOUB 4 M_FME_00001 CN HCN SING 5 M_FME_00001 CA CB SING 6 M_FME_00001 CA C SING 7 M_FME_00001 CA HA SING 8 M_FME_00001 CB CG SING 9 M_FME_00001 CB HB2 SING 10 M_FME_00001 CB HB3 SING 11 M_FME_00001 CG SD SING 12 M_FME_00001 CG HG2 SING 13 M_FME_00001 CG HG3 SING 14 M_FME_00001 SD CE SING 15 M_FME_00001 CE HE1 SING 16 M_FME_00001 CE HE2 SING 17 M_FME_00001 CE HE3 SING 18 M_FME_00001 C O DOUB 19 M_FME_00001 C OXT SING 20 M_FME_00001 OXT HXT SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FME_00001 SMILES 'CSCCC(C(=O)O)NC=O' M_FME_00001 SMILES_CANONICAL 'CSCC[C@@H](C(=O)O)NC=O' M_FME_00001 InChI ;InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 ; M_FME_00001 InChIKey PYUSHNKNPOHWEZ-YFKPBYRVSA-N # _pdbx_chem_comp_model_audit.model_id M_FME_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FMR_00001 # _pdbx_chem_comp_model.id M_FMR_00001 _pdbx_chem_comp_model.comp_id FMR # _pdbx_chem_comp_model_reference.model_id M_FMR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YAHQOO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FMR_00001 experiment_temperature 100.0 M_FMR_00001 publication_doi 10.1016/j.tetlet.2004.11.064 M_FMR_00001 r_factor 2.23 M_FMR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FMR_00001 C4 C 0 3.653 16.613 10.626 1 M_FMR_00001 C3 C 0 3.148 15.219 10.468 2 M_FMR_00001 C2 C 0 3.357 14.260 11.365 3 M_FMR_00001 C1 C 0 2.895 12.849 11.198 4 M_FMR_00001 O4A O -1 4.115 16.961 11.734 5 M_FMR_00001 O4B O 0 3.584 17.368 9.602 6 M_FMR_00001 O1A O -1 2.335 12.515 10.133 7 M_FMR_00001 O1B O 0 3.120 12.073 12.177 8 M_FMR_00001 H3 H 0 2.653 15.005 9.686 9 M_FMR_00001 H2 H 0 3.827 14.486 12.159 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FMR_00001 C4 C3 SING 1 M_FMR_00001 C4 O4A SING 2 M_FMR_00001 C4 O4B DOUB 3 M_FMR_00001 C3 C2 DOUB 4 M_FMR_00001 C3 H3 SING 5 M_FMR_00001 C2 C1 SING 6 M_FMR_00001 C2 H2 SING 7 M_FMR_00001 C1 O1A SING 8 M_FMR_00001 C1 O1B DOUB 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FMR_00001 SMILES 'C(=CC(=O)[O-])C(=O)[O-]' M_FMR_00001 SMILES_CANONICAL 'C(=C/C(=O)[O-])\C(=O)[O-]' M_FMR_00001 InChI 'InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+' M_FMR_00001 InChIKey VZCYOOQTPOCHFL-OWOJBTEDSA-L # _pdbx_chem_comp_model_audit.model_id M_FMR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FMS_00001 # _pdbx_chem_comp_model.id M_FMS_00001 _pdbx_chem_comp_model.comp_id FMS # _pdbx_chem_comp_model_reference.model_id M_FMS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUHSEF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FMS_00001 experiment_temperature 295.0 M_FMS_00001 publication_doi None M_FMS_00001 r_factor 3.99 M_FMS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FMS_00001 C C 0 4.757 3.623 1.129 1 M_FMS_00001 F1 F 0 4.757 2.527 0.269 2 M_FMS_00001 F2 F 0 5.840 3.480 1.839 3 M_FMS_00001 F3 F 0 3.675 3.480 1.839 4 M_FMS_00001 S S 0 4.757 5.111 0.178 5 M_FMS_00001 N N 0 4.757 6.216 1.280 6 M_FMS_00001 O1 O 0 3.524 5.117 -0.512 7 M_FMS_00001 O2 O 0 5.991 5.117 -0.512 8 M_FMS_00001 HN1 H 0 4.006 6.408 1.921 9 M_FMS_00001 HN2 H 0 5.509 6.408 1.921 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FMS_00001 C F1 SING 1 M_FMS_00001 C F2 SING 2 M_FMS_00001 C F3 SING 3 M_FMS_00001 C S SING 4 M_FMS_00001 S N SING 5 M_FMS_00001 S O1 DOUB 6 M_FMS_00001 S O2 DOUB 7 M_FMS_00001 N HN1 SING 8 M_FMS_00001 N HN2 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FMS_00001 SMILES 'C(F)(F)(F)S(=O)(=O)N' M_FMS_00001 SMILES_CANONICAL 'C(F)(F)(F)S(=O)(=O)N' M_FMS_00001 InChI 'InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)' M_FMS_00001 InChIKey KAKQVSNHTBLJCH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FMS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FMT_00001 # _pdbx_chem_comp_model.id M_FMT_00001 _pdbx_chem_comp_model.comp_id FMT # _pdbx_chem_comp_model_reference.model_id M_FMT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MUGKAA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FMT_00001 experiment_temperature 100.0 M_FMT_00001 publication_doi 10.1107/S0108768104001739 M_FMT_00001 r_factor 2.23 M_FMT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FMT_00001 C C 0 -0.869 5.232 22.790 1 M_FMT_00001 O1 O 0 -1.131 6.393 23.057 2 M_FMT_00001 O2 O 0 -0.245 4.850 21.726 3 M_FMT_00001 H H 0 -1.162 4.461 23.487 4 M_FMT_00001 HO2 H 0 -0.007 3.828 21.715 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FMT_00001 C O1 DOUB 1 M_FMT_00001 C O2 SING 2 M_FMT_00001 C H SING 3 M_FMT_00001 O2 HO2 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FMT_00001 SMILES 'C(=O)O' M_FMT_00001 SMILES_CANONICAL 'C(=O)O' M_FMT_00001 InChI 'InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)' M_FMT_00001 InChIKey BDAGIHXWWSANSR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FMT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FMX_00001 # _pdbx_chem_comp_model.id M_FMX_00001 _pdbx_chem_comp_model.comp_id FMX # _pdbx_chem_comp_model_reference.model_id M_FMX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XALTIN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FMX_00001 experiment_temperature 173.0 M_FMX_00001 publication_doi None M_FMX_00001 r_factor 3.08 M_FMX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FMX_00001 O6 O 0 2.803 2.027 12.796 1 M_FMX_00001 C6 C 0 2.625 2.258 11.627 2 M_FMX_00001 N2 N 0 2.863 3.454 10.976 3 M_FMX_00001 N1 N 0 3.401 4.583 11.592 4 M_FMX_00001 C21 C 0 2.474 5.581 12.001 5 M_FMX_00001 C22 C 0 2.878 6.914 11.986 6 M_FMX_00001 C23 C 0 2.034 7.891 12.497 7 M_FMX_00001 C24 C 0 0.789 7.557 12.982 8 M_FMX_00001 C25 C 0 0.384 6.229 12.980 9 M_FMX_00001 C26 C 0 1.221 5.245 12.495 10 M_FMX_00001 C3 C 0 2.520 3.398 9.632 11 M_FMX_00001 O4 O 0 2.078 2.159 9.352 12 M_FMX_00001 O3 O 0 2.608 4.280 8.828 13 M_FMX_00001 C5 C 0 2.050 1.328 10.561 14 M_FMX_00001 C7 C 0 0.605 0.996 10.871 15 M_FMX_00001 C8 C 0 2.928 0.104 10.353 16 M_FMX_00001 C9 C 0 3.269 -0.692 11.439 17 M_FMX_00001 C10 C 0 4.054 -1.820 11.282 18 M_FMX_00001 C11 C 0 4.495 -2.173 10.019 19 M_FMX_00001 C12 C 0 4.157 -1.398 8.922 20 M_FMX_00001 C13 C 0 3.375 -0.263 9.090 21 M_FMX_00001 O14 O 0 5.294 -3.269 9.759 22 M_FMX_00001 C15 C 0 5.641 -4.076 10.853 23 M_FMX_00001 C16 C 0 6.858 -3.881 11.461 24 M_FMX_00001 C17 C 0 7.216 -4.694 12.532 25 M_FMX_00001 C18 C 0 6.356 -5.677 12.964 26 M_FMX_00001 C19 C 0 5.148 -5.871 12.331 27 M_FMX_00001 C20 C 0 4.783 -5.069 11.255 28 M_FMX_00001 HN11 H 0 4.099 4.863 11.089 29 M_FMX_00001 H221 H 0 3.726 7.153 11.629 30 M_FMX_00001 H231 H 0 2.320 8.797 12.512 31 M_FMX_00001 H241 H 0 0.208 8.230 13.314 32 M_FMX_00001 H251 H 0 -0.474 6.000 13.318 33 M_FMX_00001 H261 H 0 0.941 4.337 12.499 34 M_FMX_00001 H71 H 0 0.563 0.506 11.691 35 M_FMX_00001 H72 H 0 0.241 0.467 10.174 36 M_FMX_00001 H73 H 0 0.105 1.796 10.963 37 M_FMX_00001 H91 H 0 2.955 -0.456 12.307 38 M_FMX_00001 H101 H 0 4.289 -2.351 12.036 39 M_FMX_00001 H121 H 0 4.460 -1.642 8.056 40 M_FMX_00001 H131 H 0 3.145 0.268 8.336 41 M_FMX_00001 H161 H 0 7.450 -3.201 11.157 42 M_FMX_00001 H171 H 0 8.051 -4.566 12.962 43 M_FMX_00001 H181 H 0 6.598 -6.225 13.703 44 M_FMX_00001 H191 H 0 4.560 -6.556 12.628 45 M_FMX_00001 H201 H 0 3.957 -5.211 10.810 46 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FMX_00001 O6 C6 DOUB 1 M_FMX_00001 C6 N2 SING 2 M_FMX_00001 C6 C5 SING 3 M_FMX_00001 N2 N1 SING 4 M_FMX_00001 N2 C3 SING 5 M_FMX_00001 N1 C21 SING 6 M_FMX_00001 N1 HN11 SING 7 M_FMX_00001 C21 C22 DOUB 8 M_FMX_00001 C21 C26 SING 9 M_FMX_00001 C22 C23 SING 10 M_FMX_00001 C22 H221 SING 11 M_FMX_00001 C23 C24 DOUB 12 M_FMX_00001 C23 H231 SING 13 M_FMX_00001 C24 C25 SING 14 M_FMX_00001 C24 H241 SING 15 M_FMX_00001 C25 C26 DOUB 16 M_FMX_00001 C25 H251 SING 17 M_FMX_00001 C26 H261 SING 18 M_FMX_00001 C3 O4 SING 19 M_FMX_00001 C3 O3 DOUB 20 M_FMX_00001 O4 C5 SING 21 M_FMX_00001 C5 C7 SING 22 M_FMX_00001 C5 C8 SING 23 M_FMX_00001 C7 H71 SING 24 M_FMX_00001 C7 H72 SING 25 M_FMX_00001 C7 H73 SING 26 M_FMX_00001 C8 C9 DOUB 27 M_FMX_00001 C8 C13 SING 28 M_FMX_00001 C9 C10 SING 29 M_FMX_00001 C9 H91 SING 30 M_FMX_00001 C10 C11 DOUB 31 M_FMX_00001 C10 H101 SING 32 M_FMX_00001 C11 C12 SING 33 M_FMX_00001 C11 O14 SING 34 M_FMX_00001 C12 C13 DOUB 35 M_FMX_00001 C12 H121 SING 36 M_FMX_00001 C13 H131 SING 37 M_FMX_00001 O14 C15 SING 38 M_FMX_00001 C15 C16 DOUB 39 M_FMX_00001 C15 C20 SING 40 M_FMX_00001 C16 C17 SING 41 M_FMX_00001 C16 H161 SING 42 M_FMX_00001 C17 C18 DOUB 43 M_FMX_00001 C17 H171 SING 44 M_FMX_00001 C18 C19 SING 45 M_FMX_00001 C18 H181 SING 46 M_FMX_00001 C19 C20 DOUB 47 M_FMX_00001 C19 H191 SING 48 M_FMX_00001 C20 H201 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FMX_00001 SMILES 'CC1(C(=O)N(C(=O)O1)Nc2ccccc2)c3ccc(cc3)Oc4ccccc4' M_FMX_00001 SMILES_CANONICAL 'C[C@@]1(C(=O)N(C(=O)O1)Nc2ccccc2)c3ccc(cc3)Oc4ccccc4' M_FMX_00001 InChI ;InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1 ; M_FMX_00001 InChIKey PCCSBWNGDMYFCW-QFIPXVFZSA-N # _pdbx_chem_comp_model_audit.model_id M_FMX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FNZ_00001 # _pdbx_chem_comp_model.id M_FNZ_00001 _pdbx_chem_comp_model.comp_id FNZ # _pdbx_chem_comp_model_reference.model_id M_FNZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XODDUP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FNZ_00001 experiment_temperature 193.0 M_FNZ_00001 publication_doi None M_FNZ_00001 r_factor 6.22 M_FNZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FNZ_00001 C1 C 0 8.092 2.180 30.675 1 M_FNZ_00001 C2 C 0 9.257 2.423 29.671 2 M_FNZ_00001 C3 C 0 8.815 3.288 28.492 3 M_FNZ_00001 C4 C 0 9.966 3.600 27.557 4 M_FNZ_00001 C5 C 0 10.356 2.695 26.580 5 M_FNZ_00001 C6 C 0 11.393 2.992 25.718 6 M_FNZ_00001 C7 C 0 12.039 4.187 25.841 7 M_FNZ_00001 C8 C 0 11.708 5.100 26.817 8 M_FNZ_00001 C9 C 0 10.659 4.796 27.669 9 M_FNZ_00001 C10 C 0 8.500 1.348 31.863 10 M_FNZ_00001 C11 C 0 9.130 0.130 31.707 11 M_FNZ_00001 C12 C 0 9.444 -0.672 32.801 12 M_FNZ_00001 C13 C 0 9.099 -0.202 34.089 13 M_FNZ_00001 C14 C 0 8.483 1.014 34.274 14 M_FNZ_00001 C15 C 0 8.186 1.786 33.144 15 M_FNZ_00001 C16 C 0 9.430 -1.009 35.233 16 M_FNZ_00001 C17 C 0 5.792 0.202 29.009 17 M_FNZ_00001 C18 C 0 5.633 1.935 30.118 18 M_FNZ_00001 O2 O 0 10.259 3.035 30.426 19 M_FNZ_00001 F7 F 0 13.038 4.496 24.970 20 M_FNZ_00001 N1 N 0 9.708 -1.637 36.140 21 M_FNZ_00001 N2 N 0 6.934 1.603 30.005 22 M_FNZ_00001 N3 N 0 7.042 0.450 29.305 23 M_FNZ_00001 N4 N 0 4.904 1.068 29.466 24 M_FNZ_00001 H1 H 0 7.814 3.075 31.025 25 M_FNZ_00001 H2 H 0 9.590 1.543 29.331 26 M_FNZ_00001 H3C1 H 0 8.433 4.135 28.833 27 M_FNZ_00001 H3C2 H 0 8.105 2.815 27.988 28 M_FNZ_00001 H5 H 0 9.905 1.863 26.504 29 M_FNZ_00001 H6 H 0 11.653 2.372 25.048 30 M_FNZ_00001 H8 H 0 12.186 5.917 26.903 31 M_FNZ_00001 H9 H 0 10.411 5.417 28.346 32 M_FNZ_00001 H11 H 0 9.355 -0.167 30.833 33 M_FNZ_00001 H12 H 0 9.877 -1.510 32.688 34 M_FNZ_00001 H14 H 0 8.262 1.322 35.147 35 M_FNZ_00001 H15 H 0 7.760 2.628 33.258 36 M_FNZ_00001 H17 H 0 5.538 -0.555 28.497 37 M_FNZ_00001 H18 H 0 5.299 2.684 30.596 38 M_FNZ_00001 HA H 0 11.012 2.805 30.132 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FNZ_00001 C1 C2 SING 1 M_FNZ_00001 C1 C10 SING 2 M_FNZ_00001 C1 N2 SING 3 M_FNZ_00001 C1 H1 SING 4 M_FNZ_00001 C2 C3 SING 5 M_FNZ_00001 C2 O2 SING 6 M_FNZ_00001 C2 H2 SING 7 M_FNZ_00001 C3 C4 SING 8 M_FNZ_00001 C3 H3C1 SING 9 M_FNZ_00001 C3 H3C2 SING 10 M_FNZ_00001 C4 C5 DOUB 11 M_FNZ_00001 C4 C9 SING 12 M_FNZ_00001 C5 C6 SING 13 M_FNZ_00001 C5 H5 SING 14 M_FNZ_00001 C6 C7 DOUB 15 M_FNZ_00001 C6 H6 SING 16 M_FNZ_00001 C7 C8 SING 17 M_FNZ_00001 C7 F7 SING 18 M_FNZ_00001 C8 C9 DOUB 19 M_FNZ_00001 C8 H8 SING 20 M_FNZ_00001 C9 H9 SING 21 M_FNZ_00001 C10 C11 DOUB 22 M_FNZ_00001 C10 C15 SING 23 M_FNZ_00001 C11 C12 SING 24 M_FNZ_00001 C11 H11 SING 25 M_FNZ_00001 C12 C13 DOUB 26 M_FNZ_00001 C12 H12 SING 27 M_FNZ_00001 C13 C14 SING 28 M_FNZ_00001 C13 C16 SING 29 M_FNZ_00001 C14 C15 DOUB 30 M_FNZ_00001 C14 H14 SING 31 M_FNZ_00001 C15 H15 SING 32 M_FNZ_00001 C16 N1 TRIP 33 M_FNZ_00001 C17 N3 DOUB 34 M_FNZ_00001 C17 N4 SING 35 M_FNZ_00001 C17 H17 SING 36 M_FNZ_00001 C18 N2 SING 37 M_FNZ_00001 C18 N4 DOUB 38 M_FNZ_00001 C18 H18 SING 39 M_FNZ_00001 O2 HA SING 40 M_FNZ_00001 N2 N3 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FNZ_00001 SMILES 'c1cc(ccc1CC(C(c2ccc(cc2)C#N)n3cncn3)O)F' M_FNZ_00001 SMILES_CANONICAL 'c1cc(ccc1C[C@H]([C@H](c2ccc(cc2)C#N)n3cncn3)O)F' M_FNZ_00001 InChI ;InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1 ; M_FNZ_00001 InChIKey SLJZVZKQYSKYNV-MSOLQXFVSA-N # _pdbx_chem_comp_model_audit.model_id M_FNZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FO5_00001 # _pdbx_chem_comp_model.id M_FO5_00001 _pdbx_chem_comp_model.comp_id FO5 # _pdbx_chem_comp_model_reference.model_id M_FO5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QIJQAD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FO5_00001 experiment_temperature 100.0 M_FO5_00001 publication_doi 10.1107/S0108270113028126 M_FO5_00001 r_factor 3.16 M_FO5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FO5_00001 C C 0 -5.166 7.470 -4.766 1 M_FO5_00001 N N 0 -7.484 5.580 -6.572 2 M_FO5_00001 O O 0 -6.223 8.059 -4.551 3 M_FO5_00001 S S 0 1.155 5.271 2.722 4 M_FO5_00001 C1 C 0 -5.113 6.326 -5.784 5 M_FO5_00001 N1 N 0 -4.010 7.759 -4.147 6 M_FO5_00001 O1 O 0 0.277 7.406 -1.113 7 M_FO5_00001 C2 C 0 -6.456 5.934 -6.211 8 M_FO5_00001 N2 N 0 0.770 6.735 0.033 9 M_FO5_00001 C3 C 0 -3.969 8.787 -3.094 10 M_FO5_00001 N3 N 0 -1.489 6.545 -0.094 11 M_FO5_00001 C4 C 0 -3.213 8.281 -1.870 12 M_FO5_00001 C5 C 0 -1.820 7.780 -2.265 13 M_FO5_00001 C6 C 0 -1.949 6.697 -3.348 14 M_FO5_00001 C7 C 0 -2.691 7.260 -4.545 15 M_FO5_00001 C8 C 0 -1.063 7.237 -1.108 16 M_FO5_00001 C9 C 0 -0.319 6.256 0.582 17 M_FO5_00001 C10 C 0 -0.298 5.492 1.814 18 M_FO5_00001 C11 C 0 -1.373 4.865 2.409 19 M_FO5_00001 C12 C 0 -0.986 4.195 3.606 20 M_FO5_00001 C13 C 0 0.329 4.325 3.891 21 M_FO5_00001 H1 H 0 -4.587 6.612 -6.573 22 M_FO5_00001 H1A H 0 -4.656 5.546 -5.378 23 M_FO5_00001 H3 H 0 -3.525 9.600 -3.443 24 M_FO5_00001 H3A H 0 -4.893 9.030 -2.834 25 M_FO5_00001 H4 H 0 -3.723 7.544 -1.447 26 M_FO5_00001 H4A H 0 -3.127 9.013 -1.209 27 M_FO5_00001 H5 H 0 -1.305 8.548 -2.646 28 M_FO5_00001 H6 H 0 -2.441 5.918 -2.985 29 M_FO5_00001 H6A H 0 -1.049 6.393 -3.625 30 M_FO5_00001 H7 H 0 -2.165 7.998 -4.944 31 M_FO5_00001 H7A H 0 -2.797 6.553 -5.231 32 M_FO5_00001 H11 H 0 -2.258 4.877 2.065 33 M_FO5_00001 H12 H 0 -1.593 3.706 4.149 34 M_FO5_00001 H13 H 0 0.748 3.936 4.650 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FO5_00001 C O DOUB 1 M_FO5_00001 C C1 SING 2 M_FO5_00001 C N1 SING 3 M_FO5_00001 N C2 TRIP 4 M_FO5_00001 S C10 SING 5 M_FO5_00001 S C13 SING 6 M_FO5_00001 C1 C2 SING 7 M_FO5_00001 N1 C3 SING 8 M_FO5_00001 N1 C7 SING 9 M_FO5_00001 O1 N2 SING 10 M_FO5_00001 O1 C8 SING 11 M_FO5_00001 N2 C9 DOUB 12 M_FO5_00001 C3 C4 SING 13 M_FO5_00001 N3 C8 DOUB 14 M_FO5_00001 N3 C9 SING 15 M_FO5_00001 C4 C5 SING 16 M_FO5_00001 C5 C6 SING 17 M_FO5_00001 C5 C8 SING 18 M_FO5_00001 C6 C7 SING 19 M_FO5_00001 C9 C10 SING 20 M_FO5_00001 C10 C11 DOUB 21 M_FO5_00001 C11 C12 SING 22 M_FO5_00001 C12 C13 DOUB 23 M_FO5_00001 C1 H1 SING 24 M_FO5_00001 C1 H1A SING 25 M_FO5_00001 C3 H3 SING 26 M_FO5_00001 C3 H3A SING 27 M_FO5_00001 C4 H4 SING 28 M_FO5_00001 C4 H4A SING 29 M_FO5_00001 C5 H5 SING 30 M_FO5_00001 C6 H6 SING 31 M_FO5_00001 C6 H6A SING 32 M_FO5_00001 C7 H7 SING 33 M_FO5_00001 C7 H7A SING 34 M_FO5_00001 C11 H11 SING 35 M_FO5_00001 C12 H12 SING 36 M_FO5_00001 C13 H13 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FO5_00001 SMILES 'c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CC#N' M_FO5_00001 SMILES_CANONICAL 'c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CC#N' M_FO5_00001 InChI ;InChI=1S/C14H14N4O2S/c15-6-3-12(19)18-7-4-10(5-8-18)14-16-13(17-20-14)11-2-1-9-21-11/h1-2,9-10H,3-5,7-8H2 ; M_FO5_00001 InChIKey SSTGJZVDCOEUFG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FO5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FOA_00001 # _pdbx_chem_comp_model.id M_FOA_00001 _pdbx_chem_comp_model.comp_id FOA # _pdbx_chem_comp_model_reference.model_id M_FOA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FRANAC03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FOA_00001 experiment_temperature 100.0 M_FOA_00001 publication_doi 10.1016/j.vibspec.2008.07.001 M_FOA_00001 r_factor 3.41 M_FOA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FOA_00001 C1 C 0 3.057 8.382 8.433 1 M_FOA_00001 C2 C 0 2.546 7.391 7.447 2 M_FOA_00001 C3 C 0 1.974 6.150 7.639 3 M_FOA_00001 C4 C 0 1.775 5.618 6.332 4 M_FOA_00001 C5 C 0 2.202 6.565 5.485 5 M_FOA_00001 O6 O 0 2.890 8.146 9.632 6 M_FOA_00001 O7 O 0 3.657 9.391 7.911 7 M_FOA_00001 O8 O 0 2.708 7.663 6.121 8 M_FOA_00001 H3 H 0 1.758 5.738 8.468 9 M_FOA_00001 H4 H 0 1.414 4.768 6.107 10 M_FOA_00001 H5 H 0 2.157 6.481 4.539 11 M_FOA_00001 HO7 H 0 3.958 9.929 8.575 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FOA_00001 C1 C2 SING 1 M_FOA_00001 C1 O6 DOUB 2 M_FOA_00001 C1 O7 SING 3 M_FOA_00001 C2 C3 DOUB 4 M_FOA_00001 C2 O8 SING 5 M_FOA_00001 C3 C4 SING 6 M_FOA_00001 C3 H3 SING 7 M_FOA_00001 C4 C5 DOUB 8 M_FOA_00001 C4 H4 SING 9 M_FOA_00001 C5 O8 SING 10 M_FOA_00001 C5 H5 SING 11 M_FOA_00001 O7 HO7 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FOA_00001 SMILES 'c1cc(oc1)C(=O)O' M_FOA_00001 SMILES_CANONICAL 'c1cc(oc1)C(=O)O' M_FOA_00001 InChI 'InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)' M_FOA_00001 InChIKey SMNDYUVBFMFKNZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FOA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FOC_00001 # _pdbx_chem_comp_model.id M_FOC_00001 _pdbx_chem_comp_model.comp_id FOC # _pdbx_chem_comp_model_reference.model_id M_FOC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KOFFUH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FOC_00001 experiment_temperature 150.0 M_FOC_00001 publication_doi 10.1107/S1600536808020345 M_FOC_00001 r_factor 3.98 M_FOC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FOC_00001 C1 C 0 2.469 0.768 15.614 1 M_FOC_00001 O1 O 0 3.297 0.574 16.774 2 M_FOC_00001 C2 C 0 3.299 1.029 14.364 3 M_FOC_00001 O2 O 0 4.189 -0.069 14.128 4 M_FOC_00001 C3 C 0 2.412 1.285 13.144 5 M_FOC_00001 O3 O 0 1.678 0.110 12.820 6 M_FOC_00001 C4 C 0 3.220 1.655 11.899 7 M_FOC_00001 O4 O 0 3.962 2.834 12.229 8 M_FOC_00001 C5 C 0 2.350 1.922 10.675 9 M_FOC_00001 O5 O 0 1.452 3.017 10.909 10 M_FOC_00001 C6 C 0 3.190 2.183 9.427 11 M_FOC_00001 H11 H 0 1.840 1.517 15.743 12 M_FOC_00001 H12 H 0 1.964 -0.060 15.458 13 M_FOC_00001 HO1 H 0 3.562 1.373 16.801 14 M_FOC_00001 H2 H 0 3.872 1.811 14.578 15 M_FOC_00001 HO2 H 0 3.887 -0.633 13.598 16 M_FOC_00001 H3 H 0 1.792 2.002 13.359 17 M_FOC_00001 HO3 H 0 0.930 0.194 13.215 18 M_FOC_00001 H4 H 0 3.819 0.915 11.721 19 M_FOC_00001 HO4 H 0 4.620 2.655 11.752 20 M_FOC_00001 H5 H 0 1.785 1.126 10.514 21 M_FOC_00001 HO5 H 0 1.913 3.447 11.415 22 M_FOC_00001 H61 H 0 3.642 3.039 9.540 23 M_FOC_00001 H62 H 0 3.850 1.488 9.332 24 M_FOC_00001 H63 H 0 2.610 2.202 8.639 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FOC_00001 C1 O1 SING 1 M_FOC_00001 C1 C2 SING 2 M_FOC_00001 C1 H11 SING 3 M_FOC_00001 C1 H12 SING 4 M_FOC_00001 O1 HO1 SING 5 M_FOC_00001 C2 O2 SING 6 M_FOC_00001 C2 C3 SING 7 M_FOC_00001 C2 H2 SING 8 M_FOC_00001 O2 HO2 SING 9 M_FOC_00001 C3 O3 SING 10 M_FOC_00001 C3 C4 SING 11 M_FOC_00001 C3 H3 SING 12 M_FOC_00001 O3 HO3 SING 13 M_FOC_00001 C4 O4 SING 14 M_FOC_00001 C4 C5 SING 15 M_FOC_00001 C4 H4 SING 16 M_FOC_00001 O4 HO4 SING 17 M_FOC_00001 C5 O5 SING 18 M_FOC_00001 C5 C6 SING 19 M_FOC_00001 C5 H5 SING 20 M_FOC_00001 O5 HO5 SING 21 M_FOC_00001 C6 H61 SING 22 M_FOC_00001 C6 H62 SING 23 M_FOC_00001 C6 H63 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FOC_00001 SMILES 'CC(C(C(C(CO)O)O)O)O' M_FOC_00001 SMILES_CANONICAL 'C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O' M_FOC_00001 InChI 'InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1' M_FOC_00001 InChIKey SKCKOFZKJLZSFA-KCDKBNATSA-N # _pdbx_chem_comp_model_audit.model_id M_FOC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FOK_00001 # _pdbx_chem_comp_model.id M_FOK_00001 _pdbx_chem_comp_model.comp_id FOK # _pdbx_chem_comp_model_reference.model_id M_FOK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FRSKLN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FOK_00001 experiment_temperature 295.0 M_FOK_00001 publication_doi None M_FOK_00001 r_factor 7.6 M_FOK_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FOK_00001 C1 C 0 22.255 6.418 3.015 1 M_FOK_00001 O2 O 0 21.656 6.043 1.748 2 M_FOK_00001 C2 C 0 23.636 6.951 2.683 3 M_FOK_00001 C3 C 0 23.666 8.220 1.818 4 M_FOK_00001 C4 C 0 22.881 9.405 2.617 5 M_FOK_00001 C5 C 0 21.484 8.838 2.919 6 M_FOK_00001 C6 C 0 20.545 9.891 3.407 7 M_FOK_00001 O3 O 0 20.996 10.458 4.643 8 M_FOK_00001 C7 C 0 19.126 9.382 3.500 9 M_FOK_00001 O4 O 0 18.261 10.367 4.161 10 M_FOK_00001 C8 C 0 18.935 8.105 4.352 11 M_FOK_00001 O1 O 0 17.593 7.713 4.103 12 M_FOK_00001 C9 C 0 19.895 7.080 3.739 13 M_FOK_00001 O6 O 0 19.407 6.963 2.360 14 M_FOK_00001 C10 C 0 21.415 7.510 3.720 15 M_FOK_00001 C11 C 0 19.510 5.718 4.299 16 M_FOK_00001 O7 O 0 20.338 5.010 4.873 17 M_FOK_00001 C12 C 0 18.109 5.281 4.068 18 M_FOK_00001 C13 C 0 17.130 6.387 4.474 19 M_FOK_00001 C14 C 0 15.951 6.222 3.549 20 M_FOK_00001 C15 C 0 15.425 6.825 2.717 21 M_FOK_00001 C16 C 0 16.664 6.275 5.926 22 M_FOK_00001 C17 C 0 19.136 8.368 5.870 23 M_FOK_00001 C18 C 0 23.769 9.920 3.806 24 M_FOK_00001 C19 C 0 22.767 10.549 1.515 25 M_FOK_00001 C20 C 0 21.982 7.582 5.145 26 M_FOK_00001 C21 C 0 17.792 11.387 3.389 27 M_FOK_00001 O5 O 0 18.140 11.540 2.242 28 M_FOK_00001 C22 C 0 16.802 12.281 4.214 29 M_FOK_00001 H1 H 0 22.267 5.557 3.802 30 M_FOK_00001 HO2 H 0 21.559 5.297 0.865 31 M_FOK_00001 H21 H 0 23.948 6.597 2.224 32 M_FOK_00001 H22 H 0 24.109 7.101 3.629 33 M_FOK_00001 H31 H 0 23.097 8.125 0.979 34 M_FOK_00001 H32 H 0 24.713 8.540 1.707 35 M_FOK_00001 H5 H 0 21.235 8.677 2.117 36 M_FOK_00001 H6 H 0 20.790 10.854 2.650 37 M_FOK_00001 HO3 H 0 20.891 11.179 5.007 38 M_FOK_00001 H7 H 0 18.745 9.002 2.517 39 M_FOK_00001 HO6 H 0 19.757 6.305 1.605 40 M_FOK_00001 H121 H 0 17.973 5.050 3.001 41 M_FOK_00001 H122 H 0 17.907 4.380 4.667 42 M_FOK_00001 H14 H 0 15.462 5.272 3.709 43 M_FOK_00001 H151 H 0 14.561 6.414 2.216 44 M_FOK_00001 H152 H 0 15.797 7.800 2.438 45 M_FOK_00001 H161 H 0 15.830 6.971 6.098 46 M_FOK_00001 H162 H 0 17.497 6.528 6.598 47 M_FOK_00001 H163 H 0 16.331 5.246 6.126 48 M_FOK_00001 H171 H 0 18.915 7.450 6.434 49 M_FOK_00001 H172 H 0 18.457 9.170 6.196 50 M_FOK_00001 H173 H 0 20.177 8.671 6.056 51 M_FOK_00001 H181 H 0 23.237 10.719 4.343 52 M_FOK_00001 H182 H 0 23.976 9.089 4.496 53 M_FOK_00001 H183 H 0 24.718 10.313 3.411 54 M_FOK_00001 H191 H 0 22.202 10.171 0.651 55 M_FOK_00001 H192 H 0 23.775 10.848 1.192 56 M_FOK_00001 H193 H 0 22.246 11.419 1.942 57 M_FOK_00001 H201 H 0 21.900 6.594 5.622 58 M_FOK_00001 H202 H 0 21.413 8.320 5.729 59 M_FOK_00001 H203 H 0 23.039 7.883 5.104 60 M_FOK_00001 H221 H 0 17.322 12.687 5.095 61 M_FOK_00001 H222 H 0 15.945 11.673 4.542 62 M_FOK_00001 H223 H 0 16.444 13.110 3.586 63 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FOK_00001 C1 O2 SING 1 M_FOK_00001 C1 C2 SING 2 M_FOK_00001 C1 C10 SING 3 M_FOK_00001 C1 H1 SING 4 M_FOK_00001 O2 HO2 SING 5 M_FOK_00001 C2 C3 SING 6 M_FOK_00001 C2 H21 SING 7 M_FOK_00001 C2 H22 SING 8 M_FOK_00001 C3 C4 SING 9 M_FOK_00001 C3 H31 SING 10 M_FOK_00001 C3 H32 SING 11 M_FOK_00001 C4 C5 SING 12 M_FOK_00001 C4 C18 SING 13 M_FOK_00001 C4 C19 SING 14 M_FOK_00001 C5 C6 SING 15 M_FOK_00001 C5 C10 SING 16 M_FOK_00001 C5 H5 SING 17 M_FOK_00001 C6 O3 SING 18 M_FOK_00001 C6 C7 SING 19 M_FOK_00001 C6 H6 SING 20 M_FOK_00001 O3 HO3 SING 21 M_FOK_00001 C7 O4 SING 22 M_FOK_00001 C7 C8 SING 23 M_FOK_00001 C7 H7 SING 24 M_FOK_00001 O4 C21 SING 25 M_FOK_00001 C8 O1 SING 26 M_FOK_00001 C8 C9 SING 27 M_FOK_00001 C8 C17 SING 28 M_FOK_00001 O1 C13 SING 29 M_FOK_00001 C9 O6 SING 30 M_FOK_00001 C9 C10 SING 31 M_FOK_00001 C9 C11 SING 32 M_FOK_00001 O6 HO6 SING 33 M_FOK_00001 C10 C20 SING 34 M_FOK_00001 C11 O7 DOUB 35 M_FOK_00001 C11 C12 SING 36 M_FOK_00001 C12 C13 SING 37 M_FOK_00001 C12 H121 SING 38 M_FOK_00001 C12 H122 SING 39 M_FOK_00001 C13 C14 SING 40 M_FOK_00001 C13 C16 SING 41 M_FOK_00001 C14 C15 DOUB 42 M_FOK_00001 C14 H14 SING 43 M_FOK_00001 C15 H151 SING 44 M_FOK_00001 C15 H152 SING 45 M_FOK_00001 C16 H161 SING 46 M_FOK_00001 C16 H162 SING 47 M_FOK_00001 C16 H163 SING 48 M_FOK_00001 C17 H171 SING 49 M_FOK_00001 C17 H172 SING 50 M_FOK_00001 C17 H173 SING 51 M_FOK_00001 C18 H181 SING 52 M_FOK_00001 C18 H182 SING 53 M_FOK_00001 C18 H183 SING 54 M_FOK_00001 C19 H191 SING 55 M_FOK_00001 C19 H192 SING 56 M_FOK_00001 C19 H193 SING 57 M_FOK_00001 C20 H201 SING 58 M_FOK_00001 C20 H202 SING 59 M_FOK_00001 C20 H203 SING 60 M_FOK_00001 C21 O5 DOUB 61 M_FOK_00001 C21 C22 SING 62 M_FOK_00001 C22 H221 SING 63 M_FOK_00001 C22 H222 SING 64 M_FOK_00001 C22 H223 SING 65 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FOK_00001 SMILES 'CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O' M_FOK_00001 SMILES_CANONICAL ;CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O ; M_FOK_00001 InChI ;InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 ; M_FOK_00001 InChIKey OHCQJHSOBUTRHG-KGGHGJDLSA-N # _pdbx_chem_comp_model_audit.model_id M_FOK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FOP_00001 # _pdbx_chem_comp_model.id M_FOP_00001 _pdbx_chem_comp_model.comp_id FOP # _pdbx_chem_comp_model_reference.model_id M_FOP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RICBIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FOP_00001 experiment_temperature 200.0 M_FOP_00001 publication_doi 10.1107/S1600536807019198 M_FOP_00001 r_factor 3.27 M_FOP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FOP_00001 N4 N 1 -5.348 4.858 10.583 1 M_FOP_00001 C5 C 0 -6.794 5.133 10.473 2 M_FOP_00001 C6 C 0 -7.082 6.109 9.376 3 M_FOP_00001 C7 C 0 -8.591 6.300 9.196 4 M_FOP_00001 O7 O 0 -6.436 7.361 9.642 5 M_FOP_00001 H41 H 0 -4.848 5.572 10.356 6 M_FOP_00001 H42 H 0 -5.181 4.637 11.456 7 M_FOP_00001 H43 H 0 -5.089 4.202 10.015 8 M_FOP_00001 H51 H 0 -7.124 5.497 11.332 9 M_FOP_00001 H52 H 0 -7.275 4.286 10.295 10 M_FOP_00001 H6 H 0 -6.709 5.740 8.524 11 M_FOP_00001 H71 H 0 -8.991 6.574 10.047 12 M_FOP_00001 H72 H 0 -8.754 6.992 8.520 13 M_FOP_00001 H73 H 0 -8.996 5.456 8.901 14 M_FOP_00001 HO7 H 0 -6.716 7.671 10.370 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FOP_00001 N4 C5 SING 1 M_FOP_00001 N4 H41 SING 2 M_FOP_00001 N4 H42 SING 3 M_FOP_00001 N4 H43 SING 4 M_FOP_00001 C5 C6 SING 5 M_FOP_00001 C5 H51 SING 6 M_FOP_00001 C5 H52 SING 7 M_FOP_00001 C6 C7 SING 8 M_FOP_00001 C6 O7 SING 9 M_FOP_00001 C6 H6 SING 10 M_FOP_00001 C7 H71 SING 11 M_FOP_00001 C7 H72 SING 12 M_FOP_00001 C7 H73 SING 13 M_FOP_00001 O7 HO7 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FOP_00001 SMILES 'CC(C[NH3+])O' M_FOP_00001 SMILES_CANONICAL 'C[C@H](C[NH3+])O' M_FOP_00001 InChI 'InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1' M_FOP_00001 InChIKey HXKKHQJGJAFBHI-GSVOUGTGSA-O # _pdbx_chem_comp_model_audit.model_id M_FOP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FOR_00001 # _pdbx_chem_comp_model.id M_FOR_00001 _pdbx_chem_comp_model.comp_id FOR # _pdbx_chem_comp_model_reference.model_id M_FOR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KEMZIL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FOR_00001 experiment_temperature 148.0 M_FOR_00001 publication_doi 10.1039/c0cp02236e M_FOR_00001 r_factor 2.52 M_FOR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FOR_00001 C C 0 2.159 0.117 2.842 1 M_FOR_00001 O O 0 2.132 0.384 1.678 2 M_FOR_00001 H1 H 0 1.484 0.566 3.526 3 M_FOR_00001 H2 H 0 2.843 -0.505 3.235 4 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FOR_00001 C O DOUB 1 M_FOR_00001 C H1 SING 2 M_FOR_00001 C H2 SING 3 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FOR_00001 SMILES C=O M_FOR_00001 SMILES_CANONICAL C=O M_FOR_00001 InChI InChI=1S/CH2O/c1-2/h1H2 M_FOR_00001 InChIKey WSFSSNUMVMOOMR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FOR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FP2_00001 # _pdbx_chem_comp_model.id M_FP2_00001 _pdbx_chem_comp_model.comp_id FP2 # _pdbx_chem_comp_model_reference.model_id M_FP2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VESXUO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FP2_00001 experiment_temperature 110.0 M_FP2_00001 publication_doi 10.1002/chem.201201906 M_FP2_00001 r_factor 4.22 M_FP2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FP2_00001 C1 C 0 16.235 -3.056 8.559 1 M_FP2_00001 C2 C 0 17.308 -3.842 8.148 2 M_FP2_00001 C3 C 0 18.039 -4.621 9.007 3 M_FP2_00001 C4 C 0 17.702 -4.648 10.354 4 M_FP2_00001 C5 C 0 16.625 -3.898 10.795 5 M_FP2_00001 C6 C 0 15.898 -3.115 9.914 6 M_FP2_00001 F F 0 17.643 -3.813 6.832 7 M_FP2_00001 O O 0 15.603 -2.292 7.648 8 M_FP2_00001 H3 H 0 18.769 -5.137 8.685 9 M_FP2_00001 H4 H 0 18.204 -5.174 10.965 10 M_FP2_00001 H5 H 0 16.383 -3.920 11.714 11 M_FP2_00001 H6 H 0 15.159 -2.611 10.236 12 M_FP2_00001 HO H 0 14.913 -1.791 8.054 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FP2_00001 C1 C2 DOUB 1 M_FP2_00001 C1 C6 SING 2 M_FP2_00001 C1 O SING 3 M_FP2_00001 C2 C3 SING 4 M_FP2_00001 C2 F SING 5 M_FP2_00001 C3 C4 DOUB 6 M_FP2_00001 C4 C5 SING 7 M_FP2_00001 C5 C6 DOUB 8 M_FP2_00001 C3 H3 SING 9 M_FP2_00001 C4 H4 SING 10 M_FP2_00001 C5 H5 SING 11 M_FP2_00001 C6 H6 SING 12 M_FP2_00001 O HO SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FP2_00001 SMILES 'c1ccc(c(c1)O)F' M_FP2_00001 SMILES_CANONICAL 'c1ccc(c(c1)O)F' M_FP2_00001 InChI 'InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H' M_FP2_00001 InChIKey HFHFGHLXUCOHLN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FP2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FPI_00001 # _pdbx_chem_comp_model.id M_FPI_00001 _pdbx_chem_comp_model.comp_id FPI # _pdbx_chem_comp_model_reference.model_id M_FPI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BABYOT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FPI_00001 experiment_temperature 150.0 M_FPI_00001 publication_doi 10.1039/b009540k M_FPI_00001 r_factor 4.5 M_FPI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FPI_00001 N N 0 5.307 3.288 6.584 1 M_FPI_00001 C2 C 0 6.114 2.864 7.732 2 M_FPI_00001 C3 C 0 5.506 1.651 8.393 3 M_FPI_00001 C4 C 0 5.265 0.544 7.375 4 M_FPI_00001 C5 C 0 4.452 1.032 6.196 5 M_FPI_00001 C6 C 0 5.070 2.264 5.565 6 M_FPI_00001 C7 C 0 4.872 4.533 6.460 7 M_FPI_00001 O O 0 4.232 5.001 5.512 8 M_FPI_00001 H21 H 0 7.008 2.637 7.355 9 M_FPI_00001 H22 H 0 6.208 3.628 8.284 10 M_FPI_00001 H31 H 0 6.091 1.411 9.001 11 M_FPI_00001 H32 H 0 4.725 1.894 8.802 12 M_FPI_00001 H41 H 0 4.850 -0.222 7.780 13 M_FPI_00001 H42 H 0 6.155 0.243 7.036 14 M_FPI_00001 H51 H 0 3.558 1.286 6.479 15 M_FPI_00001 H52 H 0 4.344 0.359 5.523 16 M_FPI_00001 H61 H 0 5.921 2.039 5.177 17 M_FPI_00001 H62 H 0 4.531 2.629 4.885 18 M_FPI_00001 H7 H 0 5.146 5.148 7.222 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FPI_00001 N C2 SING 1 M_FPI_00001 N C6 SING 2 M_FPI_00001 N C7 SING 3 M_FPI_00001 C2 C3 SING 4 M_FPI_00001 C2 H21 SING 5 M_FPI_00001 C2 H22 SING 6 M_FPI_00001 C3 C4 SING 7 M_FPI_00001 C3 H31 SING 8 M_FPI_00001 C3 H32 SING 9 M_FPI_00001 C4 C5 SING 10 M_FPI_00001 C4 H41 SING 11 M_FPI_00001 C4 H42 SING 12 M_FPI_00001 C5 C6 SING 13 M_FPI_00001 C5 H51 SING 14 M_FPI_00001 C5 H52 SING 15 M_FPI_00001 C6 H61 SING 16 M_FPI_00001 C6 H62 SING 17 M_FPI_00001 C7 O DOUB 18 M_FPI_00001 C7 H7 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FPI_00001 SMILES 'C1CCN(CC1)C=O' M_FPI_00001 SMILES_CANONICAL 'C1CCN(CC1)C=O' M_FPI_00001 InChI InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2 M_FPI_00001 InChIKey FEWLNYSYJNLUOO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FPI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FPN_00001 # _pdbx_chem_comp_model.id M_FPN_00001 _pdbx_chem_comp_model.comp_id FPN # _pdbx_chem_comp_model_reference.model_id M_FPN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RIRDAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FPN_00001 experiment_temperature 295.0 M_FPN_00001 publication_doi None M_FPN_00001 r_factor 2.94 M_FPN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FPN_00001 C1 C 0 9.844 15.049 1.633 1 M_FPN_00001 C2 C 0 9.219 15.074 2.842 2 M_FPN_00001 C3 C 0 8.300 16.051 3.148 3 M_FPN_00001 C4 C 0 8.017 16.993 2.216 4 M_FPN_00001 C5 C 0 8.630 17.022 1.019 5 M_FPN_00001 C6 C 0 9.539 16.046 0.719 6 M_FPN_00001 O1 O 0 10.729 14.091 1.270 7 M_FPN_00001 F1 F 0 7.082 17.948 2.517 8 M_FPN_00001 H2 H 0 9.485 14.407 3.482 9 M_FPN_00001 H3 H 0 7.891 16.053 3.897 10 M_FPN_00001 H5 H 0 8.424 17.786 0.371 11 M_FPN_00001 H6 H 0 10.061 15.995 -0.063 12 M_FPN_00001 HO1 H 0 10.968 13.578 2.000 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FPN_00001 C1 C2 DOUB 1 M_FPN_00001 C1 C6 SING 2 M_FPN_00001 C1 O1 SING 3 M_FPN_00001 C2 C3 SING 4 M_FPN_00001 C2 H2 SING 5 M_FPN_00001 C3 C4 DOUB 6 M_FPN_00001 C3 H3 SING 7 M_FPN_00001 C4 C5 SING 8 M_FPN_00001 C4 F1 SING 9 M_FPN_00001 C5 C6 DOUB 10 M_FPN_00001 C5 H5 SING 11 M_FPN_00001 C6 H6 SING 12 M_FPN_00001 O1 HO1 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FPN_00001 SMILES 'c1cc(ccc1O)F' M_FPN_00001 SMILES_CANONICAL 'c1cc(ccc1O)F' M_FPN_00001 InChI 'InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H' M_FPN_00001 InChIKey RHMPLDJJXGPMEX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FPN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FPO_00001 # _pdbx_chem_comp_model.id M_FPO_00001 _pdbx_chem_comp_model.comp_id FPO # _pdbx_chem_comp_model_reference.model_id M_FPO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEHFUY01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FPO_00001 experiment_temperature 150.0 M_FPO_00001 publication_doi 10.1107/S1600536806025396 M_FPO_00001 r_factor 2.46 M_FPO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FPO_00001 P P 0 1.135 4.983 10.129 1 M_FPO_00001 O1 O 0 0.000 4.965 9.126 2 M_FPO_00001 O2 O -1 1.245 6.299 10.880 3 M_FPO_00001 O3 O -1 2.444 4.461 9.585 4 M_FPO_00001 F F 0 0.702 3.924 11.239 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FPO_00001 P O1 DOUB 1 M_FPO_00001 P O2 SING 2 M_FPO_00001 P O3 SING 3 M_FPO_00001 P F SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FPO_00001 SMILES '[O-]P(=O)([O-])F' M_FPO_00001 SMILES_CANONICAL '[O-]P(=O)([O-])F' M_FPO_00001 InChI 'InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2' M_FPO_00001 InChIKey DWYMPOCYEZONEA-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_FPO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FRD_00001 # _pdbx_chem_comp_model.id M_FRD_00001 _pdbx_chem_comp_model.comp_id FRD # _pdbx_chem_comp_model_reference.model_id M_FRD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FANJAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FRD_00001 experiment_temperature 123.0 M_FRD_00001 publication_doi 10.1021/ol048921s M_FRD_00001 r_factor 7.37 M_FRD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FRD_00001 N N 0 -6.952 3.994 11.132 1 M_FRD_00001 CA C 0 -8.379 4.089 11.509 2 M_FRD_00001 C C 0 -8.781 3.375 12.616 3 M_FRD_00001 CB C 0 -9.342 3.868 10.327 4 M_FRD_00001 CG C 0 -9.173 4.805 9.195 5 M_FRD_00001 CD1 C 0 -8.383 4.518 8.111 6 M_FRD_00001 CD2 C 0 -9.821 6.129 9.147 7 M_FRD_00001 CE1 C 0 -8.227 5.418 7.077 8 M_FRD_00001 CE2 C 0 -9.612 6.981 8.068 9 M_FRD_00001 CZ C 0 -8.842 6.612 7.087 10 M_FRD_00001 H H 0 -6.716 4.687 10.485 11 M_FRD_00001 H2 H 0 -6.804 3.250 10.708 12 M_FRD_00001 HA H 0 -8.509 5.047 11.766 13 M_FRD_00001 HC1 H 0 -8.190 3.582 13.370 14 M_FRD_00001 HC2 H 0 -8.735 2.416 12.419 15 M_FRD_00001 HC3 H 0 -9.702 3.618 12.847 16 M_FRD_00001 HB2 H 0 -9.220 2.945 9.992 17 M_FRD_00001 HB3 H 0 -10.271 3.944 10.660 18 M_FRD_00001 HD1 H 0 -7.933 3.682 8.073 19 M_FRD_00001 HD2 H 0 -10.387 6.403 9.858 20 M_FRD_00001 HE1 H 0 -7.673 5.188 6.340 21 M_FRD_00001 HE2 H 0 -10.031 7.833 8.047 22 M_FRD_00001 HZ H 0 -8.710 7.204 6.357 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FRD_00001 N CA SING 1 M_FRD_00001 N H SING 2 M_FRD_00001 N H2 SING 3 M_FRD_00001 CA C SING 4 M_FRD_00001 CA CB SING 5 M_FRD_00001 CA HA SING 6 M_FRD_00001 C HC1 SING 7 M_FRD_00001 C HC2 SING 8 M_FRD_00001 C HC3 SING 9 M_FRD_00001 CB CG SING 10 M_FRD_00001 CB HB2 SING 11 M_FRD_00001 CB HB3 SING 12 M_FRD_00001 CG CD1 DOUB 13 M_FRD_00001 CG CD2 SING 14 M_FRD_00001 CD1 CE1 SING 15 M_FRD_00001 CD1 HD1 SING 16 M_FRD_00001 CD2 CE2 DOUB 17 M_FRD_00001 CD2 HD2 SING 18 M_FRD_00001 CE1 CZ DOUB 19 M_FRD_00001 CE1 HE1 SING 20 M_FRD_00001 CE2 CZ SING 21 M_FRD_00001 CE2 HE2 SING 22 M_FRD_00001 CZ HZ SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FRD_00001 SMILES 'CC(Cc1ccccc1)N' M_FRD_00001 SMILES_CANONICAL 'C[C@H](Cc1ccccc1)N' M_FRD_00001 InChI 'InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1' M_FRD_00001 InChIKey KWTSXDURSIMDCE-MRVPVSSYSA-N # _pdbx_chem_comp_model_audit.model_id M_FRD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FSE_00001 # _pdbx_chem_comp_model.id M_FSE_00001 _pdbx_chem_comp_model.comp_id FSE # _pdbx_chem_comp_model_reference.model_id M_FSE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZIKNOY01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FSE_00001 experiment_temperature 100.0 M_FSE_00001 publication_doi 10.1039/C3CE41285G M_FSE_00001 r_factor 4.61 M_FSE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FSE_00001 C6 C 0 -0.907 -4.803 3.238 1 M_FSE_00001 C5 C 0 0.108 -4.185 3.918 2 M_FSE_00001 C10 C 0 0.301 -2.792 3.826 3 M_FSE_00001 C9 C 0 -0.594 -2.062 3.040 4 M_FSE_00001 C8 C 0 -1.636 -2.663 2.349 5 M_FSE_00001 C7 C 0 -1.789 -4.039 2.430 6 M_FSE_00001 C4 C 0 1.374 -2.107 4.493 7 M_FSE_00001 C3 C 0 1.466 -0.684 4.269 8 M_FSE_00001 C2 C 0 0.557 -0.023 3.485 9 M_FSE_00001 "C1'" C 0 0.558 1.388 3.087 10 M_FSE_00001 "C6'" C 0 1.323 2.361 3.749 11 M_FSE_00001 "C5'" C 0 1.373 3.661 3.254 12 M_FSE_00001 "C4'" C 0 0.673 4.011 2.111 13 M_FSE_00001 "C3'" C 0 -0.140 3.062 1.476 14 M_FSE_00001 "C2'" C 0 -0.190 1.763 1.956 15 M_FSE_00001 O1 O 0 -0.484 -0.707 2.915 16 M_FSE_00001 O4 O 0 2.228 -2.691 5.206 17 M_FSE_00001 "O3'" O 0 -0.835 3.481 0.379 18 M_FSE_00001 "O4'" O 0 0.787 5.273 1.606 19 M_FSE_00001 O3 O 0 2.512 -0.028 4.847 20 M_FSE_00001 O7 O 0 -2.785 -4.604 1.733 21 M_FSE_00001 H6 H 0 -1.021 -5.743 3.307 22 M_FSE_00001 H5 H 0 0.691 -4.704 4.460 23 M_FSE_00001 H8 H 0 -2.234 -2.140 1.828 24 M_FSE_00001 "H6'" H 0 1.807 2.133 4.534 25 M_FSE_00001 "H5'" H 0 1.893 4.316 3.705 26 M_FSE_00001 "H2'" H 0 -0.734 1.119 1.518 27 M_FSE_00001 "H3'" H 0 -1.286 2.842 0.072 28 M_FSE_00001 "H4'" H 0 0.261 5.364 0.958 29 M_FSE_00001 HO3 H 0 3.148 -0.563 4.964 30 M_FSE_00001 HO7 H 0 -2.724 -5.440 1.787 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FSE_00001 C6 C5 DOUB 1 M_FSE_00001 C6 C7 SING 2 M_FSE_00001 C6 H6 SING 3 M_FSE_00001 C5 C10 SING 4 M_FSE_00001 C5 H5 SING 5 M_FSE_00001 C10 C9 DOUB 6 M_FSE_00001 C10 C4 SING 7 M_FSE_00001 C9 C8 SING 8 M_FSE_00001 C9 O1 SING 9 M_FSE_00001 C8 C7 DOUB 10 M_FSE_00001 C8 H8 SING 11 M_FSE_00001 C7 O7 SING 12 M_FSE_00001 C4 C3 SING 13 M_FSE_00001 C4 O4 DOUB 14 M_FSE_00001 C3 C2 DOUB 15 M_FSE_00001 C3 O3 SING 16 M_FSE_00001 C2 "C1'" SING 17 M_FSE_00001 C2 O1 SING 18 M_FSE_00001 "C1'" "C6'" DOUB 19 M_FSE_00001 "C1'" "C2'" SING 20 M_FSE_00001 "C6'" "C5'" SING 21 M_FSE_00001 "C6'" "H6'" SING 22 M_FSE_00001 "C5'" "C4'" DOUB 23 M_FSE_00001 "C5'" "H5'" SING 24 M_FSE_00001 "C4'" "C3'" SING 25 M_FSE_00001 "C4'" "O4'" SING 26 M_FSE_00001 "C3'" "C2'" DOUB 27 M_FSE_00001 "C3'" "O3'" SING 28 M_FSE_00001 "C2'" "H2'" SING 29 M_FSE_00001 "O3'" "H3'" SING 30 M_FSE_00001 "O4'" "H4'" SING 31 M_FSE_00001 O3 HO3 SING 32 M_FSE_00001 O7 HO7 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FSE_00001 SMILES 'c1cc(c(cc1c2c(c(=O)c3ccc(cc3o2)O)O)O)O' M_FSE_00001 SMILES_CANONICAL 'c1cc(c(cc1c2c(c(=O)c3ccc(cc3o2)O)O)O)O' M_FSE_00001 InChI ;InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H ; M_FSE_00001 InChIKey XHEFDIBZLJXQHF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FSE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FSL_00001 # _pdbx_chem_comp_model.id M_FSL_00001 _pdbx_chem_comp_model.comp_id FSL # _pdbx_chem_comp_model_reference.model_id M_FSL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MOKQUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FSL_00001 experiment_temperature 291.0 M_FSL_00001 publication_doi 10.1107/S1600536808040245 M_FSL_00001 r_factor 4.69 M_FSL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FSL_00001 CAJ C 0 5.898 7.579 2.279 1 M_FSL_00001 OAN O 0 5.222 8.378 2.884 2 M_FSL_00001 CAK C 0 6.428 7.813 0.882 3 M_FSL_00001 CAL C 0 5.560 8.784 0.078 4 M_FSL_00001 CAM C 0 6.189 9.077 -1.287 5 M_FSL_00001 OAP O 0 5.706 10.162 -1.852 6 M_FSL_00001 OAO O 0 7.018 8.371 -1.802 7 M_FSL_00001 CAQ C 0 4.141 8.255 -0.139 8 M_FSL_00001 CAR C 0 3.036 8.986 0.282 9 M_FSL_00001 CAS C 0 1.747 8.523 0.048 10 M_FSL_00001 CAT C 0 1.537 7.321 -0.599 11 M_FSL_00001 CAU C 0 2.632 6.571 -1.015 12 M_FSL_00001 CAV C 0 3.919 7.036 -0.789 13 M_FSL_00001 OAM O 0 6.291 6.422 2.787 14 M_FSL_00001 HAK1 H 0 7.330 8.168 0.940 15 M_FSL_00001 HAK2 H 0 6.473 6.965 0.414 16 M_FSL_00001 HAM H 0 5.982 6.336 3.543 17 M_FSL_00001 HA H 0 5.500 9.626 0.575 18 M_FSL_00001 HAP H 0 6.071 10.278 -2.577 19 M_FSL_00001 HAR H 0 3.161 9.794 0.726 20 M_FSL_00001 HB H 0 4.645 6.529 -1.073 21 M_FSL_00001 HC H 0 1.019 9.028 0.331 22 M_FSL_00001 HAT H 0 0.672 7.016 -0.756 23 M_FSL_00001 HAU H 0 2.502 5.757 -1.444 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FSL_00001 CAJ OAN DOUB 1 M_FSL_00001 CAJ CAK SING 2 M_FSL_00001 CAJ OAM SING 3 M_FSL_00001 CAK CAL SING 4 M_FSL_00001 CAL CAM SING 5 M_FSL_00001 CAL CAQ SING 6 M_FSL_00001 CAM OAP SING 7 M_FSL_00001 CAM OAO DOUB 8 M_FSL_00001 CAQ CAR SING 9 M_FSL_00001 CAQ CAV DOUB 10 M_FSL_00001 CAR CAS DOUB 11 M_FSL_00001 CAS CAT SING 12 M_FSL_00001 CAT CAU DOUB 13 M_FSL_00001 CAU CAV SING 14 M_FSL_00001 CAK HAK1 SING 15 M_FSL_00001 CAK HAK2 SING 16 M_FSL_00001 OAM HAM SING 17 M_FSL_00001 CAL HA SING 18 M_FSL_00001 OAP HAP SING 19 M_FSL_00001 CAR HAR SING 20 M_FSL_00001 CAV HB SING 21 M_FSL_00001 CAS HC SING 22 M_FSL_00001 CAT HAT SING 23 M_FSL_00001 CAU HAU SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FSL_00001 SMILES 'c1ccc(cc1)C(CC(=O)O)C(=O)O' M_FSL_00001 SMILES_CANONICAL 'c1ccc(cc1)[C@@H](CC(=O)O)C(=O)O' M_FSL_00001 InChI ;InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m1/s1 ; M_FSL_00001 InChIKey LVFFZQQWIZURIO-MRVPVSSYSA-N # _pdbx_chem_comp_model_audit.model_id M_FSL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FTE_00001 # _pdbx_chem_comp_model.id M_FTE_00001 _pdbx_chem_comp_model.comp_id FTE # _pdbx_chem_comp_model_reference.model_id M_FTE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WUDFOR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FTE_00001 experiment_temperature 150.0 M_FTE_00001 publication_doi 10.1039/b909167j M_FTE_00001 r_factor 3.5 M_FTE_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FTE_00001 C1 C 0 19.899 6.124 1.684 1 M_FTE_00001 C2 C 0 19.559 6.124 3.031 2 M_FTE_00001 C3 C 0 20.505 6.124 3.992 3 M_FTE_00001 C4 C 0 21.936 6.124 3.631 4 M_FTE_00001 C5 C 0 22.179 6.124 2.302 5 M_FTE_00001 C6 C 0 21.212 6.124 1.304 6 M_FTE_00001 N13 N 0 18.098 6.124 3.407 7 M_FTE_00001 C15 C 0 16.707 6.124 3.137 8 M_FTE_00001 S17 S 0 15.455 6.124 2.871 9 M_FTE_00001 H1 H 0 19.217 6.124 1.023 10 M_FTE_00001 H3 H 0 20.248 6.124 4.906 11 M_FTE_00001 H4 H 0 22.725 6.124 4.370 12 M_FTE_00001 H5 H 0 23.089 6.124 2.027 13 M_FTE_00001 H6 H 0 21.455 6.124 0.387 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FTE_00001 C1 C2 DOUB 1 M_FTE_00001 C1 C6 SING 2 M_FTE_00001 C2 C3 SING 3 M_FTE_00001 C2 N13 SING 4 M_FTE_00001 C3 C4 DOUB 5 M_FTE_00001 C4 C5 SING 6 M_FTE_00001 C5 C6 DOUB 7 M_FTE_00001 N13 C15 DOUB 8 M_FTE_00001 C15 S17 DOUB 9 M_FTE_00001 C1 H1 SING 10 M_FTE_00001 C3 H3 SING 11 M_FTE_00001 C4 H4 SING 12 M_FTE_00001 C5 H5 SING 13 M_FTE_00001 C6 H6 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FTE_00001 SMILES 'c1ccc(cc1)N=C=S' M_FTE_00001 SMILES_CANONICAL 'c1ccc(cc1)N=C=S' M_FTE_00001 InChI InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H M_FTE_00001 InChIKey QKFJKGMPGYROCL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FTE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FTM_00001 # _pdbx_chem_comp_model.id M_FTM_00001 _pdbx_chem_comp_model.comp_id FTM # _pdbx_chem_comp_model_reference.model_id M_FTM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FACETA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FTM_00001 experiment_temperature 20.0 M_FTM_00001 publication_doi 10.1107/S0567740881007486 M_FTM_00001 r_factor 2.3 M_FTM_00001 all_atoms_have_sites Y M_FTM_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FTM_00001 F F 0 1.671 3.186 2.329 1 M_FTM_00001 C2 C 0 0.338 2.817 2.175 2 M_FTM_00001 C1 C 0 0.205 1.641 1.237 3 M_FTM_00001 O O 0 -0.935 1.194 1.016 4 M_FTM_00001 N N 0 1.310 1.152 0.694 5 M_FTM_00001 H1 H 0 -0.216 3.666 1.765 6 M_FTM_00001 H2 H 0 -0.069 2.557 3.156 7 M_FTM_00001 H3 H 0 1.227 0.364 0.048 8 M_FTM_00001 H4 H 0 2.224 1.529 0.919 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FTM_00001 O C1 DOUB 1 M_FTM_00001 C2 F SING 2 M_FTM_00001 C2 C1 SING 3 M_FTM_00001 C1 N SING 4 M_FTM_00001 C2 H1 SING 5 M_FTM_00001 C2 H2 SING 6 M_FTM_00001 N H3 SING 7 M_FTM_00001 N H4 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FTM_00001 SMILES 'C(C(=O)N)F' M_FTM_00001 SMILES_CANONICAL 'C(C(=O)N)F' M_FTM_00001 InChI 'InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)' M_FTM_00001 InChIKey FVTWJXMFYOXOKK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FTM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FTN_00001 # _pdbx_chem_comp_model.id M_FTN_00001 _pdbx_chem_comp_model.comp_id FTN # _pdbx_chem_comp_model_reference.model_id M_FTN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUYVOQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FTN_00001 experiment_temperature 173.0 M_FTN_00001 publication_doi 10.1107/S1600536810034422 M_FTN_00001 r_factor 4.23 M_FTN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FTN_00001 N N 0 7.731 1.403 2.880 1 M_FTN_00001 C1 C 0 7.742 -1.648 1.615 2 M_FTN_00001 F1 F 0 6.520 -1.114 1.509 3 M_FTN_00001 O1 O 0 9.987 1.156 2.920 4 M_FTN_00001 C2 C 0 8.205 -1.762 3.036 5 M_FTN_00001 F2 F 0 7.698 -2.832 1.005 6 M_FTN_00001 O2 O 0 5.142 5.415 2.043 7 M_FTN_00001 C3 C 0 8.699 -0.654 3.726 8 M_FTN_00001 F3 F 0 8.527 -0.878 0.871 9 M_FTN_00001 C4 C 0 9.178 -0.831 5.016 10 M_FTN_00001 C5 C 0 9.149 -2.073 5.621 11 M_FTN_00001 C6 C 0 8.646 -3.156 4.940 12 M_FTN_00001 C7 C 0 8.178 -3.002 3.652 13 M_FTN_00001 C8 C 0 8.857 0.714 3.123 14 M_FTN_00001 C9 C 0 7.643 2.712 2.326 15 M_FTN_00001 C10 C 0 6.432 3.387 2.492 16 M_FTN_00001 C11 C 0 6.278 4.661 1.959 17 M_FTN_00001 C12 C 0 7.333 5.268 1.290 18 M_FTN_00001 C13 C 0 8.514 4.584 1.132 19 M_FTN_00001 C14 C 0 8.686 3.295 1.625 20 M_FTN_00001 C15 C 0 3.925 4.816 2.551 21 M_FTN_00001 C16 C 0 3.340 3.854 1.552 22 M_FTN_00001 C17 C 0 3.004 5.979 2.825 23 M_FTN_00001 HN H 0 6.972 1.007 3.083 24 M_FTN_00001 H4 H 0 9.532 -0.087 5.491 25 M_FTN_00001 H5 H 0 9.476 -2.179 6.506 26 M_FTN_00001 H6 H 0 8.621 -4.010 5.356 27 M_FTN_00001 H7 H 0 7.833 -3.753 3.184 28 M_FTN_00001 H10 H 0 5.717 2.978 2.967 29 M_FTN_00001 H12 H 0 7.239 6.149 0.943 30 M_FTN_00001 H13 H 0 9.233 5.003 0.674 31 M_FTN_00001 H14 H 0 9.500 2.826 1.483 32 M_FTN_00001 H15 H 0 4.120 4.335 3.406 33 M_FTN_00001 H16 H 0 3.049 4.346 0.756 34 M_FTN_00001 H16A H 0 2.571 3.394 1.951 35 M_FTN_00001 H16B H 0 4.019 3.194 1.298 36 M_FTN_00001 H17 H 0 2.903 6.515 2.010 37 M_FTN_00001 H17A H 0 2.128 5.643 3.106 38 M_FTN_00001 H17B H 0 3.384 6.536 3.537 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FTN_00001 N C8 SING 1 M_FTN_00001 N C9 SING 2 M_FTN_00001 C1 F1 SING 3 M_FTN_00001 C1 C2 SING 4 M_FTN_00001 C1 F2 SING 5 M_FTN_00001 C1 F3 SING 6 M_FTN_00001 O1 C8 DOUB 7 M_FTN_00001 C2 C3 DOUB 8 M_FTN_00001 C2 C7 SING 9 M_FTN_00001 O2 C11 SING 10 M_FTN_00001 O2 C15 SING 11 M_FTN_00001 C3 C4 SING 12 M_FTN_00001 C3 C8 SING 13 M_FTN_00001 C4 C5 DOUB 14 M_FTN_00001 C5 C6 SING 15 M_FTN_00001 C6 C7 DOUB 16 M_FTN_00001 C9 C10 DOUB 17 M_FTN_00001 C9 C14 SING 18 M_FTN_00001 C10 C11 SING 19 M_FTN_00001 C11 C12 DOUB 20 M_FTN_00001 C12 C13 SING 21 M_FTN_00001 C13 C14 DOUB 22 M_FTN_00001 C15 C16 SING 23 M_FTN_00001 C15 C17 SING 24 M_FTN_00001 N HN SING 25 M_FTN_00001 C4 H4 SING 26 M_FTN_00001 C5 H5 SING 27 M_FTN_00001 C6 H6 SING 28 M_FTN_00001 C7 H7 SING 29 M_FTN_00001 C10 H10 SING 30 M_FTN_00001 C12 H12 SING 31 M_FTN_00001 C13 H13 SING 32 M_FTN_00001 C14 H14 SING 33 M_FTN_00001 C15 H15 SING 34 M_FTN_00001 C16 H16 SING 35 M_FTN_00001 C16 H16A SING 36 M_FTN_00001 C16 H16B SING 37 M_FTN_00001 C17 H17 SING 38 M_FTN_00001 C17 H17A SING 39 M_FTN_00001 C17 H17B SING 40 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FTN_00001 SMILES 'CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F' M_FTN_00001 SMILES_CANONICAL 'CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F' M_FTN_00001 InChI ;InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) ; M_FTN_00001 InChIKey PTCGDEVVHUXTMP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FTN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FU1_00001 # _pdbx_chem_comp_model.id M_FU1_00001 _pdbx_chem_comp_model.comp_id FU1 # _pdbx_chem_comp_model_reference.model_id M_FU1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NAPHBZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FU1_00001 experiment_temperature 295.0 M_FU1_00001 publication_doi None M_FU1_00001 r_factor 1.05 M_FU1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FU1_00001 O1 O 0 10.968 2.958 5.856 1 M_FU1_00001 C2 C 0 12.917 3.958 5.856 2 M_FU1_00001 C3 C 0 12.125 4.669 6.815 3 M_FU1_00001 C4 C 0 12.199 2.740 5.548 4 M_FU1_00001 C5 C 0 11.004 3.872 6.866 5 M_FU1_00001 H2 H 0 13.842 3.898 6.223 6 M_FU1_00001 H2A H 0 13.073 4.504 5.026 7 M_FU1_00001 H3 H 0 11.911 5.630 6.391 8 M_FU1_00001 H3A H 0 12.601 4.936 7.587 9 M_FU1_00001 H4 H 0 12.473 2.398 4.622 10 M_FU1_00001 H4A H 0 12.735 1.959 6.082 11 M_FU1_00001 H5 H 0 10.183 4.415 6.877 12 M_FU1_00001 H5A H 0 11.021 3.466 7.766 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FU1_00001 O1 C5 SING 1 M_FU1_00001 O1 C4 SING 2 M_FU1_00001 C4 C2 SING 3 M_FU1_00001 C3 C2 SING 4 M_FU1_00001 C2 H2 SING 5 M_FU1_00001 C2 H2A SING 6 M_FU1_00001 C5 C3 SING 7 M_FU1_00001 C3 H3 SING 8 M_FU1_00001 C3 H3A SING 9 M_FU1_00001 C4 H4 SING 10 M_FU1_00001 C4 H4A SING 11 M_FU1_00001 C5 H5 SING 12 M_FU1_00001 C5 H5A SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FU1_00001 SMILES C1CCOC1 M_FU1_00001 SMILES_CANONICAL C1CCOC1 M_FU1_00001 InChI InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 M_FU1_00001 InChIKey WYURNTSHIVDZCO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FU1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FU2_00001 # _pdbx_chem_comp_model.id M_FU2_00001 _pdbx_chem_comp_model.comp_id FU2 # _pdbx_chem_comp_model_reference.model_id M_FU2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FOMXAH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FU2_00001 experiment_temperature 120.0 M_FU2_00001 publication_doi 10.1107/S1600536805014984 M_FU2_00001 r_factor 5.65 M_FU2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FU2_00001 C1 C 0 1.018 5.186 10.202 1 M_FU2_00001 C2 C 0 2.076 6.156 10.187 2 M_FU2_00001 O3 O 0 2.475 6.568 8.940 3 M_FU2_00001 C4 C 0 3.457 7.473 9.136 4 M_FU2_00001 C5 C 0 3.676 7.651 10.445 5 M_FU2_00001 C6 C 0 2.779 6.793 11.152 6 M_FU2_00001 OXT O 0 0.528 4.696 11.195 7 M_FU2_00001 H1 H 0 0.747 4.894 9.295 8 M_FU2_00001 H4 H 0 3.928 7.920 8.443 9 M_FU2_00001 H5 H 0 4.311 8.241 10.833 10 M_FU2_00001 H6 H 0 2.694 6.694 12.094 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FU2_00001 C1 C2 SING 1 M_FU2_00001 C1 OXT DOUB 2 M_FU2_00001 C1 H1 SING 3 M_FU2_00001 C2 O3 SING 4 M_FU2_00001 C2 C6 DOUB 5 M_FU2_00001 O3 C4 SING 6 M_FU2_00001 C4 C5 DOUB 7 M_FU2_00001 C4 H4 SING 8 M_FU2_00001 C5 C6 SING 9 M_FU2_00001 C5 H5 SING 10 M_FU2_00001 C6 H6 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FU2_00001 SMILES 'c1cc(oc1)C=O' M_FU2_00001 SMILES_CANONICAL 'c1cc(oc1)C=O' M_FU2_00001 InChI InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H M_FU2_00001 InChIKey HYBBIBNJHNGZAN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FU2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FUC_00001 # _pdbx_chem_comp_model.id M_FUC_00001 _pdbx_chem_comp_model.comp_id FUC # _pdbx_chem_comp_model_reference.model_id M_FUC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ADLFUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FUC_00001 experiment_temperature 295.0 M_FUC_00001 publication_doi 10.1107/S0567740877007808 M_FUC_00001 r_factor 4.5 M_FUC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FUC_00001 C1 C 0 -4.575 -1.205 3.249 1 M_FUC_00001 C2 C 0 -4.479 -0.835 1.774 2 M_FUC_00001 C3 C 0 -5.593 -1.518 0.998 3 M_FUC_00001 C4 C 0 -6.942 -1.122 1.575 4 M_FUC_00001 C5 C 0 -6.971 -1.495 3.054 5 M_FUC_00001 C6 C 0 -8.232 -1.037 3.743 6 M_FUC_00001 O1 O 0 -4.309 -2.566 3.380 7 M_FUC_00001 O2 O 0 -3.196 -1.226 1.268 8 M_FUC_00001 O3 O 0 -5.545 -1.159 -0.401 9 M_FUC_00001 O4 O 0 -7.120 0.284 1.383 10 M_FUC_00001 O5 O 0 -5.870 -0.855 3.750 11 M_FUC_00001 H1 H 0 -3.832 -0.814 3.997 12 M_FUC_00001 H2 H 0 -4.618 0.205 1.752 13 M_FUC_00001 H3 H 0 -5.468 -2.529 1.063 14 M_FUC_00001 H4 H 0 -7.687 -1.681 1.063 15 M_FUC_00001 H5 H 0 -6.864 -2.529 3.091 16 M_FUC_00001 H61 H 0 -8.352 -0.057 3.682 17 M_FUC_00001 H62 H 0 -8.159 -1.252 4.725 18 M_FUC_00001 H63 H 0 -9.023 -1.505 3.288 19 M_FUC_00001 HO1 H 0 -4.251 -2.752 4.292 20 M_FUC_00001 HO2 H 0 -2.856 -0.619 0.945 21 M_FUC_00001 HO3 H 0 -5.236 -1.629 -0.709 22 M_FUC_00001 HO4 H 0 -7.842 0.448 1.181 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FUC_00001 C1 C2 SING 1 M_FUC_00001 C1 O1 SING 2 M_FUC_00001 C1 O5 SING 3 M_FUC_00001 C1 H1 SING 4 M_FUC_00001 C2 C3 SING 5 M_FUC_00001 C2 O2 SING 6 M_FUC_00001 C2 H2 SING 7 M_FUC_00001 C3 C4 SING 8 M_FUC_00001 C3 O3 SING 9 M_FUC_00001 C3 H3 SING 10 M_FUC_00001 C4 C5 SING 11 M_FUC_00001 C4 O4 SING 12 M_FUC_00001 C4 H4 SING 13 M_FUC_00001 C5 C6 SING 14 M_FUC_00001 C5 O5 SING 15 M_FUC_00001 C5 H5 SING 16 M_FUC_00001 C6 H61 SING 17 M_FUC_00001 C6 H62 SING 18 M_FUC_00001 C6 H63 SING 19 M_FUC_00001 O1 HO1 SING 20 M_FUC_00001 O2 HO2 SING 21 M_FUC_00001 O3 HO3 SING 22 M_FUC_00001 O4 HO4 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FUC_00001 SMILES 'CC1C(C(C(C(O1)O)O)O)O' M_FUC_00001 SMILES_CANONICAL 'C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O' M_FUC_00001 InChI 'InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1' M_FUC_00001 InChIKey SHZGCJCMOBCMKK-SXUWKVJYSA-N # _pdbx_chem_comp_model_audit.model_id M_FUC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FUM_00001 # _pdbx_chem_comp_model.id M_FUM_00001 _pdbx_chem_comp_model.comp_id FUM # _pdbx_chem_comp_model_reference.model_id M_FUM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LADDEB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FUM_00001 experiment_temperature 120.0 M_FUM_00001 publication_doi 10.1039/c0ce00052c M_FUM_00001 r_factor 2.11 M_FUM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FUM_00001 O1 O 0 2.603 1.346 9.188 1 M_FUM_00001 C2 C 0 3.733 0.838 9.600 2 M_FUM_00001 O3 O 0 4.079 0.771 10.772 3 M_FUM_00001 C4 C 0 4.578 0.336 8.481 4 M_FUM_00001 C5 C 0 5.693 -0.336 8.704 5 M_FUM_00001 C6 C 0 6.538 -0.838 7.586 6 M_FUM_00001 O7 O 0 6.192 -0.771 6.413 7 M_FUM_00001 O8 O 0 7.668 -1.346 7.998 8 M_FUM_00001 HO1 H 0 2.158 1.622 9.844 9 M_FUM_00001 H4 H 0 4.309 0.503 7.586 10 M_FUM_00001 H5 H 0 5.962 -0.503 9.600 11 M_FUM_00001 HO8 H 0 8.113 -1.622 7.342 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FUM_00001 O1 C2 SING 1 M_FUM_00001 O1 HO1 SING 2 M_FUM_00001 C2 O3 DOUB 3 M_FUM_00001 C2 C4 SING 4 M_FUM_00001 C4 C5 DOUB 5 M_FUM_00001 C4 H4 SING 6 M_FUM_00001 C5 C6 SING 7 M_FUM_00001 C5 H5 SING 8 M_FUM_00001 C6 O7 DOUB 9 M_FUM_00001 C6 O8 SING 10 M_FUM_00001 O8 HO8 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FUM_00001 SMILES 'C(=CC(=O)O)C(=O)O' M_FUM_00001 SMILES_CANONICAL 'C(=C/C(=O)O)\C(=O)O' M_FUM_00001 InChI 'InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+' M_FUM_00001 InChIKey VZCYOOQTPOCHFL-OWOJBTEDSA-N # _pdbx_chem_comp_model_audit.model_id M_FUM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FUN_00001 # _pdbx_chem_comp_model.id M_FUN_00001 _pdbx_chem_comp_model.comp_id FUN # _pdbx_chem_comp_model_reference.model_id M_FUN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FURSEM03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FUN_00001 experiment_temperature 173.0 M_FUN_00001 publication_doi None M_FUN_00001 r_factor 3.27 M_FUN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FUN_00001 N1 N 0 7.230 -0.270 8.733 1 M_FUN_00001 S1 S 0 7.133 -1.557 9.674 2 M_FUN_00001 O1 O 0 7.681 -2.656 8.905 3 M_FUN_00001 O2 O 0 7.748 -1.243 10.933 4 M_FUN_00001 C1 C 0 5.404 -1.854 9.975 5 M_FUN_00001 C2 C 0 4.923 -2.693 11.007 6 M_FUN_00001 CL1 CL 0 6.016 -3.621 11.992 7 M_FUN_00001 C3 C 0 3.573 -2.822 11.265 8 M_FUN_00001 C4 C 0 2.602 -2.108 10.508 9 M_FUN_00001 N2 N 0 1.280 -2.221 10.807 10 M_FUN_00001 C5 C 0 0.790 -2.754 12.091 11 M_FUN_00001 C6 C 0 1.212 -1.931 13.264 12 M_FUN_00001 C7 C 0 1.890 -2.184 14.397 13 M_FUN_00001 C8 C 0 1.981 -0.952 15.120 14 M_FUN_00001 C9 C 0 1.357 -0.032 14.382 15 M_FUN_00001 O3 O 0 0.864 -0.599 13.236 16 M_FUN_00001 C10 C 0 3.080 -1.305 9.429 17 M_FUN_00001 C11 C 0 4.457 -1.204 9.198 18 M_FUN_00001 C12 C 0 2.192 -0.495 8.566 19 M_FUN_00001 O4 O 0 2.808 0.168 7.623 20 M_FUN_00001 O5 O 0 0.952 -0.443 8.723 21 M_FUN_00001 HN11 H 0 7.198 -0.417 7.890 22 M_FUN_00001 HN12 H 0 6.976 0.449 9.010 23 M_FUN_00001 H3 H 0 3.286 -3.400 11.963 24 M_FUN_00001 HN2 H 0 0.765 -1.687 10.410 25 M_FUN_00001 H51 H 0 1.128 -3.677 12.206 26 M_FUN_00001 H52 H 0 -0.199 -2.795 12.066 27 M_FUN_00001 H7 H 0 2.242 -3.022 14.667 28 M_FUN_00001 H8 H 0 2.403 -0.815 15.961 29 M_FUN_00001 H9 H 0 1.269 0.884 14.616 30 M_FUN_00001 H11 H 0 4.757 -0.665 8.475 31 M_FUN_00001 HO4 H 0 2.314 0.619 7.122 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FUN_00001 N1 S1 SING 1 M_FUN_00001 N1 HN11 SING 2 M_FUN_00001 N1 HN12 SING 3 M_FUN_00001 S1 O1 DOUB 4 M_FUN_00001 S1 O2 DOUB 5 M_FUN_00001 S1 C1 SING 6 M_FUN_00001 C1 C2 DOUB 7 M_FUN_00001 C1 C11 SING 8 M_FUN_00001 C2 CL1 SING 9 M_FUN_00001 C2 C3 SING 10 M_FUN_00001 C3 C4 DOUB 11 M_FUN_00001 C3 H3 SING 12 M_FUN_00001 C4 N2 SING 13 M_FUN_00001 C4 C10 SING 14 M_FUN_00001 N2 C5 SING 15 M_FUN_00001 N2 HN2 SING 16 M_FUN_00001 C5 C6 SING 17 M_FUN_00001 C5 H51 SING 18 M_FUN_00001 C5 H52 SING 19 M_FUN_00001 C6 C7 DOUB 20 M_FUN_00001 C6 O3 SING 21 M_FUN_00001 C7 C8 SING 22 M_FUN_00001 C7 H7 SING 23 M_FUN_00001 C8 C9 DOUB 24 M_FUN_00001 C8 H8 SING 25 M_FUN_00001 C9 O3 SING 26 M_FUN_00001 C9 H9 SING 27 M_FUN_00001 C10 C11 DOUB 28 M_FUN_00001 C10 C12 SING 29 M_FUN_00001 C11 H11 SING 30 M_FUN_00001 C12 O4 SING 31 M_FUN_00001 C12 O5 DOUB 32 M_FUN_00001 O4 HO4 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FUN_00001 SMILES 'c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl' M_FUN_00001 SMILES_CANONICAL 'c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl' M_FUN_00001 InChI ;InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) ; M_FUN_00001 InChIKey ZZUFCTLCJUWOSV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FUN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FUX_00001 # _pdbx_chem_comp_model.id M_FUX_00001 _pdbx_chem_comp_model.comp_id FUX # _pdbx_chem_comp_model_reference.model_id M_FUX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SUYZUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FUX_00001 experiment_temperature 125.0 M_FUX_00001 publication_doi 10.1107/S1600536810031119 M_FUX_00001 r_factor 3.63 M_FUX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FUX_00001 C1 C 0 17.228 1.570 8.299 1 M_FUX_00001 C2 C 0 15.866 2.014 8.226 2 M_FUX_00001 O3 O 0 14.886 1.071 8.038 3 M_FUX_00001 C4 C 0 13.703 1.753 7.988 4 M_FUX_00001 C5 C 0 13.920 3.087 8.144 5 M_FUX_00001 C6 C 0 15.319 3.262 8.291 6 M_FUX_00001 C7 C 0 12.469 0.937 7.823 7 M_FUX_00001 O8 O 0 12.172 0.147 8.970 8 M_FUX_00001 OXT O 0 17.582 0.401 8.204 9 M_FUX_00001 H1 H 0 17.901 2.227 8.431 10 M_FUX_00001 H5 H 0 13.260 3.770 8.151 11 M_FUX_00001 H6 H 0 15.782 4.083 8.411 12 M_FUX_00001 H71 H 0 12.578 0.342 7.040 13 M_FUX_00001 H72 H 0 11.706 1.541 7.641 14 M_FUX_00001 HO8 H 0 11.976 0.702 9.586 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FUX_00001 C1 C2 SING 1 M_FUX_00001 C1 OXT DOUB 2 M_FUX_00001 C1 H1 SING 3 M_FUX_00001 C2 O3 SING 4 M_FUX_00001 C2 C6 DOUB 5 M_FUX_00001 O3 C4 SING 6 M_FUX_00001 C4 C5 DOUB 7 M_FUX_00001 C4 C7 SING 8 M_FUX_00001 C5 C6 SING 9 M_FUX_00001 C5 H5 SING 10 M_FUX_00001 C6 H6 SING 11 M_FUX_00001 C7 O8 SING 12 M_FUX_00001 C7 H71 SING 13 M_FUX_00001 C7 H72 SING 14 M_FUX_00001 O8 HO8 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FUX_00001 SMILES 'c1cc(oc1CO)C=O' M_FUX_00001 SMILES_CANONICAL 'c1cc(oc1CO)C=O' M_FUX_00001 InChI 'InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2' M_FUX_00001 InChIKey NOEGNKMFWQHSLB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FUX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_FVA_00001 # _pdbx_chem_comp_model.id M_FVA_00001 _pdbx_chem_comp_model.comp_id FVA # _pdbx_chem_comp_model_reference.model_id M_FVA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AFEYOA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FVA_00001 experiment_temperature 291.0 M_FVA_00001 publication_doi 10.1107/S1600536807041311 M_FVA_00001 r_factor 4.49 M_FVA_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FVA_00001 C C 0 6.647 5.162 2.301 1 M_FVA_00001 N N 0 7.002 4.149 4.504 2 M_FVA_00001 O O 0 6.545 6.126 1.594 3 M_FVA_00001 CA C 0 7.421 5.203 3.595 4 M_FVA_00001 CB C 0 8.919 5.174 3.325 5 M_FVA_00001 CG1 C 0 9.680 5.411 4.641 6 M_FVA_00001 CG2 C 0 9.407 3.967 2.615 7 M_FVA_00001 H H 0 7.168 3.371 4.353 8 M_FVA_00001 HA H 0 7.219 6.059 4.028 9 M_FVA_00001 HB H 0 9.138 6.038 2.680 10 M_FVA_00001 HG11 H 0 9.358 4.803 5.310 11 M_FVA_00001 HG12 H 0 9.540 6.314 4.933 12 M_FVA_00001 HG13 H 0 10.618 5.262 4.498 13 M_FVA_00001 HG21 H 0 9.212 3.186 3.140 14 M_FVA_00001 HG22 H 0 10.355 4.035 2.483 15 M_FVA_00001 HG23 H 0 8.969 3.896 1.763 16 M_FVA_00001 O1 O 0 5.861 5.461 5.932 17 M_FVA_00001 CN C 0 6.265 4.352 5.562 18 M_FVA_00001 HN H 0 6.050 3.485 5.999 19 M_FVA_00001 OXT O 0 6.131 4.003 1.991 20 M_FVA_00001 HXT H 0 5.732 4.064 1.277 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FVA_00001 O C DOUB 1 M_FVA_00001 C CA SING 2 M_FVA_00001 H N SING 3 M_FVA_00001 N CN SING 4 M_FVA_00001 N CA SING 5 M_FVA_00001 CB CA SING 6 M_FVA_00001 CA HA SING 7 M_FVA_00001 HB CB SING 8 M_FVA_00001 CB CG2 SING 9 M_FVA_00001 CB CG1 SING 10 M_FVA_00001 HG13 CG1 SING 11 M_FVA_00001 HG12 CG1 SING 12 M_FVA_00001 CG1 HG11 SING 13 M_FVA_00001 HG22 CG2 SING 14 M_FVA_00001 HG23 CG2 SING 15 M_FVA_00001 CG2 HG21 SING 16 M_FVA_00001 CN O1 DOUB 17 M_FVA_00001 HN CN SING 18 M_FVA_00001 C OXT SING 19 M_FVA_00001 OXT HXT SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FVA_00001 SMILES 'CC(C)C(C(=O)O)NC=O' M_FVA_00001 SMILES_CANONICAL 'CC(C)[C@@H](C(=O)O)NC=O' M_FVA_00001 InChI 'InChI=1S/C6H11NO3/c1-4(2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1' M_FVA_00001 InChIKey QBYYLBWFBPAOKU-YFKPBYRVSA-N # _pdbx_chem_comp_model_audit.model_id M_FVA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_G3B_00001 # _pdbx_chem_comp_model.id M_G3B_00001 _pdbx_chem_comp_model.comp_id G3B # _pdbx_chem_comp_model_reference.model_id M_G3B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GACZER # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_G3B_00001 experiment_temperature 100.0 M_G3B_00001 publication_doi 10.1021/jm900647e M_G3B_00001 r_factor 6.04 M_G3B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_G3B_00001 O21 O 0 4.881 17.611 0.021 1 M_G3B_00001 S24 S 0 5.929 16.570 0.301 2 M_G3B_00001 C18 C 0 7.121 17.341 1.388 3 M_G3B_00001 C14 C 0 5.237 15.425 1.510 4 M_G3B_00001 C5 C 0 3.954 15.671 1.992 5 M_G3B_00001 C6 C 0 5.942 14.308 1.903 6 M_G3B_00001 C3 C 0 5.359 13.407 2.780 7 M_G3B_00001 C10 C 0 4.056 13.600 3.245 8 M_G3B_00001 C2 C 0 3.352 14.742 2.840 9 M_G3B_00001 C12 C 0 3.430 12.618 4.157 10 M_G3B_00001 C9 C 0 3.561 11.176 4.185 11 M_G3B_00001 C13 C 0 2.805 10.727 5.248 12 M_G3B_00001 O22 O 0 2.188 11.804 5.882 13 M_G3B_00001 C8 C 0 2.604 12.905 5.185 14 M_G3B_00001 C4 C 0 2.663 9.405 5.627 15 M_G3B_00001 C7 C 0 4.222 10.230 3.393 16 M_G3B_00001 C11 C 0 4.086 8.878 3.722 17 M_G3B_00001 C1 C 0 3.318 8.485 4.841 18 M_G3B_00001 C15 C 0 4.766 7.837 2.943 19 M_G3B_00001 O23 O 0 5.719 8.168 2.037 20 M_G3B_00001 C16 C 0 6.052 6.950 1.495 21 M_G3B_00001 C17 C 0 7.121 6.904 0.468 22 M_G3B_00001 N20 N 0 5.376 5.985 2.001 23 M_G3B_00001 N19 N 0 4.498 6.563 2.957 24 M_G3B_00001 H18 H 0 6.661 17.858 2.054 25 M_G3B_00001 H18A H 0 7.695 17.917 0.878 26 M_G3B_00001 H18B H 0 7.649 16.664 1.817 27 M_G3B_00001 H5 H 0 3.503 16.449 1.752 28 M_G3B_00001 H6 H 0 6.802 14.160 1.583 29 M_G3B_00001 H3 H 0 5.842 12.663 3.062 30 M_G3B_00001 H2 H 0 2.481 14.881 3.136 31 M_G3B_00001 H8 H 0 2.341 13.771 5.399 32 M_G3B_00001 H4 H 0 2.157 9.153 6.364 33 M_G3B_00001 H7 H 0 4.739 10.495 2.666 34 M_G3B_00001 H1 H 0 3.254 7.583 5.053 35 M_G3B_00001 H17 H 0 7.034 6.120 -0.051 36 M_G3B_00001 H17A H 0 7.971 6.914 0.895 37 M_G3B_00001 H17B H 0 7.049 7.669 -0.097 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_G3B_00001 O21 S24 DOUB 1 M_G3B_00001 S24 C18 SING 2 M_G3B_00001 S24 C14 SING 3 M_G3B_00001 C14 C5 DOUB 4 M_G3B_00001 C14 C6 SING 5 M_G3B_00001 C5 C2 SING 6 M_G3B_00001 C6 C3 DOUB 7 M_G3B_00001 C3 C10 SING 8 M_G3B_00001 C10 C2 DOUB 9 M_G3B_00001 C10 C12 SING 10 M_G3B_00001 C12 C9 SING 11 M_G3B_00001 C12 C8 DOUB 12 M_G3B_00001 C9 C13 DOUB 13 M_G3B_00001 C9 C7 SING 14 M_G3B_00001 C13 O22 SING 15 M_G3B_00001 C13 C4 SING 16 M_G3B_00001 O22 C8 SING 17 M_G3B_00001 C4 C1 DOUB 18 M_G3B_00001 C7 C11 DOUB 19 M_G3B_00001 C11 C1 SING 20 M_G3B_00001 C11 C15 SING 21 M_G3B_00001 C15 O23 SING 22 M_G3B_00001 C15 N19 DOUB 23 M_G3B_00001 O23 C16 SING 24 M_G3B_00001 C16 C17 SING 25 M_G3B_00001 C16 N20 DOUB 26 M_G3B_00001 N20 N19 SING 27 M_G3B_00001 C18 H18 SING 28 M_G3B_00001 C18 H18A SING 29 M_G3B_00001 C18 H18B SING 30 M_G3B_00001 C5 H5 SING 31 M_G3B_00001 C6 H6 SING 32 M_G3B_00001 C3 H3 SING 33 M_G3B_00001 C2 H2 SING 34 M_G3B_00001 C8 H8 SING 35 M_G3B_00001 C4 H4 SING 36 M_G3B_00001 C7 H7 SING 37 M_G3B_00001 C1 H1 SING 38 M_G3B_00001 C17 H17 SING 39 M_G3B_00001 C17 H17A SING 40 M_G3B_00001 C17 H17B SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_G3B_00001 SMILES 'Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)S(=O)C' M_G3B_00001 SMILES_CANONICAL 'Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)[S@@](=O)C' M_G3B_00001 InChI ;InChI=1S/C18H14N2O3S/c1-11-19-20-18(23-11)13-5-8-17-15(9-13)16(10-22-17)12-3-6-14(7-4-12)24(2)21/h3-10H,1-2H3/t24-/m0/s1 ; M_G3B_00001 InChIKey RCKYSTKYIVULEK-DEOSSOPVSA-N # _pdbx_chem_comp_model_audit.model_id M_G3B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_G3E_00001 # _pdbx_chem_comp_model.id M_G3E_00001 _pdbx_chem_comp_model.comp_id G3E # _pdbx_chem_comp_model_reference.model_id M_G3E_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZERO01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_G3E_00001 experiment_temperature 295.0 M_G3E_00001 publication_doi None M_G3E_00001 r_factor 3.26 M_G3E_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_G3E_00001 C4 C 0 4.423 7.195 1.739 1 M_G3E_00001 C7 C 0 2.665 7.241 5.004 2 M_G3E_00001 C6 C 0 6.359 6.084 3.405 3 M_G3E_00001 C9 C 0 3.695 6.695 5.878 4 M_G3E_00001 C8 C 0 5.634 6.793 1.226 5 M_G3E_00001 N5 N 0 4.868 6.364 5.291 6 M_G3E_00001 C1 C 0 4.141 7.046 3.110 7 M_G3E_00001 C2 C 0 5.130 6.495 3.934 8 M_G3E_00001 C3 C 0 2.891 7.428 3.691 9 M_G3E_00001 C10 C 0 6.597 6.228 2.057 10 M_G3E_00001 O11 O 0 1.490 7.601 5.580 11 M_G3E_00001 O12 O 0 3.515 6.548 7.110 12 M_G3E_00001 H4 H 0 3.739 7.600 1.153 13 M_G3E_00001 H6 H 0 7.023 5.714 4.002 14 M_G3E_00001 H8 H 0 5.842 6.917 0.351 15 M_G3E_00001 HN5 H 0 5.520 6.056 5.870 16 M_G3E_00001 H3 H 0 2.218 7.813 3.135 17 M_G3E_00001 H10 H 0 7.444 5.944 1.689 18 M_G3E_00001 HO11 H 0 1.385 7.074 6.285 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_G3E_00001 C4 C8 DOUB 1 M_G3E_00001 C4 C1 SING 2 M_G3E_00001 C7 C9 SING 3 M_G3E_00001 C7 C3 DOUB 4 M_G3E_00001 C7 O11 SING 5 M_G3E_00001 C6 C2 SING 6 M_G3E_00001 C6 C10 DOUB 7 M_G3E_00001 C9 N5 SING 8 M_G3E_00001 C9 O12 DOUB 9 M_G3E_00001 C8 C10 SING 10 M_G3E_00001 N5 C2 SING 11 M_G3E_00001 C1 C2 DOUB 12 M_G3E_00001 C1 C3 SING 13 M_G3E_00001 C4 H4 SING 14 M_G3E_00001 C6 H6 SING 15 M_G3E_00001 C8 H8 SING 16 M_G3E_00001 N5 HN5 SING 17 M_G3E_00001 C3 H3 SING 18 M_G3E_00001 C10 H10 SING 19 M_G3E_00001 O11 HO11 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_G3E_00001 SMILES 'c1ccc2c(c1)cc(c(=O)[nH]2)O' M_G3E_00001 SMILES_CANONICAL 'c1ccc2c(c1)cc(c(=O)[nH]2)O' M_G3E_00001 InChI 'InChI=1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-5,11H,(H,10,12)' M_G3E_00001 InChIKey BERPCVULMUPOER-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_G3E_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_G3F_00001 # _pdbx_chem_comp_model.id M_G3F_00001 _pdbx_chem_comp_model.comp_id G3F # _pdbx_chem_comp_model_reference.model_id M_G3F_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WUZSEQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_G3F_00001 experiment_temperature 100.0 M_G3F_00001 publication_doi 10.1107/S0108270110040096 M_G3F_00001 r_factor 2.72 M_G3F_00001 all_atoms_have_sites Y M_G3F_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_G3F_00001 C1 C 0 -0.830 9.757 4.006 1 M_G3F_00001 O1 O 0 -1.970 9.079 4.414 2 M_G3F_00001 C2 C 0 -0.535 9.394 2.551 3 M_G3F_00001 O2 O 0 -0.371 7.991 2.388 4 M_G3F_00001 C3 C 0 0.685 10.184 2.100 5 M_G3F_00001 F3 F 0 0.936 9.905 0.755 6 M_G3F_00001 C4 C 0 0.457 11.675 2.282 7 M_G3F_00001 O4 O 0 1.659 12.386 2.017 8 M_G3F_00001 C5 C 0 0.043 11.949 3.733 9 M_G3F_00001 O5 O 0 -1.096 11.148 4.085 10 M_G3F_00001 C6 C 0 -0.368 13.382 3.982 11 M_G3F_00001 O6 O 0 -1.436 13.808 3.123 12 M_G3F_00001 H1 H 0 -0.054 9.517 4.590 13 M_G3F_00001 HO1 H 0 -2.051 9.142 5.248 14 M_G3F_00001 H2 H 0 -1.314 9.682 1.996 15 M_G3F_00001 HO2 H 0 0.366 7.755 2.715 16 M_G3F_00001 H3 H 0 1.475 9.904 2.645 17 M_G3F_00001 H4 H 0 -0.263 11.986 1.660 18 M_G3F_00001 HO4 H 0 1.565 12.846 1.320 19 M_G3F_00001 H5 H 0 0.804 11.718 4.338 20 M_G3F_00001 H6 H 0 -0.653 13.477 4.925 21 M_G3F_00001 H6A H 0 0.415 13.972 3.842 22 M_G3F_00001 HO6 H 0 -1.998 13.188 3.046 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_G3F_00001 O1 C1 SING 1 M_G3F_00001 C2 C1 SING 2 M_G3F_00001 C1 O5 SING 3 M_G3F_00001 C1 H1 SING 4 M_G3F_00001 O1 HO1 SING 5 M_G3F_00001 O2 C2 SING 6 M_G3F_00001 C2 C3 SING 7 M_G3F_00001 C2 H2 SING 8 M_G3F_00001 O2 HO2 SING 9 M_G3F_00001 F3 C3 SING 10 M_G3F_00001 C3 C4 SING 11 M_G3F_00001 C3 H3 SING 12 M_G3F_00001 C4 C5 SING 13 M_G3F_00001 C4 O4 SING 14 M_G3F_00001 C4 H4 SING 15 M_G3F_00001 O4 HO4 SING 16 M_G3F_00001 O5 C5 SING 17 M_G3F_00001 C5 C6 SING 18 M_G3F_00001 C5 H5 SING 19 M_G3F_00001 C6 O6 SING 20 M_G3F_00001 C6 H6 SING 21 M_G3F_00001 C6 H6A SING 22 M_G3F_00001 O6 HO6 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_G3F_00001 SMILES 'C(C1C(C(C(C(O1)O)O)F)O)O' M_G3F_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)F)O)O' M_G3F_00001 InChI ;InChI=1S/C6H11FO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 ; M_G3F_00001 InChIKey BUMRBAMACDBPKO-AIECOIEWSA-N # _pdbx_chem_comp_model_audit.model_id M_G3F_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_G90_00001 # _pdbx_chem_comp_model.id M_G90_00001 _pdbx_chem_comp_model.comp_id G90 # _pdbx_chem_comp_model_reference.model_id M_G90_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CERRAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_G90_00001 experiment_temperature 295.0 M_G90_00001 publication_doi 10.1107/S0108270184005394 M_G90_00001 r_factor 2.9 M_G90_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_G90_00001 N1 N 0 1.113 3.290 11.089 1 M_G90_00001 C12 C 0 0.702 2.715 10.189 2 M_G90_00001 C7 C 0 0.203 2.043 9.028 3 M_G90_00001 C6 C 0 -0.189 0.708 9.098 4 M_G90_00001 C11 C 0 -0.609 0.056 7.948 5 M_G90_00001 C10 C 0 -0.658 0.754 6.752 6 M_G90_00001 C9 C 0 -0.319 2.071 6.686 7 M_G90_00001 C8 C 0 0.119 2.726 7.817 8 M_G90_00001 O2 O 0 -0.121 0.139 10.326 9 M_G90_00001 C5 C 0 -0.625 -1.191 10.506 10 M_G90_00001 C4 C 0 -0.382 -1.573 11.946 11 M_G90_00001 O1 O 0 1.005 -1.513 12.236 12 M_G90_00001 C3 C 0 -1.142 -0.673 12.886 13 M_G90_00001 N N 0 -0.871 -1.029 14.298 14 M_G90_00001 CA C 0 -1.968 -0.728 15.261 15 M_G90_00001 C1 C 0 -1.399 -1.085 16.632 16 M_G90_00001 C2 C 0 -3.174 -1.611 14.954 17 M_G90_00001 CB C 0 -2.405 0.749 15.221 18 M_G90_00001 CG C 0 -1.360 1.758 15.603 19 M_G90_00001 CD2 C 0 -1.117 2.266 16.920 20 M_G90_00001 CE3 C 0 -1.713 2.062 18.168 21 M_G90_00001 CZ3 C 0 -1.220 2.731 19.269 22 M_G90_00001 CH2 C 0 -0.136 3.610 19.145 23 M_G90_00001 CZ2 C 0 0.471 3.831 17.939 24 M_G90_00001 CE2 C 0 -0.033 3.159 16.830 25 M_G90_00001 NE1 N 0 0.365 3.197 15.517 26 M_G90_00001 CD1 C 0 -0.434 2.352 14.794 27 M_G90_00001 H8 H 0 0.377 3.678 7.791 28 M_G90_00001 H11 H 0 -0.870 -0.904 7.979 29 M_G90_00001 H10 H 0 -0.950 0.257 5.927 30 M_G90_00001 H9 H 0 -0.382 2.570 5.833 31 M_G90_00001 H51C H 0 -0.168 -1.832 9.883 32 M_G90_00001 H52C H 0 -1.606 -1.218 10.299 33 M_G90_00001 H4 H 0 -0.720 -2.526 12.083 34 M_G90_00001 H1 H 0 1.422 -2.490 12.391 35 M_G90_00001 H31C H 0 -2.128 -0.728 12.713 36 M_G90_00001 H32C H 0 -0.867 0.277 12.700 37 M_G90_00001 H H 0 -0.088 -0.526 14.577 38 M_G90_00001 H11C H 0 -2.070 -0.958 17.380 39 M_G90_00001 H12C H 0 -0.524 -0.507 16.857 40 M_G90_00001 H13C H 0 -1.122 -2.117 16.723 41 M_G90_00001 H21C H 0 -2.914 -2.567 14.953 42 M_G90_00001 H22C H 0 -3.652 -1.329 14.027 43 M_G90_00001 H23C H 0 -3.853 -1.561 15.690 44 M_G90_00001 HB1C H 0 -3.180 0.860 15.838 45 M_G90_00001 HB2C H 0 -2.710 0.940 14.295 46 M_G90_00001 HD1 H 0 -0.335 2.214 13.813 47 M_G90_00001 HE3 H 0 -2.464 1.436 18.251 48 M_G90_00001 HZ3 H 0 -1.635 2.563 20.156 49 M_G90_00001 HH2 H 0 0.190 4.109 19.955 50 M_G90_00001 HZ2 H 0 1.231 4.467 17.849 51 M_G90_00001 HE1 H 0 1.106 3.726 15.181 52 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_G90_00001 N1 C12 TRIP 1 M_G90_00001 C12 C7 SING 2 M_G90_00001 C7 C6 SING 3 M_G90_00001 C7 C8 DOUB 4 M_G90_00001 C6 C11 DOUB 5 M_G90_00001 C6 O2 SING 6 M_G90_00001 C11 C10 SING 7 M_G90_00001 C10 C9 DOUB 8 M_G90_00001 C9 C8 SING 9 M_G90_00001 O2 C5 SING 10 M_G90_00001 C5 C4 SING 11 M_G90_00001 C4 O1 SING 12 M_G90_00001 C4 C3 SING 13 M_G90_00001 C3 N SING 14 M_G90_00001 N CA SING 15 M_G90_00001 CA C1 SING 16 M_G90_00001 CA C2 SING 17 M_G90_00001 CA CB SING 18 M_G90_00001 CB CG SING 19 M_G90_00001 CG CD2 SING 20 M_G90_00001 CG CD1 DOUB 21 M_G90_00001 CD2 CE3 SING 22 M_G90_00001 CD2 CE2 DOUB 23 M_G90_00001 CE3 CZ3 DOUB 24 M_G90_00001 CZ3 CH2 SING 25 M_G90_00001 CH2 CZ2 DOUB 26 M_G90_00001 CZ2 CE2 SING 27 M_G90_00001 CE2 NE1 SING 28 M_G90_00001 NE1 CD1 SING 29 M_G90_00001 C8 H8 SING 30 M_G90_00001 C11 H11 SING 31 M_G90_00001 C10 H10 SING 32 M_G90_00001 C9 H9 SING 33 M_G90_00001 C5 H51C SING 34 M_G90_00001 C5 H52C SING 35 M_G90_00001 C4 H4 SING 36 M_G90_00001 O1 H1 SING 37 M_G90_00001 C3 H31C SING 38 M_G90_00001 C3 H32C SING 39 M_G90_00001 N H SING 40 M_G90_00001 C1 H11C SING 41 M_G90_00001 C1 H12C SING 42 M_G90_00001 C1 H13C SING 43 M_G90_00001 C2 H21C SING 44 M_G90_00001 C2 H22C SING 45 M_G90_00001 C2 H23C SING 46 M_G90_00001 CB HB1C SING 47 M_G90_00001 CB HB2C SING 48 M_G90_00001 CD1 HD1 SING 49 M_G90_00001 CE3 HE3 SING 50 M_G90_00001 CZ3 HZ3 SING 51 M_G90_00001 CH2 HH2 SING 52 M_G90_00001 CZ2 HZ2 SING 53 M_G90_00001 NE1 HE1 SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_G90_00001 SMILES 'CC(C)(Cc1c[nH]c2c1cccc2)NCC(COc3ccccc3C#N)O' M_G90_00001 SMILES_CANONICAL 'CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccccc3C#N)O' M_G90_00001 InChI ;InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3/t18-/m0/s1 ; M_G90_00001 InChIKey FBMYKMYQHCBIGU-SFHVURJKSA-N # _pdbx_chem_comp_model_audit.model_id M_G90_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_G9A_00001 # _pdbx_chem_comp_model.id M_G9A_00001 _pdbx_chem_comp_model.comp_id G9A # _pdbx_chem_comp_model_reference.model_id M_G9A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KAXRIM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_G9A_00001 experiment_temperature 293.0 M_G9A_00001 publication_doi 10.1021/cg200681s M_G9A_00001 r_factor 5.72 M_G9A_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_G9A_00001 O2 O 0 9.095 -4.480 -1.259 1 M_G9A_00001 C4 C 0 8.286 -5.016 -2.006 2 M_G9A_00001 O1 O 0 8.177 -4.740 -3.275 3 M_G9A_00001 C1 C 0 7.331 -6.064 -1.539 4 M_G9A_00001 C2 C 0 6.191 -5.430 -0.924 5 M_G9A_00001 C3 C 0 4.966 -5.382 -1.389 6 M_G9A_00001 C5 C 0 3.849 -4.628 -0.749 7 M_G9A_00001 O4 O 0 2.916 -4.283 -1.386 8 M_G9A_00001 O3 O 0 4.042 -4.303 0.508 9 M_G9A_00001 H1 H 0 8.717 -4.155 -3.474 10 M_G9A_00001 H2 H 0 7.768 -6.647 -0.898 11 M_G9A_00001 H3 H 0 7.041 -6.604 -2.292 12 M_G9A_00001 H4 H 0 6.343 -5.007 -0.110 13 M_G9A_00001 H5 H 0 4.781 -5.851 -2.171 14 M_G9A_00001 H6 H 0 3.389 -3.895 0.788 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_G9A_00001 O4 C5 DOUB 1 M_G9A_00001 C1 C2 SING 2 M_G9A_00001 C1 C4 SING 3 M_G9A_00001 C3 C2 DOUB 4 M_G9A_00001 C3 C5 SING 5 M_G9A_00001 C5 O3 SING 6 M_G9A_00001 C4 O2 DOUB 7 M_G9A_00001 C4 O1 SING 8 M_G9A_00001 O1 H1 SING 9 M_G9A_00001 C1 H2 SING 10 M_G9A_00001 C1 H3 SING 11 M_G9A_00001 C2 H4 SING 12 M_G9A_00001 C3 H5 SING 13 M_G9A_00001 O3 H6 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_G9A_00001 SMILES 'C(C=CC(=O)O)C(=O)O' M_G9A_00001 SMILES_CANONICAL 'C(/C=C/C(=O)O)C(=O)O' M_G9A_00001 InChI 'InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+' M_G9A_00001 InChIKey XVOUMQNXTGKGMA-OWOJBTEDSA-N # _pdbx_chem_comp_model_audit.model_id M_G9A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GA2_00001 # _pdbx_chem_comp_model.id M_GA2_00001 _pdbx_chem_comp_model.comp_id GA2 # _pdbx_chem_comp_model_reference.model_id M_GA2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UGIVAI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GA2_00001 experiment_temperature 293.0 M_GA2_00001 publication_doi 10.2116/xraystruct.25.51 M_GA2_00001 r_factor 5.61 M_GA2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GA2_00001 N1 N 0 0.679 5.296 0.570 1 M_GA2_00001 C2 C 0 1.519 4.931 1.589 2 M_GA2_00001 C4 C 0 1.811 7.098 2.039 3 M_GA2_00001 C8 C 0 1.628 9.279 1.977 4 M_GA2_00001 "C4'" C 0 2.655 7.293 7.153 5 M_GA2_00001 "O4'" O 0 3.559 6.885 8.212 6 M_GA2_00001 "C3'" C 0 3.887 5.788 5.260 7 M_GA2_00001 "O3'" O 0 2.827 4.983 5.181 8 M_GA2_00001 "C2'" C 0 3.436 7.198 5.807 9 M_GA2_00001 "O1'" O 0 2.512 7.799 4.861 10 M_GA2_00001 "C1'" C 0 3.224 8.312 3.741 11 M_GA2_00001 N9 N 0 2.250 8.259 2.635 12 M_GA2_00001 N3 N 0 2.155 5.835 2.376 13 M_GA2_00001 N2 N 0 1.722 3.613 1.811 14 M_GA2_00001 C6 C 0 0.321 6.577 0.213 15 M_GA2_00001 O6 O 0 -0.431 6.754 -0.766 16 M_GA2_00001 C5 C 0 0.972 7.561 1.039 17 M_GA2_00001 N7 N 0 0.824 8.928 1.006 18 M_GA2_00001 HN1 H 0 0.265 4.570 0.093 19 M_GA2_00001 H8 H 0 1.780 10.196 2.263 20 M_GA2_00001 "H4'1" H 0 2.426 8.146 7.295 21 M_GA2_00001 "H4'2" H 0 1.940 6.685 7.103 22 M_GA2_00001 "HO4'" H 0 3.034 6.605 8.781 23 M_GA2_00001 "H3'1" H 0 4.385 5.374 5.989 24 M_GA2_00001 "H3'2" H 0 4.338 5.829 4.505 25 M_GA2_00001 "HO3'" H 0 2.378 5.138 4.818 26 M_GA2_00001 "H2'" H 0 4.220 7.697 5.859 27 M_GA2_00001 "H1'1" H 0 4.012 7.802 3.558 28 M_GA2_00001 "H1'2" H 0 3.483 9.218 3.887 29 M_GA2_00001 HN21 H 0 2.325 3.316 2.505 30 M_GA2_00001 HN22 H 0 1.282 2.944 1.288 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GA2_00001 N1 C2 SING 1 M_GA2_00001 N1 C6 SING 2 M_GA2_00001 N1 HN1 SING 3 M_GA2_00001 C2 N3 DOUB 4 M_GA2_00001 C2 N2 SING 5 M_GA2_00001 C4 N9 SING 6 M_GA2_00001 C4 N3 SING 7 M_GA2_00001 C4 C5 DOUB 8 M_GA2_00001 C8 N9 SING 9 M_GA2_00001 C8 N7 DOUB 10 M_GA2_00001 C8 H8 SING 11 M_GA2_00001 "C4'" "O4'" SING 12 M_GA2_00001 "C4'" "C2'" SING 13 M_GA2_00001 "C4'" "H4'1" SING 14 M_GA2_00001 "C4'" "H4'2" SING 15 M_GA2_00001 "O4'" "HO4'" SING 16 M_GA2_00001 "C3'" "O3'" SING 17 M_GA2_00001 "C3'" "C2'" SING 18 M_GA2_00001 "C3'" "H3'1" SING 19 M_GA2_00001 "C3'" "H3'2" SING 20 M_GA2_00001 "O3'" "HO3'" SING 21 M_GA2_00001 "C2'" "O1'" SING 22 M_GA2_00001 "C2'" "H2'" SING 23 M_GA2_00001 "O1'" "C1'" SING 24 M_GA2_00001 "C1'" N9 SING 25 M_GA2_00001 "C1'" "H1'1" SING 26 M_GA2_00001 "C1'" "H1'2" SING 27 M_GA2_00001 N2 HN21 SING 28 M_GA2_00001 N2 HN22 SING 29 M_GA2_00001 C6 O6 DOUB 30 M_GA2_00001 C6 C5 SING 31 M_GA2_00001 C5 N7 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GA2_00001 SMILES 'c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N' M_GA2_00001 SMILES_CANONICAL 'c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N' M_GA2_00001 InChI ;InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) ; M_GA2_00001 InChIKey IRSCQMHQWWYFCW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GA2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GA3_00001 # _pdbx_chem_comp_model.id M_GA3_00001 _pdbx_chem_comp_model.comp_id GA3 # _pdbx_chem_comp_model_reference.model_id M_GA3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BUWZAU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GA3_00001 experiment_temperature 295.0 M_GA3_00001 publication_doi 10.1039/p19830001653 M_GA3_00001 r_factor 8.4 M_GA3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GA3_00001 O71 O 0 10.819 7.681 5.599 1 M_GA3_00001 C7 C 0 11.919 8.273 5.208 2 M_GA3_00001 O72 O 0 12.950 8.182 5.774 3 M_GA3_00001 C6 C 0 11.723 8.974 3.876 4 M_GA3_00001 C5 C 0 12.721 10.117 3.661 5 M_GA3_00001 C8 C 0 11.918 8.035 2.660 6 M_GA3_00001 C15 C 0 12.805 6.779 2.890 7 M_GA3_00001 C16 C 0 12.452 5.892 1.717 8 M_GA3_00001 C17 C 0 13.063 4.782 1.369 9 M_GA3_00001 C13 C 0 11.230 6.496 1.032 10 M_GA3_00001 C14 C 0 10.660 7.398 2.125 11 M_GA3_00001 O13 O 0 10.332 5.483 0.552 12 M_GA3_00001 C12 C 0 11.616 7.347 -0.181 13 M_GA3_00001 C11 C 0 11.907 8.788 0.201 14 M_GA3_00001 C9 C 0 12.581 8.905 1.564 15 M_GA3_00001 C10 C 0 12.716 10.282 2.142 16 M_GA3_00001 O92 O 0 11.411 11.037 1.967 17 M_GA3_00001 C1 C 0 13.785 11.194 1.688 18 M_GA3_00001 C2 C 0 14.091 12.252 2.456 19 M_GA3_00001 C3 C 0 13.449 12.535 3.779 20 M_GA3_00001 O31 O 0 14.404 12.450 4.817 21 M_GA3_00001 C4 C 0 12.272 11.533 4.089 22 M_GA3_00001 C18 C 0 11.769 11.670 5.536 23 M_GA3_00001 C19 C 0 11.201 11.813 3.080 24 M_GA3_00001 O91 O 0 10.289 12.552 3.140 25 M_GA3_00001 HO71 H 0 10.899 7.481 6.557 26 M_GA3_00001 H6 H 0 10.714 9.337 3.940 27 M_GA3_00001 H5 H 0 13.608 9.873 4.199 28 M_GA3_00001 H15 H 0 13.870 7.022 2.905 29 M_GA3_00001 H15A H 0 12.570 6.301 3.853 30 M_GA3_00001 H17 H 0 12.854 4.303 0.460 31 M_GA3_00001 H17A H 0 13.739 4.390 2.013 32 M_GA3_00001 H14 H 0 9.971 8.125 1.725 33 M_GA3_00001 H14A H 0 10.156 6.815 2.905 34 M_GA3_00001 HO13 H 0 9.862 5.253 1.323 35 M_GA3_00001 H12 H 0 10.845 7.317 -0.920 36 M_GA3_00001 H12A H 0 12.548 6.957 -0.633 37 M_GA3_00001 H11 H 0 12.483 9.283 -0.546 38 M_GA3_00001 H11A H 0 10.932 9.294 0.288 39 M_GA3_00001 H9 H 0 13.575 8.529 1.265 40 M_GA3_00001 H1 H 0 14.328 11.019 0.776 41 M_GA3_00001 H2 H 0 14.831 12.952 2.070 42 M_GA3_00001 H3 H 0 13.051 13.542 3.710 43 M_GA3_00001 HO31 H 0 14.765 13.313 4.831 44 M_GA3_00001 H18 H 0 10.954 10.965 5.694 45 M_GA3_00001 H18A H 0 11.369 12.679 5.665 46 M_GA3_00001 H18B H 0 12.548 11.511 6.240 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GA3_00001 O71 C7 SING 1 M_GA3_00001 C7 O72 DOUB 2 M_GA3_00001 C7 C6 SING 3 M_GA3_00001 C6 C5 SING 4 M_GA3_00001 C6 C8 SING 5 M_GA3_00001 C5 C10 SING 6 M_GA3_00001 C5 C4 SING 7 M_GA3_00001 C8 C15 SING 8 M_GA3_00001 C8 C14 SING 9 M_GA3_00001 C8 C9 SING 10 M_GA3_00001 C15 C16 SING 11 M_GA3_00001 C16 C17 DOUB 12 M_GA3_00001 C16 C13 SING 13 M_GA3_00001 C13 C14 SING 14 M_GA3_00001 C13 O13 SING 15 M_GA3_00001 C13 C12 SING 16 M_GA3_00001 C12 C11 SING 17 M_GA3_00001 C11 C9 SING 18 M_GA3_00001 C9 C10 SING 19 M_GA3_00001 C10 O92 SING 20 M_GA3_00001 C10 C1 SING 21 M_GA3_00001 O92 C19 SING 22 M_GA3_00001 C1 C2 DOUB 23 M_GA3_00001 C2 C3 SING 24 M_GA3_00001 C3 O31 SING 25 M_GA3_00001 C3 C4 SING 26 M_GA3_00001 C4 C18 SING 27 M_GA3_00001 C4 C19 SING 28 M_GA3_00001 C19 O91 DOUB 29 M_GA3_00001 O71 HO71 SING 30 M_GA3_00001 C6 H6 SING 31 M_GA3_00001 C5 H5 SING 32 M_GA3_00001 C15 H15 SING 33 M_GA3_00001 C15 H15A SING 34 M_GA3_00001 C17 H17 SING 35 M_GA3_00001 C17 H17A SING 36 M_GA3_00001 C14 H14 SING 37 M_GA3_00001 C14 H14A SING 38 M_GA3_00001 O13 HO13 SING 39 M_GA3_00001 C12 H12 SING 40 M_GA3_00001 C12 H12A SING 41 M_GA3_00001 C11 H11 SING 42 M_GA3_00001 C11 H11A SING 43 M_GA3_00001 C9 H9 SING 44 M_GA3_00001 C1 H1 SING 45 M_GA3_00001 C2 H2 SING 46 M_GA3_00001 C3 H3 SING 47 M_GA3_00001 O31 HO31 SING 48 M_GA3_00001 C18 H18 SING 49 M_GA3_00001 C18 H18A SING 50 M_GA3_00001 C18 H18B SING 51 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GA3_00001 SMILES 'CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O' M_GA3_00001 SMILES_CANONICAL ;C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O ; M_GA3_00001 InChI ;InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 ; M_GA3_00001 InChIKey IXORZMNAPKEEDV-OBDJNFEBSA-N # _pdbx_chem_comp_model_audit.model_id M_GA3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GA4_00001 # _pdbx_chem_comp_model.id M_GA4_00001 _pdbx_chem_comp_model.comp_id GA4 # _pdbx_chem_comp_model_reference.model_id M_GA4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SISZOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GA4_00001 experiment_temperature 193.0 M_GA4_00001 publication_doi 10.1107/S160053680706062X M_GA4_00001 r_factor 7.69 M_GA4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GA4_00001 C1 C 0 5.114 9.990 3.112 1 M_GA4_00001 C2 C 0 4.260 9.480 2.025 2 M_GA4_00001 C3 C 0 2.797 9.283 2.381 3 M_GA4_00001 O31 O 0 2.037 10.493 2.262 4 M_GA4_00001 C4 C 0 2.601 8.729 3.835 5 M_GA4_00001 C5 C 0 3.298 9.662 4.812 6 M_GA4_00001 C6 C 0 3.210 9.251 6.280 7 M_GA4_00001 C7 C 0 2.066 9.835 7.073 8 M_GA4_00001 O71 O 0 1.549 10.920 6.841 9 M_GA4_00001 O72 O 0 1.704 9.057 8.063 10 M_GA4_00001 C8 C 0 4.597 9.596 6.901 11 M_GA4_00001 C9 C 0 5.583 9.761 5.682 12 M_GA4_00001 C10 C 0 4.758 9.391 4.456 13 M_GA4_00001 C11 C 0 6.887 8.991 5.828 14 M_GA4_00001 C12 C 0 7.518 9.213 7.232 15 M_GA4_00001 C13 C 0 6.444 9.264 8.337 16 M_GA4_00001 C14 C 0 5.163 8.539 7.878 17 M_GA4_00001 C15 C 0 4.668 10.850 7.775 18 M_GA4_00001 C16 C 0 5.930 10.683 8.574 19 M_GA4_00001 C17 C 0 6.468 11.555 9.374 20 M_GA4_00001 C18 C 0 1.134 8.414 4.085 21 M_GA4_00001 C19 C 0 3.488 7.513 3.912 22 M_GA4_00001 O91 O 0 3.231 6.358 3.731 23 M_GA4_00001 O92 O 0 4.738 7.894 4.317 24 M_GA4_00001 H11 H 0 5.023 10.975 3.162 25 M_GA4_00001 H12 H 0 6.061 9.784 2.906 26 M_GA4_00001 H21 H 0 4.314 10.112 1.264 27 M_GA4_00001 H22 H 0 4.628 8.613 1.721 28 M_GA4_00001 H3 H 0 2.414 8.615 1.743 29 M_GA4_00001 HO3 H 0 2.523 11.098 1.939 30 M_GA4_00001 H5 H 0 3.044 10.620 4.670 31 M_GA4_00001 H6 H 0 3.112 8.257 6.305 32 M_GA4_00001 HO7 H 0 1.069 9.416 8.481 33 M_GA4_00001 H9 H 0 5.812 10.732 5.609 34 M_GA4_00001 H111 H 0 6.715 8.025 5.694 35 M_GA4_00001 H112 H 0 7.523 9.289 5.131 36 M_GA4_00001 H121 H 0 8.152 8.477 7.425 37 M_GA4_00001 H122 H 0 8.026 10.062 7.231 38 M_GA4_00001 H13 H 0 6.790 8.866 9.185 39 M_GA4_00001 H141 H 0 5.368 7.688 7.419 40 M_GA4_00001 H142 H 0 4.547 8.371 8.634 41 M_GA4_00001 H151 H 0 4.710 11.665 7.216 42 M_GA4_00001 H152 H 0 3.879 10.908 8.370 43 M_GA4_00001 H171 H 0 7.273 11.347 9.835 44 M_GA4_00001 H172 H 0 6.055 12.401 9.500 45 M_GA4_00001 H181 H 0 1.052 7.851 4.883 46 M_GA4_00001 H182 H 0 0.639 9.249 4.222 47 M_GA4_00001 H183 H 0 0.767 7.938 3.310 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GA4_00001 C1 C2 SING 1 M_GA4_00001 C1 C10 SING 2 M_GA4_00001 C1 H11 SING 3 M_GA4_00001 C1 H12 SING 4 M_GA4_00001 C2 C3 SING 5 M_GA4_00001 C2 H21 SING 6 M_GA4_00001 C2 H22 SING 7 M_GA4_00001 C3 O31 SING 8 M_GA4_00001 C3 C4 SING 9 M_GA4_00001 C3 H3 SING 10 M_GA4_00001 O31 HO3 SING 11 M_GA4_00001 C4 C5 SING 12 M_GA4_00001 C4 C18 SING 13 M_GA4_00001 C4 C19 SING 14 M_GA4_00001 C5 C6 SING 15 M_GA4_00001 C5 C10 SING 16 M_GA4_00001 C5 H5 SING 17 M_GA4_00001 C6 C7 SING 18 M_GA4_00001 C6 C8 SING 19 M_GA4_00001 C6 H6 SING 20 M_GA4_00001 C7 O71 DOUB 21 M_GA4_00001 C7 O72 SING 22 M_GA4_00001 O72 HO7 SING 23 M_GA4_00001 C8 C9 SING 24 M_GA4_00001 C8 C14 SING 25 M_GA4_00001 C8 C15 SING 26 M_GA4_00001 C9 C10 SING 27 M_GA4_00001 C9 C11 SING 28 M_GA4_00001 C9 H9 SING 29 M_GA4_00001 C10 O92 SING 30 M_GA4_00001 C11 C12 SING 31 M_GA4_00001 C11 H111 SING 32 M_GA4_00001 C11 H112 SING 33 M_GA4_00001 C12 C13 SING 34 M_GA4_00001 C12 H121 SING 35 M_GA4_00001 C12 H122 SING 36 M_GA4_00001 C13 C14 SING 37 M_GA4_00001 C13 C16 SING 38 M_GA4_00001 C13 H13 SING 39 M_GA4_00001 C14 H141 SING 40 M_GA4_00001 C14 H142 SING 41 M_GA4_00001 C15 C16 SING 42 M_GA4_00001 C15 H151 SING 43 M_GA4_00001 C15 H152 SING 44 M_GA4_00001 C16 C17 DOUB 45 M_GA4_00001 C17 H171 SING 46 M_GA4_00001 C17 H172 SING 47 M_GA4_00001 C18 H181 SING 48 M_GA4_00001 C18 H182 SING 49 M_GA4_00001 C18 H183 SING 50 M_GA4_00001 C19 O91 DOUB 51 M_GA4_00001 C19 O92 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GA4_00001 SMILES 'CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O' M_GA4_00001 SMILES_CANONICAL ;C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O ; M_GA4_00001 InChI ;InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 ; M_GA4_00001 InChIKey RSQSQJNRHICNNH-NFMPGMCNSA-N # _pdbx_chem_comp_model_audit.model_id M_GA4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GAE_00001 # _pdbx_chem_comp_model.id M_GAE_00001 _pdbx_chem_comp_model.comp_id GAE # _pdbx_chem_comp_model_reference.model_id M_GAE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIVTUV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GAE_00001 experiment_temperature 126.0 M_GAE_00001 publication_doi '10.1016/S0008-6215(00)81790-5' M_GAE_00001 r_factor 3.4 M_GAE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GAE_00001 O6A O 0 3.850 1.071 3.135 1 M_GAE_00001 C6 C 0 3.120 1.877 2.408 2 M_GAE_00001 O6B O 0 3.228 3.078 2.374 3 M_GAE_00001 C5 C 0 2.124 1.119 1.558 4 M_GAE_00001 O5 O 0 1.213 2.036 0.986 5 M_GAE_00001 C4 C 0 2.917 0.340 0.497 6 M_GAE_00001 O4 O 0 3.818 1.164 -0.212 7 M_GAE_00001 C3 C 0 1.983 -0.340 -0.497 8 M_GAE_00001 O3 O 0 1.082 -1.164 0.212 9 M_GAE_00001 C2 C 0 2.776 -1.119 -1.558 10 M_GAE_00001 C1 C 0 1.780 -1.877 -2.408 11 M_GAE_00001 O1A O 0 1.672 -3.078 -2.374 12 M_GAE_00001 O1B O 0 1.050 -1.071 -3.135 13 M_GAE_00001 O2 O 0 3.687 -2.036 -0.986 14 M_GAE_00001 HO6A H 0 4.471 1.540 3.591 15 M_GAE_00001 H5 H 0 1.674 0.512 2.144 16 M_GAE_00001 HO5 H 0 0.496 1.669 0.676 17 M_GAE_00001 H4 H 0 3.448 -0.345 0.954 18 M_GAE_00001 HO4 H 0 3.481 1.801 -0.514 19 M_GAE_00001 H3 H 0 1.452 0.345 -0.954 20 M_GAE_00001 HO3 H 0 1.419 -1.801 0.514 21 M_GAE_00001 H2 H 0 3.226 -0.512 -2.144 22 M_GAE_00001 HO1B H 0 0.429 -1.540 -3.591 23 M_GAE_00001 HO2 H 0 4.404 -1.669 -0.676 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GAE_00001 C6 O6A SING 1 M_GAE_00001 O6A HO6A SING 2 M_GAE_00001 O6B C6 DOUB 3 M_GAE_00001 C6 C5 SING 4 M_GAE_00001 C4 C5 SING 5 M_GAE_00001 O5 C5 SING 6 M_GAE_00001 C5 H5 SING 7 M_GAE_00001 O5 HO5 SING 8 M_GAE_00001 O4 C4 SING 9 M_GAE_00001 C4 C3 SING 10 M_GAE_00001 C4 H4 SING 11 M_GAE_00001 O4 HO4 SING 12 M_GAE_00001 O3 C3 SING 13 M_GAE_00001 C2 C3 SING 14 M_GAE_00001 C3 H3 SING 15 M_GAE_00001 O3 HO3 SING 16 M_GAE_00001 O2 C2 SING 17 M_GAE_00001 C2 C1 SING 18 M_GAE_00001 C2 H2 SING 19 M_GAE_00001 O1A C1 DOUB 20 M_GAE_00001 C1 O1B SING 21 M_GAE_00001 O1B HO1B SING 22 M_GAE_00001 O2 HO2 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GAE_00001 SMILES 'C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O' M_GAE_00001 SMILES_CANONICAL '[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O' M_GAE_00001 InChI ;InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- ; M_GAE_00001 InChIKey DSLZVSRJTYRBFB-DUHBMQHGSA-N # _pdbx_chem_comp_model_audit.model_id M_GAE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GAI_00001 # _pdbx_chem_comp_model.id M_GAI_00001 _pdbx_chem_comp_model.comp_id GAI # _pdbx_chem_comp_model_reference.model_id M_GAI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUSCIE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GAI_00001 experiment_temperature 200.0 M_GAI_00001 publication_doi 10.1107/S1600536810025043 M_GAI_00001 r_factor 1.85 M_GAI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GAI_00001 C C 0 9.071 4.112 3.110 1 M_GAI_00001 N1 N 0 10.164 3.950 2.451 2 M_GAI_00001 N2 N 0 7.893 3.716 2.560 3 M_GAI_00001 N3 N 0 9.057 4.626 4.326 4 M_GAI_00001 HN1 H 0 10.074 3.782 1.674 5 M_GAI_00001 HN21 H 0 7.166 3.827 3.058 6 M_GAI_00001 HN22 H 0 7.847 3.392 1.781 7 M_GAI_00001 HN31 H 0 9.834 4.989 4.678 8 M_GAI_00001 HN32 H 0 8.261 4.683 4.689 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GAI_00001 C N1 DOUB 1 M_GAI_00001 C N2 SING 2 M_GAI_00001 C N3 SING 3 M_GAI_00001 N1 HN1 SING 4 M_GAI_00001 N2 HN21 SING 5 M_GAI_00001 N2 HN22 SING 6 M_GAI_00001 N3 HN31 SING 7 M_GAI_00001 N3 HN32 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GAI_00001 SMILES 'C(=N)(N)N' M_GAI_00001 SMILES_CANONICAL 'C(=N)(N)N' M_GAI_00001 InChI 'InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)' M_GAI_00001 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GAI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GAL_00001 # _pdbx_chem_comp_model.id M_GAL_00001 _pdbx_chem_comp_model.comp_id GAL # _pdbx_chem_comp_model_reference.model_id M_GAL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BDGLOS01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GAL_00001 experiment_temperature 295.0 M_GAL_00001 publication_doi 10.1107/S0567740875008333 M_GAL_00001 r_factor 3.0 M_GAL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GAL_00001 C1 C 0 4.461 -1.399 -1.757 1 M_GAL_00001 C2 C 0 5.292 -0.308 -2.413 2 M_GAL_00001 C3 C 0 5.020 -0.296 -3.915 3 M_GAL_00001 C4 C 0 5.205 -1.689 -4.512 4 M_GAL_00001 C5 C 0 4.303 -2.662 -3.746 5 M_GAL_00001 C6 C 0 4.423 -4.093 -4.219 6 M_GAL_00001 O1 O 0 4.814 -1.519 -0.414 7 M_GAL_00001 O2 O 0 4.920 0.966 -1.888 8 M_GAL_00001 O3 O 0 5.826 0.653 -4.596 9 M_GAL_00001 O4 O 0 6.573 -2.086 -4.399 10 M_GAL_00001 O5 O 0 4.696 -2.653 -2.363 11 M_GAL_00001 O6 O 0 3.619 -4.949 -3.403 12 M_GAL_00001 H1 H 0 3.505 -1.189 -1.871 13 M_GAL_00001 H2 H 0 6.201 -0.466 -2.210 14 M_GAL_00001 H3 H 0 4.138 -0.062 -4.035 15 M_GAL_00001 H4 H 0 4.872 -1.655 -5.429 16 M_GAL_00001 H5 H 0 3.391 -2.401 -3.827 17 M_GAL_00001 H61 H 0 4.088 -4.119 -5.160 18 M_GAL_00001 H62 H 0 5.277 -4.328 -4.251 19 M_GAL_00001 HO1 H 0 4.088 -2.036 0.000 20 M_GAL_00001 HO2 H 0 5.391 1.150 -1.132 21 M_GAL_00001 HO3 H 0 6.365 1.119 -4.004 22 M_GAL_00001 HO4 H 0 6.720 -2.494 -5.221 23 M_GAL_00001 HO6 H 0 4.227 -5.448 -2.888 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GAL_00001 C1 C2 SING 1 M_GAL_00001 C1 O1 SING 2 M_GAL_00001 C1 O5 SING 3 M_GAL_00001 C1 H1 SING 4 M_GAL_00001 C2 C3 SING 5 M_GAL_00001 C2 O2 SING 6 M_GAL_00001 C2 H2 SING 7 M_GAL_00001 C3 C4 SING 8 M_GAL_00001 C3 O3 SING 9 M_GAL_00001 C3 H3 SING 10 M_GAL_00001 C4 C5 SING 11 M_GAL_00001 C4 O4 SING 12 M_GAL_00001 C4 H4 SING 13 M_GAL_00001 C5 C6 SING 14 M_GAL_00001 C5 O5 SING 15 M_GAL_00001 C5 H5 SING 16 M_GAL_00001 C6 O6 SING 17 M_GAL_00001 C6 H61 SING 18 M_GAL_00001 C6 H62 SING 19 M_GAL_00001 O1 HO1 SING 20 M_GAL_00001 O2 HO2 SING 21 M_GAL_00001 O3 HO3 SING 22 M_GAL_00001 O4 HO4 SING 23 M_GAL_00001 O6 HO6 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GAL_00001 SMILES 'C(C1C(C(C(C(O1)O)O)O)O)O' M_GAL_00001 SMILES_CANONICAL 'C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O' M_GAL_00001 InChI 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1' M_GAL_00001 InChIKey WQZGKKKJIJFFOK-FPRJBGLDSA-N # _pdbx_chem_comp_model_audit.model_id M_GAL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GBJ_00001 # _pdbx_chem_comp_model.id M_GBJ_00001 _pdbx_chem_comp_model.comp_id GBJ # _pdbx_chem_comp_model_reference.model_id M_GBJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEDHAJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GBJ_00001 experiment_temperature 293.0 M_GBJ_00001 publication_doi 10.1107/S1600536812048647 M_GBJ_00001 r_factor 4.64 M_GBJ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GBJ_00001 C1 C 0 6.156 6.439 6.418 1 M_GBJ_00001 C2 C 0 5.842 6.768 4.972 2 M_GBJ_00001 C3 C 0 7.079 7.072 4.194 3 M_GBJ_00001 C4 C 0 7.100 7.993 3.247 4 M_GBJ_00001 C5 C 0 5.923 8.796 2.985 5 M_GBJ_00001 C6 C 0 4.878 8.738 3.898 6 M_GBJ_00001 C7 C 0 3.762 9.521 3.766 7 M_GBJ_00001 C8 C 0 3.673 10.384 2.685 8 M_GBJ_00001 C9 C 0 4.679 10.484 1.739 9 M_GBJ_00001 C10 C 0 5.795 9.680 1.907 10 M_GBJ_00001 O1 O 0 6.877 9.727 1.064 11 M_GBJ_00001 C11 C 0 6.844 10.671 -0.025 12 M_GBJ_00001 C12 C 0 6.061 11.925 0.313 13 M_GBJ_00001 C13 C 0 4.630 11.490 0.626 14 M_GBJ_00001 C14 C 0 6.194 12.983 -0.750 15 M_GBJ_00001 C15 C 0 5.246 13.220 -1.736 16 M_GBJ_00001 C16 C 0 5.392 14.211 -2.692 17 M_GBJ_00001 C17 C 0 6.517 15.005 -2.676 18 M_GBJ_00001 C18 C 0 7.482 14.810 -1.709 19 M_GBJ_00001 C19 C 0 7.325 13.806 -0.770 20 M_GBJ_00001 O2 O 0 8.268 13.565 0.193 21 M_GBJ_00001 O3 O 0 6.737 16.003 -3.576 22 M_GBJ_00001 O4 O 0 4.994 7.959 5.031 23 M_GBJ_00001 C20 C 0 5.023 5.670 4.302 24 M_GBJ_00001 H1 H 0 6.667 7.154 6.805 25 M_GBJ_00001 H2 H 0 6.663 5.624 6.458 26 M_GBJ_00001 H3 H 0 5.337 6.329 6.906 27 M_GBJ_00001 H4 H 0 7.858 6.600 4.382 28 M_GBJ_00001 H6 H 0 7.872 8.125 2.745 29 M_GBJ_00001 H8 H 0 3.076 9.475 4.393 30 M_GBJ_00001 H9 H 0 2.913 10.912 2.592 31 M_GBJ_00001 H10 H 0 6.442 10.247 -0.801 32 M_GBJ_00001 H11 H 0 7.752 10.919 -0.259 33 M_GBJ_00001 H12 H 0 6.441 12.292 1.138 34 M_GBJ_00001 H13 H 0 4.223 11.096 -0.160 35 M_GBJ_00001 H14 H 0 4.100 12.257 0.893 36 M_GBJ_00001 H15 H 0 4.482 12.691 -1.755 37 M_GBJ_00001 H16 H 0 4.736 14.338 -3.339 38 M_GBJ_00001 H17 H 0 8.238 15.351 -1.690 39 M_GBJ_00001 H18 H 0 8.758 14.193 0.280 40 M_GBJ_00001 H19 H 0 6.154 16.049 -4.148 41 M_GBJ_00001 H20 H 0 4.805 5.936 3.407 42 M_GBJ_00001 H21 H 0 5.535 4.858 4.279 43 M_GBJ_00001 H22 H 0 4.215 5.526 4.799 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GBJ_00001 C20 C2 SING 1 M_GBJ_00001 C1 C2 SING 2 M_GBJ_00001 C2 C3 SING 3 M_GBJ_00001 C2 O4 SING 4 M_GBJ_00001 C3 C4 DOUB 5 M_GBJ_00001 O4 C6 SING 6 M_GBJ_00001 C6 C7 SING 7 M_GBJ_00001 C6 C5 DOUB 8 M_GBJ_00001 C4 C5 SING 9 M_GBJ_00001 C7 C8 DOUB 10 M_GBJ_00001 C5 C10 SING 11 M_GBJ_00001 C8 C9 SING 12 M_GBJ_00001 C10 C9 DOUB 13 M_GBJ_00001 C10 O1 SING 14 M_GBJ_00001 C9 C13 SING 15 M_GBJ_00001 O1 C11 SING 16 M_GBJ_00001 C11 C12 SING 17 M_GBJ_00001 C13 C12 SING 18 M_GBJ_00001 C12 C14 SING 19 M_GBJ_00001 C14 C15 SING 20 M_GBJ_00001 C14 C19 DOUB 21 M_GBJ_00001 O2 C19 SING 22 M_GBJ_00001 C15 C16 DOUB 23 M_GBJ_00001 C19 C18 SING 24 M_GBJ_00001 C16 C17 SING 25 M_GBJ_00001 C18 C17 DOUB 26 M_GBJ_00001 C17 O3 SING 27 M_GBJ_00001 C1 H1 SING 28 M_GBJ_00001 C1 H2 SING 29 M_GBJ_00001 C1 H3 SING 30 M_GBJ_00001 C3 H4 SING 31 M_GBJ_00001 C4 H6 SING 32 M_GBJ_00001 C7 H8 SING 33 M_GBJ_00001 C8 H9 SING 34 M_GBJ_00001 C11 H10 SING 35 M_GBJ_00001 C11 H11 SING 36 M_GBJ_00001 C12 H12 SING 37 M_GBJ_00001 C13 H13 SING 38 M_GBJ_00001 C13 H14 SING 39 M_GBJ_00001 C15 H15 SING 40 M_GBJ_00001 C16 H16 SING 41 M_GBJ_00001 C18 H17 SING 42 M_GBJ_00001 O2 H18 SING 43 M_GBJ_00001 O3 H19 SING 44 M_GBJ_00001 C20 H20 SING 45 M_GBJ_00001 C20 H21 SING 46 M_GBJ_00001 C20 H22 SING 47 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GBJ_00001 SMILES 'CC1(C=Cc2c(ccc3c2OCC(C3)c4ccc(cc4O)O)O1)C' M_GBJ_00001 SMILES_CANONICAL 'CC1(C=Cc2c(ccc3c2OC[C@H](C3)c4ccc(cc4O)O)O1)C' M_GBJ_00001 InChI ;InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 ; M_GBJ_00001 InChIKey LBQIJVLKGVZRIW-ZDUSSCGKSA-N # _pdbx_chem_comp_model_audit.model_id M_GBJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GBL_00001 # _pdbx_chem_comp_model.id M_GBL_00001 _pdbx_chem_comp_model.comp_id GBL # _pdbx_chem_comp_model_reference.model_id M_GBL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BICGUP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GBL_00001 experiment_temperature 295.0 M_GBL_00001 publication_doi 10.1039/a808240e M_GBL_00001 r_factor 3.8 M_GBL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GBL_00001 CA C 0 2.037 4.269 15.314 1 M_GBL_00001 C C 0 2.878 4.908 14.329 2 M_GBL_00001 O O 0 3.144 4.572 13.198 3 M_GBL_00001 CB C 0 1.952 5.215 16.434 4 M_GBL_00001 CG C 0 3.044 6.111 16.265 5 M_GBL_00001 OD O 0 3.433 5.966 14.856 6 M_GBL_00001 HAC1 H 0 1.169 4.104 14.954 7 M_GBL_00001 HAC2 H 0 2.418 3.451 15.602 8 M_GBL_00001 HBC1 H 0 2.016 4.752 17.259 9 M_GBL_00001 HBC2 H 0 1.122 5.686 16.401 10 M_GBL_00001 HGC1 H 0 2.777 7.005 16.449 11 M_GBL_00001 HGC2 H 0 3.764 5.872 16.837 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GBL_00001 CA C SING 1 M_GBL_00001 CA CB SING 2 M_GBL_00001 CA HAC1 SING 3 M_GBL_00001 CA HAC2 SING 4 M_GBL_00001 C O DOUB 5 M_GBL_00001 C OD SING 6 M_GBL_00001 CB CG SING 7 M_GBL_00001 CB HBC1 SING 8 M_GBL_00001 CB HBC2 SING 9 M_GBL_00001 CG OD SING 10 M_GBL_00001 CG HGC1 SING 11 M_GBL_00001 CG HGC2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GBL_00001 SMILES 'C1CC(=O)OC1' M_GBL_00001 SMILES_CANONICAL 'C1CC(=O)OC1' M_GBL_00001 InChI InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 M_GBL_00001 InChIKey YEJRWHAVMIAJKC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GBL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GB_00001 # _pdbx_chem_comp_model.id M_GB_00001 _pdbx_chem_comp_model.comp_id GB # _pdbx_chem_comp_model_reference.model_id M_GB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZBGY01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GB_00001 experiment_temperature 200.0 M_GB_00001 publication_doi 10.1107/S1600536814003572 M_GB_00001 r_factor 2.8 M_GB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GB_00001 P1 P 0 4.297 2.073 5.758 1 M_GB_00001 O1 O 0 3.728 2.450 7.143 2 M_GB_00001 O2 O 0 5.719 1.604 5.820 3 M_GB_00001 C1 C 0 3.192 0.830 5.186 4 M_GB_00001 HO1 H 0 4.178 3.145 7.625 5 M_GB_00001 H1 H 0 3.440 0.567 4.275 6 M_GB_00001 H2 H 0 2.276 1.180 5.188 7 M_GB_00001 H3 H 0 3.245 0.050 5.777 8 M_GB_00001 O3 O 0 4.167 3.303 4.833 9 M_GB_00001 HO3 H 0 4.956 3.672 4.435 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GB_00001 P1 O1 SING 1 M_GB_00001 P1 O2 DOUB 2 M_GB_00001 P1 C1 SING 3 M_GB_00001 O1 HO1 SING 4 M_GB_00001 C1 H1 SING 5 M_GB_00001 C1 H2 SING 6 M_GB_00001 C1 H3 SING 7 M_GB_00001 O3 P1 SING 8 M_GB_00001 O3 HO3 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GB_00001 SMILES 'CP(=O)(O)O' M_GB_00001 SMILES_CANONICAL 'CP(=O)(O)O' M_GB_00001 InChI 'InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)' M_GB_00001 InChIKey YACKEPLHDIMKIO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GCO_00001 # _pdbx_chem_comp_model.id M_GCO_00001 _pdbx_chem_comp_model.comp_id GCO # _pdbx_chem_comp_model_reference.model_id M_GCO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CAKZAP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GCO_00001 experiment_temperature 295.0 M_GCO_00001 publication_doi '10.1016/0008-6215(83)88403-1' M_GCO_00001 r_factor 5.0 M_GCO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GCO_00001 C1 C 0 2.280 2.776 0.225 1 M_GCO_00001 C2 C 0 3.000 2.646 -1.102 2 M_GCO_00001 C3 C 0 2.239 3.384 -2.206 3 M_GCO_00001 C4 C 0 0.949 2.710 -2.615 4 M_GCO_00001 C5 C 0 0.100 3.601 -3.523 5 M_GCO_00001 C6 C 0 -1.168 2.948 -4.026 6 M_GCO_00001 O11 O 0 2.474 3.688 1.011 7 M_GCO_00001 O12 O 0 1.395 1.829 0.437 8 M_GCO_00001 O2 O 0 4.289 3.242 -0.997 9 M_GCO_00001 O3 O 0 3.020 3.442 -3.382 10 M_GCO_00001 O4 O 0 1.244 1.471 -3.266 11 M_GCO_00001 O5 O 0 -0.292 4.758 -2.789 12 M_GCO_00001 O6 O 0 -1.811 3.779 -4.989 13 M_GCO_00001 H2 H 0 3.065 1.756 -1.364 14 M_GCO_00001 H3 H 0 2.096 4.214 -1.860 15 M_GCO_00001 H4 H 0 0.418 2.556 -1.860 16 M_GCO_00001 H5 H 0 0.618 3.874 -4.349 17 M_GCO_00001 H61 H 0 -0.999 2.231 -4.504 18 M_GCO_00001 H62 H 0 -1.726 2.750 -3.234 19 M_GCO_00001 HO1 H 0 0.989 2.069 1.446 20 M_GCO_00001 HO2 H 0 4.777 2.491 -0.816 21 M_GCO_00001 HO3 H 0 3.580 3.906 -3.265 22 M_GCO_00001 HO4 H 0 1.801 1.605 -3.957 23 M_GCO_00001 HO5 H 0 0.183 5.311 -2.913 24 M_GCO_00001 HO6 H 0 -2.173 4.474 -4.701 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GCO_00001 C1 C2 SING 1 M_GCO_00001 C1 O11 DOUB 2 M_GCO_00001 C1 O12 SING 3 M_GCO_00001 C2 C3 SING 4 M_GCO_00001 C2 O2 SING 5 M_GCO_00001 C2 H2 SING 6 M_GCO_00001 C3 C4 SING 7 M_GCO_00001 C3 O3 SING 8 M_GCO_00001 C3 H3 SING 9 M_GCO_00001 C4 C5 SING 10 M_GCO_00001 C4 O4 SING 11 M_GCO_00001 C4 H4 SING 12 M_GCO_00001 C5 C6 SING 13 M_GCO_00001 C5 O5 SING 14 M_GCO_00001 C5 H5 SING 15 M_GCO_00001 C6 O6 SING 16 M_GCO_00001 C6 H61 SING 17 M_GCO_00001 C6 H62 SING 18 M_GCO_00001 O12 HO1 SING 19 M_GCO_00001 O2 HO2 SING 20 M_GCO_00001 O3 HO3 SING 21 M_GCO_00001 O4 HO4 SING 22 M_GCO_00001 O5 HO5 SING 23 M_GCO_00001 O6 HO6 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GCO_00001 SMILES 'C(C(C(C(C(C(=O)O)O)O)O)O)O' M_GCO_00001 SMILES_CANONICAL 'C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O' M_GCO_00001 InChI ;InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 ; M_GCO_00001 InChIKey RGHNJXZEOKUKBD-SQOUGZDYSA-N # _pdbx_chem_comp_model_audit.model_id M_GCO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GDE_00001 # _pdbx_chem_comp_model.id M_GDE_00001 _pdbx_chem_comp_model.comp_id GDE # _pdbx_chem_comp_model_reference.model_id M_GDE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IJUMEG04 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GDE_00001 experiment_temperature 298.0 M_GDE_00001 publication_doi 10.1021/cg301506x M_GDE_00001 r_factor 2.59 M_GDE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GDE_00001 OAA O 0 3.728 3.927 0.406 1 M_GDE_00001 OAB O 0 1.895 4.665 1.319 2 M_GDE_00001 OAC O 0 5.198 0.009 3.296 3 M_GDE_00001 OAD O 0 1.570 1.822 5.552 4 M_GDE_00001 OAE O 0 3.589 0.012 5.382 5 M_GDE_00001 CAF C 0 4.029 1.935 2.266 6 M_GDE_00001 CAG C 0 2.182 2.812 3.455 7 M_GDE_00001 CAH C 0 2.775 3.869 1.331 8 M_GDE_00001 CAI C 0 4.245 0.973 3.258 9 M_GDE_00001 CAJ C 0 2.378 1.856 4.472 10 M_GDE_00001 CAK C 0 3.013 2.833 2.377 11 M_GDE_00001 CAL C 0 3.413 0.933 4.369 12 M_GDE_00001 HOAA H 0 3.398 4.459 -0.262 13 M_GDE_00001 HOAC H 0 5.702 0.068 2.579 14 M_GDE_00001 HOAD H 0 1.817 1.169 6.109 15 M_GDE_00001 HOAE H 0 4.279 -0.500 5.188 16 M_GDE_00001 HAF H 0 4.551 2.001 1.508 17 M_GDE_00001 HAG H 0 1.481 3.443 3.481 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GDE_00001 OAA CAH SING 1 M_GDE_00001 OAB CAH DOUB 2 M_GDE_00001 OAC CAI SING 3 M_GDE_00001 OAD CAJ SING 4 M_GDE_00001 OAE CAL SING 5 M_GDE_00001 CAF CAI DOUB 6 M_GDE_00001 CAF CAK SING 7 M_GDE_00001 CAG CAJ SING 8 M_GDE_00001 CAG CAK DOUB 9 M_GDE_00001 CAH CAK SING 10 M_GDE_00001 CAI CAL SING 11 M_GDE_00001 CAJ CAL DOUB 12 M_GDE_00001 OAA HOAA SING 13 M_GDE_00001 OAC HOAC SING 14 M_GDE_00001 OAD HOAD SING 15 M_GDE_00001 OAE HOAE SING 16 M_GDE_00001 CAF HAF SING 17 M_GDE_00001 CAG HAG SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GDE_00001 SMILES 'c1c(cc(c(c1O)O)O)C(=O)O' M_GDE_00001 SMILES_CANONICAL 'c1c(cc(c(c1O)O)O)C(=O)O' M_GDE_00001 InChI 'InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)' M_GDE_00001 InChIKey LNTHITQWFMADLM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GDE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GEN_00001 # _pdbx_chem_comp_model.id M_GEN_00001 _pdbx_chem_comp_model.comp_id GEN # _pdbx_chem_comp_model_reference.model_id M_GEN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GENIST01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GEN_00001 experiment_temperature 20.0 M_GEN_00001 publication_doi 10.1021/ja075211j M_GEN_00001 r_factor 1.75 M_GEN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GEN_00001 C1 C 0 3.378 6.692 6.056 1 M_GEN_00001 C2 C 0 3.300 6.332 7.402 2 M_GEN_00001 O2 O 0 3.579 7.215 8.393 3 M_GEN_00001 C3 C 0 2.930 5.034 7.796 4 M_GEN_00001 C4 C 0 2.669 4.076 6.828 5 M_GEN_00001 O4 O 0 2.302 2.840 7.219 6 M_GEN_00001 C5 C 0 2.785 4.393 5.443 7 M_GEN_00001 C6 C 0 2.597 3.407 4.407 8 M_GEN_00001 O6 O 0 2.340 2.203 4.682 9 M_GEN_00001 C7 C 0 2.735 3.880 3.038 10 M_GEN_00001 C8 C 0 3.031 5.188 2.830 11 M_GEN_00001 O9 O 0 3.232 6.096 3.800 12 M_GEN_00001 C10 C 0 3.127 5.711 5.105 13 M_GEN_00001 C11 C 0 2.522 2.957 1.902 14 M_GEN_00001 C12 C 0 1.324 2.229 1.823 15 M_GEN_00001 C13 C 0 1.090 1.366 0.761 16 M_GEN_00001 C14 C 0 2.059 1.200 -0.237 17 M_GEN_00001 O14 O 0 1.758 0.343 -1.253 18 M_GEN_00001 C15 C 0 3.259 1.913 -0.170 19 M_GEN_00001 C16 C 0 3.484 2.787 0.898 20 M_GEN_00001 H1 H 0 3.614 7.693 5.717 21 M_GEN_00001 H2 H 0 3.956 8.038 8.053 22 M_GEN_00001 H3 H 0 2.860 4.769 8.844 23 M_GEN_00001 H4 H 0 2.258 2.287 6.426 24 M_GEN_00001 H8 H 0 3.191 5.624 1.852 25 M_GEN_00001 H12 H 0 0.554 2.357 2.573 26 M_GEN_00001 H13 H 0 0.163 0.807 0.714 27 M_GEN_00001 H14 H 0 2.518 0.243 -1.843 28 M_GEN_00001 H15 H 0 4.013 1.754 -0.931 29 M_GEN_00001 H16 H 0 4.435 3.301 0.972 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GEN_00001 C1 C2 DOUB 1 M_GEN_00001 C1 C10 SING 2 M_GEN_00001 C1 H1 SING 3 M_GEN_00001 C2 O2 SING 4 M_GEN_00001 C2 C3 SING 5 M_GEN_00001 O2 H2 SING 6 M_GEN_00001 C3 C4 DOUB 7 M_GEN_00001 C3 H3 SING 8 M_GEN_00001 C4 O4 SING 9 M_GEN_00001 C4 C5 SING 10 M_GEN_00001 O4 H4 SING 11 M_GEN_00001 C5 C6 SING 12 M_GEN_00001 C5 C10 DOUB 13 M_GEN_00001 C6 O6 DOUB 14 M_GEN_00001 C6 C7 SING 15 M_GEN_00001 C7 C8 DOUB 16 M_GEN_00001 C7 C11 SING 17 M_GEN_00001 C8 O9 SING 18 M_GEN_00001 C8 H8 SING 19 M_GEN_00001 O9 C10 SING 20 M_GEN_00001 C11 C12 DOUB 21 M_GEN_00001 C11 C16 SING 22 M_GEN_00001 C12 C13 SING 23 M_GEN_00001 C12 H12 SING 24 M_GEN_00001 C13 C14 DOUB 25 M_GEN_00001 C13 H13 SING 26 M_GEN_00001 C14 O14 SING 27 M_GEN_00001 C14 C15 SING 28 M_GEN_00001 O14 H14 SING 29 M_GEN_00001 C15 C16 DOUB 30 M_GEN_00001 C15 H15 SING 31 M_GEN_00001 C16 H16 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GEN_00001 SMILES 'c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O' M_GEN_00001 SMILES_CANONICAL 'c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O' M_GEN_00001 InChI ;InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H ; M_GEN_00001 InChIKey TZBJGXHYKVUXJN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GEN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GEO_00001 # _pdbx_chem_comp_model.id M_GEO_00001 _pdbx_chem_comp_model.comp_id GEO # _pdbx_chem_comp_model_reference.model_id M_GEO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NUJDAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GEO_00001 experiment_temperature 295.0 M_GEO_00001 publication_doi '10.1016/0097-8485(95)00079-8' M_GEO_00001 r_factor 5.4 M_GEO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GEO_00001 "O5'" O 0 -0.340 8.704 0.157 1 M_GEO_00001 "C5'" C 0 0.802 8.363 0.923 2 M_GEO_00001 "C4'" C 0 0.983 6.896 0.900 3 M_GEO_00001 "O4'" O 0 1.318 6.490 -0.434 4 M_GEO_00001 "C1'" C 0 1.726 5.152 -0.379 5 M_GEO_00001 N1 N 0 2.607 4.885 -1.493 6 M_GEO_00001 C6 C 0 3.578 5.795 -1.845 7 M_GEO_00001 C5 C 0 4.431 5.543 -2.829 8 M_GEO_00001 C4 C 0 4.290 4.300 -3.541 9 M_GEO_00001 N3 N 0 3.336 3.418 -3.208 10 M_GEO_00001 C2 C 0 2.496 3.672 -2.190 11 M_GEO_00001 O2 O 0 1.638 2.862 -1.841 12 M_GEO_00001 N4 N 0 5.102 4.021 -4.535 13 M_GEO_00001 "C2'" C 0 2.384 4.992 1.011 14 M_GEO_00001 F1 F 0 3.695 4.643 0.908 15 M_GEO_00001 F2 F 0 1.788 3.967 1.671 16 M_GEO_00001 "C3'" C 0 2.147 6.329 1.708 17 M_GEO_00001 "O3'" O 0 1.889 6.155 3.085 18 M_GEO_00001 "H5'" H 0 -0.830 9.229 0.612 19 M_GEO_00001 "H5'1" H 0 0.715 8.676 1.825 20 M_GEO_00001 "H5'2" H 0 1.573 8.780 0.530 21 M_GEO_00001 "H4'" H 0 0.165 6.475 1.175 22 M_GEO_00001 "H1'" H 0 0.956 4.580 -0.430 23 M_GEO_00001 H6 H 0 3.652 6.619 -1.358 24 M_GEO_00001 H5 H 0 5.112 6.174 -3.073 25 M_GEO_00001 HN41 H 0 5.739 4.610 -4.772 26 M_GEO_00001 HN42 H 0 5.021 3.244 -4.981 27 M_GEO_00001 "H3'" H 0 2.347 6.893 1.593 28 M_GEO_00001 H1 H 0 2.099 6.865 3.503 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GEO_00001 "O5'" "C5'" SING 1 M_GEO_00001 "O5'" "H5'" SING 2 M_GEO_00001 "C5'" "C4'" SING 3 M_GEO_00001 "C5'" "H5'1" SING 4 M_GEO_00001 "C5'" "H5'2" SING 5 M_GEO_00001 "C4'" "O4'" SING 6 M_GEO_00001 "C4'" "C3'" SING 7 M_GEO_00001 "C4'" "H4'" SING 8 M_GEO_00001 "O4'" "C1'" SING 9 M_GEO_00001 "C1'" N1 SING 10 M_GEO_00001 "C1'" "C2'" SING 11 M_GEO_00001 "C1'" "H1'" SING 12 M_GEO_00001 N1 C6 SING 13 M_GEO_00001 N1 C2 SING 14 M_GEO_00001 C6 C5 DOUB 15 M_GEO_00001 C6 H6 SING 16 M_GEO_00001 C5 C4 SING 17 M_GEO_00001 C5 H5 SING 18 M_GEO_00001 C4 N3 DOUB 19 M_GEO_00001 C4 N4 SING 20 M_GEO_00001 N3 C2 SING 21 M_GEO_00001 C2 O2 DOUB 22 M_GEO_00001 N4 HN41 SING 23 M_GEO_00001 N4 HN42 SING 24 M_GEO_00001 "C2'" F1 SING 25 M_GEO_00001 "C2'" F2 SING 26 M_GEO_00001 "C2'" "C3'" SING 27 M_GEO_00001 "C3'" "O3'" SING 28 M_GEO_00001 "C3'" "H3'" SING 29 M_GEO_00001 "O3'" H1 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GEO_00001 SMILES 'c1cn(c(=O)nc1N)C2C(C(C(O2)CO)O)(F)F' M_GEO_00001 SMILES_CANONICAL 'c1cn(c(=O)nc1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F' M_GEO_00001 InChI ;InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 ; M_GEO_00001 InChIKey SDUQYLNIPVEERB-QPPQHZFASA-N # _pdbx_chem_comp_model_audit.model_id M_GEO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GG2_00001 # _pdbx_chem_comp_model.id M_GG2_00001 _pdbx_chem_comp_model.comp_id GG2 # _pdbx_chem_comp_model_reference.model_id M_GG2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IFOPIE01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GG2_00001 experiment_temperature 223.0 M_GG2_00001 publication_doi None M_GG2_00001 r_factor 5.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GG2_00001 C1 C 0 5.789 9.254 -2.021 1 M_GG2_00001 C2 C 0 4.729 10.092 -1.685 2 M_GG2_00001 C3 C 0 3.639 9.552 -0.997 3 M_GG2_00001 O4 O 0 6.905 9.670 -2.677 4 M_GG2_00001 N6 N 0 2.251 6.371 -0.223 5 M_GG2_00001 C7 C 0 0.313 10.983 2.970 6 M_GG2_00001 C8 C 0 1.665 9.448 1.697 7 M_GG2_00001 C10 C 0 1.224 6.018 0.560 8 M_GG2_00001 C11 C 0 0.653 4.670 0.464 9 M_GG2_00001 C12 C 0 0.819 7.108 1.352 10 M_GG2_00001 C13 C 0 1.676 8.129 1.038 11 M_GG2_00001 C14 C 0 -1.099 12.929 3.180 12 M_GG2_00001 C15 C 0 6.957 11.025 -3.102 13 M_GG2_00001 C16 C 0 -0.166 13.565 3.967 14 M_GG2_00001 C19 C 0 -1.529 15.267 5.027 15 M_GG2_00001 C20 C 0 0.811 15.818 4.351 16 M_GG2_00001 C21 C 0 0.454 17.256 4.438 17 M_GG2_00001 C22 C 0 1.248 11.620 3.774 18 M_GG2_00001 C24 C 0 -0.645 8.815 2.325 19 M_GG2_00001 C4 C 0 3.629 8.233 -0.632 20 M_GG2_00001 C5 C 0 4.686 7.392 -0.996 21 M_GG2_00001 C6 C 0 5.751 7.915 -1.703 22 M_GG2_00001 N1 N 0 2.534 7.649 0.078 23 M_GG2_00001 N5 N 0 0.535 9.689 2.430 24 M_GG2_00001 C44 C 0 -0.873 11.664 2.689 25 M_GG2_00001 N2 N 0 -0.360 14.908 4.416 26 M_GG2_00001 C18 C 0 1.016 12.897 4.269 27 M_GG2_00001 O3 O 0 2.602 10.243 1.634 28 M_GG2_00001 C25 C 0 -0.469 17.518 5.589 29 M_GG2_00001 O2 O 0 -2.423 14.450 5.234 30 M_GG2_00001 C23 C 0 -1.742 16.702 5.400 31 M_GG2_00001 O1 O 0 -0.218 4.280 1.227 32 M_GG2_00001 N3 N 0 1.134 3.932 -0.537 33 M_GG2_00001 C17 C 0 -0.279 7.338 2.344 34 M_GG2_00001 H2 H 0 4.749 11.138 -1.951 35 M_GG2_00001 H3 H 0 2.796 10.181 -0.752 36 M_GG2_00001 H14 H 0 -2.026 13.431 2.945 37 M_GG2_00001 H151 H 0 6.872 11.687 -2.227 38 M_GG2_00001 H152 H 0 6.125 11.224 -3.794 39 M_GG2_00001 H153 H 0 7.912 11.214 -3.614 40 M_GG2_00001 H201 H 0 1.332 15.646 3.398 41 M_GG2_00001 H202 H 0 1.485 15.577 5.186 42 M_GG2_00001 H211 H 0 -0.041 17.560 3.504 43 M_GG2_00001 H212 H 0 1.373 17.846 4.573 44 M_GG2_00001 H22 H 0 2.170 11.114 4.019 45 M_GG2_00001 H241 H 0 -1.165 9.037 1.382 46 M_GG2_00001 H242 H 0 -1.315 9.023 3.172 47 M_GG2_00001 H5 H 0 4.669 6.347 -0.727 48 M_GG2_00001 H6 H 0 6.560 7.268 -2.008 49 M_GG2_00001 H44 H 0 -1.626 11.190 2.076 50 M_GG2_00001 H18 H 0 1.758 13.374 4.892 51 M_GG2_00001 H251 H 0 -0.719 18.588 5.625 52 M_GG2_00001 H252 H 0 0.021 17.224 6.528 53 M_GG2_00001 H231 H 0 -2.335 17.176 4.604 54 M_GG2_00001 H232 H 0 -2.306 16.729 6.343 55 M_GG2_00001 HN31 H 0 1.935 4.299 -1.178 56 M_GG2_00001 HN32 H 0 0.762 2.927 -0.693 57 M_GG2_00001 H171 H 0 -1.157 6.734 2.072 58 M_GG2_00001 H172 H 0 0.064 7.053 3.349 59 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GG2_00001 C1 C2 SING 1 M_GG2_00001 C1 O4 SING 2 M_GG2_00001 C1 C6 DOUB 3 M_GG2_00001 C2 C3 DOUB 4 M_GG2_00001 C2 H2 SING 5 M_GG2_00001 C3 C4 SING 6 M_GG2_00001 C3 H3 SING 7 M_GG2_00001 O4 C15 SING 8 M_GG2_00001 N6 N1 SING 9 M_GG2_00001 N6 C10 DOUB 10 M_GG2_00001 C7 C44 DOUB 11 M_GG2_00001 C7 C22 SING 12 M_GG2_00001 C7 N5 SING 13 M_GG2_00001 C8 N5 SING 14 M_GG2_00001 C8 O3 DOUB 15 M_GG2_00001 C8 C13 SING 16 M_GG2_00001 C10 C12 SING 17 M_GG2_00001 C10 C11 SING 18 M_GG2_00001 C11 O1 DOUB 19 M_GG2_00001 C11 N3 SING 20 M_GG2_00001 C12 C17 SING 21 M_GG2_00001 C12 C13 DOUB 22 M_GG2_00001 C13 N1 SING 23 M_GG2_00001 C14 C16 DOUB 24 M_GG2_00001 C14 C44 SING 25 M_GG2_00001 C14 H14 SING 26 M_GG2_00001 C15 H151 SING 27 M_GG2_00001 C15 H152 SING 28 M_GG2_00001 C15 H153 SING 29 M_GG2_00001 C16 N2 SING 30 M_GG2_00001 C16 C18 SING 31 M_GG2_00001 C19 C23 SING 32 M_GG2_00001 C19 O2 DOUB 33 M_GG2_00001 C19 N2 SING 34 M_GG2_00001 C20 C21 SING 35 M_GG2_00001 C20 N2 SING 36 M_GG2_00001 C20 H201 SING 37 M_GG2_00001 C20 H202 SING 38 M_GG2_00001 C21 C25 SING 39 M_GG2_00001 C21 H211 SING 40 M_GG2_00001 C21 H212 SING 41 M_GG2_00001 C22 C18 DOUB 42 M_GG2_00001 C22 H22 SING 43 M_GG2_00001 C24 N5 SING 44 M_GG2_00001 C24 C17 SING 45 M_GG2_00001 C24 H241 SING 46 M_GG2_00001 C24 H242 SING 47 M_GG2_00001 C4 N1 SING 48 M_GG2_00001 C4 C5 DOUB 49 M_GG2_00001 C5 C6 SING 50 M_GG2_00001 C5 H5 SING 51 M_GG2_00001 C6 H6 SING 52 M_GG2_00001 C44 H44 SING 53 M_GG2_00001 C18 H18 SING 54 M_GG2_00001 C25 C23 SING 55 M_GG2_00001 C25 H251 SING 56 M_GG2_00001 C25 H252 SING 57 M_GG2_00001 C23 H231 SING 58 M_GG2_00001 C23 H232 SING 59 M_GG2_00001 N3 HN31 SING 60 M_GG2_00001 N3 HN32 SING 61 M_GG2_00001 C17 H171 SING 62 M_GG2_00001 C17 H172 SING 63 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GG2_00001 SMILES 'COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O' M_GG2_00001 SMILES_CANONICAL 'COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O' M_GG2_00001 InChI ;InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) ; M_GG2_00001 InChIKey QNZCBYKSOIHPEH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GG2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GIO_00001 # _pdbx_chem_comp_model.id M_GIO_00001 _pdbx_chem_comp_model.comp_id GIO # _pdbx_chem_comp_model_reference.model_id M_GIO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LPROGL03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GIO_00001 experiment_temperature 293.0 M_GIO_00001 publication_doi 10.1002/hlca.200690181 M_GIO_00001 r_factor 4.0 M_GIO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GIO_00001 OP O 0 3.858 1.945 8.825 1 M_GIO_00001 CP C 0 3.876 3.148 9.078 2 M_GIO_00001 CAP C 0 2.787 4.092 8.637 3 M_GIO_00001 CBP C 0 1.994 3.688 7.404 4 M_GIO_00001 CGP C 0 1.510 5.011 6.843 5 M_GIO_00001 CDP C 0 2.649 5.983 7.105 6 M_GIO_00001 NP N 0 3.350 5.380 8.242 7 M_GIO_00001 C C 0 4.291 5.991 8.961 8 M_GIO_00001 O O 0 4.689 7.139 8.723 9 M_GIO_00001 CA C 0 4.835 5.166 10.103 10 M_GIO_00001 N N 0 4.849 3.746 9.790 11 M_GIO_00001 HAP H 0 2.169 4.246 9.441 12 M_GIO_00001 HBP1 H 0 2.656 3.327 6.725 13 M_GIO_00001 HBP2 H 0 1.308 3.153 7.574 14 M_GIO_00001 HGP1 H 0 1.284 4.991 5.798 15 M_GIO_00001 HGP2 H 0 0.721 5.349 7.391 16 M_GIO_00001 HDP1 H 0 2.328 6.954 7.378 17 M_GIO_00001 HDP2 H 0 3.295 5.958 6.229 18 M_GIO_00001 HAC1 H 0 4.186 5.359 10.982 19 M_GIO_00001 HAC2 H 0 5.810 5.436 10.303 20 M_GIO_00001 H H 0 5.588 3.192 10.172 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GIO_00001 OP CP DOUB 1 M_GIO_00001 CP CAP SING 2 M_GIO_00001 CP N SING 3 M_GIO_00001 CAP CBP SING 4 M_GIO_00001 CAP NP SING 5 M_GIO_00001 CAP HAP SING 6 M_GIO_00001 CBP CGP SING 7 M_GIO_00001 CBP HBP1 SING 8 M_GIO_00001 CBP HBP2 SING 9 M_GIO_00001 CGP CDP SING 10 M_GIO_00001 CGP HGP1 SING 11 M_GIO_00001 CGP HGP2 SING 12 M_GIO_00001 CDP NP SING 13 M_GIO_00001 CDP HDP1 SING 14 M_GIO_00001 CDP HDP2 SING 15 M_GIO_00001 NP C SING 16 M_GIO_00001 C O DOUB 17 M_GIO_00001 C CA SING 18 M_GIO_00001 CA N SING 19 M_GIO_00001 CA HAC1 SING 20 M_GIO_00001 CA HAC2 SING 21 M_GIO_00001 N H SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GIO_00001 SMILES 'C1CC2C(=O)NCC(=O)N2C1' M_GIO_00001 SMILES_CANONICAL 'C1C[C@H]2C(=O)NCC(=O)N2C1' M_GIO_00001 InChI 'InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1' M_GIO_00001 InChIKey OWOHLURDBZHNGG-YFKPBYRVSA-N # _pdbx_chem_comp_model_audit.model_id M_GIO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GIQ_00001 # _pdbx_chem_comp_model.id M_GIQ_00001 _pdbx_chem_comp_model.comp_id GIQ # _pdbx_chem_comp_model_reference.model_id M_GIQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMQUIN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GIQ_00001 experiment_temperature 295.0 M_GIQ_00001 publication_doi '10.1016/0014-5793(80)80452-2' M_GIQ_00001 r_factor 5.7 M_GIQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GIQ_00001 N3A N 0 2.299 3.129 7.791 1 M_GIQ_00001 C3A C 0 1.603 3.201 6.590 2 M_GIQ_00001 C1A C 0 2.264 4.165 5.835 3 M_GIQ_00001 N1A N 0 3.335 4.689 6.547 4 M_GIQ_00001 C C 0 1.982 2.274 8.918 5 M_GIQ_00001 C4A C 0 0.484 2.499 6.140 6 M_GIQ_00001 C5A C 0 0.026 2.763 4.880 7 M_GIQ_00001 C6A C 0 0.669 3.733 4.052 8 M_GIQ_00001 C10 C 0 1.812 4.450 4.528 9 M_GIQ_00001 N6A N 0 0.159 3.911 2.795 10 M_GIQ_00001 C7A C 0 0.747 4.806 2.038 11 M_GIQ_00001 C8A C 0 1.855 5.570 2.412 12 M_GIQ_00001 C9A C 0 2.405 5.385 3.641 13 M_GIQ_00001 N10 N 0 4.164 4.242 8.743 14 M_GIQ_00001 C2A C 0 3.321 4.041 7.716 15 M_GIQ_00001 H1 H 0 0.910 2.222 8.974 16 M_GIQ_00001 H2 H 0 1.788 2.802 9.743 17 M_GIQ_00001 H3 H 0 2.701 1.674 9.077 18 M_GIQ_00001 H4A H 0 0.019 1.959 6.843 19 M_GIQ_00001 H5A H 0 -0.802 2.243 4.505 20 M_GIQ_00001 H7A H 0 0.397 4.892 1.139 21 M_GIQ_00001 H8A H 0 2.267 6.172 1.738 22 M_GIQ_00001 H9A H 0 3.265 5.888 3.876 23 M_GIQ_00001 H101 H 0 4.312 3.524 9.262 24 M_GIQ_00001 H102 H 0 4.813 4.782 8.611 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GIQ_00001 N3A C3A SING 1 M_GIQ_00001 N3A C SING 2 M_GIQ_00001 N3A C2A SING 3 M_GIQ_00001 C3A C1A DOUB 4 M_GIQ_00001 C3A C4A SING 5 M_GIQ_00001 C1A N1A SING 6 M_GIQ_00001 C1A C10 SING 7 M_GIQ_00001 N1A C2A DOUB 8 M_GIQ_00001 C H1 SING 9 M_GIQ_00001 C H2 SING 10 M_GIQ_00001 C H3 SING 11 M_GIQ_00001 C4A C5A DOUB 12 M_GIQ_00001 C4A H4A SING 13 M_GIQ_00001 C5A C6A SING 14 M_GIQ_00001 C5A H5A SING 15 M_GIQ_00001 C6A C10 SING 16 M_GIQ_00001 C6A N6A DOUB 17 M_GIQ_00001 C10 C9A DOUB 18 M_GIQ_00001 N6A C7A SING 19 M_GIQ_00001 C7A C8A DOUB 20 M_GIQ_00001 C7A H7A SING 21 M_GIQ_00001 C8A C9A SING 22 M_GIQ_00001 C8A H8A SING 23 M_GIQ_00001 C9A H9A SING 24 M_GIQ_00001 N10 C2A SING 25 M_GIQ_00001 N10 H101 SING 26 M_GIQ_00001 N10 H102 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GIQ_00001 SMILES 'Cn1c2ccc3c(c2nc1N)cccn3' M_GIQ_00001 SMILES_CANONICAL 'Cn1c2ccc3c(c2nc1N)cccn3' M_GIQ_00001 InChI ;InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14) ; M_GIQ_00001 InChIKey ARZWATDYIYAUTA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GIQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GKR_00001 # _pdbx_chem_comp_model.id M_GKR_00001 _pdbx_chem_comp_model.comp_id GKR # _pdbx_chem_comp_model_reference.model_id M_GKR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ENUDOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GKR_00001 experiment_temperature 296.0 M_GKR_00001 publication_doi None M_GKR_00001 r_factor 1.84 M_GKR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GKR_00001 O1B O 0 3.060 0.985 2.198 1 M_GKR_00001 O1A O -1 0.981 0.770 2.973 2 M_GKR_00001 C1 C 0 1.870 1.341 2.291 3 M_GKR_00001 C2 C 0 1.424 2.599 1.513 4 M_GKR_00001 O2 O 0 2.447 3.059 0.646 5 M_GKR_00001 C3 C 0 1.032 3.689 2.520 6 M_GKR_00001 O3 O 0 2.174 3.993 3.345 7 M_GKR_00001 C4 C 0 0.530 4.997 1.894 8 M_GKR_00001 O4 O 0 0.216 5.940 2.924 9 M_GKR_00001 O5 O 0 -0.819 6.166 0.276 10 M_GKR_00001 C5 C 0 -0.643 4.904 0.914 11 M_GKR_00001 C6 C 0 -1.923 4.537 1.653 12 M_GKR_00001 O6A O 0 -2.773 5.423 1.903 13 M_GKR_00001 O6B O -1 -2.016 3.328 1.989 14 M_GKR_00001 H21 H 0 0.637 2.371 0.976 15 M_GKR_00001 HO21 H 0 3.130 2.817 1.004 16 M_GKR_00001 H31 H 0 0.324 3.333 3.097 17 M_GKR_00001 HO31 H 0 2.805 4.188 2.884 18 M_GKR_00001 H42 H 0 1.284 5.372 1.392 19 M_GKR_00001 H41 H 0 -0.198 5.526 3.487 20 M_GKR_00001 HO51 H 0 -0.226 6.204 -0.247 21 M_GKR_00001 H51 H 0 -0.450 4.221 0.237 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GKR_00001 O1B C1 DOUB 1 M_GKR_00001 O1A C1 SING 2 M_GKR_00001 C1 C2 SING 3 M_GKR_00001 C2 O2 SING 4 M_GKR_00001 C2 C3 SING 5 M_GKR_00001 C2 H21 SING 6 M_GKR_00001 O2 HO21 SING 7 M_GKR_00001 C3 O3 SING 8 M_GKR_00001 C3 C4 SING 9 M_GKR_00001 C3 H31 SING 10 M_GKR_00001 O3 HO31 SING 11 M_GKR_00001 C4 O4 SING 12 M_GKR_00001 C4 C5 SING 13 M_GKR_00001 C4 H42 SING 14 M_GKR_00001 O4 H41 SING 15 M_GKR_00001 O5 C5 SING 16 M_GKR_00001 O5 HO51 SING 17 M_GKR_00001 C5 C6 SING 18 M_GKR_00001 C5 H51 SING 19 M_GKR_00001 C6 O6A DOUB 20 M_GKR_00001 C6 O6B SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GKR_00001 SMILES 'C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O' M_GKR_00001 SMILES_CANONICAL '[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O' M_GKR_00001 InChI ;InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 ; M_GKR_00001 InChIKey DSLZVSRJTYRBFB-LLEIAEIESA-L # _pdbx_chem_comp_model_audit.model_id M_GKR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GL0_00001 # _pdbx_chem_comp_model.id M_GL0_00001 _pdbx_chem_comp_model.comp_id GL0 # _pdbx_chem_comp_model_reference.model_id M_GL0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CIVVAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GL0_00001 experiment_temperature 294.0 M_GL0_00001 publication_doi 10.1107/S1600536814008046 M_GL0_00001 r_factor 3.54 M_GL0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GL0_00001 O2 O 0 5.612 6.348 9.488 1 M_GL0_00001 C1 C 0 3.764 4.910 10.207 2 M_GL0_00001 C2 C 0 4.448 5.646 9.080 3 M_GL0_00001 C3 C 0 3.449 6.564 8.376 4 M_GL0_00001 C4 C 0 2.241 5.780 7.911 5 M_GL0_00001 C5 C 0 1.689 4.953 9.046 6 M_GL0_00001 C6 C 0 0.577 4.016 8.657 7 M_GL0_00001 O1 O 0 4.584 4.015 10.895 8 M_GL0_00001 O4 O 0 2.601 4.917 6.831 9 M_GL0_00001 O5 O 0 2.710 4.134 9.645 10 M_GL0_00001 O6 O 0 -0.038 3.456 9.833 11 M_GL0_00001 HO2 H 0 5.470 6.719 10.206 12 M_GL0_00001 H1 H 0 3.388 5.559 10.839 13 M_GL0_00001 H2 H 0 4.731 4.974 8.426 14 M_GL0_00001 H4 H 0 1.551 6.407 7.605 15 M_GL0_00001 H5 H 0 1.347 5.564 9.731 16 M_GL0_00001 H61 H 0 0.931 3.303 8.104 17 M_GL0_00001 H62 H 0 -0.089 4.497 8.141 18 M_GL0_00001 HO4 H 0 2.812 5.367 6.179 19 M_GL0_00001 HO6 H 0 0.260 2.703 9.964 20 M_GL0_00001 H3 H 0 3.882 6.981 7.602 21 M_GL0_00001 O3 O 0 2.987 7.579 9.261 22 M_GL0_00001 HO3 H 0 3.418 8.265 9.138 23 M_GL0_00001 HO1 H 0 5.287 3.917 10.484 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GL0_00001 O2 C2 SING 1 M_GL0_00001 O2 HO2 SING 2 M_GL0_00001 C1 C2 SING 3 M_GL0_00001 C1 O1 SING 4 M_GL0_00001 C1 O5 SING 5 M_GL0_00001 C1 H1 SING 6 M_GL0_00001 C2 C3 SING 7 M_GL0_00001 C2 H2 SING 8 M_GL0_00001 C3 C4 SING 9 M_GL0_00001 C3 H3 SING 10 M_GL0_00001 C3 O3 SING 11 M_GL0_00001 C4 C5 SING 12 M_GL0_00001 C4 O4 SING 13 M_GL0_00001 C4 H4 SING 14 M_GL0_00001 C5 C6 SING 15 M_GL0_00001 C5 O5 SING 16 M_GL0_00001 C5 H5 SING 17 M_GL0_00001 C6 O6 SING 18 M_GL0_00001 C6 H61 SING 19 M_GL0_00001 C6 H62 SING 20 M_GL0_00001 O4 HO4 SING 21 M_GL0_00001 O6 HO6 SING 22 M_GL0_00001 O3 HO3 SING 23 M_GL0_00001 O1 HO1 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GL0_00001 SMILES 'C(C1C(C(C(C(O1)O)O)O)O)O' M_GL0_00001 SMILES_CANONICAL 'C([C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O' M_GL0_00001 InChI 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1' M_GL0_00001 InChIKey WQZGKKKJIJFFOK-AIECOIEWSA-N # _pdbx_chem_comp_model_audit.model_id M_GL0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GLA_00001 # _pdbx_chem_comp_model.id M_GLA_00001 _pdbx_chem_comp_model.comp_id GLA # _pdbx_chem_comp_model_reference.model_id M_GLA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CAGALA10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GLA_00001 experiment_temperature 295.0 M_GLA_00001 publication_doi 10.1021/ja00800a048 M_GLA_00001 r_factor 4.8 M_GLA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GLA_00001 C1 C 0 2.183 3.350 -2.466 1 M_GLA_00001 C2 C 0 3.352 4.129 -1.931 2 M_GLA_00001 C3 C 0 4.674 3.575 -2.397 3 M_GLA_00001 C4 C 0 4.766 2.089 -2.256 4 M_GLA_00001 C5 C 0 3.529 1.397 -2.819 5 M_GLA_00001 C6 C 0 3.457 -0.070 -2.561 6 M_GLA_00001 O1 O 0 2.073 3.636 -3.858 7 M_GLA_00001 O2 O 0 3.261 5.504 -2.354 8 M_GLA_00001 O3 O 0 5.754 4.147 -1.635 9 M_GLA_00001 O4 O 0 5.035 1.744 -0.883 10 M_GLA_00001 O5 O 0 2.338 1.972 -2.228 11 M_GLA_00001 O6 O 0 2.418 -0.687 -3.340 12 M_GLA_00001 H1 H 0 1.415 3.621 -2.021 13 M_GLA_00001 H2 H 0 3.354 4.111 -1.032 14 M_GLA_00001 H3 H 0 4.789 3.778 -3.278 15 M_GLA_00001 H4 H 0 5.429 1.758 -2.792 16 M_GLA_00001 H5 H 0 3.490 1.539 -3.712 17 M_GLA_00001 H61 H 0 4.246 -0.463 -2.792 18 M_GLA_00001 H62 H 0 3.296 -0.227 -1.700 19 M_GLA_00001 HO1 H 0 1.105 3.236 -3.989 20 M_GLA_00001 HO2 H 0 2.520 6.122 -1.734 21 M_GLA_00001 HO3 H 0 5.913 4.985 -2.038 22 M_GLA_00001 HO4 H 0 4.265 1.574 -0.564 23 M_GLA_00001 HO6 H 0 1.551 -0.525 -3.295 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GLA_00001 C1 C2 SING 1 M_GLA_00001 C1 O1 SING 2 M_GLA_00001 C1 O5 SING 3 M_GLA_00001 C1 H1 SING 4 M_GLA_00001 C2 C3 SING 5 M_GLA_00001 C2 O2 SING 6 M_GLA_00001 C2 H2 SING 7 M_GLA_00001 C3 C4 SING 8 M_GLA_00001 C3 O3 SING 9 M_GLA_00001 C3 H3 SING 10 M_GLA_00001 C4 C5 SING 11 M_GLA_00001 C4 O4 SING 12 M_GLA_00001 C4 H4 SING 13 M_GLA_00001 C5 C6 SING 14 M_GLA_00001 C5 O5 SING 15 M_GLA_00001 C5 H5 SING 16 M_GLA_00001 C6 O6 SING 17 M_GLA_00001 C6 H61 SING 18 M_GLA_00001 C6 H62 SING 19 M_GLA_00001 O1 HO1 SING 20 M_GLA_00001 O2 HO2 SING 21 M_GLA_00001 O3 HO3 SING 22 M_GLA_00001 O4 HO4 SING 23 M_GLA_00001 O6 HO6 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GLA_00001 SMILES 'C(C1C(C(C(C(O1)O)O)O)O)O' M_GLA_00001 SMILES_CANONICAL 'C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O' M_GLA_00001 InChI 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1' M_GLA_00001 InChIKey WQZGKKKJIJFFOK-PHYPRBDBSA-N # _pdbx_chem_comp_model_audit.model_id M_GLA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GLC_00001 # _pdbx_chem_comp_model.id M_GLC_00001 _pdbx_chem_comp_model.comp_id GLC # _pdbx_chem_comp_model_reference.model_id M_GLC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GLUCMH11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GLC_00001 experiment_temperature 295.0 M_GLC_00001 publication_doi 10.1107/S0567740873002529 M_GLC_00001 r_factor 3.01 M_GLC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GLC_00001 C1 C 0 1.574 0.698 0.674 1 M_GLC_00001 C2 C 0 0.727 0.007 1.715 2 M_GLC_00001 C3 C 0 1.289 0.157 3.122 3 M_GLC_00001 C4 C 0 2.760 -0.233 3.112 4 M_GLC_00001 C5 C 0 3.527 0.538 2.061 5 M_GLC_00001 C6 C 0 4.982 0.150 1.956 6 M_GLC_00001 O1 O 0 1.486 2.099 0.826 7 M_GLC_00001 O2 O 0 -0.630 0.424 1.622 8 M_GLC_00001 O3 O 0 0.547 -0.725 3.956 9 M_GLC_00001 O4 O 0 3.317 0.049 4.405 10 M_GLC_00001 O5 O 0 2.934 0.277 0.762 11 M_GLC_00001 O6 O 0 5.157 -1.268 1.799 12 M_GLC_00001 H1 H 0 1.301 0.498 -0.250 13 M_GLC_00001 H2 H 0 0.755 -0.946 1.520 14 M_GLC_00001 H3 H 0 1.243 1.215 3.387 15 M_GLC_00001 H4 H 0 2.849 -1.164 2.896 16 M_GLC_00001 H5 H 0 3.470 1.541 2.338 17 M_GLC_00001 H61 H 0 5.381 0.407 2.790 18 M_GLC_00001 H62 H 0 5.436 0.605 1.145 19 M_GLC_00001 HO1 H 0 1.462 2.365 0.058 20 M_GLC_00001 HO2 H 0 -0.707 1.134 1.915 21 M_GLC_00001 HO3 H 0 0.499 -0.595 4.724 22 M_GLC_00001 HO4 H 0 3.708 -0.676 4.695 23 M_GLC_00001 HO6 H 0 5.151 -1.444 0.904 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GLC_00001 C1 C2 SING 1 M_GLC_00001 C1 O1 SING 2 M_GLC_00001 C1 O5 SING 3 M_GLC_00001 C1 H1 SING 4 M_GLC_00001 C2 C3 SING 5 M_GLC_00001 C2 O2 SING 6 M_GLC_00001 C2 H2 SING 7 M_GLC_00001 C3 C4 SING 8 M_GLC_00001 C3 O3 SING 9 M_GLC_00001 C3 H3 SING 10 M_GLC_00001 C4 C5 SING 11 M_GLC_00001 C4 O4 SING 12 M_GLC_00001 C4 H4 SING 13 M_GLC_00001 C5 C6 SING 14 M_GLC_00001 C5 O5 SING 15 M_GLC_00001 C5 H5 SING 16 M_GLC_00001 C6 O6 SING 17 M_GLC_00001 C6 H61 SING 18 M_GLC_00001 C6 H62 SING 19 M_GLC_00001 O1 HO1 SING 20 M_GLC_00001 O2 HO2 SING 21 M_GLC_00001 O3 HO3 SING 22 M_GLC_00001 O4 HO4 SING 23 M_GLC_00001 O6 HO6 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GLC_00001 SMILES 'C(C1C(C(C(C(O1)O)O)O)O)O' M_GLC_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O' M_GLC_00001 InChI 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1' M_GLC_00001 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N # _pdbx_chem_comp_model_audit.model_id M_GLC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GLL_00001 # _pdbx_chem_comp_model.id M_GLL_00001 _pdbx_chem_comp_model.comp_id GLL # _pdbx_chem_comp_model_reference.model_id M_GLL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIUREA04 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GLL_00001 experiment_temperature 105.0 M_GLL_00001 publication_doi 10.1021/ja00094a002 M_GLL_00001 r_factor 1.02 M_GLL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GLL_00001 C1 C 0 0.000 5.146 4.549 1 M_GLL_00001 O1 O 0 0.000 5.727 5.652 2 M_GLL_00001 N1 N 0 -1.105 4.778 3.857 3 M_GLL_00001 N2 N 0 1.105 4.778 3.857 4 M_GLL_00001 C2 C 0 -0.783 4.065 2.642 5 M_GLL_00001 C3 C 0 0.783 4.065 2.642 6 M_GLL_00001 "N1'" N 0 -1.105 4.778 1.426 7 M_GLL_00001 "N2'" N 0 1.105 4.778 1.426 8 M_GLL_00001 "C1'" C 0 0.000 5.146 0.734 9 M_GLL_00001 "O1'" O 0 0.000 5.727 -0.369 10 M_GLL_00001 HN1 H 0 -2.032 4.872 4.231 11 M_GLL_00001 HN2 H 0 2.032 4.872 4.231 12 M_GLL_00001 H2 H 0 -1.208 3.061 2.642 13 M_GLL_00001 H3 H 0 1.208 3.061 2.642 14 M_GLL_00001 "HN1'" H 0 -2.032 4.872 1.053 15 M_GLL_00001 "HN2'" H 0 2.032 4.872 1.053 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GLL_00001 C1 O1 DOUB 1 M_GLL_00001 C1 N1 SING 2 M_GLL_00001 C1 N2 SING 3 M_GLL_00001 N1 C2 SING 4 M_GLL_00001 N1 HN1 SING 5 M_GLL_00001 N2 C3 SING 6 M_GLL_00001 N2 HN2 SING 7 M_GLL_00001 C2 C3 SING 8 M_GLL_00001 C2 "N1'" SING 9 M_GLL_00001 C2 H2 SING 10 M_GLL_00001 C3 "N2'" SING 11 M_GLL_00001 C3 H3 SING 12 M_GLL_00001 "N1'" "C1'" SING 13 M_GLL_00001 "N1'" "HN1'" SING 14 M_GLL_00001 "N2'" "C1'" SING 15 M_GLL_00001 "N2'" "HN2'" SING 16 M_GLL_00001 "C1'" "O1'" DOUB 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GLL_00001 SMILES 'C12C(NC(=O)N1)NC(=O)N2' M_GLL_00001 SMILES_CANONICAL 'C12C(NC(=O)N1)NC(=O)N2' M_GLL_00001 InChI 'InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+' M_GLL_00001 InChIKey VPVSTMAPERLKKM-XIXRPRMCSA-N # _pdbx_chem_comp_model_audit.model_id M_GLL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GMC_00001 # _pdbx_chem_comp_model.id M_GMC_00001 _pdbx_chem_comp_model.comp_id GMC # _pdbx_chem_comp_model_reference.model_id M_GMC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VUZCUO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GMC_00001 experiment_temperature 295.0 M_GMC_00001 publication_doi 10.1107/S0108270188008364 M_GMC_00001 r_factor 4.2 M_GMC_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GMC_00001 C10 C 0 -3.591 5.944 14.270 1 M_GMC_00001 N6 N 0 -3.631 5.107 13.083 2 M_GMC_00001 C9 C 0 -4.479 3.927 13.175 3 M_GMC_00001 C6 C 0 -2.854 5.310 12.017 4 M_GMC_00001 C5 C 0 -2.021 6.444 11.809 5 M_GMC_00001 C4 C 0 -1.308 6.472 10.624 6 M_GMC_00001 N3 N 0 -1.319 5.555 9.642 7 M_GMC_00001 C2 C 0 -2.115 4.556 9.960 8 M_GMC_00001 N1 N 0 -2.867 4.376 11.051 9 M_GMC_00001 N7 N 0 -1.741 7.576 12.555 10 M_GMC_00001 C8 C 0 -0.878 8.243 11.830 11 M_GMC_00001 N9 N 0 -0.591 7.638 10.640 12 M_GMC_00001 "C1'" C 0 0.332 8.083 9.594 13 M_GMC_00001 "O4'" O 0 0.967 9.270 10.023 14 M_GMC_00001 "C4'" C 0 0.461 10.394 9.259 15 M_GMC_00001 "C5'" C 0 0.202 11.536 10.198 16 M_GMC_00001 "O5'" O 0 1.389 11.901 10.835 17 M_GMC_00001 "C2'" C 0 -0.357 8.387 8.277 18 M_GMC_00001 "O2'" O 0 0.568 8.309 7.231 19 M_GMC_00001 "C3'" C 0 -0.724 9.866 8.499 20 M_GMC_00001 "N3'" N 0 -1.025 10.623 7.300 21 M_GMC_00001 H101 H 0 -3.349 5.454 15.011 22 M_GMC_00001 H102 H 0 -4.510 6.028 14.565 23 M_GMC_00001 H103 H 0 -3.053 6.777 14.076 24 M_GMC_00001 HC1 H 0 -5.099 3.803 12.149 25 M_GMC_00001 HC2 H 0 -5.286 4.090 13.774 26 M_GMC_00001 HC3 H 0 -3.928 3.229 13.328 27 M_GMC_00001 H2 H 0 -2.284 3.885 9.389 28 M_GMC_00001 H8 H 0 -0.650 9.165 12.193 29 M_GMC_00001 "H1'" H 0 1.026 7.453 9.490 30 M_GMC_00001 "H4'" H 0 1.091 10.672 8.598 31 M_GMC_00001 "H5'1" H 0 -0.169 12.272 9.720 32 M_GMC_00001 "H5'2" H 0 -0.455 11.124 10.979 33 M_GMC_00001 "H5'" H 0 1.221 12.623 11.429 34 M_GMC_00001 "H2'" H 0 -1.196 7.832 8.196 35 M_GMC_00001 HA H 0 0.586 7.504 7.131 36 M_GMC_00001 "H3'" H 0 -1.442 9.832 8.986 37 M_GMC_00001 "H3'1" H 0 -1.861 10.365 7.002 38 M_GMC_00001 "H3'2" H 0 -0.154 10.385 6.657 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GMC_00001 C10 N6 SING 1 M_GMC_00001 C10 H101 SING 2 M_GMC_00001 C10 H102 SING 3 M_GMC_00001 C10 H103 SING 4 M_GMC_00001 N6 C9 SING 5 M_GMC_00001 N6 C6 SING 6 M_GMC_00001 C9 HC1 SING 7 M_GMC_00001 C9 HC2 SING 8 M_GMC_00001 C9 HC3 SING 9 M_GMC_00001 C6 C5 DOUB 10 M_GMC_00001 C6 N1 SING 11 M_GMC_00001 C5 C4 SING 12 M_GMC_00001 C5 N7 SING 13 M_GMC_00001 C4 N3 DOUB 14 M_GMC_00001 C4 N9 SING 15 M_GMC_00001 N3 C2 SING 16 M_GMC_00001 C2 N1 DOUB 17 M_GMC_00001 C2 H2 SING 18 M_GMC_00001 N7 C8 DOUB 19 M_GMC_00001 C8 N9 SING 20 M_GMC_00001 C8 H8 SING 21 M_GMC_00001 N9 "C1'" SING 22 M_GMC_00001 "C1'" "O4'" SING 23 M_GMC_00001 "C1'" "C2'" SING 24 M_GMC_00001 "C1'" "H1'" SING 25 M_GMC_00001 "O4'" "C4'" SING 26 M_GMC_00001 "C4'" "C5'" SING 27 M_GMC_00001 "C4'" "C3'" SING 28 M_GMC_00001 "C4'" "H4'" SING 29 M_GMC_00001 "C5'" "O5'" SING 30 M_GMC_00001 "C5'" "H5'1" SING 31 M_GMC_00001 "C5'" "H5'2" SING 32 M_GMC_00001 "O5'" "H5'" SING 33 M_GMC_00001 "C2'" "O2'" SING 34 M_GMC_00001 "C2'" "C3'" SING 35 M_GMC_00001 "C2'" "H2'" SING 36 M_GMC_00001 "O2'" HA SING 37 M_GMC_00001 "C3'" "N3'" SING 38 M_GMC_00001 "C3'" "H3'" SING 39 M_GMC_00001 "N3'" "H3'1" SING 40 M_GMC_00001 "N3'" "H3'2" SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GMC_00001 SMILES 'CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)N)O' M_GMC_00001 SMILES_CANONICAL 'CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O' M_GMC_00001 InChI ;InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1 ; M_GMC_00001 InChIKey RYSMHWILUNYBFW-GRIPGOBMSA-N # _pdbx_chem_comp_model_audit.model_id M_GMC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GMN_00001 # _pdbx_chem_comp_model.id M_GMN_00001 _pdbx_chem_comp_model.comp_id GMN # _pdbx_chem_comp_model_reference.model_id M_GMN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DEGBUM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GMN_00001 experiment_temperature 295.0 M_GMN_00001 publication_doi 10.1107/S0108270185008289 M_GMN_00001 r_factor 8.3 M_GMN_00001 all_atoms_have_sites Y M_GMN_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GMN_00001 O2 O 0 -6.408 -7.231 7.123 1 M_GMN_00001 C20 C 0 -4.047 -8.146 3.751 2 M_GMN_00001 C21 C 0 -3.608 -7.388 4.859 3 M_GMN_00001 C22 C 0 -4.415 -7.046 5.979 4 M_GMN_00001 C23 C 0 -5.730 -7.589 6.046 5 M_GMN_00001 C24 C 0 -6.163 -8.191 4.879 6 M_GMN_00001 C19 C 0 -5.399 -8.446 3.755 7 M_GMN_00001 O1 O 0 -3.891 -6.523 7.075 8 M_GMN_00001 O3 O 0 -2.342 -7.041 5.018 9 M_GMN_00001 C1 C 0 -3.442 -7.423 8.109 10 M_GMN_00001 C2 C 0 -2.964 -6.700 9.346 11 M_GMN_00001 C4 C 0 -1.730 -4.872 8.197 12 M_GMN_00001 C5 C 0 -2.725 -3.786 8.634 13 M_GMN_00001 C6 C 0 -1.408 -5.254 10.530 14 M_GMN_00001 C7 C 0 0.083 -5.043 10.800 15 M_GMN_00001 C8 C 0 -0.628 -6.902 8.628 16 M_GMN_00001 C9 C 0 -0.276 -8.027 9.613 17 M_GMN_00001 C10 C 0 -7.778 -7.643 7.281 18 M_GMN_00001 C11 C 0 -8.326 -7.183 8.612 19 M_GMN_00001 C13 C 0 -7.907 -4.839 7.978 20 M_GMN_00001 C14 C 0 -6.802 -4.386 8.937 21 M_GMN_00001 C15 C 0 -9.278 -5.443 10.053 22 M_GMN_00001 C16 C 0 -9.900 -4.045 10.167 23 M_GMN_00001 C17 C 0 -9.953 -5.617 7.599 24 M_GMN_00001 C18 C 0 -11.210 -6.440 7.913 25 M_GMN_00001 C25 C 0 -1.362 -7.500 4.065 26 M_GMN_00001 C26 C 0 -0.019 -6.860 4.333 27 M_GMN_00001 C28 C 0 -0.746 -4.759 3.246 28 M_GMN_00001 C29 C 0 -0.992 -3.915 4.503 29 M_GMN_00001 C30 C 0 1.659 -5.153 3.993 30 M_GMN_00001 C31 C 0 2.079 -3.882 3.237 31 M_GMN_00001 C32 C 0 0.586 -6.245 2.021 32 M_GMN_00001 C33 C 0 1.692 -7.307 1.974 33 M_GMN_00001 N3 N 1 -1.639 -5.964 9.227 34 M_GMN_00001 N12 N 1 -8.884 -5.769 8.642 35 M_GMN_00001 N27 N 1 0.390 -5.719 3.413 36 M_GMN_00001 H20 H 0 -3.398 -8.471 2.923 37 M_GMN_00001 H24 H 0 -7.235 -8.486 4.803 38 M_GMN_00001 H19 H 0 -5.851 -8.951 2.897 39 M_GMN_00001 H11 H 0 -2.661 -8.026 7.690 40 M_GMN_00001 H12 H 0 -4.289 -8.061 8.365 41 M_GMN_00001 H21 H 0 -3.704 -6.037 9.668 42 M_GMN_00001 H22 H 0 -2.819 -7.495 10.115 43 M_GMN_00001 H41 H 0 -2.096 -5.305 7.262 44 M_GMN_00001 H42 H 0 -0.770 -4.451 8.050 45 M_GMN_00001 H51 H 0 -2.765 -3.015 7.893 46 M_GMN_00001 H52 H 0 -2.374 -3.355 9.579 47 M_GMN_00001 H53 H 0 -3.700 -4.211 8.792 48 M_GMN_00001 H61 H 0 -1.903 -4.290 10.476 49 M_GMN_00001 H62 H 0 -1.840 -5.832 11.328 50 M_GMN_00001 H71 H 0 0.570 -6.004 10.844 51 M_GMN_00001 H72 H 0 0.505 -4.462 9.992 52 M_GMN_00001 H73 H 0 0.208 -4.522 11.729 53 M_GMN_00001 H81 H 0 0.285 -6.343 8.413 54 M_GMN_00001 H82 H 0 -1.010 -7.311 7.708 55 M_GMN_00001 H91 H 0 0.464 -8.682 9.150 56 M_GMN_00001 H92 H 0 -1.166 -8.594 9.817 57 M_GMN_00001 H93 H 0 0.129 -7.625 10.522 58 M_GMN_00001 H101 H 0 -7.830 -8.729 7.238 59 M_GMN_00001 H102 H 0 -8.375 -7.226 6.495 60 M_GMN_00001 H111 H 0 -7.536 -7.249 9.348 61 M_GMN_00001 H112 H 0 -9.128 -7.861 8.898 62 M_GMN_00001 H131 H 0 -8.441 -3.977 7.623 63 M_GMN_00001 H132 H 0 -7.458 -5.360 7.144 64 M_GMN_00001 H141 H 0 -6.129 -3.717 8.415 65 M_GMN_00001 H142 H 0 -6.261 -5.240 9.293 66 M_GMN_00001 H143 H 0 -7.245 -3.856 9.773 67 M_GMN_00001 H151 H 0 -10.004 -6.193 10.387 68 M_GMN_00001 H152 H 0 -8.419 -5.482 10.693 69 M_GMN_00001 H161 H 0 -9.238 -3.314 9.843 70 M_GMN_00001 H162 H 0 -10.823 -4.028 9.539 71 M_GMN_00001 H163 H 0 -10.225 -3.879 11.191 72 M_GMN_00001 H171 H 0 -9.590 -5.961 6.662 73 M_GMN_00001 H172 H 0 -10.238 -4.579 7.544 74 M_GMN_00001 H181 H 0 -11.975 -6.288 7.192 75 M_GMN_00001 H182 H 0 -11.616 -6.090 8.908 76 M_GMN_00001 H183 H 0 -10.968 -7.472 8.026 77 M_GMN_00001 H251 H 0 -1.269 -8.577 4.166 78 M_GMN_00001 H252 H 0 -1.695 -7.258 3.076 79 M_GMN_00001 H261 H 0 0.740 -7.639 4.220 80 M_GMN_00001 H262 H 0 -0.010 -6.499 5.339 81 M_GMN_00001 H281 H 0 -0.536 -4.095 2.434 82 M_GMN_00001 H282 H 0 -1.653 -5.319 3.040 83 M_GMN_00001 H291 H 0 -1.218 -4.565 5.347 84 M_GMN_00001 H292 H 0 -0.102 -3.341 4.740 85 M_GMN_00001 H293 H 0 -1.819 -3.242 4.345 86 M_GMN_00001 H301 H 0 2.440 -5.889 3.896 87 M_GMN_00001 H302 H 0 1.505 -4.908 5.026 88 M_GMN_00001 H311 H 0 2.988 -3.490 3.650 89 M_GMN_00001 H312 H 0 1.292 -3.136 3.316 90 M_GMN_00001 H313 H 0 2.227 -4.117 2.188 91 M_GMN_00001 H321 H 0 -0.340 -6.670 1.670 92 M_GMN_00001 H322 H 0 0.864 -5.414 1.376 93 M_GMN_00001 H331 H 0 2.616 -6.884 2.319 94 M_GMN_00001 H332 H 0 1.414 -8.139 2.613 95 M_GMN_00001 H333 H 0 1.801 -7.658 0.961 96 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GMN_00001 O2 C23 SING 1 M_GMN_00001 O2 C10 SING 2 M_GMN_00001 C20 C21 DOUB 3 M_GMN_00001 C20 C19 SING 4 M_GMN_00001 C20 H20 SING 5 M_GMN_00001 C21 C22 SING 6 M_GMN_00001 C21 O3 SING 7 M_GMN_00001 C22 C23 DOUB 8 M_GMN_00001 C22 O1 SING 9 M_GMN_00001 C23 C24 SING 10 M_GMN_00001 C24 C19 DOUB 11 M_GMN_00001 C24 H24 SING 12 M_GMN_00001 C19 H19 SING 13 M_GMN_00001 O1 C1 SING 14 M_GMN_00001 O3 C25 SING 15 M_GMN_00001 C1 C2 SING 16 M_GMN_00001 C1 H11 SING 17 M_GMN_00001 C1 H12 SING 18 M_GMN_00001 C2 N3 SING 19 M_GMN_00001 C2 H21 SING 20 M_GMN_00001 C2 H22 SING 21 M_GMN_00001 C4 C5 SING 22 M_GMN_00001 C4 N3 SING 23 M_GMN_00001 C4 H41 SING 24 M_GMN_00001 C4 H42 SING 25 M_GMN_00001 C5 H51 SING 26 M_GMN_00001 C5 H52 SING 27 M_GMN_00001 C5 H53 SING 28 M_GMN_00001 C6 C7 SING 29 M_GMN_00001 C6 N3 SING 30 M_GMN_00001 C6 H61 SING 31 M_GMN_00001 C6 H62 SING 32 M_GMN_00001 C7 H71 SING 33 M_GMN_00001 C7 H72 SING 34 M_GMN_00001 C7 H73 SING 35 M_GMN_00001 C8 C9 SING 36 M_GMN_00001 C8 N3 SING 37 M_GMN_00001 C8 H81 SING 38 M_GMN_00001 C8 H82 SING 39 M_GMN_00001 C9 H91 SING 40 M_GMN_00001 C9 H92 SING 41 M_GMN_00001 C9 H93 SING 42 M_GMN_00001 C10 C11 SING 43 M_GMN_00001 C10 H101 SING 44 M_GMN_00001 C10 H102 SING 45 M_GMN_00001 C11 N12 SING 46 M_GMN_00001 C11 H111 SING 47 M_GMN_00001 C11 H112 SING 48 M_GMN_00001 C13 C14 SING 49 M_GMN_00001 C13 N12 SING 50 M_GMN_00001 C13 H131 SING 51 M_GMN_00001 C13 H132 SING 52 M_GMN_00001 C14 H141 SING 53 M_GMN_00001 C14 H142 SING 54 M_GMN_00001 C14 H143 SING 55 M_GMN_00001 C15 C16 SING 56 M_GMN_00001 C15 N12 SING 57 M_GMN_00001 C15 H151 SING 58 M_GMN_00001 C15 H152 SING 59 M_GMN_00001 C16 H161 SING 60 M_GMN_00001 C16 H162 SING 61 M_GMN_00001 C16 H163 SING 62 M_GMN_00001 C17 C18 SING 63 M_GMN_00001 C17 N12 SING 64 M_GMN_00001 C17 H171 SING 65 M_GMN_00001 C17 H172 SING 66 M_GMN_00001 C18 H181 SING 67 M_GMN_00001 C18 H182 SING 68 M_GMN_00001 C18 H183 SING 69 M_GMN_00001 C25 C26 SING 70 M_GMN_00001 C25 H251 SING 71 M_GMN_00001 C25 H252 SING 72 M_GMN_00001 C26 N27 SING 73 M_GMN_00001 C26 H261 SING 74 M_GMN_00001 C26 H262 SING 75 M_GMN_00001 C28 C29 SING 76 M_GMN_00001 C28 N27 SING 77 M_GMN_00001 C28 H281 SING 78 M_GMN_00001 C28 H282 SING 79 M_GMN_00001 C29 H291 SING 80 M_GMN_00001 C29 H292 SING 81 M_GMN_00001 C29 H293 SING 82 M_GMN_00001 C30 C31 SING 83 M_GMN_00001 C30 N27 SING 84 M_GMN_00001 C30 H301 SING 85 M_GMN_00001 C30 H302 SING 86 M_GMN_00001 C31 H311 SING 87 M_GMN_00001 C31 H312 SING 88 M_GMN_00001 C31 H313 SING 89 M_GMN_00001 C32 C33 SING 90 M_GMN_00001 C32 N27 SING 91 M_GMN_00001 C32 H321 SING 92 M_GMN_00001 C32 H322 SING 93 M_GMN_00001 C33 H331 SING 94 M_GMN_00001 C33 H332 SING 95 M_GMN_00001 C33 H333 SING 96 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GMN_00001 SMILES 'CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC' M_GMN_00001 SMILES_CANONICAL 'CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC' M_GMN_00001 InChI ;InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3 ; M_GMN_00001 InChIKey OZLPUNFFCJDMJD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GMN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GMP_00001 # _pdbx_chem_comp_model.id M_GMP_00001 _pdbx_chem_comp_model.comp_id GMP # _pdbx_chem_comp_model_reference.model_id M_GMP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GUANSH10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GMP_00001 experiment_temperature 295.0 M_GMP_00001 publication_doi 10.1107/S0567740870003667 M_GMP_00001 r_factor 3.6 M_GMP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GMP_00001 "O5'" O 0 4.273 8.920 -6.542 1 M_GMP_00001 "C5'" C 0 3.024 8.276 -6.311 2 M_GMP_00001 "C4'" C 0 2.767 8.048 -4.838 3 M_GMP_00001 "O4'" O 0 3.937 7.399 -4.290 4 M_GMP_00001 "C3'" C 0 2.534 9.307 -3.996 5 M_GMP_00001 "O3'" O 0 1.571 8.996 -2.996 6 M_GMP_00001 "C2'" C 0 3.901 9.563 -3.381 7 M_GMP_00001 "O2'" O 0 3.885 10.341 -2.204 8 M_GMP_00001 "C1'" C 0 4.434 8.142 -3.196 9 M_GMP_00001 N9 N 0 5.886 8.074 -3.212 10 M_GMP_00001 C8 C 0 6.789 9.119 -3.266 11 M_GMP_00001 N7 N 0 8.030 8.729 -3.267 12 M_GMP_00001 C5 C 0 7.955 7.343 -3.211 13 M_GMP_00001 C6 C 0 8.993 6.374 -3.241 14 M_GMP_00001 O6 O 0 10.209 6.573 -3.315 15 M_GMP_00001 N1 N 0 8.481 5.084 -3.187 16 M_GMP_00001 C2 C 0 7.148 4.769 -3.142 17 M_GMP_00001 N2 N 0 6.857 3.462 -3.142 18 M_GMP_00001 N3 N 0 6.170 5.659 -3.112 19 M_GMP_00001 C4 C 0 6.647 6.925 -3.165 20 M_GMP_00001 "HO5'" H 0 5.021 8.235 -6.419 21 M_GMP_00001 "H5'1" H 0 2.304 8.753 -6.650 22 M_GMP_00001 "H5'2" H 0 2.972 7.327 -6.788 23 M_GMP_00001 "H4'" H 0 1.992 7.396 -4.725 24 M_GMP_00001 "H3'" H 0 2.181 10.099 -4.574 25 M_GMP_00001 "HO3'" H 0 1.466 9.777 -2.524 26 M_GMP_00001 "H2'" H 0 4.414 10.030 -4.020 27 M_GMP_00001 "HO2'" H 0 3.570 9.995 -1.562 28 M_GMP_00001 "H1'" H 0 4.138 7.729 -2.346 29 M_GMP_00001 H8 H 0 6.496 10.030 -3.269 30 M_GMP_00001 HN1 H 0 9.116 4.394 -3.216 31 M_GMP_00001 HN21 H 0 7.544 2.841 -3.131 32 M_GMP_00001 HN22 H 0 6.015 3.290 -3.216 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GMP_00001 "O5'" "C5'" SING 1 M_GMP_00001 "O5'" "HO5'" SING 2 M_GMP_00001 "C5'" "C4'" SING 3 M_GMP_00001 "C5'" "H5'1" SING 4 M_GMP_00001 "C5'" "H5'2" SING 5 M_GMP_00001 "C4'" "O4'" SING 6 M_GMP_00001 "C4'" "C3'" SING 7 M_GMP_00001 "C4'" "H4'" SING 8 M_GMP_00001 "O4'" "C1'" SING 9 M_GMP_00001 "C3'" "O3'" SING 10 M_GMP_00001 "C3'" "C2'" SING 11 M_GMP_00001 "C3'" "H3'" SING 12 M_GMP_00001 "O3'" "HO3'" SING 13 M_GMP_00001 "C2'" "O2'" SING 14 M_GMP_00001 "C2'" "C1'" SING 15 M_GMP_00001 "C2'" "H2'" SING 16 M_GMP_00001 "O2'" "HO2'" SING 17 M_GMP_00001 "C1'" N9 SING 18 M_GMP_00001 "C1'" "H1'" SING 19 M_GMP_00001 N9 C8 SING 20 M_GMP_00001 N9 C4 SING 21 M_GMP_00001 C8 N7 DOUB 22 M_GMP_00001 C8 H8 SING 23 M_GMP_00001 N7 C5 SING 24 M_GMP_00001 C5 C6 SING 25 M_GMP_00001 C5 C4 DOUB 26 M_GMP_00001 C6 O6 DOUB 27 M_GMP_00001 C6 N1 SING 28 M_GMP_00001 N1 C2 SING 29 M_GMP_00001 N1 HN1 SING 30 M_GMP_00001 C2 N2 SING 31 M_GMP_00001 C2 N3 DOUB 32 M_GMP_00001 N2 HN21 SING 33 M_GMP_00001 N2 HN22 SING 34 M_GMP_00001 N3 C4 SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GMP_00001 SMILES 'c1nc2c(=O)[nH]c(nc2n1C3C(C(C(O3)CO)O)O)N' M_GMP_00001 SMILES_CANONICAL 'c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N' M_GMP_00001 InChI ;InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 ; M_GMP_00001 InChIKey NYHBQMYGNKIUIF-UUOKFMHZSA-N # _pdbx_chem_comp_model_audit.model_id M_GMP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GNL_00001 # _pdbx_chem_comp_model.id M_GNL_00001 _pdbx_chem_comp_model.comp_id GNL # _pdbx_chem_comp_model_reference.model_id M_GNL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JOBGUD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GNL_00001 experiment_temperature 173.0 M_GNL_00001 publication_doi 10.1016/j.bmcl.2008.03.067 M_GNL_00001 r_factor 4.67 M_GNL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GNL_00001 C1 C 0 6.444 8.682 27.484 1 M_GNL_00001 S1 S 0 7.305 9.595 26.114 2 M_GNL_00001 C2 C 0 7.034 9.305 28.763 3 M_GNL_00001 N2 N 0 7.427 10.697 28.476 4 M_GNL_00001 C3 C 0 8.243 8.509 29.304 5 M_GNL_00001 O3 O 0 8.502 8.929 30.646 6 M_GNL_00001 C4 C 0 7.950 7.032 29.253 7 M_GNL_00001 O4 O 0 6.808 6.719 30.064 8 M_GNL_00001 C5 C 0 7.686 6.658 27.816 9 M_GNL_00001 O5 O 0 6.486 7.314 27.363 10 M_GNL_00001 C6 C 0 7.406 5.185 27.565 11 M_GNL_00001 O6 O 0 8.329 4.335 28.213 12 M_GNL_00001 C7 C 0 7.606 10.930 27.251 13 M_GNL_00001 C8 C 0 8.044 12.241 26.678 14 M_GNL_00001 H1 H 0 5.481 8.947 27.450 15 M_GNL_00001 H2 H 0 6.323 9.315 29.466 16 M_GNL_00001 H3 H 0 9.045 8.704 28.738 17 M_GNL_00001 HO3 H 0 9.365 9.257 30.761 18 M_GNL_00001 H4 H 0 8.743 6.525 29.587 19 M_GNL_00001 HO4 H 0 7.016 6.281 30.680 20 M_GNL_00001 H5 H 0 8.458 6.950 27.251 21 M_GNL_00001 H6 H 0 6.494 4.971 27.883 22 M_GNL_00001 H6A H 0 7.437 5.012 26.590 23 M_GNL_00001 HO6 H 0 7.901 3.780 28.876 24 M_GNL_00001 H8 H 0 8.932 12.141 26.274 25 M_GNL_00001 H8A H 0 7.405 12.530 25.995 26 M_GNL_00001 H8B H 0 8.084 12.912 27.391 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GNL_00001 C1 S1 SING 1 M_GNL_00001 C1 C2 SING 2 M_GNL_00001 C1 O5 SING 3 M_GNL_00001 S1 C7 SING 4 M_GNL_00001 C2 N2 SING 5 M_GNL_00001 C2 C3 SING 6 M_GNL_00001 N2 C7 DOUB 7 M_GNL_00001 C3 O3 SING 8 M_GNL_00001 C3 C4 SING 9 M_GNL_00001 C4 O4 SING 10 M_GNL_00001 C4 C5 SING 11 M_GNL_00001 C5 O5 SING 12 M_GNL_00001 C5 C6 SING 13 M_GNL_00001 C6 O6 SING 14 M_GNL_00001 C7 C8 SING 15 M_GNL_00001 C1 H1 SING 16 M_GNL_00001 C2 H2 SING 17 M_GNL_00001 C3 H3 SING 18 M_GNL_00001 O3 HO3 SING 19 M_GNL_00001 C4 H4 SING 20 M_GNL_00001 O4 HO4 SING 21 M_GNL_00001 C5 H5 SING 22 M_GNL_00001 C6 H6 SING 23 M_GNL_00001 C6 H6A SING 24 M_GNL_00001 O6 HO6 SING 25 M_GNL_00001 C8 H8 SING 26 M_GNL_00001 C8 H8A SING 27 M_GNL_00001 C8 H8B SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GNL_00001 SMILES 'CC1=NC2C(C(C(OC2S1)CO)O)O' M_GNL_00001 SMILES_CANONICAL 'CC1=N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O' M_GNL_00001 InChI ;InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1 ; M_GNL_00001 InChIKey DRHXTSWSUAJOJZ-JAJWTYFOSA-N # _pdbx_chem_comp_model_audit.model_id M_GNL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GOA_00001 # _pdbx_chem_comp_model.id M_GOA_00001 _pdbx_chem_comp_model.comp_id GOA # _pdbx_chem_comp_model_reference.model_id M_GOA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UPOBEH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GOA_00001 experiment_temperature 100.0 M_GOA_00001 publication_doi 10.1007/s10870-010-9957-6 M_GOA_00001 r_factor 3.3 M_GOA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GOA_00001 C1 C 0 -0.202 6.834 11.619 1 M_GOA_00001 C2 C 0 -1.227 6.886 12.718 2 M_GOA_00001 O11 O 0 0.450 5.855 11.362 3 M_GOA_00001 O12 O 0 -0.106 7.990 10.999 4 M_GOA_00001 O2 O 0 -1.264 5.626 13.356 5 M_GOA_00001 H22 H 0 -2.089 7.161 12.305 6 M_GOA_00001 H21 H 0 -0.919 7.590 13.326 7 M_GOA_00001 H12 H 0 0.446 7.955 10.417 8 M_GOA_00001 H2 H 0 -1.745 5.641 13.944 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GOA_00001 C1 C2 SING 1 M_GOA_00001 C1 O11 DOUB 2 M_GOA_00001 C1 O12 SING 3 M_GOA_00001 C2 O2 SING 4 M_GOA_00001 C2 H22 SING 5 M_GOA_00001 C2 H21 SING 6 M_GOA_00001 O12 H12 SING 7 M_GOA_00001 O2 H2 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GOA_00001 SMILES 'C(C(=O)O)O' M_GOA_00001 SMILES_CANONICAL 'C(C(=O)O)O' M_GOA_00001 InChI 'InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)' M_GOA_00001 InChIKey AEMRFAOFKBGASW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GOA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GOL_00001 # _pdbx_chem_comp_model.id M_GOL_00001 _pdbx_chem_comp_model.comp_id GOL # _pdbx_chem_comp_model_reference.model_id M_GOL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GLCROL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GOL_00001 experiment_temperature 143.0 M_GOL_00001 publication_doi 10.1246/bcsj.20120300 M_GOL_00001 r_factor 3.85 M_GOL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GOL_00001 C1 C 0 0.139 1.915 1.404 1 M_GOL_00001 O1 O 0 0.906 1.954 2.613 2 M_GOL_00001 C2 C 0 0.341 0.578 0.753 3 M_GOL_00001 O2 O 0 1.728 0.483 0.384 4 M_GOL_00001 C3 C 0 -0.553 0.406 -0.468 5 M_GOL_00001 O3 O 0 -0.355 -0.865 -1.082 6 M_GOL_00001 H11 H 0 -0.821 2.052 1.607 7 M_GOL_00001 H12 H 0 0.434 2.636 0.793 8 M_GOL_00001 HO1 H 0 0.612 2.512 3.011 9 M_GOL_00001 H2 H 0 0.130 -0.142 1.414 10 M_GOL_00001 HO2 H 0 1.906 -0.308 0.150 11 M_GOL_00001 H31 H 0 -0.356 1.121 -1.123 12 M_GOL_00001 H32 H 0 -1.501 0.495 -0.196 13 M_GOL_00001 HO3 H 0 0.352 -0.854 -1.474 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GOL_00001 C1 O1 SING 1 M_GOL_00001 C1 C2 SING 2 M_GOL_00001 C1 H11 SING 3 M_GOL_00001 C1 H12 SING 4 M_GOL_00001 O1 HO1 SING 5 M_GOL_00001 C2 O2 SING 6 M_GOL_00001 C2 C3 SING 7 M_GOL_00001 C2 H2 SING 8 M_GOL_00001 O2 HO2 SING 9 M_GOL_00001 C3 O3 SING 10 M_GOL_00001 C3 H31 SING 11 M_GOL_00001 C3 H32 SING 12 M_GOL_00001 O3 HO3 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GOL_00001 SMILES 'C(C(CO)O)O' M_GOL_00001 SMILES_CANONICAL 'C(C(CO)O)O' M_GOL_00001 InChI 'InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2' M_GOL_00001 InChIKey PEDCQBHIVMGVHV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GOL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GOX_00001 # _pdbx_chem_comp_model.id M_GOX_00001 _pdbx_chem_comp_model.comp_id GOX # _pdbx_chem_comp_model_reference.model_id M_GOX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HASDAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GOX_00001 experiment_temperature 173.0 M_GOX_00001 publication_doi 10.1002/hlca.19930760723 M_GOX_00001 r_factor 2.49 M_GOX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GOX_00001 C1 C 0 7.576 24.467 0.938 1 M_GOX_00001 N1 N 0 8.279 25.518 1.211 2 M_GOX_00001 C2 C 0 6.283 24.665 0.186 3 M_GOX_00001 N5 N 0 7.931 23.185 1.225 4 M_GOX_00001 O7 O 0 9.470 25.139 1.909 5 M_GOX_00001 O2 O 0 5.922 26.037 0.213 6 M_GOX_00001 C3 C 0 5.191 23.787 0.803 7 M_GOX_00001 O3 O 0 3.985 23.995 0.089 8 M_GOX_00001 C4 C 0 5.620 22.326 0.720 9 M_GOX_00001 O4 O 0 4.628 21.515 1.344 10 M_GOX_00001 C5 C 0 6.955 22.104 1.441 11 M_GOX_00001 C6 C 0 7.601 20.770 1.076 12 M_GOX_00001 O6 O 0 7.867 20.638 -0.320 13 M_GOX_00001 HC2 H 0 6.428 24.385 -0.731 14 M_GOX_00001 HN5 H 0 8.628 23.124 1.766 15 M_GOX_00001 HO7 H 0 9.663 25.895 2.253 16 M_GOX_00001 HO2 H 0 5.479 26.218 -0.511 17 M_GOX_00001 HC3 H 0 5.098 24.052 1.785 18 M_GOX_00001 HO3 H 0 3.466 24.481 0.609 19 M_GOX_00001 HC4 H 0 5.716 22.093 -0.281 20 M_GOX_00001 HO4 H 0 4.551 20.769 0.932 21 M_GOX_00001 HC5 H 0 6.737 22.056 2.468 22 M_GOX_00001 HC61 H 0 6.960 20.039 1.302 23 M_GOX_00001 HC62 H 0 8.427 20.658 1.579 24 M_GOX_00001 HO6 H 0 8.535 21.179 -0.525 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GOX_00001 C1 N1 DOUB 1 M_GOX_00001 C1 C2 SING 2 M_GOX_00001 C1 N5 SING 3 M_GOX_00001 N1 O7 SING 4 M_GOX_00001 C2 O2 SING 5 M_GOX_00001 C2 C3 SING 6 M_GOX_00001 C2 HC2 SING 7 M_GOX_00001 N5 C5 SING 8 M_GOX_00001 N5 HN5 SING 9 M_GOX_00001 O7 HO7 SING 10 M_GOX_00001 O2 HO2 SING 11 M_GOX_00001 C3 O3 SING 12 M_GOX_00001 C3 C4 SING 13 M_GOX_00001 C3 HC3 SING 14 M_GOX_00001 O3 HO3 SING 15 M_GOX_00001 C4 O4 SING 16 M_GOX_00001 C4 C5 SING 17 M_GOX_00001 C4 HC4 SING 18 M_GOX_00001 O4 HO4 SING 19 M_GOX_00001 C5 C6 SING 20 M_GOX_00001 C5 HC5 SING 21 M_GOX_00001 C6 O6 SING 22 M_GOX_00001 C6 HC61 SING 23 M_GOX_00001 C6 HC62 SING 24 M_GOX_00001 O6 HO6 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GOX_00001 SMILES 'C(C1C(C(C(C(=NO)N1)O)O)O)O' M_GOX_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@H](/C(=N/O)/N1)O)O)O)O' M_GOX_00001 InChI ;InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1 ; M_GOX_00001 InChIKey VBXHGXTYZGYTQG-SQOUGZDYSA-N # _pdbx_chem_comp_model_audit.model_id M_GOX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GP9_00001 # _pdbx_chem_comp_model.id M_GP9_00001 _pdbx_chem_comp_model.comp_id GP9 # _pdbx_chem_comp_model_reference.model_id M_GP9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SGLYCP02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GP9_00001 experiment_temperature 295.0 M_GP9_00001 publication_doi 10.1107/S0567740880006814 M_GP9_00001 r_factor 4.4 M_GP9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GP9_00001 C2 C 0 0.971 0.824 3.365 1 M_GP9_00001 C3 C 0 2.298 0.645 4.095 2 M_GP9_00001 C4 C 0 2.520 -0.784 4.533 3 M_GP9_00001 O2 O 0 0.832 2.153 2.871 4 M_GP9_00001 O3 O 0 2.383 1.559 5.198 5 M_GP9_00001 O4 O 0 1.374 -1.337 5.186 6 M_GP9_00001 P1 P 0 1.181 -1.209 6.803 7 M_GP9_00001 O8 O 0 2.397 -1.822 7.467 8 M_GP9_00001 O9 O -1 -0.082 -1.994 7.028 9 M_GP9_00001 O10 O -1 1.051 0.271 7.112 10 M_GP9_00001 H21 H 0 0.227 0.677 3.992 11 M_GP9_00001 H22 H 0 0.862 0.175 2.648 12 M_GP9_00001 H3 H 0 3.062 0.877 3.500 13 M_GP9_00001 HA H 0 1.188 2.122 2.076 14 M_GP9_00001 H41 H 0 3.321 -0.835 5.097 15 M_GP9_00001 H42 H 0 2.727 -1.362 3.753 16 M_GP9_00001 HB H 0 1.857 1.286 5.776 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GP9_00001 C2 C3 SING 1 M_GP9_00001 C2 O2 SING 2 M_GP9_00001 C3 C4 SING 3 M_GP9_00001 C3 O3 SING 4 M_GP9_00001 C3 H3 SING 5 M_GP9_00001 C4 O4 SING 6 M_GP9_00001 O4 P1 SING 7 M_GP9_00001 P1 O8 DOUB 8 M_GP9_00001 P1 O9 SING 9 M_GP9_00001 P1 O10 SING 10 M_GP9_00001 C2 H21 SING 11 M_GP9_00001 C2 H22 SING 12 M_GP9_00001 O2 HA SING 13 M_GP9_00001 C4 H41 SING 14 M_GP9_00001 C4 H42 SING 15 M_GP9_00001 O3 HB SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GP9_00001 SMILES 'C(C(COP(=O)([O-])[O-])O)O' M_GP9_00001 SMILES_CANONICAL 'C([C@H](COP(=O)([O-])[O-])O)O' M_GP9_00001 InChI 'InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/s1' M_GP9_00001 InChIKey AWUCVROLDVIAJX-GSVOUGTGSA-L # _pdbx_chem_comp_model_audit.model_id M_GP9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GRE_00001 # _pdbx_chem_comp_model.id M_GRE_00001 _pdbx_chem_comp_model.comp_id GRE # _pdbx_chem_comp_model_reference.model_id M_GRE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEZJAB01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GRE_00001 experiment_temperature 295.0 M_GRE_00001 publication_doi 10.1007/BF01668234 M_GRE_00001 r_factor 3.1 M_GRE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GRE_00001 C1A C 0 0.119 3.915 1.420 1 M_GRE_00001 O1A O 0 1.053 4.770 1.241 2 M_GRE_00001 O2A O 0 -0.878 3.861 0.614 3 M_GRE_00001 C1 C 0 0.192 2.993 2.544 4 M_GRE_00001 C2 C 0 -0.756 1.972 2.723 5 M_GRE_00001 C3 C 0 -0.700 1.120 3.810 6 M_GRE_00001 C4 C 0 0.309 1.279 4.738 7 M_GRE_00001 C5 C 0 1.260 2.258 4.596 8 M_GRE_00001 C6 C 0 1.219 3.112 3.519 9 M_GRE_00001 O2 O 0 -1.759 1.731 1.825 10 M_GRE_00001 O6 O 0 2.183 4.069 3.456 11 M_GRE_00001 HO2A H 0 -0.938 4.743 -0.307 12 M_GRE_00001 H3 H 0 -1.392 0.407 3.917 13 M_GRE_00001 H4 H 0 0.358 0.663 5.521 14 M_GRE_00001 H5 H 0 1.978 2.361 5.292 15 M_GRE_00001 HO2 H 0 -1.762 2.455 1.239 16 M_GRE_00001 HO6 H 0 2.094 4.702 2.690 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GRE_00001 C1A O1A DOUB 1 M_GRE_00001 C1A O2A SING 2 M_GRE_00001 C1A C1 SING 3 M_GRE_00001 O2A HO2A SING 4 M_GRE_00001 C1 C2 DOUB 5 M_GRE_00001 C1 C6 SING 6 M_GRE_00001 C2 C3 SING 7 M_GRE_00001 C2 O2 SING 8 M_GRE_00001 C3 C4 DOUB 9 M_GRE_00001 C3 H3 SING 10 M_GRE_00001 C4 C5 SING 11 M_GRE_00001 C4 H4 SING 12 M_GRE_00001 C5 C6 DOUB 13 M_GRE_00001 C5 H5 SING 14 M_GRE_00001 C6 O6 SING 15 M_GRE_00001 O2 HO2 SING 16 M_GRE_00001 O6 HO6 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GRE_00001 SMILES 'c1cc(c(c(c1)O)C(=O)O)O' M_GRE_00001 SMILES_CANONICAL 'c1cc(c(c(c1)O)C(=O)O)O' M_GRE_00001 InChI 'InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)' M_GRE_00001 InChIKey AKEUNCKRJATALU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GRE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GRO_00001 # _pdbx_chem_comp_model.id M_GRO_00001 _pdbx_chem_comp_model.comp_id GRO # _pdbx_chem_comp_model_reference.model_id M_GRO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GOGPEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GRO_00001 experiment_temperature 173.0 M_GRO_00001 publication_doi 10.1107/S0108768108034526 M_GRO_00001 r_factor 3.36 M_GRO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GRO_00001 O2 O 0 4.317 2.755 1.144 1 M_GRO_00001 C1 C 0 4.026 3.976 0.759 2 M_GRO_00001 O1 O 0 3.166 4.202 -0.056 3 M_GRO_00001 C2 C 0 4.844 5.041 1.439 4 M_GRO_00001 C3 C 0 6.326 4.792 1.187 5 M_GRO_00001 "C1'" C 0 4.439 5.107 2.903 6 M_GRO_00001 "C6'" C 0 5.175 4.531 3.915 7 M_GRO_00001 "C5'" C 0 4.735 4.598 5.232 8 M_GRO_00001 "C4'" C 0 3.555 5.221 5.542 9 M_GRO_00001 "C3'" C 0 2.807 5.801 4.544 10 M_GRO_00001 "C2'" C 0 3.255 5.754 3.232 11 M_GRO_00001 HO2 H 0 3.865 2.115 0.636 12 M_GRO_00001 HC2 H 0 4.608 5.918 1.019 13 M_GRO_00001 HC31 H 0 6.500 4.805 0.223 14 M_GRO_00001 HC32 H 0 6.853 5.492 1.625 15 M_GRO_00001 HC33 H 0 6.576 3.918 1.553 16 M_GRO_00001 "HC6'" H 0 5.988 4.084 3.712 17 M_GRO_00001 "HC5'" H 0 5.257 4.210 5.923 18 M_GRO_00001 "HC4'" H 0 3.255 5.252 6.442 19 M_GRO_00001 "HC3'" H 0 1.986 6.232 4.753 20 M_GRO_00001 "HC2'" H 0 2.744 6.172 2.547 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GRO_00001 O2 C1 SING 1 M_GRO_00001 O2 HO2 SING 2 M_GRO_00001 C1 O1 DOUB 3 M_GRO_00001 C1 C2 SING 4 M_GRO_00001 C2 C3 SING 5 M_GRO_00001 C2 "C1'" SING 6 M_GRO_00001 C2 HC2 SING 7 M_GRO_00001 C3 HC31 SING 8 M_GRO_00001 C3 HC32 SING 9 M_GRO_00001 C3 HC33 SING 10 M_GRO_00001 "C1'" "C6'" DOUB 11 M_GRO_00001 "C1'" "C2'" SING 12 M_GRO_00001 "C6'" "C5'" SING 13 M_GRO_00001 "C6'" "HC6'" SING 14 M_GRO_00001 "C5'" "C4'" DOUB 15 M_GRO_00001 "C5'" "HC5'" SING 16 M_GRO_00001 "C4'" "C3'" SING 17 M_GRO_00001 "C4'" "HC4'" SING 18 M_GRO_00001 "C3'" "C2'" DOUB 19 M_GRO_00001 "C3'" "HC3'" SING 20 M_GRO_00001 "C2'" "HC2'" SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GRO_00001 SMILES 'CC(c1ccccc1)C(=O)O' M_GRO_00001 SMILES_CANONICAL 'C[C@H](c1ccccc1)C(=O)O' M_GRO_00001 InChI 'InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1' M_GRO_00001 InChIKey YPGCWEMNNLXISK-SSDOTTSWSA-N # _pdbx_chem_comp_model_audit.model_id M_GRO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GTQ_00001 # _pdbx_chem_comp_model.id M_GTQ_00001 _pdbx_chem_comp_model.comp_id GTQ # _pdbx_chem_comp_model_reference.model_id M_GTQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEKSAB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GTQ_00001 experiment_temperature 295.0 M_GTQ_00001 publication_doi 10.1021/cg301267h M_GTQ_00001 r_factor 3.02 M_GTQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GTQ_00001 OAA O 0 2.697 2.592 0.293 1 M_GTQ_00001 OAB O 0 0.992 1.529 1.250 2 M_GTQ_00001 OAC O 0 2.993 7.073 2.409 3 M_GTQ_00001 OAD O 0 -0.209 2.674 3.300 4 M_GTQ_00001 CAE C 0 1.270 5.965 3.596 5 M_GTQ_00001 CAF C 0 0.468 4.878 3.804 6 M_GTQ_00001 CAG C 0 2.341 4.842 1.787 7 M_GTQ_00001 CAH C 0 1.719 2.526 1.157 8 M_GTQ_00001 CAI C 0 2.215 5.962 2.588 9 M_GTQ_00001 CAJ C 0 0.597 3.735 3.022 10 M_GTQ_00001 CAK C 0 1.546 3.721 1.994 11 M_GTQ_00001 HOAA H 0 2.696 1.864 -0.390 12 M_GTQ_00001 HOAC H 0 3.665 6.942 1.730 13 M_GTQ_00001 HOAD H 0 0.070 2.006 2.685 14 M_GTQ_00001 HAE H 0 1.176 6.714 4.138 15 M_GTQ_00001 HAF H 0 -0.174 4.902 4.479 16 M_GTQ_00001 HAG H 0 2.966 4.839 1.100 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GTQ_00001 CAH OAA SING 1 M_GTQ_00001 OAA HOAA SING 2 M_GTQ_00001 OAB CAH DOUB 3 M_GTQ_00001 OAC CAI SING 4 M_GTQ_00001 OAC HOAC SING 5 M_GTQ_00001 CAJ OAD SING 6 M_GTQ_00001 OAD HOAD SING 7 M_GTQ_00001 CAI CAE DOUB 8 M_GTQ_00001 CAE CAF SING 9 M_GTQ_00001 CAE HAE SING 10 M_GTQ_00001 CAJ CAF DOUB 11 M_GTQ_00001 CAF HAF SING 12 M_GTQ_00001 CAG CAK DOUB 13 M_GTQ_00001 CAG CAI SING 14 M_GTQ_00001 CAG HAG SING 15 M_GTQ_00001 CAH CAK SING 16 M_GTQ_00001 CAK CAJ SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GTQ_00001 SMILES 'c1cc(c(cc1O)C(=O)O)O' M_GTQ_00001 SMILES_CANONICAL 'c1cc(c(cc1O)C(=O)O)O' M_GTQ_00001 InChI 'InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)' M_GTQ_00001 InChIKey WXTMDXOMEHJXQO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GTQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GUA_00001 # _pdbx_chem_comp_model.id M_GUA_00001 _pdbx_chem_comp_model.comp_id GUA # _pdbx_chem_comp_model_reference.model_id M_GUA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ENIBUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GUA_00001 experiment_temperature 100.0 M_GUA_00001 publication_doi 10.1021/cg100514g M_GUA_00001 r_factor 3.38 M_GUA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GUA_00001 C1 C 0 4.864 2.074 3.499 1 M_GUA_00001 C2 C 0 5.365 2.473 2.146 2 M_GUA_00001 C3 C 0 5.600 1.309 1.208 3 M_GUA_00001 C4 C 0 5.970 1.785 -0.198 4 M_GUA_00001 C5 C 0 7.118 2.740 -0.150 5 M_GUA_00001 O1 O 0 4.627 0.926 3.807 6 M_GUA_00001 O2 O 0 4.695 3.097 4.306 7 M_GUA_00001 O3 O 0 6.993 3.936 -0.353 8 M_GUA_00001 O4 O 0 8.260 2.185 0.193 9 M_GUA_00001 H21 H 0 6.215 2.970 2.254 10 M_GUA_00001 H22 H 0 4.709 3.088 1.732 11 M_GUA_00001 H31 H 0 4.780 0.757 1.161 12 M_GUA_00001 H32 H 0 6.329 0.743 1.565 13 M_GUA_00001 H41 H 0 6.214 1.005 -0.757 14 M_GUA_00001 H42 H 0 5.189 2.229 -0.612 15 M_GUA_00001 HO2 H 0 4.417 2.824 5.049 16 M_GUA_00001 HO4 H 0 8.850 2.779 0.264 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GUA_00001 C1 C2 SING 1 M_GUA_00001 C1 O1 DOUB 2 M_GUA_00001 C1 O2 SING 3 M_GUA_00001 C2 C3 SING 4 M_GUA_00001 C2 H21 SING 5 M_GUA_00001 C2 H22 SING 6 M_GUA_00001 C3 C4 SING 7 M_GUA_00001 C3 H31 SING 8 M_GUA_00001 C3 H32 SING 9 M_GUA_00001 C4 C5 SING 10 M_GUA_00001 C4 H41 SING 11 M_GUA_00001 C4 H42 SING 12 M_GUA_00001 C5 O3 DOUB 13 M_GUA_00001 C5 O4 SING 14 M_GUA_00001 O2 HO2 SING 15 M_GUA_00001 O4 HO4 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GUA_00001 SMILES 'C(CC(=O)O)CC(=O)O' M_GUA_00001 SMILES_CANONICAL 'C(CC(=O)O)CC(=O)O' M_GUA_00001 InChI 'InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)' M_GUA_00001 InChIKey JFCQEDHGNNZCLN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GUA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GVH_00001 # _pdbx_chem_comp_model.id M_GVH_00001 _pdbx_chem_comp_model.comp_id GVH # _pdbx_chem_comp_model_reference.model_id M_GVH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HUWJEP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GVH_00001 experiment_temperature 100.0 M_GVH_00001 publication_doi 10.1039/b920854b M_GVH_00001 r_factor 2.36 M_GVH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GVH_00001 N1 N 0 6.008 0.417 21.879 1 M_GVH_00001 C2 C 0 5.276 1.465 21.449 2 M_GVH_00001 C3 C 0 5.736 2.529 20.666 3 M_GVH_00001 C4 C 0 7.066 2.520 20.313 4 M_GVH_00001 C20 C 0 4.596 3.374 20.462 5 M_GVH_00001 C5 C 0 7.844 1.459 20.732 6 M_GVH_00001 C6 C 0 7.297 0.447 21.507 7 M_GVH_00001 N7 N 0 3.941 1.616 21.711 8 M_GVH_00001 C8 C 0 3.532 2.779 21.103 9 M_GVH_00001 H6 H 0 7.864 -0.261 21.788 10 M_GVH_00001 H7 H 0 3.404 0.916 22.153 11 M_GVH_00001 H4 H 0 7.439 3.224 19.796 12 M_GVH_00001 H20 H 0 4.577 4.189 19.975 13 M_GVH_00001 H5 H 0 8.761 1.423 20.489 14 M_GVH_00001 H8 H 0 2.645 3.122 21.124 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GVH_00001 N1 C2 SING 1 M_GVH_00001 C2 C3 DOUB 2 M_GVH_00001 C3 C4 SING 3 M_GVH_00001 C3 C20 SING 4 M_GVH_00001 C4 C5 DOUB 5 M_GVH_00001 N1 C6 DOUB 6 M_GVH_00001 C5 C6 SING 7 M_GVH_00001 C2 N7 SING 8 M_GVH_00001 C20 C8 DOUB 9 M_GVH_00001 N7 C8 SING 10 M_GVH_00001 C6 H6 SING 11 M_GVH_00001 N7 H7 SING 12 M_GVH_00001 C4 H4 SING 13 M_GVH_00001 C20 H20 SING 14 M_GVH_00001 C5 H5 SING 15 M_GVH_00001 C8 H8 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GVH_00001 SMILES 'c1cc2cc[nH]c2nc1' M_GVH_00001 SMILES_CANONICAL 'c1cc2cc[nH]c2nc1' M_GVH_00001 InChI 'InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)' M_GVH_00001 InChIKey MVXVYAKCVDQRLW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GVH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_GYP_00001 # _pdbx_chem_comp_model.id M_GYP_00001 _pdbx_chem_comp_model.comp_id GYP # _pdbx_chem_comp_model_reference.model_id M_GYP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MGLUCP11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GYP_00001 experiment_temperature 295.0 M_GYP_00001 publication_doi 10.1107/S0567740877004567 M_GYP_00001 r_factor 4.5 M_GYP_00001 all_atoms_have_sites Y M_GYP_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GYP_00001 C1 C 0 -5.076 5.541 2.342 1 M_GYP_00001 C2 C 0 -6.429 6.079 1.876 2 M_GYP_00001 C3 C 0 -7.466 5.864 2.967 3 M_GYP_00001 C4 C 0 -7.502 4.380 3.344 4 M_GYP_00001 C5 C 0 -6.100 3.892 3.713 5 M_GYP_00001 C6 C 0 -6.065 2.395 3.946 6 M_GYP_00001 C7 C 0 -3.369 6.025 3.907 7 M_GYP_00001 O1 O 0 -4.671 6.334 3.425 8 M_GYP_00001 O2 O 0 -6.338 7.423 1.458 9 M_GYP_00001 O3 O 0 -8.737 6.280 2.489 10 M_GYP_00001 O4 O 0 -8.328 4.145 4.467 11 M_GYP_00001 O5 O 0 -5.169 4.168 2.666 12 M_GYP_00001 O6 O 0 -4.882 1.995 4.623 13 M_GYP_00001 H1 H 0 -4.324 5.596 1.530 14 M_GYP_00001 H2 H 0 -6.737 5.507 0.996 15 M_GYP_00001 H3 H 0 -7.200 6.448 3.855 16 M_GYP_00001 H4 H 0 -7.865 3.833 2.470 17 M_GYP_00001 H5 H 0 -5.789 4.397 4.633 18 M_GYP_00001 H6C1 H 0 -6.153 1.877 3.007 19 M_GYP_00001 H6C2 H 0 -6.908 2.128 4.573 20 M_GYP_00001 H7C1 H 0 -3.329 5.043 4.341 21 M_GYP_00001 H7C2 H 0 -3.117 6.749 4.625 22 M_GYP_00001 H7C3 H 0 -2.660 6.040 3.117 23 M_GYP_00001 HA H 0 -6.255 8.023 2.234 24 M_GYP_00001 HB H 0 -9.260 6.728 3.170 25 M_GYP_00001 HC H 0 -9.197 4.414 4.307 26 M_GYP_00001 H6 H 0 -4.187 1.834 3.972 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GYP_00001 C1 C2 SING 1 M_GYP_00001 C1 O1 SING 2 M_GYP_00001 C1 O5 SING 3 M_GYP_00001 C1 H1 SING 4 M_GYP_00001 C2 C3 SING 5 M_GYP_00001 C2 O2 SING 6 M_GYP_00001 C2 H2 SING 7 M_GYP_00001 C3 C4 SING 8 M_GYP_00001 C3 O3 SING 9 M_GYP_00001 C3 H3 SING 10 M_GYP_00001 C4 C5 SING 11 M_GYP_00001 C4 O4 SING 12 M_GYP_00001 C4 H4 SING 13 M_GYP_00001 C5 C6 SING 14 M_GYP_00001 C5 O5 SING 15 M_GYP_00001 C5 H5 SING 16 M_GYP_00001 C6 O6 SING 17 M_GYP_00001 C6 H6C1 SING 18 M_GYP_00001 C6 H6C2 SING 19 M_GYP_00001 C7 O1 SING 20 M_GYP_00001 C7 H7C1 SING 21 M_GYP_00001 C7 H7C2 SING 22 M_GYP_00001 C7 H7C3 SING 23 M_GYP_00001 O2 HA SING 24 M_GYP_00001 O3 HB SING 25 M_GYP_00001 O4 HC SING 26 M_GYP_00001 O6 H6 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GYP_00001 SMILES 'COC1C(C(C(C(O1)CO)O)O)O' M_GYP_00001 SMILES_CANONICAL 'CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O' M_GYP_00001 InChI ;InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 ; M_GYP_00001 InChIKey HOVAGTYPODGVJG-ZFYZTMLRSA-N # _pdbx_chem_comp_model_audit.model_id M_GYP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_H2S_00001 # _pdbx_chem_comp_model.id M_H2S_00001 _pdbx_chem_comp_model.comp_id H2S # _pdbx_chem_comp_model_reference.model_id M_H2S_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZVLG11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_H2S_00001 experiment_temperature 295.0 M_H2S_00001 publication_doi None M_H2S_00001 r_factor 4.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_H2S_00001 S S 0 0.000 0.000 2.744 1 M_H2S_00001 HS1 H 0 1.300 0.000 2.744 2 M_H2S_00001 HS2 H 0 -0.270 0.000 4.016 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_H2S_00001 S HS1 SING 1 M_H2S_00001 S HS2 SING 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_H2S_00001 SMILES S M_H2S_00001 SMILES_CANONICAL S M_H2S_00001 InChI InChI=1S/H2S/h1H2 M_H2S_00001 InChIKey RWSOTUBLDIXVET-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_H2S_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_H35_00001 # _pdbx_chem_comp_model.id M_H35_00001 _pdbx_chem_comp_model.comp_id H35 # _pdbx_chem_comp_model_reference.model_id M_H35_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ALEWUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_H35_00001 experiment_temperature 120.0 M_H35_00001 publication_doi 10.1016/j.ica.2010.08.040 M_H35_00001 r_factor 2.46 M_H35_00001 all_atoms_have_sites Y M_H35_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_H35_00001 CAM C 0 -5.248 1.477 9.523 1 M_H35_00001 CAO C 0 -6.234 1.159 10.514 2 M_H35_00001 CAN C 0 -6.305 2.206 11.328 3 M_H35_00001 OAL O 0 -5.421 3.185 10.930 4 M_H35_00001 CAK C 0 -4.783 2.700 9.819 5 M_H35_00001 CAP C 0 -3.795 3.663 9.252 6 M_H35_00001 N6 N 0 -3.029 3.061 8.159 7 M_H35_00001 C6 C 0 -2.038 3.741 7.570 8 M_H35_00001 N1 N 0 -1.743 4.977 8.038 9 M_H35_00001 C2 C 0 -0.742 5.664 7.486 10 M_H35_00001 N3 N 0 0.046 5.285 6.476 11 M_H35_00001 C4 C 0 -0.247 4.050 5.994 12 M_H35_00001 C5 C 0 -1.265 3.254 6.493 13 M_H35_00001 N7 N 0 -1.228 2.101 5.732 14 M_H35_00001 C8 C 0 -0.238 2.237 4.844 15 M_H35_00001 N9 N 0 0.394 3.405 4.963 16 M_H35_00001 HAM H 0 -4.976 0.928 8.797 17 M_H35_00001 HAO H 0 -6.739 0.357 10.576 18 M_H35_00001 HAN H 0 -6.882 2.270 12.080 19 M_H35_00001 HAP1 H 0 -4.271 4.464 8.918 20 M_H35_00001 HAP2 H 0 -3.174 3.954 9.967 21 M_H35_00001 H6 H 0 -3.223 2.246 7.887 22 M_H35_00001 H2 H 0 -0.569 6.523 7.854 23 M_H35_00001 H7 H 0 -1.759 1.404 5.817 24 M_H35_00001 H8 H 0 -0.009 1.575 4.201 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_H35_00001 CAM CAO SING 1 M_H35_00001 CAO CAN DOUB 2 M_H35_00001 CAN OAL SING 3 M_H35_00001 CAM CAK DOUB 4 M_H35_00001 OAL CAK SING 5 M_H35_00001 CAK CAP SING 6 M_H35_00001 CAP N6 SING 7 M_H35_00001 N6 C6 SING 8 M_H35_00001 C6 N1 SING 9 M_H35_00001 N1 C2 DOUB 10 M_H35_00001 C2 N3 SING 11 M_H35_00001 N3 C4 DOUB 12 M_H35_00001 C6 C5 DOUB 13 M_H35_00001 C4 C5 SING 14 M_H35_00001 C5 N7 SING 15 M_H35_00001 N7 C8 SING 16 M_H35_00001 C4 N9 SING 17 M_H35_00001 C8 N9 DOUB 18 M_H35_00001 CAM HAM SING 19 M_H35_00001 CAO HAO SING 20 M_H35_00001 CAN HAN SING 21 M_H35_00001 CAP HAP1 SING 22 M_H35_00001 CAP HAP2 SING 23 M_H35_00001 N6 H6 SING 24 M_H35_00001 C2 H2 SING 25 M_H35_00001 N7 H7 SING 26 M_H35_00001 C8 H8 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_H35_00001 SMILES 'c1cc(oc1)CNc2c3c(nc[nH]3)ncn2' M_H35_00001 SMILES_CANONICAL 'c1cc(oc1)CNc2c3c(nc[nH]3)ncn2' M_H35_00001 InChI ;InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) ; M_H35_00001 InChIKey QANMHLXAZMSUEX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_H35_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_H3R_00001 # _pdbx_chem_comp_model.id M_H3R_00001 _pdbx_chem_comp_model.comp_id H3R # _pdbx_chem_comp_model_reference.model_id M_H3R_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OBORAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_H3R_00001 experiment_temperature 298.0 M_H3R_00001 publication_doi 10.1016/j.ica.2004.03.016 M_H3R_00001 r_factor 3.83 M_H3R_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_H3R_00001 C1 C 0 -0.958 4.744 1.800 1 M_H3R_00001 C2 C 0 -2.344 5.191 1.508 2 M_H3R_00001 C3 C 0 0.238 5.112 1.167 3 M_H3R_00001 C7 C 0 3.280 5.319 0.740 4 M_H3R_00001 C8 C 0 3.504 3.411 2.127 5 M_H3R_00001 C9 C 0 4.639 5.291 0.490 6 M_H3R_00001 C10 C 0 4.874 3.397 1.869 7 M_H3R_00001 C11 C 0 5.430 4.313 1.052 8 M_H3R_00001 C12 C 0 1.246 4.406 1.788 9 M_H3R_00001 N13 N 0 0.624 3.662 2.719 10 M_H3R_00001 C4 C 0 2.694 4.371 1.563 11 M_H3R_00001 N3 N 0 -0.724 3.853 2.752 12 M_H3R_00001 H21C H 0 -2.349 6.137 1.356 13 M_H3R_00001 H22C H 0 -2.667 4.740 0.723 14 M_H3R_00001 H23C H 0 -2.912 4.982 2.254 15 M_H3R_00001 H3 H 0 0.331 5.715 0.467 16 M_H3R_00001 H7 H 0 2.753 5.982 0.354 17 M_H3R_00001 H9 H 0 5.021 5.935 -0.062 18 M_H3R_00001 H8 H 0 3.133 2.764 2.685 19 M_H3R_00001 H10 H 0 5.410 2.749 2.267 20 M_H3R_00001 H11 H 0 6.343 4.286 0.867 21 M_H3R_00001 H13 H 0 1.054 3.071 3.169 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_H3R_00001 C1 C2 SING 1 M_H3R_00001 C1 C3 SING 2 M_H3R_00001 C1 N3 DOUB 3 M_H3R_00001 C3 C12 DOUB 4 M_H3R_00001 C7 C9 SING 5 M_H3R_00001 C7 C4 DOUB 6 M_H3R_00001 C8 C10 DOUB 7 M_H3R_00001 C8 C4 SING 8 M_H3R_00001 C9 C11 DOUB 9 M_H3R_00001 C10 C11 SING 10 M_H3R_00001 C12 N13 SING 11 M_H3R_00001 C12 C4 SING 12 M_H3R_00001 N13 N3 SING 13 M_H3R_00001 C2 H21C SING 14 M_H3R_00001 C2 H22C SING 15 M_H3R_00001 C2 H23C SING 16 M_H3R_00001 C3 H3 SING 17 M_H3R_00001 C7 H7 SING 18 M_H3R_00001 C9 H9 SING 19 M_H3R_00001 C8 H8 SING 20 M_H3R_00001 C10 H10 SING 21 M_H3R_00001 C11 H11 SING 22 M_H3R_00001 N13 H13 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_H3R_00001 SMILES 'Cc1cc([nH]n1)c2ccccc2' M_H3R_00001 SMILES_CANONICAL 'Cc1cc([nH]n1)c2ccccc2' M_H3R_00001 InChI 'InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)' M_H3R_00001 InChIKey QHRSESMSOJZMCO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_H3R_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HAB_00001 # _pdbx_chem_comp_model.id M_HAB_00001 _pdbx_chem_comp_model.comp_id HAB # _pdbx_chem_comp_model_reference.model_id M_HAB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AJEZEV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HAB_00001 experiment_temperature 98.0 M_HAB_00001 publication_doi 10.1107/S1600536809049228 M_HAB_00001 r_factor 5.4 M_HAB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HAB_00001 C1 C 0 6.989 9.799 4.014 1 M_HAB_00001 C2 C 0 6.877 9.517 5.383 2 M_HAB_00001 C3 C 0 7.793 8.650 5.976 3 M_HAB_00001 C4 C 0 8.807 8.076 5.227 4 M_HAB_00001 C5 C 0 8.917 8.367 3.875 5 M_HAB_00001 C6 C 0 8.015 9.218 3.262 6 M_HAB_00001 "C1'" C 0 5.288 11.902 1.697 7 M_HAB_00001 "C2'" C 0 5.640 12.398 0.437 8 M_HAB_00001 "C3'" C 0 4.827 13.304 -0.215 9 M_HAB_00001 "C4'" C 0 3.624 13.710 0.371 10 M_HAB_00001 "C5'" C 0 3.263 13.204 1.631 11 M_HAB_00001 "C6'" C 0 4.084 12.313 2.290 12 M_HAB_00001 C C 0 5.842 10.116 6.297 13 M_HAB_00001 N1 N 0 6.025 10.692 3.456 14 M_HAB_00001 "N1'" N 0 6.226 11.019 2.253 15 M_HAB_00001 O O 0 5.790 9.848 7.474 16 M_HAB_00001 OXT O 0 4.965 10.968 5.779 17 M_HAB_00001 "O4'" O 0 2.779 14.570 -0.226 18 M_HAB_00001 H3 H 0 7.721 8.452 6.901 19 M_HAB_00001 H4 H 0 9.426 7.484 5.639 20 M_HAB_00001 H5 H 0 9.618 7.979 3.366 21 M_HAB_00001 H6 H 0 8.092 9.406 2.335 22 M_HAB_00001 "H2'" H 0 6.446 12.108 0.026 23 M_HAB_00001 "H3'" H 0 5.084 13.651 -1.061 24 M_HAB_00001 "H5'" H 0 2.447 13.479 2.033 25 M_HAB_00001 "H6'" H 0 3.834 11.977 3.143 26 M_HAB_00001 HXT H 0 5.113 11.039 4.955 27 M_HAB_00001 "HO4'" H 0 3.108 14.916 -0.917 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HAB_00001 C1 C2 SING 1 M_HAB_00001 C1 C6 DOUB 2 M_HAB_00001 C1 N1 SING 3 M_HAB_00001 C2 C3 DOUB 4 M_HAB_00001 C2 C SING 5 M_HAB_00001 C3 C4 SING 6 M_HAB_00001 C3 H3 SING 7 M_HAB_00001 C4 C5 DOUB 8 M_HAB_00001 C4 H4 SING 9 M_HAB_00001 C5 C6 SING 10 M_HAB_00001 C5 H5 SING 11 M_HAB_00001 C6 H6 SING 12 M_HAB_00001 "C1'" "C2'" SING 13 M_HAB_00001 "C1'" "C6'" DOUB 14 M_HAB_00001 "C1'" "N1'" SING 15 M_HAB_00001 "C2'" "C3'" DOUB 16 M_HAB_00001 "C2'" "H2'" SING 17 M_HAB_00001 "C3'" "C4'" SING 18 M_HAB_00001 "C3'" "H3'" SING 19 M_HAB_00001 "C4'" "C5'" DOUB 20 M_HAB_00001 "C4'" "O4'" SING 21 M_HAB_00001 "C5'" "C6'" SING 22 M_HAB_00001 "C5'" "H5'" SING 23 M_HAB_00001 "C6'" "H6'" SING 24 M_HAB_00001 C O DOUB 25 M_HAB_00001 C OXT SING 26 M_HAB_00001 N1 "N1'" DOUB 27 M_HAB_00001 OXT HXT SING 28 M_HAB_00001 "O4'" "HO4'" SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HAB_00001 SMILES 'c1ccc(c(c1)C(=O)O)N=Nc2ccc(cc2)O' M_HAB_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)O)/N=N/c2ccc(cc2)O' M_HAB_00001 InChI ;InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+ ; M_HAB_00001 InChIKey DWQOTEPNRWVUDA-CCEZHUSRSA-N # _pdbx_chem_comp_model_audit.model_id M_HAB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HAE_00001 # _pdbx_chem_comp_model.id M_HAE_00001 _pdbx_chem_comp_model.comp_id HAE # _pdbx_chem_comp_model_reference.model_id M_HAE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IGUQOQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HAE_00001 experiment_temperature 100.0 M_HAE_00001 publication_doi 10.1021/ic0204272 M_HAE_00001 r_factor 2.98 M_HAE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HAE_00001 C1 C 0 1.860 1.087 2.957 1 M_HAE_00001 C2 C 0 2.335 1.801 1.724 2 M_HAE_00001 O2 O 0 2.296 3.022 1.610 3 M_HAE_00001 N N 0 2.825 0.994 0.785 4 M_HAE_00001 O O 0 3.312 1.484 -0.417 5 M_HAE_00001 H11 H 0 2.342 1.430 3.739 6 M_HAE_00001 H12 H 0 2.028 0.127 2.865 7 M_HAE_00001 H13 H 0 0.900 1.240 3.072 8 M_HAE_00001 HN H 0 2.920 0.141 0.899 9 M_HAE_00001 HO H 0 3.902 2.065 -0.264 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HAE_00001 C1 C2 SING 1 M_HAE_00001 C1 H11 SING 2 M_HAE_00001 C1 H12 SING 3 M_HAE_00001 C1 H13 SING 4 M_HAE_00001 C2 O2 DOUB 5 M_HAE_00001 C2 N SING 6 M_HAE_00001 N O SING 7 M_HAE_00001 N HN SING 8 M_HAE_00001 O HO SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HAE_00001 SMILES 'CC(=O)NO' M_HAE_00001 SMILES_CANONICAL 'CC(=O)NO' M_HAE_00001 InChI 'InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)' M_HAE_00001 InChIKey RRUDCFGSUDOHDG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HAE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HAI_00001 # _pdbx_chem_comp_model.id M_HAI_00001 _pdbx_chem_comp_model.comp_id HAI # _pdbx_chem_comp_model_reference.model_id M_HAI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QIYLOZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HAI_00001 experiment_temperature 173.0 M_HAI_00001 publication_doi 10.1021/ja004033q M_HAI_00001 r_factor 2.31 M_HAI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HAI_00001 C1 C 0 -4.072 0.877 4.224 1 M_HAI_00001 C2 C 0 -5.406 1.609 4.165 2 M_HAI_00001 C3 C 0 -5.545 2.559 5.359 3 M_HAI_00001 C4 C 0 -5.347 1.839 6.671 4 M_HAI_00001 C5 C 0 -4.036 1.090 6.713 5 M_HAI_00001 C6 C 0 -3.922 0.119 5.520 6 M_HAI_00001 N N 1 -3.979 -0.068 3.063 7 M_HAI_00001 H1 H 0 -3.333 1.548 4.155 8 M_HAI_00001 H21 H 0 -5.464 2.125 3.321 9 M_HAI_00001 H22 H 0 -6.146 0.952 4.176 10 M_HAI_00001 H31 H 0 -4.876 3.284 5.280 11 M_HAI_00001 H32 H 0 -6.444 2.972 5.344 12 M_HAI_00001 H41 H 0 -5.370 2.497 7.411 13 M_HAI_00001 H42 H 0 -6.091 1.200 6.808 14 M_HAI_00001 H51 H 0 -3.287 1.736 6.686 15 M_HAI_00001 H52 H 0 -3.974 0.582 7.560 16 M_HAI_00001 H61 H 0 -3.041 -0.334 5.542 17 M_HAI_00001 H62 H 0 -4.627 -0.573 5.585 18 M_HAI_00001 HN1 H 0 -3.200 -0.644 3.178 19 M_HAI_00001 HN2 H 0 -4.676 -0.579 2.986 20 M_HAI_00001 HN3 H 0 -3.907 0.367 2.344 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HAI_00001 C1 C2 SING 1 M_HAI_00001 C1 C6 SING 2 M_HAI_00001 C1 N SING 3 M_HAI_00001 C1 H1 SING 4 M_HAI_00001 C2 C3 SING 5 M_HAI_00001 C2 H21 SING 6 M_HAI_00001 C2 H22 SING 7 M_HAI_00001 C3 C4 SING 8 M_HAI_00001 C3 H31 SING 9 M_HAI_00001 C3 H32 SING 10 M_HAI_00001 C4 C5 SING 11 M_HAI_00001 C4 H41 SING 12 M_HAI_00001 C4 H42 SING 13 M_HAI_00001 C5 C6 SING 14 M_HAI_00001 C5 H51 SING 15 M_HAI_00001 C5 H52 SING 16 M_HAI_00001 C6 H61 SING 17 M_HAI_00001 C6 H62 SING 18 M_HAI_00001 N HN1 SING 19 M_HAI_00001 N HN2 SING 20 M_HAI_00001 N HN3 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HAI_00001 SMILES 'C1CCC(CC1)[NH3+]' M_HAI_00001 SMILES_CANONICAL 'C1CCC(CC1)[NH3+]' M_HAI_00001 InChI InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 M_HAI_00001 InChIKey PAFZNILMFXTMIY-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_HAI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HBA_00001 # _pdbx_chem_comp_model.id M_HBA_00001 _pdbx_chem_comp_model.comp_id HBA # _pdbx_chem_comp_model_reference.model_id M_HBA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PHBALD11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HBA_00001 experiment_temperature 296.0 M_HBA_00001 publication_doi 10.1107/S1600536807063659 M_HBA_00001 r_factor 3.81 M_HBA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HBA_00001 "C1'" C 0 1.542 4.528 2.168 1 M_HBA_00001 "O1'" O 0 0.752 3.657 2.492 2 M_HBA_00001 C1 C 0 1.228 5.902 1.839 3 M_HBA_00001 C2 C 0 2.258 6.754 1.440 4 M_HBA_00001 C3 C 0 2.019 8.069 1.119 5 M_HBA_00001 C4 C 0 0.719 8.569 1.207 6 M_HBA_00001 C5 C 0 -0.321 7.738 1.624 7 M_HBA_00001 C6 C 0 -0.074 6.422 1.923 8 M_HBA_00001 O4 O 0 0.530 9.869 0.879 9 M_HBA_00001 "H1'" H 0 2.439 4.285 2.129 10 M_HBA_00001 H2 H 0 3.126 6.425 1.390 11 M_HBA_00001 H3 H 0 2.716 8.620 0.845 12 M_HBA_00001 H5 H 0 -1.184 8.077 1.699 13 M_HBA_00001 H6 H 0 -0.775 5.869 2.183 14 M_HBA_00001 HO4 H 0 -0.282 9.975 0.922 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HBA_00001 "C1'" "O1'" DOUB 1 M_HBA_00001 "C1'" C1 SING 2 M_HBA_00001 "C1'" "H1'" SING 3 M_HBA_00001 C1 C2 SING 4 M_HBA_00001 C1 C6 DOUB 5 M_HBA_00001 C2 C3 DOUB 6 M_HBA_00001 C2 H2 SING 7 M_HBA_00001 C3 C4 SING 8 M_HBA_00001 C3 H3 SING 9 M_HBA_00001 C4 C5 DOUB 10 M_HBA_00001 C4 O4 SING 11 M_HBA_00001 C5 C6 SING 12 M_HBA_00001 C5 H5 SING 13 M_HBA_00001 C6 H6 SING 14 M_HBA_00001 O4 HO4 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HBA_00001 SMILES 'c1cc(ccc1C=O)O' M_HBA_00001 SMILES_CANONICAL 'c1cc(ccc1C=O)O' M_HBA_00001 InChI 'InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H' M_HBA_00001 InChIKey RGHHSNMVTDWUBI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HBA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HBD_00001 # _pdbx_chem_comp_model.id M_HBD_00001 _pdbx_chem_comp_model.comp_id HBD # _pdbx_chem_comp_model_reference.model_id M_HBD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EXAPID01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HBD_00001 experiment_temperature 296.0 M_HBD_00001 publication_doi 10.1021/cg200334m M_HBD_00001 r_factor 3.61 M_HBD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HBD_00001 C1 C 0 3.044 4.013 11.799 1 M_HBD_00001 C2 C 0 3.574 3.150 12.740 2 M_HBD_00001 C3 C 0 4.352 3.612 13.779 3 M_HBD_00001 C4 C 0 4.625 4.966 13.873 4 M_HBD_00001 C5 C 0 4.117 5.832 12.948 5 M_HBD_00001 C6 C 0 3.323 5.373 11.920 6 M_HBD_00001 "C1'" C 0 2.194 3.587 10.660 7 M_HBD_00001 "O1'" O 0 1.577 4.418 10.003 8 M_HBD_00001 "N1'" N 0 2.112 2.289 10.380 9 M_HBD_00001 O4 O 0 5.398 5.490 14.861 10 M_HBD_00001 H2 H 0 3.400 2.239 12.671 11 M_HBD_00001 H3 H 0 4.692 3.019 14.411 12 M_HBD_00001 H5 H 0 4.308 6.740 13.012 13 M_HBD_00001 H6 H 0 2.972 5.974 11.303 14 M_HBD_00001 "HN'1" H 0 1.576 2.058 9.647 15 M_HBD_00001 "HN'2" H 0 2.682 1.663 10.778 16 M_HBD_00001 HO4 H 0 5.544 4.903 15.364 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HBD_00001 C1 C2 DOUB 1 M_HBD_00001 C1 C6 SING 2 M_HBD_00001 C1 "C1'" SING 3 M_HBD_00001 C2 C3 SING 4 M_HBD_00001 C2 H2 SING 5 M_HBD_00001 C3 C4 DOUB 6 M_HBD_00001 C3 H3 SING 7 M_HBD_00001 C4 C5 SING 8 M_HBD_00001 C4 O4 SING 9 M_HBD_00001 C5 C6 DOUB 10 M_HBD_00001 C5 H5 SING 11 M_HBD_00001 C6 H6 SING 12 M_HBD_00001 "C1'" "O1'" DOUB 13 M_HBD_00001 "C1'" "N1'" SING 14 M_HBD_00001 "N1'" "HN'1" SING 15 M_HBD_00001 "N1'" "HN'2" SING 16 M_HBD_00001 O4 HO4 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HBD_00001 SMILES 'c1cc(ccc1C(=O)N)O' M_HBD_00001 SMILES_CANONICAL 'c1cc(ccc1C(=O)N)O' M_HBD_00001 InChI 'InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)' M_HBD_00001 InChIKey QXSAKPUBHTZHKW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HBD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HBX_00001 # _pdbx_chem_comp_model.id M_HBX_00001 _pdbx_chem_comp_model.comp_id HBX # _pdbx_chem_comp_model_reference.model_id M_HBX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CADRIK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HBX_00001 experiment_temperature 90.0 M_HBX_00001 publication_doi 10.1002/chem.201101492 M_HBX_00001 r_factor 3.22 M_HBX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HBX_00001 "C1'" C 0 0.759 5.765 1.867 1 M_HBX_00001 "O1'" O 0 0.143 6.782 2.130 2 M_HBX_00001 C1 C 0 1.525 5.528 0.631 3 M_HBX_00001 C2 C 0 2.180 4.309 0.476 4 M_HBX_00001 C3 C 0 2.884 4.044 -0.698 5 M_HBX_00001 C4 C 0 2.919 4.988 -1.706 6 M_HBX_00001 C5 C 0 2.262 6.203 -1.563 7 M_HBX_00001 C6 C 0 1.562 6.478 -0.394 8 M_HBX_00001 "H1'" H 0 0.753 4.988 2.482 9 M_HBX_00001 H2 H 0 2.117 3.701 1.161 10 M_HBX_00001 H3 H 0 3.328 3.185 -0.794 11 M_HBX_00001 H4 H 0 3.388 4.815 -2.524 12 M_HBX_00001 H5 H 0 2.253 6.885 -2.281 13 M_HBX_00001 H6 H 0 1.092 7.306 -0.289 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HBX_00001 C1 "C1'" SING 1 M_HBX_00001 "C1'" "O1'" DOUB 2 M_HBX_00001 "C1'" "H1'" SING 3 M_HBX_00001 C6 C1 DOUB 4 M_HBX_00001 C2 C1 SING 5 M_HBX_00001 C3 C2 DOUB 6 M_HBX_00001 C2 H2 SING 7 M_HBX_00001 C4 C3 SING 8 M_HBX_00001 C3 H3 SING 9 M_HBX_00001 C4 C5 DOUB 10 M_HBX_00001 C4 H4 SING 11 M_HBX_00001 C5 C6 SING 12 M_HBX_00001 C5 H5 SING 13 M_HBX_00001 C6 H6 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HBX_00001 SMILES 'c1ccc(cc1)C=O' M_HBX_00001 SMILES_CANONICAL 'c1ccc(cc1)C=O' M_HBX_00001 InChI InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H M_HBX_00001 InChIKey HUMNYLRZRPPJDN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HBX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HC4_00001 # _pdbx_chem_comp_model.id M_HC4_00001 _pdbx_chem_comp_model.comp_id HC4 # _pdbx_chem_comp_model_reference.model_id M_HC4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IWOZEA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HC4_00001 experiment_temperature 223.0 M_HC4_00001 publication_doi None M_HC4_00001 r_factor 3.49 M_HC4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HC4_00001 C1 C 0 10.565 9.421 15.820 1 M_HC4_00001 O1 O 0 11.322 9.641 16.717 2 M_HC4_00001 O2 O 0 9.859 8.290 15.725 3 M_HC4_00001 C2 C 0 10.339 10.318 14.690 4 M_HC4_00001 C3 C 0 9.535 10.035 13.682 5 M_HC4_00001 "C1'" C 0 9.230 10.834 12.502 6 M_HC4_00001 "C2'" C 0 9.896 12.025 12.190 7 M_HC4_00001 "C3'" C 0 9.580 12.758 11.065 8 M_HC4_00001 "C4'" C 0 8.592 12.302 10.209 9 M_HC4_00001 "C5'" C 0 7.915 11.133 10.483 10 M_HC4_00001 "C6'" C 0 8.248 10.408 11.623 11 M_HC4_00001 "O4'" O 0 8.242 12.988 9.088 12 M_HC4_00001 HO2 H 0 10.017 7.809 16.383 13 M_HC4_00001 H2 H 0 10.790 11.142 14.680 14 M_HC4_00001 H3 H 0 9.097 9.205 13.731 15 M_HC4_00001 "H2'" H 0 10.576 12.334 12.760 16 M_HC4_00001 "H3'" H 0 10.031 13.562 10.881 17 M_HC4_00001 "H5'" H 0 7.238 10.829 9.907 18 M_HC4_00001 "H6'" H 0 7.793 9.604 11.801 19 M_HC4_00001 "HO4'" H 0 8.665 13.701 9.057 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HC4_00001 C1 O1 DOUB 1 M_HC4_00001 C1 O2 SING 2 M_HC4_00001 C1 C2 SING 3 M_HC4_00001 O2 HO2 SING 4 M_HC4_00001 C2 C3 DOUB 5 M_HC4_00001 C2 H2 SING 6 M_HC4_00001 C3 "C1'" SING 7 M_HC4_00001 C3 H3 SING 8 M_HC4_00001 "C1'" "C2'" DOUB 9 M_HC4_00001 "C1'" "C6'" SING 10 M_HC4_00001 "C2'" "C3'" SING 11 M_HC4_00001 "C2'" "H2'" SING 12 M_HC4_00001 "C3'" "C4'" DOUB 13 M_HC4_00001 "C3'" "H3'" SING 14 M_HC4_00001 "C4'" "C5'" SING 15 M_HC4_00001 "C4'" "O4'" SING 16 M_HC4_00001 "C5'" "C6'" DOUB 17 M_HC4_00001 "C5'" "H5'" SING 18 M_HC4_00001 "C6'" "H6'" SING 19 M_HC4_00001 "O4'" "HO4'" SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HC4_00001 SMILES 'c1cc(ccc1C=CC(=O)O)O' M_HC4_00001 SMILES_CANONICAL 'c1cc(ccc1/C=C/C(=O)O)O' M_HC4_00001 InChI 'InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+' M_HC4_00001 InChIKey NGSWKAQJJWESNS-ZZXKWVIFSA-N # _pdbx_chem_comp_model_audit.model_id M_HC4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HCC_00001 # _pdbx_chem_comp_model.id M_HCC_00001 _pdbx_chem_comp_model.comp_id HCC # _pdbx_chem_comp_model_reference.model_id M_HCC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ULILOR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HCC_00001 experiment_temperature 298.0 M_HCC_00001 publication_doi 10.1107/S1600536811006271 M_HCC_00001 r_factor 5.71 M_HCC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HCC_00001 C1 C 0 0.345 9.854 3.076 1 M_HCC_00001 C2 C 0 1.342 8.877 3.073 2 M_HCC_00001 C3 C 0 2.170 8.764 1.987 3 M_HCC_00001 C4 C 0 2.049 9.591 0.858 4 M_HCC_00001 C5 C 0 1.039 10.574 0.901 5 M_HCC_00001 C6 C 0 0.210 10.699 1.999 6 M_HCC_00001 C7 C 0 2.910 9.476 -0.308 7 M_HCC_00001 C8 C 0 3.996 8.493 -0.353 8 M_HCC_00001 C9 C 0 4.902 8.495 -1.308 9 M_HCC_00001 O10 O 0 0.845 11.447 -0.122 10 M_HCC_00001 C11 C 0 6.055 7.633 -1.504 11 M_HCC_00001 C12 C 0 6.431 6.641 -0.617 12 M_HCC_00001 C13 C 0 7.558 5.883 -0.816 13 M_HCC_00001 C14 C 0 8.334 6.090 -1.956 14 M_HCC_00001 C15 C 0 7.978 7.052 -2.855 15 M_HCC_00001 C16 C 0 6.857 7.814 -2.631 16 M_HCC_00001 O17 O 0 2.736 10.250 -1.301 17 M_HCC_00001 O18 O 0 9.448 5.318 -2.111 18 M_HCC_00001 O19 O 0 -0.505 10.015 4.100 19 M_HCC_00001 H2 H 0 1.444 8.308 3.803 20 M_HCC_00001 H3 H 0 2.838 8.115 1.997 21 M_HCC_00001 H6 H 0 -0.446 11.359 2.010 22 M_HCC_00001 H8 H 0 4.046 7.848 0.313 23 M_HCC_00001 H9 H 0 4.785 9.149 -1.959 24 M_HCC_00001 H10 H 0 1.409 11.230 -0.741 25 M_HCC_00001 H12 H 0 5.906 6.483 0.135 26 M_HCC_00001 H13 H 0 7.803 5.234 -0.196 27 M_HCC_00001 H15 H 0 8.493 7.191 -3.617 28 M_HCC_00001 H16 H 0 6.625 8.470 -3.249 29 M_HCC_00001 H18 H 0 9.710 5.399 -2.895 30 M_HCC_00001 H19 H 0 -0.349 9.475 4.700 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HCC_00001 C1 C2 DOUB 1 M_HCC_00001 C1 C6 SING 2 M_HCC_00001 C1 O19 SING 3 M_HCC_00001 C2 C3 SING 4 M_HCC_00001 C2 H2 SING 5 M_HCC_00001 C3 C4 DOUB 6 M_HCC_00001 C3 H3 SING 7 M_HCC_00001 C4 C5 SING 8 M_HCC_00001 C4 C7 SING 9 M_HCC_00001 C5 C6 DOUB 10 M_HCC_00001 C5 O10 SING 11 M_HCC_00001 C6 H6 SING 12 M_HCC_00001 C7 C8 SING 13 M_HCC_00001 C7 O17 DOUB 14 M_HCC_00001 C8 C9 DOUB 15 M_HCC_00001 C8 H8 SING 16 M_HCC_00001 C9 C11 SING 17 M_HCC_00001 C9 H9 SING 18 M_HCC_00001 O10 H10 SING 19 M_HCC_00001 C11 C12 DOUB 20 M_HCC_00001 C11 C16 SING 21 M_HCC_00001 C12 C13 SING 22 M_HCC_00001 C12 H12 SING 23 M_HCC_00001 C13 C14 DOUB 24 M_HCC_00001 C13 H13 SING 25 M_HCC_00001 C14 C15 SING 26 M_HCC_00001 C14 O18 SING 27 M_HCC_00001 C15 C16 DOUB 28 M_HCC_00001 C15 H15 SING 29 M_HCC_00001 C16 H16 SING 30 M_HCC_00001 O18 H18 SING 31 M_HCC_00001 O19 H19 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HCC_00001 SMILES 'c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)O' M_HCC_00001 SMILES_CANONICAL 'c1cc(ccc1/C=C/C(=O)c2ccc(cc2O)O)O' M_HCC_00001 InChI ;InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ ; M_HCC_00001 InChIKey DXDRHHKMWQZJHT-FPYGCLRLSA-N # _pdbx_chem_comp_model_audit.model_id M_HCC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HCI_00001 # _pdbx_chem_comp_model.id M_HCI_00001 _pdbx_chem_comp_model.comp_id HCI # _pdbx_chem_comp_model_reference.model_id M_HCI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LATBEP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HCI_00001 experiment_temperature 100.0 M_HCI_00001 publication_doi 10.1039/c2ce06574f M_HCI_00001 r_factor 4.2 M_HCI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HCI_00001 C1 C 0 8.720 4.109 0.099 1 M_HCI_00001 O1 O 0 9.700 3.431 0.281 2 M_HCI_00001 O2 O 0 8.234 4.381 -1.115 3 M_HCI_00001 C2 C 0 7.918 4.742 1.203 4 M_HCI_00001 C3 C 0 7.629 3.739 2.330 5 M_HCI_00001 "C1'" C 0 6.730 2.604 1.871 6 M_HCI_00001 "C2'" C 0 5.349 2.759 1.945 7 M_HCI_00001 "C3'" C 0 4.504 1.748 1.505 8 M_HCI_00001 "C4'" C 0 5.027 0.585 0.979 9 M_HCI_00001 "C5'" C 0 6.396 0.418 0.907 10 M_HCI_00001 "C6'" C 0 7.242 1.426 1.362 11 M_HCI_00001 HO2 H 0 8.681 3.969 -1.695 12 M_HCI_00001 H21 H 0 8.417 5.514 1.571 13 M_HCI_00001 H22 H 0 7.062 5.078 0.835 14 M_HCI_00001 H31 H 0 8.484 3.364 2.658 15 M_HCI_00001 H32 H 0 7.195 4.213 3.084 16 M_HCI_00001 "H2'" H 0 4.982 3.562 2.299 17 M_HCI_00001 "H3'" H 0 3.563 1.859 1.566 18 M_HCI_00001 "H4'" H 0 4.447 -0.100 0.668 19 M_HCI_00001 "H5'" H 0 6.760 -0.383 0.549 20 M_HCI_00001 "H6'" H 0 8.183 1.302 1.321 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HCI_00001 C1 O1 DOUB 1 M_HCI_00001 C1 O2 SING 2 M_HCI_00001 C1 C2 SING 3 M_HCI_00001 O2 HO2 SING 4 M_HCI_00001 C2 C3 SING 5 M_HCI_00001 C2 H21 SING 6 M_HCI_00001 C2 H22 SING 7 M_HCI_00001 C3 "C1'" SING 8 M_HCI_00001 C3 H31 SING 9 M_HCI_00001 C3 H32 SING 10 M_HCI_00001 "C1'" "C2'" DOUB 11 M_HCI_00001 "C1'" "C6'" SING 12 M_HCI_00001 "C2'" "C3'" SING 13 M_HCI_00001 "C2'" "H2'" SING 14 M_HCI_00001 "C3'" "C4'" DOUB 15 M_HCI_00001 "C3'" "H3'" SING 16 M_HCI_00001 "C4'" "C5'" SING 17 M_HCI_00001 "C4'" "H4'" SING 18 M_HCI_00001 "C5'" "C6'" DOUB 19 M_HCI_00001 "C5'" "H5'" SING 20 M_HCI_00001 "C6'" "H6'" SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HCI_00001 SMILES 'c1ccc(cc1)CCC(=O)O' M_HCI_00001 SMILES_CANONICAL 'c1ccc(cc1)CCC(=O)O' M_HCI_00001 InChI 'InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)' M_HCI_00001 InChIKey XMIIGOLPHOKFCH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HCI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HCY_00001 # _pdbx_chem_comp_model.id M_HCY_00001 _pdbx_chem_comp_model.comp_id HCY # _pdbx_chem_comp_model_reference.model_id M_HCY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZPNG01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HCY_00001 experiment_temperature 220.0 M_HCY_00001 publication_doi 10.1002/jps.21334 M_HCY_00001 r_factor 3.67 M_HCY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HCY_00001 C1 C 0 8.327 8.655 7.231 1 M_HCY_00001 C2 C 0 8.440 10.170 7.185 2 M_HCY_00001 C3 C 0 9.152 10.654 5.971 3 M_HCY_00001 C4 C 0 9.089 9.812 4.787 4 M_HCY_00001 C5 C 0 8.413 8.656 4.736 5 M_HCY_00001 C6 C 0 8.188 7.963 3.423 6 M_HCY_00001 C7 C 0 8.389 6.457 3.491 7 M_HCY_00001 C8 C 0 7.616 5.804 4.639 8 M_HCY_00001 C9 C 0 7.994 6.514 5.951 9 M_HCY_00001 C10 C 0 7.721 8.055 5.954 10 M_HCY_00001 C12 C 0 7.770 4.287 7.210 11 M_HCY_00001 C11 C 0 7.532 5.798 7.237 12 M_HCY_00001 C13 C 0 7.294 3.604 5.925 13 M_HCY_00001 C14 C 0 7.979 4.332 4.745 14 M_HCY_00001 C15 C 0 7.714 3.413 3.543 15 M_HCY_00001 C16 C 0 7.710 1.989 4.143 16 M_HCY_00001 C17 C 0 7.809 2.158 5.679 17 M_HCY_00001 C18 C 0 5.763 3.604 5.801 18 M_HCY_00001 C19 C 0 6.233 8.441 5.833 19 M_HCY_00001 C20 C 0 7.027 1.102 6.457 20 M_HCY_00001 C21 C 0 7.323 0.975 7.941 21 M_HCY_00001 O1 O 0 9.702 11.757 5.941 22 M_HCY_00001 O2 O 0 6.155 6.076 7.530 23 M_HCY_00001 O3 O 0 9.175 2.102 6.108 24 M_HCY_00001 O4 O 0 6.170 0.416 5.952 25 M_HCY_00001 O5 O 0 6.525 0.014 8.594 26 M_HCY_00001 H4 H 0 9.546 10.094 4.015 27 M_HCY_00001 H2C1 H 0 8.919 10.480 7.982 28 M_HCY_00001 H2C2 H 0 7.541 10.559 7.205 29 M_HCY_00001 H6C1 H 0 7.275 8.146 3.120 30 M_HCY_00001 H6C2 H 0 8.804 8.334 2.758 31 M_HCY_00001 H7C1 H 0 8.099 6.058 2.645 32 M_HCY_00001 H7C2 H 0 9.343 6.267 3.601 33 M_HCY_00001 H8 H 0 6.643 5.896 4.481 34 M_HCY_00001 H1C1 H 0 7.771 8.400 7.997 35 M_HCY_00001 H1C2 H 0 9.219 8.273 7.370 36 M_HCY_00001 H191 H 0 5.779 8.243 6.667 37 M_HCY_00001 H192 H 0 6.160 9.389 5.641 38 M_HCY_00001 H193 H 0 5.825 7.934 5.114 39 M_HCY_00001 H9 H 0 8.981 6.447 5.982 40 M_HCY_00001 H11 H 0 8.069 6.165 7.985 41 M_HCY_00001 H14 H 0 8.953 4.294 4.919 42 M_HCY_00001 H2 H 0 6.045 6.096 8.353 43 M_HCY_00001 H121 H 0 7.308 3.881 7.972 44 M_HCY_00001 H122 H 0 8.729 4.117 7.321 45 M_HCY_00001 H181 H 0 5.499 3.043 5.056 46 M_HCY_00001 H182 H 0 5.372 3.259 6.621 47 M_HCY_00001 H183 H 0 5.451 4.510 5.650 48 M_HCY_00001 H151 H 0 6.850 3.619 3.129 49 M_HCY_00001 H152 H 0 8.419 3.506 2.871 50 M_HCY_00001 H161 H 0 6.884 1.518 3.906 51 M_HCY_00001 H162 H 0 8.472 1.474 3.805 52 M_HCY_00001 H3 H 0 9.464 1.329 6.012 53 M_HCY_00001 H211 H 0 8.267 0.735 8.058 54 M_HCY_00001 H212 H 0 7.182 1.846 8.368 55 M_HCY_00001 H5 H 0 5.761 0.025 8.271 56 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HCY_00001 O1 C3 DOUB 1 M_HCY_00001 C3 C4 SING 2 M_HCY_00001 C3 C2 SING 3 M_HCY_00001 C4 C5 DOUB 4 M_HCY_00001 C5 C6 SING 5 M_HCY_00001 C5 C10 SING 6 M_HCY_00001 C6 C7 SING 7 M_HCY_00001 C7 C8 SING 8 M_HCY_00001 C2 C1 SING 9 M_HCY_00001 C1 C10 SING 10 M_HCY_00001 C10 C19 SING 11 M_HCY_00001 C10 C9 SING 12 M_HCY_00001 C9 C8 SING 13 M_HCY_00001 C9 C11 SING 14 M_HCY_00001 C8 C14 SING 15 M_HCY_00001 C11 O2 SING 16 M_HCY_00001 C11 C12 SING 17 M_HCY_00001 C12 C13 SING 18 M_HCY_00001 C13 C18 SING 19 M_HCY_00001 C13 C14 SING 20 M_HCY_00001 C13 C17 SING 21 M_HCY_00001 C14 C15 SING 22 M_HCY_00001 C15 C16 SING 23 M_HCY_00001 C16 C17 SING 24 M_HCY_00001 C17 O3 SING 25 M_HCY_00001 C17 C20 SING 26 M_HCY_00001 C20 O4 DOUB 27 M_HCY_00001 C20 C21 SING 28 M_HCY_00001 C21 O5 SING 29 M_HCY_00001 C4 H4 SING 30 M_HCY_00001 C2 H2C1 SING 31 M_HCY_00001 C2 H2C2 SING 32 M_HCY_00001 C6 H6C1 SING 33 M_HCY_00001 C6 H6C2 SING 34 M_HCY_00001 C7 H7C1 SING 35 M_HCY_00001 C7 H7C2 SING 36 M_HCY_00001 C8 H8 SING 37 M_HCY_00001 C1 H1C1 SING 38 M_HCY_00001 C1 H1C2 SING 39 M_HCY_00001 C19 H191 SING 40 M_HCY_00001 C19 H192 SING 41 M_HCY_00001 C19 H193 SING 42 M_HCY_00001 C9 H9 SING 43 M_HCY_00001 C11 H11 SING 44 M_HCY_00001 C14 H14 SING 45 M_HCY_00001 O2 H2 SING 46 M_HCY_00001 C12 H121 SING 47 M_HCY_00001 C12 H122 SING 48 M_HCY_00001 C18 H181 SING 49 M_HCY_00001 C18 H182 SING 50 M_HCY_00001 C18 H183 SING 51 M_HCY_00001 C15 H151 SING 52 M_HCY_00001 C15 H152 SING 53 M_HCY_00001 C16 H161 SING 54 M_HCY_00001 C16 H162 SING 55 M_HCY_00001 O3 H3 SING 56 M_HCY_00001 C21 H211 SING 57 M_HCY_00001 C21 H212 SING 58 M_HCY_00001 O5 H5 SING 59 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HCY_00001 SMILES 'CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O' M_HCY_00001 SMILES_CANONICAL 'C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O' M_HCY_00001 InChI ;InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 ; M_HCY_00001 InChIKey JYGXADMDTFJGBT-VWUMJDOOSA-N # _pdbx_chem_comp_model_audit.model_id M_HCY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HCZ_00001 # _pdbx_chem_comp_model.id M_HCZ_00001 _pdbx_chem_comp_model.comp_id HCZ # _pdbx_chem_comp_model_reference.model_id M_HCZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KASMOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HCZ_00001 experiment_temperature 298.0 M_HCZ_00001 publication_doi 10.1107/S1600536805025651 M_HCZ_00001 r_factor 0.7 M_HCZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HCZ_00001 N01 N 0 6.104 4.902 -5.788 1 M_HCZ_00001 S02 S 0 7.357 5.802 -5.247 2 M_HCZ_00001 O03 O 0 8.546 5.344 -5.887 3 M_HCZ_00001 O04 O 0 7.033 7.190 -5.352 4 M_HCZ_00001 C05 C 0 7.466 5.455 -3.512 5 M_HCZ_00001 C06 C 0 7.268 6.506 -2.643 6 M_HCZ_00001 C07 C 0 7.332 6.326 -1.276 7 M_HCZ_00001 C08 C 0 7.643 5.082 -0.726 8 M_HCZ_00001 C09 C 0 7.876 4.016 -1.608 9 M_HCZ_00001 C10 C 0 7.791 4.203 -2.963 10 M_HCZ_00001 CL11 CL 0 8.104 2.828 -3.963 11 M_HCZ_00001 N12 N 0 7.703 4.884 0.622 12 M_HCZ_00001 C13 C 0 7.592 5.908 1.562 13 M_HCZ_00001 N14 N 0 6.611 6.900 1.196 14 M_HCZ_00001 S15 S 0 6.948 7.687 -0.211 15 M_HCZ_00001 O16 O 0 8.144 8.418 0.050 16 M_HCZ_00001 O17 O 0 5.756 8.318 -0.666 17 M_HCZ_00001 HN01 H 0 6.329 3.981 -5.867 18 M_HCZ_00001 HN0A H 0 5.264 5.240 -5.509 19 M_HCZ_00001 H06 H 0 7.064 7.361 -2.989 20 M_HCZ_00001 H09 H 0 8.071 3.153 -1.262 21 M_HCZ_00001 HN12 H 0 7.859 4.001 0.913 22 M_HCZ_00001 H13 H 0 7.357 5.540 2.402 23 M_HCZ_00001 H13A H 0 8.407 6.361 1.736 24 M_HCZ_00001 HN14 H 0 5.689 6.688 1.256 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HCZ_00001 N01 S02 SING 1 M_HCZ_00001 S02 O03 DOUB 2 M_HCZ_00001 S02 O04 DOUB 3 M_HCZ_00001 S02 C05 SING 4 M_HCZ_00001 C05 C06 DOUB 5 M_HCZ_00001 C05 C10 SING 6 M_HCZ_00001 C06 C07 SING 7 M_HCZ_00001 C07 C08 DOUB 8 M_HCZ_00001 C07 S15 SING 9 M_HCZ_00001 C08 C09 SING 10 M_HCZ_00001 C08 N12 SING 11 M_HCZ_00001 C09 C10 DOUB 12 M_HCZ_00001 C10 CL11 SING 13 M_HCZ_00001 N12 C13 SING 14 M_HCZ_00001 C13 N14 SING 15 M_HCZ_00001 N14 S15 SING 16 M_HCZ_00001 S15 O16 DOUB 17 M_HCZ_00001 S15 O17 DOUB 18 M_HCZ_00001 N01 HN01 SING 19 M_HCZ_00001 N01 HN0A SING 20 M_HCZ_00001 C06 H06 SING 21 M_HCZ_00001 C09 H09 SING 22 M_HCZ_00001 N12 HN12 SING 23 M_HCZ_00001 C13 H13 SING 24 M_HCZ_00001 C13 H13A SING 25 M_HCZ_00001 N14 HN14 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HCZ_00001 SMILES 'c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2' M_HCZ_00001 SMILES_CANONICAL 'c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2' M_HCZ_00001 InChI ;InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) ; M_HCZ_00001 InChIKey JZUFKLXOESDKRF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HCZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HDZ_00001 # _pdbx_chem_comp_model.id M_HDZ_00001 _pdbx_chem_comp_model.comp_id HDZ # _pdbx_chem_comp_model_reference.model_id M_HDZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CAPGUV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HDZ_00001 experiment_temperature 295.0 M_HDZ_00001 publication_doi 10.1021/ja00358a035 M_HDZ_00001 r_factor 4.8 M_HDZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HDZ_00001 N6A N 0 18.548 20.380 -0.807 1 M_HDZ_00001 N6B N 0 19.434 20.860 -0.180 2 # _pdbx_chem_comp_model_bond.model_id M_HDZ_00001 _pdbx_chem_comp_model_bond.atom_id_1 N6A _pdbx_chem_comp_model_bond.atom_id_2 N6B _pdbx_chem_comp_model_bond.value_order TRIP _pdbx_chem_comp_model_bond.ordinal_id 1 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HDZ_00001 SMILES N#N M_HDZ_00001 SMILES_CANONICAL N#N M_HDZ_00001 InChI InChI=1S/N2/c1-2 M_HDZ_00001 InChIKey IJGRMHOSHXDMSA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HDZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HE2_00001 # _pdbx_chem_comp_model.id M_HE2_00001 _pdbx_chem_comp_model.comp_id HE2 # _pdbx_chem_comp_model_reference.model_id M_HE2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIRDIV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HE2_00001 experiment_temperature 220.0 M_HE2_00001 publication_doi 10.1021/jp0762774 M_HE2_00001 r_factor 5.48 M_HE2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HE2_00001 CAA C 0 1.535 0.995 13.422 1 M_HE2_00001 CAC C 0 0.680 2.227 13.541 2 M_HE2_00001 CAE C 0 0.306 2.870 12.205 3 M_HE2_00001 CAG C 0 -0.698 2.076 11.379 4 M_HE2_00001 CAF C 0 -1.082 2.781 10.081 5 M_HE2_00001 CAD C 0 -2.070 1.989 9.269 6 M_HE2_00001 OAB O 0 -2.498 2.754 8.139 7 M_HE2_00001 HAA1 H 0 2.353 1.214 12.949 8 M_HE2_00001 HAA2 H 0 1.752 0.667 14.308 9 M_HE2_00001 HAA3 H 0 1.051 0.312 12.933 10 M_HE2_00001 HAC1 H 0 1.157 2.888 14.085 11 M_HE2_00001 HAC2 H 0 -0.144 1.991 14.017 12 M_HE2_00001 HAE1 H 0 1.122 2.990 11.675 13 M_HE2_00001 HAE2 H 0 -0.067 3.760 12.379 14 M_HE2_00001 HAG1 H 0 -1.507 1.928 11.913 15 M_HE2_00001 HAG2 H 0 -0.315 1.200 11.166 16 M_HE2_00001 HAF1 H 0 -0.274 2.931 9.547 17 M_HE2_00001 HAF2 H 0 -1.469 3.656 10.293 18 M_HE2_00001 HAD1 H 0 -1.654 1.155 8.964 19 M_HE2_00001 HAD2 H 0 -2.845 1.759 9.825 20 M_HE2_00001 HAB H 0 -3.056 2.178 7.578 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HE2_00001 CAA CAC SING 1 M_HE2_00001 CAA HAA1 SING 2 M_HE2_00001 CAA HAA2 SING 3 M_HE2_00001 CAA HAA3 SING 4 M_HE2_00001 CAC CAE SING 5 M_HE2_00001 CAC HAC1 SING 6 M_HE2_00001 CAC HAC2 SING 7 M_HE2_00001 CAE CAG SING 8 M_HE2_00001 CAE HAE1 SING 9 M_HE2_00001 CAE HAE2 SING 10 M_HE2_00001 CAG CAF SING 11 M_HE2_00001 CAG HAG1 SING 12 M_HE2_00001 CAG HAG2 SING 13 M_HE2_00001 CAF CAD SING 14 M_HE2_00001 CAF HAF1 SING 15 M_HE2_00001 CAF HAF2 SING 16 M_HE2_00001 CAD OAB SING 17 M_HE2_00001 CAD HAD1 SING 18 M_HE2_00001 CAD HAD2 SING 19 M_HE2_00001 OAB HAB SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HE2_00001 SMILES CCCCCCO M_HE2_00001 SMILES_CANONICAL CCCCCCO M_HE2_00001 InChI InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 M_HE2_00001 InChIKey ZSIAUFGUXNUGDI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HE2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HEX_00001 # _pdbx_chem_comp_model.id M_HEX_00001 _pdbx_chem_comp_model.comp_id HEX # _pdbx_chem_comp_model_reference.model_id M_HEX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YOBFAY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HEX_00001 experiment_temperature 150.0 M_HEX_00001 publication_doi 10.1038/nchem.1870 M_HEX_00001 r_factor 1.44 M_HEX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HEX_00001 C1 C 0 -4.629 10.646 10.328 1 M_HEX_00001 C2 C 0 -6.051 10.299 10.623 2 M_HEX_00001 C3 C 0 -6.611 10.725 11.903 3 M_HEX_00001 C4 C 0 -8.049 10.267 12.184 4 M_HEX_00001 C5 C 0 -8.275 8.878 12.674 5 M_HEX_00001 C6 C 0 -9.692 8.448 12.835 6 M_HEX_00001 H11 H 0 -4.330 10.118 9.560 7 M_HEX_00001 H12 H 0 -4.553 11.594 10.079 8 M_HEX_00001 H13 H 0 -4.031 10.459 11.088 9 M_HEX_00001 H21 H 0 -6.133 9.373 10.596 10 M_HEX_00001 H22 H 0 -6.581 10.719 9.967 11 M_HEX_00001 H31 H 0 -6.004 10.372 12.546 12 M_HEX_00001 H32 H 0 -6.554 11.666 11.887 13 M_HEX_00001 H41 H 0 -8.400 10.860 12.883 14 M_HEX_00001 H42 H 0 -8.632 10.358 11.401 15 M_HEX_00001 H51 H 0 -7.859 8.316 12.045 16 M_HEX_00001 H52 H 0 -7.875 8.817 13.585 17 M_HEX_00001 H61 H 0 -9.718 7.601 13.211 18 M_HEX_00001 H62 H 0 -10.164 9.096 13.363 19 M_HEX_00001 H63 H 0 -10.091 8.445 11.935 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HEX_00001 C1 C2 SING 1 M_HEX_00001 C1 H11 SING 2 M_HEX_00001 C1 H12 SING 3 M_HEX_00001 C1 H13 SING 4 M_HEX_00001 C2 C3 SING 5 M_HEX_00001 C2 H21 SING 6 M_HEX_00001 C2 H22 SING 7 M_HEX_00001 C3 C4 SING 8 M_HEX_00001 C3 H31 SING 9 M_HEX_00001 C3 H32 SING 10 M_HEX_00001 C4 C5 SING 11 M_HEX_00001 C4 H41 SING 12 M_HEX_00001 C4 H42 SING 13 M_HEX_00001 C5 C6 SING 14 M_HEX_00001 C5 H51 SING 15 M_HEX_00001 C5 H52 SING 16 M_HEX_00001 C6 H61 SING 17 M_HEX_00001 C6 H62 SING 18 M_HEX_00001 C6 H63 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HEX_00001 SMILES CCCCCC M_HEX_00001 SMILES_CANONICAL CCCCCC M_HEX_00001 InChI InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 M_HEX_00001 InChIKey VLKZOEOYAKHREP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HEX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HEZ_00001 # _pdbx_chem_comp_model.id M_HEZ_00001 _pdbx_chem_comp_model.comp_id HEZ # _pdbx_chem_comp_model_reference.model_id M_HEZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SARJUQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HEZ_00001 experiment_temperature 295.0 M_HEZ_00001 publication_doi 10.1107/S0108768198003231 M_HEZ_00001 r_factor 4.1 M_HEZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HEZ_00001 O1 O 0 18.587 1.665 3.680 1 M_HEZ_00001 C1 C 0 17.189 1.874 3.751 2 M_HEZ_00001 C2 C 0 16.492 0.539 3.862 3 M_HEZ_00001 C3 C 0 14.979 0.670 3.981 4 M_HEZ_00001 C4 C 0 14.255 -0.670 4.031 5 M_HEZ_00001 C5 C 0 12.742 -0.539 4.150 6 M_HEZ_00001 C6 C 0 12.045 -1.874 4.261 7 M_HEZ_00001 O6 O 0 10.647 -1.665 4.332 8 M_HEZ_00001 HO1 H 0 18.942 2.412 3.453 9 M_HEZ_00001 H11 H 0 16.892 2.326 2.958 10 M_HEZ_00001 H12 H 0 16.983 2.408 4.521 11 M_HEZ_00001 H21 H 0 16.822 0.084 4.640 12 M_HEZ_00001 H22 H 0 16.694 0.022 3.079 13 M_HEZ_00001 H31 H 0 14.777 1.154 4.785 14 M_HEZ_00001 H32 H 0 14.655 1.162 3.222 15 M_HEZ_00001 H41 H 0 14.579 -1.162 4.790 16 M_HEZ_00001 H42 H 0 14.457 -1.154 3.227 17 M_HEZ_00001 H51 H 0 12.540 -0.022 4.933 18 M_HEZ_00001 H52 H 0 12.411 -0.084 3.372 19 M_HEZ_00001 H61 H 0 12.342 -2.326 5.054 20 M_HEZ_00001 H62 H 0 12.250 -2.408 3.491 21 M_HEZ_00001 HO6 H 0 10.292 -2.412 4.559 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HEZ_00001 O1 C1 SING 1 M_HEZ_00001 O1 HO1 SING 2 M_HEZ_00001 C1 C2 SING 3 M_HEZ_00001 C1 H11 SING 4 M_HEZ_00001 C1 H12 SING 5 M_HEZ_00001 C2 C3 SING 6 M_HEZ_00001 C2 H21 SING 7 M_HEZ_00001 C2 H22 SING 8 M_HEZ_00001 C3 C4 SING 9 M_HEZ_00001 C3 H31 SING 10 M_HEZ_00001 C3 H32 SING 11 M_HEZ_00001 C4 C5 SING 12 M_HEZ_00001 C4 H41 SING 13 M_HEZ_00001 C4 H42 SING 14 M_HEZ_00001 C5 C6 SING 15 M_HEZ_00001 C5 H51 SING 16 M_HEZ_00001 C5 H52 SING 17 M_HEZ_00001 C6 O6 SING 18 M_HEZ_00001 C6 H61 SING 19 M_HEZ_00001 C6 H62 SING 20 M_HEZ_00001 O6 HO6 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HEZ_00001 SMILES 'C(CCCO)CCO' M_HEZ_00001 SMILES_CANONICAL 'C(CCCO)CCO' M_HEZ_00001 InChI InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 M_HEZ_00001 InChIKey XXMIOPMDWAUFGU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HEZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HF2_00001 # _pdbx_chem_comp_model.id M_HF2_00001 _pdbx_chem_comp_model.comp_id HF2 # _pdbx_chem_comp_model_reference.model_id M_HF2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AVIMEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HF2_00001 experiment_temperature 296.0 M_HF2_00001 publication_doi 10.1021/cg200171r M_HF2_00001 r_factor 3.45 M_HF2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HF2_00001 C C 0 -1.436 2.114 6.455 1 M_HF2_00001 O O 0 -1.617 0.956 6.766 2 M_HF2_00001 CA C 0 -0.970 2.560 5.077 3 M_HF2_00001 OA O 0 -0.687 1.427 4.264 4 M_HF2_00001 CB C 0 0.271 3.463 5.127 5 M_HF2_00001 CG C 0 1.433 2.863 5.881 6 M_HF2_00001 CZ C 0 3.568 1.715 7.290 7 M_HF2_00001 CD1 C 0 2.279 1.943 5.265 8 M_HF2_00001 CD2 C 0 1.686 3.218 7.208 9 M_HF2_00001 CE1 C 0 3.336 1.368 5.964 10 M_HF2_00001 CE2 C 0 2.747 2.647 7.905 11 M_HF2_00001 O3 O 0 -1.654 3.150 7.247 12 M_HF2_00001 HA H 0 -1.697 3.063 4.657 13 M_HF2_00001 HOA H 0 -1.190 0.782 4.466 14 M_HF2_00001 HB H 0 0.554 3.655 4.219 15 M_HF2_00001 HBA H 0 0.028 4.304 5.545 16 M_HF2_00001 HZ H 0 4.269 1.326 7.761 17 M_HF2_00001 HD1 H 0 2.136 1.712 4.376 18 M_HF2_00001 HD2 H 0 1.141 3.842 7.630 19 M_HF2_00001 HE1 H 0 3.889 0.750 5.543 20 M_HF2_00001 HE2 H 0 2.906 2.893 8.788 21 M_HF2_00001 H10 H 0 -1.957 2.896 8.032 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HF2_00001 C O DOUB 1 M_HF2_00001 C CA SING 2 M_HF2_00001 C O3 SING 3 M_HF2_00001 CA OA SING 4 M_HF2_00001 CA CB SING 5 M_HF2_00001 CA HA SING 6 M_HF2_00001 OA HOA SING 7 M_HF2_00001 CB CG SING 8 M_HF2_00001 CB HB SING 9 M_HF2_00001 CB HBA SING 10 M_HF2_00001 CG CD1 DOUB 11 M_HF2_00001 CG CD2 SING 12 M_HF2_00001 CZ CE1 DOUB 13 M_HF2_00001 CZ CE2 SING 14 M_HF2_00001 CZ HZ SING 15 M_HF2_00001 CD1 CE1 SING 16 M_HF2_00001 CD1 HD1 SING 17 M_HF2_00001 CD2 CE2 DOUB 18 M_HF2_00001 CD2 HD2 SING 19 M_HF2_00001 CE1 HE1 SING 20 M_HF2_00001 CE2 HE2 SING 21 M_HF2_00001 O3 H10 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HF2_00001 SMILES 'c1ccc(cc1)CC(C(=O)O)O' M_HF2_00001 SMILES_CANONICAL 'c1ccc(cc1)C[C@H](C(=O)O)O' M_HF2_00001 InChI ;InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1 ; M_HF2_00001 InChIKey VOXXWSYKYCBWHO-MRVPVSSYSA-N # _pdbx_chem_comp_model_audit.model_id M_HF2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HFA_00001 # _pdbx_chem_comp_model.id M_HFA_00001 _pdbx_chem_comp_model.comp_id HFA # _pdbx_chem_comp_model_reference.model_id M_HFA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PLACTA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HFA_00001 experiment_temperature 100.0 M_HFA_00001 publication_doi 10.1021/cg200171r M_HFA_00001 r_factor 2.88 M_HFA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HFA_00001 OA O 0 6.422 9.756 15.254 1 M_HFA_00001 CA C 0 5.341 9.690 14.339 2 M_HFA_00001 C C 0 4.019 9.726 15.083 3 M_HFA_00001 O O 0 3.948 9.785 16.290 4 M_HFA_00001 CB C 0 5.484 8.426 13.478 5 M_HFA_00001 CG C 0 5.289 7.141 14.256 6 M_HFA_00001 CD1 C 0 6.288 6.653 15.097 7 M_HFA_00001 CD2 C 0 4.093 6.435 14.160 8 M_HFA_00001 CE1 C 0 6.092 5.491 15.842 9 M_HFA_00001 CE2 C 0 3.901 5.266 14.899 10 M_HFA_00001 CZ C 0 4.894 4.804 15.743 11 M_HFA_00001 OXT O 0 2.997 9.715 14.255 12 M_HFA_00001 HOA H 0 6.178 10.116 16.009 13 M_HFA_00001 HA H 0 5.387 10.488 13.738 14 M_HFA_00001 HB1 H 0 6.385 8.418 13.068 15 M_HFA_00001 HB2 H 0 4.819 8.460 12.745 16 M_HFA_00001 HD1 H 0 7.115 7.117 15.162 17 M_HFA_00001 HD2 H 0 3.404 6.750 13.589 18 M_HFA_00001 HE1 H 0 6.778 5.171 16.416 19 M_HFA_00001 HE2 H 0 3.085 4.787 14.823 20 M_HFA_00001 HZ H 0 4.754 4.016 16.255 21 M_HFA_00001 HXT H 0 2.248 9.742 14.690 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HFA_00001 OA CA SING 1 M_HFA_00001 OA HOA SING 2 M_HFA_00001 CA C SING 3 M_HFA_00001 CA CB SING 4 M_HFA_00001 CA HA SING 5 M_HFA_00001 C O DOUB 6 M_HFA_00001 C OXT SING 7 M_HFA_00001 CB CG SING 8 M_HFA_00001 CB HB1 SING 9 M_HFA_00001 CB HB2 SING 10 M_HFA_00001 CG CD1 DOUB 11 M_HFA_00001 CG CD2 SING 12 M_HFA_00001 CD1 CE1 SING 13 M_HFA_00001 CD1 HD1 SING 14 M_HFA_00001 CD2 CE2 DOUB 15 M_HFA_00001 CD2 HD2 SING 16 M_HFA_00001 CE1 CZ DOUB 17 M_HFA_00001 CE1 HE1 SING 18 M_HFA_00001 CE2 CZ SING 19 M_HFA_00001 CE2 HE2 SING 20 M_HFA_00001 CZ HZ SING 21 M_HFA_00001 OXT HXT SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HFA_00001 SMILES 'c1ccc(cc1)CC(C(=O)O)O' M_HFA_00001 SMILES_CANONICAL 'c1ccc(cc1)C[C@@H](C(=O)O)O' M_HFA_00001 InChI ;InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 ; M_HFA_00001 InChIKey VOXXWSYKYCBWHO-QMMMGPOBSA-N # _pdbx_chem_comp_model_audit.model_id M_HFA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HFB_00001 # _pdbx_chem_comp_model.id M_HFB_00001 _pdbx_chem_comp_model.comp_id HFB # _pdbx_chem_comp_model_reference.model_id M_HFB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GAPBUV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HFB_00001 experiment_temperature 100.0 M_HFB_00001 publication_doi 10.1021/cg049691r M_HFB_00001 r_factor 2.12 M_HFB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HFB_00001 F6 F 0 -0.892 2.516 0.003 1 M_HFB_00001 C6 C 0 -0.557 1.225 -0.004 2 M_HFB_00001 C1 C 0 0.783 1.095 0.004 3 M_HFB_00001 F1 F 0 1.733 2.030 -0.003 4 M_HFB_00001 C5 C 0 -1.339 0.131 0.004 5 M_HFB_00001 F5 F 0 -2.625 0.486 -0.003 6 M_HFB_00001 C4 C 0 -0.783 -1.095 -0.004 7 M_HFB_00001 F4 F 0 -1.733 -2.030 0.003 8 M_HFB_00001 C3 C 0 0.557 -1.225 0.004 9 M_HFB_00001 F3 F 0 0.892 -2.516 -0.003 10 M_HFB_00001 C2 C 0 1.339 -0.131 -0.004 11 M_HFB_00001 F2 F 0 2.625 -0.486 0.003 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HFB_00001 F6 C6 SING 1 M_HFB_00001 C6 C1 DOUB 2 M_HFB_00001 C6 C5 SING 3 M_HFB_00001 C1 F1 SING 4 M_HFB_00001 C1 C2 SING 5 M_HFB_00001 C5 F5 SING 6 M_HFB_00001 C5 C4 DOUB 7 M_HFB_00001 C4 F4 SING 8 M_HFB_00001 C4 C3 SING 9 M_HFB_00001 C3 F3 SING 10 M_HFB_00001 C3 C2 DOUB 11 M_HFB_00001 C2 F2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HFB_00001 SMILES 'c1(c(c(c(c(c1F)F)F)F)F)F' M_HFB_00001 SMILES_CANONICAL 'c1(c(c(c(c(c1F)F)F)F)F)F' M_HFB_00001 InChI 'InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9' M_HFB_00001 InChIKey ZQBFAOFFOQMSGJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HFB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HFZ_00001 # _pdbx_chem_comp_model.id M_HFZ_00001 _pdbx_chem_comp_model.comp_id HFZ # _pdbx_chem_comp_model_reference.model_id M_HFZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EWUHAF01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HFZ_00001 experiment_temperature 293.0 M_HFZ_00001 publication_doi 10.2116/analscix.20.x139 M_HFZ_00001 r_factor 4.4 M_HFZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HFZ_00001 N01 N 0 2.242 7.636 12.919 1 M_HFZ_00001 S02 S 0 2.096 6.396 11.927 2 M_HFZ_00001 O03 O 0 0.708 6.042 11.899 3 M_HFZ_00001 O04 O 0 3.015 5.406 12.367 4 M_HFZ_00001 C05 C 0 2.499 6.872 10.265 5 M_HFZ_00001 C06 C 0 1.504 6.666 9.321 6 M_HFZ_00001 C07 C 0 1.717 6.918 7.973 7 M_HFZ_00001 C08 C 0 2.926 7.459 7.514 8 M_HFZ_00001 C09 C 0 3.923 7.686 8.477 9 M_HFZ_00001 C10 C 0 3.733 7.401 9.808 10 M_HFZ_00001 C11 C 0 4.914 7.671 10.723 11 M_HFZ_00001 F12 F 0 5.246 6.692 11.467 12 M_HFZ_00001 F13 F 0 4.645 8.623 11.611 13 M_HFZ_00001 F14 F 0 5.966 8.109 10.077 14 M_HFZ_00001 N15 N 0 3.168 7.772 6.222 15 M_HFZ_00001 C16 C 0 2.221 7.489 5.152 16 M_HFZ_00001 N17 N 0 0.835 7.655 5.608 17 M_HFZ_00001 S18 S 0 0.445 6.623 6.802 18 M_HFZ_00001 O19 O 0 0.610 5.301 6.271 19 M_HFZ_00001 O20 O 0 -0.824 6.986 7.323 20 M_HFZ_00001 HN01 H 0 2.957 7.932 13.331 21 M_HFZ_00001 HN0A H 0 1.619 8.408 12.591 22 M_HFZ_00001 H06 H 0 0.654 6.349 9.606 23 M_HFZ_00001 H09 H 0 4.750 8.067 8.206 24 M_HFZ_00001 HN15 H 0 3.941 8.344 5.952 25 M_HFZ_00001 H16 H 0 2.332 6.585 4.880 26 M_HFZ_00001 H16A H 0 2.395 8.064 4.416 27 M_HFZ_00001 HN17 H 0 0.506 8.554 5.684 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HFZ_00001 N01 S02 SING 1 M_HFZ_00001 S02 O03 DOUB 2 M_HFZ_00001 S02 O04 DOUB 3 M_HFZ_00001 S02 C05 SING 4 M_HFZ_00001 C05 C06 DOUB 5 M_HFZ_00001 C05 C10 SING 6 M_HFZ_00001 C06 C07 SING 7 M_HFZ_00001 C07 C08 DOUB 8 M_HFZ_00001 C07 S18 SING 9 M_HFZ_00001 C08 C09 SING 10 M_HFZ_00001 C08 N15 SING 11 M_HFZ_00001 C09 C10 DOUB 12 M_HFZ_00001 C10 C11 SING 13 M_HFZ_00001 C11 F12 SING 14 M_HFZ_00001 C11 F13 SING 15 M_HFZ_00001 C11 F14 SING 16 M_HFZ_00001 N15 C16 SING 17 M_HFZ_00001 C16 N17 SING 18 M_HFZ_00001 N17 S18 SING 19 M_HFZ_00001 S18 O19 DOUB 20 M_HFZ_00001 S18 O20 DOUB 21 M_HFZ_00001 N01 HN01 SING 22 M_HFZ_00001 N01 HN0A SING 23 M_HFZ_00001 C06 H06 SING 24 M_HFZ_00001 C09 H09 SING 25 M_HFZ_00001 N15 HN15 SING 26 M_HFZ_00001 C16 H16 SING 27 M_HFZ_00001 C16 H16A SING 28 M_HFZ_00001 N17 HN17 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HFZ_00001 SMILES 'c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)C(F)(F)F' M_HFZ_00001 SMILES_CANONICAL 'c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)C(F)(F)F' M_HFZ_00001 InChI ;InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) ; M_HFZ_00001 InChIKey DMDGGSIALPNSEE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HFZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HG2_00001 # _pdbx_chem_comp_model.id M_HG2_00001 _pdbx_chem_comp_model.comp_id HG2 # _pdbx_chem_comp_model_reference.model_id M_HG2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UGUQAO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HG2_00001 experiment_temperature 293.0 M_HG2_00001 publication_doi 10.1107/S1600536802015301 M_HG2_00001 r_factor 3.45 M_HG2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HG2_00001 HG HG 0 0.000 5.044 0.000 1 M_HG2_00001 BR1 BR 0 0.000 5.044 2.388 2 M_HG2_00001 BR2 BR 0 0.000 5.044 -2.388 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HG2_00001 HG BR1 SING 1 M_HG2_00001 HG BR2 SING 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HG2_00001 SMILES 'Br[Hg]Br' M_HG2_00001 SMILES_CANONICAL 'Br[Hg]Br' M_HG2_00001 InChI InChI=1S/2BrH.Hg/h2*1H;/q;;+2/p-2 M_HG2_00001 InChIKey NGYIMTKLQULBOO-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_HG2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HGI_00001 # _pdbx_chem_comp_model.id M_HGI_00001 _pdbx_chem_comp_model.comp_id HGI # _pdbx_chem_comp_model_reference.model_id M_HGI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JARCAH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HGI_00001 experiment_temperature 90.0 M_HGI_00001 publication_doi 10.1016/j.synthmet.2005.02.014 M_HGI_00001 r_factor 2.89 M_HGI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HGI_00001 HG HG 0 -13.530 17.726 -0.018 1 M_HGI_00001 I1 I 0 -13.476 15.340 -0.992 2 M_HGI_00001 I2 I 0 -13.787 20.130 0.886 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HGI_00001 HG I1 SING 1 M_HGI_00001 HG I2 SING 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HGI_00001 SMILES 'I[Hg]I' M_HGI_00001 SMILES_CANONICAL 'I[Hg]I' M_HGI_00001 InChI InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2 M_HGI_00001 InChIKey YFDLHELOZYVNJE-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_HGI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HI6_00001 # _pdbx_chem_comp_model.id M_HI6_00001 _pdbx_chem_comp_model.comp_id HI6 # _pdbx_chem_comp_model_reference.model_id M_HI6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIKRES01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HI6_00001 experiment_temperature 295.0 M_HI6_00001 publication_doi 10.1107/S010827018609042X M_HI6_00001 r_factor 5.4 M_HI6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HI6_00001 O3 O 0 2.622 2.528 9.052 1 M_HI6_00001 C14 C 0 2.839 1.872 8.034 2 M_HI6_00001 N4 N 0 2.726 0.550 7.968 3 M_HI6_00001 C11 C 0 3.301 2.580 6.797 4 M_HI6_00001 C10 C 0 2.980 3.917 6.640 5 M_HI6_00001 C9 C 0 3.451 4.621 5.552 6 M_HI6_00001 N3 N 1 4.261 4.013 4.668 7 M_HI6_00001 C13 C 0 4.578 2.732 4.786 8 M_HI6_00001 C12 C 0 4.109 1.993 5.846 9 M_HI6_00001 C8 C 0 4.744 4.826 3.485 10 M_HI6_00001 O2 O 0 5.796 4.138 2.874 11 M_HI6_00001 C7 C 0 7.101 4.503 3.254 12 M_HI6_00001 N2 N 1 7.674 5.325 2.165 13 M_HI6_00001 C2 C 0 8.153 4.735 1.023 14 M_HI6_00001 C1 C 0 8.136 3.277 0.893 15 M_HI6_00001 N1 N 0 8.412 2.810 -0.251 16 M_HI6_00001 O1 O 0 8.418 1.433 -0.244 17 M_HI6_00001 C3 C 0 8.663 5.570 0.035 18 M_HI6_00001 C4 C 0 8.642 6.937 0.178 19 M_HI6_00001 C5 C 0 8.162 7.486 1.352 20 M_HI6_00001 C6 C 0 7.698 6.671 2.327 21 M_HI6_00001 HN41 H 0 2.653 0.009 7.046 22 M_HI6_00001 HN42 H 0 2.379 0.063 8.829 23 M_HI6_00001 H10 H 0 2.355 4.446 7.338 24 M_HI6_00001 H9 H 0 3.231 5.506 5.365 25 M_HI6_00001 H13 H 0 5.051 2.425 3.961 26 M_HI6_00001 H12 H 0 4.249 1.114 5.862 27 M_HI6_00001 H81 H 0 3.930 4.922 2.894 28 M_HI6_00001 H82 H 0 4.947 5.704 3.859 29 M_HI6_00001 H71 H 0 7.684 3.692 3.348 30 M_HI6_00001 H72 H 0 7.194 5.021 4.122 31 M_HI6_00001 H1 H 0 7.924 2.695 1.681 32 M_HI6_00001 HO1 H 0 8.492 1.868 -1.213 33 M_HI6_00001 H3 H 0 9.088 5.039 -0.687 34 M_HI6_00001 H4 H 0 9.023 7.500 -0.555 35 M_HI6_00001 H5 H 0 8.113 8.362 1.535 36 M_HI6_00001 H6 H 0 7.411 6.970 3.274 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HI6_00001 O3 C14 DOUB 1 M_HI6_00001 C14 N4 SING 2 M_HI6_00001 C14 C11 SING 3 M_HI6_00001 N4 HN41 SING 4 M_HI6_00001 N4 HN42 SING 5 M_HI6_00001 C11 C10 SING 6 M_HI6_00001 C11 C12 DOUB 7 M_HI6_00001 C10 C9 DOUB 8 M_HI6_00001 C10 H10 SING 9 M_HI6_00001 C9 N3 SING 10 M_HI6_00001 C9 H9 SING 11 M_HI6_00001 N3 C13 DOUB 12 M_HI6_00001 N3 C8 SING 13 M_HI6_00001 C13 C12 SING 14 M_HI6_00001 C13 H13 SING 15 M_HI6_00001 C12 H12 SING 16 M_HI6_00001 C8 O2 SING 17 M_HI6_00001 C8 H81 SING 18 M_HI6_00001 C8 H82 SING 19 M_HI6_00001 O2 C7 SING 20 M_HI6_00001 C7 N2 SING 21 M_HI6_00001 C7 H71 SING 22 M_HI6_00001 C7 H72 SING 23 M_HI6_00001 N2 C2 SING 24 M_HI6_00001 N2 C6 DOUB 25 M_HI6_00001 C2 C1 SING 26 M_HI6_00001 C2 C3 DOUB 27 M_HI6_00001 C1 N1 DOUB 28 M_HI6_00001 C1 H1 SING 29 M_HI6_00001 N1 O1 SING 30 M_HI6_00001 O1 HO1 SING 31 M_HI6_00001 C3 C4 SING 32 M_HI6_00001 C3 H3 SING 33 M_HI6_00001 C4 C5 DOUB 34 M_HI6_00001 C4 H4 SING 35 M_HI6_00001 C5 C6 SING 36 M_HI6_00001 C5 H5 SING 37 M_HI6_00001 C6 H6 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HI6_00001 SMILES 'c1cc[n+](c(c1)C=NO)COC[n+]2ccc(cc2)C(=O)N' M_HI6_00001 SMILES_CANONICAL 'c1cc[n+](c(c1)/C=N/O)COC[n+]2ccc(cc2)C(=O)N' M_HI6_00001 InChI ;InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2 ; M_HI6_00001 InChIKey FJZDLOMCEPUCII-UHFFFAOYSA-P # _pdbx_chem_comp_model_audit.model_id M_HI6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HID_00001 # _pdbx_chem_comp_model.id M_HID_00001 _pdbx_chem_comp_model.comp_id HID # _pdbx_chem_comp_model_reference.model_id M_HID_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEYBUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HID_00001 experiment_temperature 295.0 M_HID_00001 publication_doi 10.1107/S0108270190004528 M_HID_00001 r_factor 5.3 M_HID_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HID_00001 OAA O 0 0.590 1.320 14.958 1 M_HID_00001 OAB O 0 -1.425 0.523 15.458 2 M_HID_00001 OAC O 0 -1.283 5.578 21.198 3 M_HID_00001 CAD C 0 0.735 6.177 20.113 4 M_HID_00001 CAE C 0 1.682 6.008 19.128 5 M_HID_00001 CAF C 0 1.586 3.588 16.449 6 M_HID_00001 CAG C 0 -0.632 4.364 19.221 7 M_HID_00001 CAH C 0 -0.639 2.266 16.807 8 M_HID_00001 NAI N 0 2.242 4.604 17.112 9 M_HID_00001 CAJ C 0 -0.432 1.336 15.663 10 M_HID_00001 CAK C 0 -0.399 5.348 20.155 11 M_HID_00001 CAL C 0 0.427 3.296 17.092 12 M_HID_00001 CAM C 0 1.474 5.001 18.180 13 M_HID_00001 CAN C 0 0.334 4.185 18.212 14 M_HID_00001 HOAB H 0 -1.327 -0.180 14.757 15 M_HID_00001 HOAC H 0 -1.848 4.771 21.220 16 M_HID_00001 HAD H 0 0.862 6.945 20.854 17 M_HID_00001 HAE H 0 2.551 6.632 19.098 18 M_HID_00001 HAF H 0 1.938 3.110 15.566 19 M_HID_00001 HAG H 0 -1.504 3.758 19.261 20 M_HID_00001 HAH H 0 -1.410 2.884 16.415 21 M_HID_00001 HAHA H 0 -0.485 1.594 17.628 22 M_HID_00001 HNAI H 0 3.103 4.977 16.864 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HID_00001 OAA CAJ DOUB 1 M_HID_00001 OAB CAJ SING 2 M_HID_00001 OAC CAK SING 3 M_HID_00001 CAD CAE DOUB 4 M_HID_00001 CAD CAK SING 5 M_HID_00001 CAE CAM SING 6 M_HID_00001 CAF NAI SING 7 M_HID_00001 CAF CAL DOUB 8 M_HID_00001 CAG CAK DOUB 9 M_HID_00001 CAG CAN SING 10 M_HID_00001 CAH CAJ SING 11 M_HID_00001 CAH CAL SING 12 M_HID_00001 NAI CAM SING 13 M_HID_00001 CAL CAN SING 14 M_HID_00001 CAM CAN DOUB 15 M_HID_00001 OAB HOAB SING 16 M_HID_00001 OAC HOAC SING 17 M_HID_00001 CAD HAD SING 18 M_HID_00001 CAE HAE SING 19 M_HID_00001 CAF HAF SING 20 M_HID_00001 CAG HAG SING 21 M_HID_00001 CAH HAH SING 22 M_HID_00001 CAH HAHA SING 23 M_HID_00001 NAI HNAI SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HID_00001 SMILES 'c1cc2c(cc1O)c(c[nH]2)CC(=O)O' M_HID_00001 SMILES_CANONICAL 'c1cc2c(cc1O)c(c[nH]2)CC(=O)O' M_HID_00001 InChI ;InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) ; M_HID_00001 InChIKey DUUGKQCEGZLZNO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HID_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HLT_00001 # _pdbx_chem_comp_model.id M_HLT_00001 _pdbx_chem_comp_model.comp_id HLT # _pdbx_chem_comp_model_reference.model_id M_HLT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QOSCUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HLT_00001 experiment_temperature 296.0 M_HLT_00001 publication_doi 10.1016/j.jfluchem.2008.10.009 M_HLT_00001 r_factor 5.52 M_HLT_00001 all_atoms_have_sites Y M_HLT_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HLT_00001 F1 F 0 2.573 8.296 1.049 1 M_HLT_00001 C2 C 0 1.462 7.828 1.595 2 M_HLT_00001 F2 F 0 0.749 7.307 0.547 3 M_HLT_00001 F3 F 0 0.761 8.854 2.017 4 M_HLT_00001 C1 C 0 1.703 6.812 2.635 5 M_HLT_00001 BR BR 0 2.589 5.332 1.944 6 M_HLT_00001 CL CL 0 2.639 7.571 4.058 7 M_HLT_00001 HC1 H 0 0.857 6.462 3.038 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HLT_00001 F1 C2 SING 1 M_HLT_00001 C2 F2 SING 2 M_HLT_00001 C2 F3 SING 3 M_HLT_00001 C2 C1 SING 4 M_HLT_00001 C1 BR SING 5 M_HLT_00001 C1 CL SING 6 M_HLT_00001 C1 HC1 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HLT_00001 SMILES 'C(C(F)(F)F)(Cl)Br' M_HLT_00001 SMILES_CANONICAL '[C@@H](C(F)(F)F)(Cl)Br' M_HLT_00001 InChI 'InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1' M_HLT_00001 InChIKey BCQZXOMGPXTTIC-SFOWXEAESA-N # _pdbx_chem_comp_model_audit.model_id M_HLT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HMH_00001 # _pdbx_chem_comp_model.id M_HMH_00001 _pdbx_chem_comp_model.comp_id HMH # _pdbx_chem_comp_model_reference.model_id M_HMH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OBETUM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HMH_00001 experiment_temperature 173.0 M_HMH_00001 publication_doi None M_HMH_00001 r_factor 4.71 M_HMH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HMH_00001 CM2 C 0 4.093 10.583 5.974 1 M_HMH_00001 N1A N 0 2.282 10.688 4.342 2 M_HMH_00001 C2A C 0 3.392 10.047 4.756 3 M_HMH_00001 N3A N 0 3.949 8.966 4.180 4 M_HMH_00001 C4A C 0 3.373 8.479 3.046 5 M_HMH_00001 N4A N 0 3.977 7.417 2.479 6 M_HMH_00001 C5A C 0 2.193 9.087 2.517 7 M_HMH_00001 C6A C 0 1.707 10.159 3.231 8 M_HMH_00001 C7A C 0 1.559 8.673 1.211 9 M_HMH_00001 O1 O 0 2.293 9.188 0.083 10 M_HMH_00001 HCM1 H 0 5.060 10.456 5.877 11 M_HMH_00001 HCM2 H 0 3.896 11.538 6.071 12 M_HMH_00001 HCM3 H 0 3.779 10.103 6.769 13 M_HMH_00001 HN41 H 0 3.663 7.053 1.711 14 M_HMH_00001 HN42 H 0 4.675 7.057 2.925 15 M_HMH_00001 HC6 H 0 0.905 10.562 2.921 16 M_HMH_00001 HC71 H 0 1.530 7.685 1.159 17 M_HMH_00001 HC72 H 0 0.629 9.008 1.177 18 M_HMH_00001 HO1 H 0 2.394 10.101 0.212 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HMH_00001 CM2 C2A SING 1 M_HMH_00001 CM2 HCM1 SING 2 M_HMH_00001 CM2 HCM2 SING 3 M_HMH_00001 CM2 HCM3 SING 4 M_HMH_00001 N1A C2A DOUB 5 M_HMH_00001 N1A C6A SING 6 M_HMH_00001 C2A N3A SING 7 M_HMH_00001 N3A C4A DOUB 8 M_HMH_00001 C4A N4A SING 9 M_HMH_00001 C4A C5A SING 10 M_HMH_00001 N4A HN41 SING 11 M_HMH_00001 N4A HN42 SING 12 M_HMH_00001 C5A C6A DOUB 13 M_HMH_00001 C5A C7A SING 14 M_HMH_00001 C6A HC6 SING 15 M_HMH_00001 C7A O1 SING 16 M_HMH_00001 C7A HC71 SING 17 M_HMH_00001 C7A HC72 SING 18 M_HMH_00001 O1 HO1 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HMH_00001 SMILES 'Cc1ncc(c(n1)N)CO' M_HMH_00001 SMILES_CANONICAL 'Cc1ncc(c(n1)N)CO' M_HMH_00001 InChI 'InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)' M_HMH_00001 InChIKey VUTBELPREDJDDH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HMH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HMO_00001 # _pdbx_chem_comp_model.id M_HMO_00001 _pdbx_chem_comp_model.comp_id HMO # _pdbx_chem_comp_model_reference.model_id M_HMO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HAYBUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HMO_00001 experiment_temperature 298.0 M_HMO_00001 publication_doi 10.1007/s10870-005-3477-x M_HMO_00001 r_factor 3.84 M_HMO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HMO_00001 C1 C 0 -0.516 4.974 8.309 1 M_HMO_00001 C2 C 0 -0.465 5.975 9.285 2 M_HMO_00001 C3 C 0 0.254 5.796 10.423 3 M_HMO_00001 C4 C 0 0.971 4.605 10.654 4 M_HMO_00001 C5 C 0 0.893 3.638 9.672 5 M_HMO_00001 C6 C 0 0.171 3.795 8.490 6 M_HMO_00001 C7 C 0 1.756 4.387 11.855 7 M_HMO_00001 C8 C 0 2.428 3.092 11.945 8 M_HMO_00001 C9 C 0 2.286 2.239 10.927 9 M_HMO_00001 O10 O 0 1.553 2.444 9.803 10 M_HMO_00001 C11 C 0 3.227 2.727 13.142 11 M_HMO_00001 C12 C 0 4.095 3.634 13.742 12 M_HMO_00001 C13 C 0 4.809 3.309 14.872 13 M_HMO_00001 C14 C 0 4.678 2.053 15.447 14 M_HMO_00001 C15 C 0 3.841 1.124 14.855 15 M_HMO_00001 C16 C 0 3.122 1.461 13.722 16 M_HMO_00001 O17 O 0 5.384 1.803 16.585 17 M_HMO_00001 O18 O 0 1.839 5.230 12.758 18 M_HMO_00001 O19 O 0 -1.266 5.272 7.219 19 M_HMO_00001 C20 C 0 -1.395 4.279 6.198 20 M_HMO_00001 H2 H 0 -0.984 6.781 9.162 21 M_HMO_00001 H3 H 0 0.268 6.462 11.109 22 M_HMO_00001 H6 H 0 0.168 3.081 7.841 23 M_HMO_00001 H9 H 0 2.717 1.351 10.874 24 M_HMO_00001 H12 H 0 4.223 4.521 13.336 25 M_HMO_00001 H13 H 0 5.424 3.929 15.270 26 M_HMO_00001 H15 H 0 3.730 0.244 15.233 27 M_HMO_00001 H16 H 0 2.513 0.837 13.299 28 M_HMO_00001 H17 H 0 5.256 0.920 16.840 29 M_HMO_00001 H201 H 0 -1.830 3.477 6.570 30 M_HMO_00001 H202 H 0 -1.983 4.683 5.545 31 M_HMO_00001 H203 H 0 -0.511 4.074 5.774 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HMO_00001 C1 C2 DOUB 1 M_HMO_00001 C1 C6 SING 2 M_HMO_00001 C1 O19 SING 3 M_HMO_00001 C2 C3 SING 4 M_HMO_00001 C2 H2 SING 5 M_HMO_00001 C3 C4 DOUB 6 M_HMO_00001 C3 H3 SING 7 M_HMO_00001 C4 C5 SING 8 M_HMO_00001 C4 C7 SING 9 M_HMO_00001 C5 C6 DOUB 10 M_HMO_00001 C5 O10 SING 11 M_HMO_00001 C6 H6 SING 12 M_HMO_00001 C7 C8 SING 13 M_HMO_00001 C7 O18 DOUB 14 M_HMO_00001 C8 C9 DOUB 15 M_HMO_00001 C8 C11 SING 16 M_HMO_00001 C9 O10 SING 17 M_HMO_00001 C9 H9 SING 18 M_HMO_00001 C11 C12 DOUB 19 M_HMO_00001 C11 C16 SING 20 M_HMO_00001 C12 C13 SING 21 M_HMO_00001 C12 H12 SING 22 M_HMO_00001 C13 C14 DOUB 23 M_HMO_00001 C13 H13 SING 24 M_HMO_00001 C14 C15 SING 25 M_HMO_00001 C14 O17 SING 26 M_HMO_00001 C15 C16 DOUB 27 M_HMO_00001 C15 H15 SING 28 M_HMO_00001 C16 H16 SING 29 M_HMO_00001 O17 H17 SING 30 M_HMO_00001 O19 C20 SING 31 M_HMO_00001 C20 H201 SING 32 M_HMO_00001 C20 H202 SING 33 M_HMO_00001 C20 H203 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HMO_00001 SMILES 'COc1ccc2c(c1)occ(c2=O)c3ccc(cc3)O' M_HMO_00001 SMILES_CANONICAL 'COc1ccc2c(c1)occ(c2=O)c3ccc(cc3)O' M_HMO_00001 InChI ;InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3 ; M_HMO_00001 InChIKey LNIQZRIHAMVRJA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HMO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HOA_00001 # _pdbx_chem_comp_model.id M_HOA_00001 _pdbx_chem_comp_model.comp_id HOA # _pdbx_chem_comp_model_reference.model_id M_HOA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUDCES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HOA_00001 experiment_temperature 300.0 M_HOA_00001 publication_doi None M_HOA_00001 r_factor 6.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HOA_00001 N N 0 5.962 2.402 0.869 1 M_HOA_00001 O O 0 4.970 2.403 -0.184 2 M_HOA_00001 HN1 H 0 5.847 3.218 1.435 3 M_HOA_00001 HN2 H 0 6.877 2.402 0.466 4 M_HOA_00001 HO H 0 4.101 2.403 0.199 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HOA_00001 N O SING 1 M_HOA_00001 N HN1 SING 2 M_HOA_00001 N HN2 SING 3 M_HOA_00001 O HO SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HOA_00001 SMILES NO M_HOA_00001 SMILES_CANONICAL NO M_HOA_00001 InChI InChI=1S/H3NO/c1-2/h2H,1H2 M_HOA_00001 InChIKey AVXURJPOCDRRFD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HOA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HOH_00001 # _pdbx_chem_comp_model.id M_HOH_00001 _pdbx_chem_comp_model.comp_id HOH # _pdbx_chem_comp_model_reference.model_id M_HOH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZIGSOZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HOH_00001 experiment_temperature 296.0 M_HOH_00001 publication_doi 10.1002/jhet.411 M_HOH_00001 r_factor 0.26 M_HOH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HOH_00001 O O 0 3.048 0.825 1.693 1 M_HOH_00001 H1 H 0 2.824 0.037 1.693 2 M_HOH_00001 H2 H 0 2.287 1.229 1.693 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HOH_00001 O H1 SING 1 M_HOH_00001 O H2 SING 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HOH_00001 SMILES O M_HOH_00001 SMILES_CANONICAL O M_HOH_00001 InChI InChI=1S/H2O/h1H2 M_HOH_00001 InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HOH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HP6_00001 # _pdbx_chem_comp_model.id M_HP6_00001 _pdbx_chem_comp_model.comp_id HP6 # _pdbx_chem_comp_model_reference.model_id M_HP6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OZAKIK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HP6_00001 experiment_temperature 100.0 M_HP6_00001 publication_doi 10.1021/om200150c M_HP6_00001 r_factor 2.04 M_HP6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HP6_00001 C20 C 0 8.470 7.406 18.269 1 M_HP6_00001 C21 C 0 7.618 7.390 19.522 2 M_HP6_00001 C22 C 0 7.666 8.696 20.303 3 M_HP6_00001 C23 C 0 6.851 8.679 21.592 4 M_HP6_00001 C24 C 0 6.821 10.020 22.316 5 M_HP6_00001 C25 C 0 6.019 10.015 23.603 6 M_HP6_00001 C26 C 0 6.022 11.357 24.318 7 M_HP6_00001 H201 H 0 8.397 6.541 17.812 8 M_HP6_00001 H202 H 0 9.405 7.570 18.511 9 M_HP6_00001 H203 H 0 8.158 8.117 17.671 10 M_HP6_00001 H211 H 0 7.925 6.655 20.110 11 M_HP6_00001 H212 H 0 6.680 7.202 19.269 12 M_HP6_00001 H221 H 0 8.609 8.900 20.526 13 M_HP6_00001 H222 H 0 7.329 9.425 19.723 14 M_HP6_00001 H231 H 0 7.231 7.995 22.200 15 M_HP6_00001 H232 H 0 5.922 8.409 21.378 16 M_HP6_00001 H241 H 0 6.438 10.700 21.706 17 M_HP6_00001 H242 H 0 7.751 10.291 22.521 18 M_HP6_00001 H251 H 0 6.392 9.327 24.210 19 M_HP6_00001 H252 H 0 5.084 9.763 23.400 20 M_HP6_00001 H261 H 0 6.943 11.604 24.545 21 M_HP6_00001 H262 H 0 5.634 12.040 23.733 22 M_HP6_00001 H263 H 0 5.490 11.290 25.140 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HP6_00001 C20 C21 SING 1 M_HP6_00001 C20 H201 SING 2 M_HP6_00001 C20 H202 SING 3 M_HP6_00001 C20 H203 SING 4 M_HP6_00001 C21 C22 SING 5 M_HP6_00001 C21 H211 SING 6 M_HP6_00001 C21 H212 SING 7 M_HP6_00001 C22 C23 SING 8 M_HP6_00001 C22 H221 SING 9 M_HP6_00001 C22 H222 SING 10 M_HP6_00001 C23 C24 SING 11 M_HP6_00001 C23 H231 SING 12 M_HP6_00001 C23 H232 SING 13 M_HP6_00001 C24 C25 SING 14 M_HP6_00001 C24 H241 SING 15 M_HP6_00001 C24 H242 SING 16 M_HP6_00001 C25 C26 SING 17 M_HP6_00001 C25 H251 SING 18 M_HP6_00001 C25 H252 SING 19 M_HP6_00001 C26 H261 SING 20 M_HP6_00001 C26 H262 SING 21 M_HP6_00001 C26 H263 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HP6_00001 SMILES CCCCCCC M_HP6_00001 SMILES_CANONICAL CCCCCCC M_HP6_00001 InChI InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 M_HP6_00001 InChIKey IMNFDUFMRHMDMM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HP6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HPP_00001 # _pdbx_chem_comp_model.id M_HPP_00001 _pdbx_chem_comp_model.comp_id HPP # _pdbx_chem_comp_model_reference.model_id M_HPP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YUYGEE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HPP_00001 experiment_temperature 295.0 M_HPP_00001 publication_doi 10.1107/S0108270194014964 M_HPP_00001 r_factor 5.0 M_HPP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HPP_00001 C1 C 0 5.481 1.193 10.691 1 M_HPP_00001 C2 C 0 4.471 0.256 10.560 2 M_HPP_00001 C3 C 0 3.342 0.288 11.366 3 M_HPP_00001 C4 C 0 3.224 1.276 12.313 4 M_HPP_00001 O4 O 0 2.099 1.320 13.127 5 M_HPP_00001 C5 C 0 4.209 2.222 12.465 6 M_HPP_00001 C6 C 0 5.326 2.168 11.652 7 M_HPP_00001 C7 C 0 6.691 1.191 9.786 8 M_HPP_00001 C8 C 0 6.732 2.381 8.886 9 M_HPP_00001 C9 C 0 7.932 2.477 7.993 10 M_HPP_00001 O1 O 0 8.835 1.671 8.002 11 M_HPP_00001 O2 O 0 7.918 3.520 7.229 12 M_HPP_00001 H2 H 0 4.517 -0.421 9.852 13 M_HPP_00001 H3 H 0 2.644 -0.408 11.273 14 M_HPP_00001 HO4 H 0 1.842 2.236 13.389 15 M_HPP_00001 H5 H 0 4.161 2.899 13.196 16 M_HPP_00001 H6 H 0 6.077 2.805 11.850 17 M_HPP_00001 H71 H 0 7.477 1.134 10.286 18 M_HPP_00001 H72 H 0 6.793 0.372 9.408 19 M_HPP_00001 H81 H 0 6.674 3.214 9.391 20 M_HPP_00001 H82 H 0 5.995 2.525 8.392 21 M_HPP_00001 HO2 H 0 8.659 3.556 6.715 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HPP_00001 C1 C2 DOUB 1 M_HPP_00001 C1 C6 SING 2 M_HPP_00001 C1 C7 SING 3 M_HPP_00001 C2 C3 SING 4 M_HPP_00001 C2 H2 SING 5 M_HPP_00001 C3 C4 DOUB 6 M_HPP_00001 C3 H3 SING 7 M_HPP_00001 C4 O4 SING 8 M_HPP_00001 C4 C5 SING 9 M_HPP_00001 O4 HO4 SING 10 M_HPP_00001 C5 C6 DOUB 11 M_HPP_00001 C5 H5 SING 12 M_HPP_00001 C6 H6 SING 13 M_HPP_00001 C7 C8 SING 14 M_HPP_00001 C7 H71 SING 15 M_HPP_00001 C7 H72 SING 16 M_HPP_00001 C8 C9 SING 17 M_HPP_00001 C8 H81 SING 18 M_HPP_00001 C8 H82 SING 19 M_HPP_00001 C9 O1 DOUB 20 M_HPP_00001 C9 O2 SING 21 M_HPP_00001 O2 HO2 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HPP_00001 SMILES 'c1cc(ccc1CCC(=O)O)O' M_HPP_00001 SMILES_CANONICAL 'c1cc(ccc1CCC(=O)O)O' M_HPP_00001 InChI 'InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)' M_HPP_00001 InChIKey NMHMNPHRMNGLLB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HPP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HPS_00001 # _pdbx_chem_comp_model.id M_HPS_00001 _pdbx_chem_comp_model.comp_id HPS # _pdbx_chem_comp_model_reference.model_id M_HPS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VICNIE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HPS_00001 experiment_temperature 295.0 M_HPS_00001 publication_doi 10.1007/BF01566045 M_HPS_00001 r_factor 4.1 M_HPS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HPS_00001 C1 C 0 -2.593 8.310 -4.502 1 M_HPS_00001 C2 C 0 -2.837 9.618 -4.862 2 M_HPS_00001 C3 C 0 -2.117 10.165 -5.868 3 M_HPS_00001 C4 C 0 -1.169 9.449 -6.523 4 M_HPS_00001 C5 C 0 -0.931 8.155 -6.179 5 M_HPS_00001 C6 C 0 -1.632 7.555 -5.167 6 M_HPS_00001 O12 O 0 -0.023 7.427 -6.944 7 M_HPS_00001 P13 P 0 1.373 6.831 -6.422 8 M_HPS_00001 O14 O 0 1.053 5.819 -5.319 9 M_HPS_00001 O15 O 0 2.113 8.025 -5.840 10 M_HPS_00001 O16 O 0 1.990 6.205 -7.596 11 M_HPS_00001 H1 H 0 -3.096 7.877 -3.775 12 M_HPS_00001 H2 H 0 -3.546 10.128 -4.393 13 M_HPS_00001 H3 H 0 -2.279 11.117 -6.140 14 M_HPS_00001 H4 H 0 -0.624 9.876 -7.228 15 M_HPS_00001 H6 H 0 -1.440 6.616 -4.904 16 M_HPS_00001 H14 H 0 1.235 5.976 -4.474 17 M_HPS_00001 H15 H 0 2.506 7.974 -4.998 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HPS_00001 C1 C2 SING 1 M_HPS_00001 C1 C6 DOUB 2 M_HPS_00001 C1 H1 SING 3 M_HPS_00001 C2 C3 DOUB 4 M_HPS_00001 C2 H2 SING 5 M_HPS_00001 C3 C4 SING 6 M_HPS_00001 C3 H3 SING 7 M_HPS_00001 C4 C5 DOUB 8 M_HPS_00001 C4 H4 SING 9 M_HPS_00001 C5 C6 SING 10 M_HPS_00001 C5 O12 SING 11 M_HPS_00001 C6 H6 SING 12 M_HPS_00001 O12 P13 SING 13 M_HPS_00001 P13 O14 SING 14 M_HPS_00001 P13 O15 SING 15 M_HPS_00001 P13 O16 DOUB 16 M_HPS_00001 O14 H14 SING 17 M_HPS_00001 O15 H15 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HPS_00001 SMILES 'c1ccc(cc1)OP(=O)(O)O' M_HPS_00001 SMILES_CANONICAL 'c1ccc(cc1)OP(=O)(O)O' M_HPS_00001 InChI 'InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)' M_HPS_00001 InChIKey CMPQUABWPXYYSH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HPS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HQE_00001 # _pdbx_chem_comp_model.id M_HQE_00001 _pdbx_chem_comp_model.comp_id HQE # _pdbx_chem_comp_model_reference.model_id M_HQE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CASWOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HQE_00001 experiment_temperature 100.0 M_HQE_00001 publication_doi 10.1021/jp210670k M_HQE_00001 r_factor 2.35 M_HQE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HQE_00001 C1 C 0 0.891 4.858 2.877 1 M_HQE_00001 C2 C 0 0.969 3.790 1.982 2 M_HQE_00001 C3 C 0 0.073 3.724 0.915 3 M_HQE_00001 O3 O 0 0.081 2.681 0.006 4 M_HQE_00001 C4 C 0 -0.891 4.715 0.739 5 M_HQE_00001 C5 C 0 -0.969 5.782 1.634 6 M_HQE_00001 C6 C 0 -0.073 5.849 2.701 7 M_HQE_00001 O6 O 0 -0.081 6.892 3.610 8 M_HQE_00001 H1 H 0 1.495 4.909 3.607 9 M_HQE_00001 H2 H 0 1.626 3.114 2.099 10 M_HQE_00001 H3 H 0 0.787 2.236 0.098 11 M_HQE_00001 H4 H 0 -1.495 4.664 0.009 12 M_HQE_00001 H5 H 0 -1.626 6.458 1.518 13 M_HQE_00001 H6 H 0 -0.787 7.337 3.518 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HQE_00001 C5 C4 DOUB 1 M_HQE_00001 C5 C6 SING 2 M_HQE_00001 O6 C6 SING 3 M_HQE_00001 C4 C3 SING 4 M_HQE_00001 C6 C1 DOUB 5 M_HQE_00001 C3 O3 SING 6 M_HQE_00001 C3 C2 DOUB 7 M_HQE_00001 C1 C2 SING 8 M_HQE_00001 C1 H1 SING 9 M_HQE_00001 C2 H2 SING 10 M_HQE_00001 O3 H3 SING 11 M_HQE_00001 C4 H4 SING 12 M_HQE_00001 C5 H5 SING 13 M_HQE_00001 O6 H6 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HQE_00001 SMILES 'c1cc(ccc1O)O' M_HQE_00001 SMILES_CANONICAL 'c1cc(ccc1O)O' M_HQE_00001 InChI 'InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H' M_HQE_00001 InChIKey QIGBRXMKCJKVMJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HQE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HQY_00001 # _pdbx_chem_comp_model.id M_HQY_00001 _pdbx_chem_comp_model.comp_id HQY # _pdbx_chem_comp_model_reference.model_id M_HQY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HXQUIN13 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HQY_00001 experiment_temperature 100.0 M_HQY_00001 publication_doi None M_HQY_00001 r_factor 2.55 M_HQY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HQY_00001 OAA O 0 15.213 1.663 1.995 1 M_HQY_00001 CAD C 0 10.677 1.350 -0.077 2 M_HQY_00001 CAE C 0 11.723 0.459 0.239 3 M_HQY_00001 CAF C 0 10.820 2.677 0.233 4 M_HQY_00001 CAG C 0 13.405 4.829 1.829 5 M_HQY_00001 NAH N 0 12.845 0.824 0.832 6 M_HQY_00001 CAI C 0 12.234 4.476 1.214 7 M_HQY_00001 CAJ C 0 14.229 2.555 1.741 8 M_HQY_00001 CAK C 0 14.410 3.874 2.092 9 M_HQY_00001 CAL C 0 12.010 3.123 0.852 10 M_HQY_00001 CAM C 0 13.008 2.147 1.125 11 M_HQY_00001 HOAA H 0 15.036 0.813 1.594 12 M_HQY_00001 HAD H 0 9.886 1.035 -0.498 13 M_HQY_00001 HAE H 0 11.614 -0.456 0.012 14 M_HQY_00001 HAF H 0 10.123 3.291 0.034 15 M_HQY_00001 HAG H 0 13.542 5.732 2.084 16 M_HQY_00001 HAI H 0 11.574 5.134 1.031 17 M_HQY_00001 HAK H 0 15.216 4.144 2.514 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HQY_00001 OAA CAJ SING 1 M_HQY_00001 CAD CAE DOUB 2 M_HQY_00001 CAD CAF SING 3 M_HQY_00001 CAE NAH SING 4 M_HQY_00001 CAF CAL DOUB 5 M_HQY_00001 CAG CAI DOUB 6 M_HQY_00001 CAG CAK SING 7 M_HQY_00001 NAH CAM DOUB 8 M_HQY_00001 CAI CAL SING 9 M_HQY_00001 CAJ CAK DOUB 10 M_HQY_00001 CAJ CAM SING 11 M_HQY_00001 CAL CAM SING 12 M_HQY_00001 OAA HOAA SING 13 M_HQY_00001 CAD HAD SING 14 M_HQY_00001 CAE HAE SING 15 M_HQY_00001 CAF HAF SING 16 M_HQY_00001 CAG HAG SING 17 M_HQY_00001 CAI HAI SING 18 M_HQY_00001 CAK HAK SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HQY_00001 SMILES 'c1cc2cccnc2c(c1)O' M_HQY_00001 SMILES_CANONICAL 'c1cc2cccnc2c(c1)O' M_HQY_00001 InChI 'InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H' M_HQY_00001 InChIKey MCJGNVYPOGVAJF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HQY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HRM_00001 # _pdbx_chem_comp_model.id M_HRM_00001 _pdbx_chem_comp_model.comp_id HRM # _pdbx_chem_comp_model_reference.model_id M_HRM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HARMIN10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HRM_00001 experiment_temperature 295.0 M_HRM_00001 publication_doi None M_HRM_00001 r_factor 10.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HRM_00001 CAB C 0 2.489 5.653 3.429 1 M_HRM_00001 CAL C 0 2.036 4.817 2.240 2 M_HRM_00001 NAH N 0 0.988 5.238 1.528 3 M_HRM_00001 CAC C 0 0.593 4.540 0.427 4 M_HRM_00001 CAE C 0 1.203 3.347 -0.018 5 M_HRM_00001 CAO C 0 2.270 2.899 0.752 6 M_HRM_00001 CAP C 0 2.669 3.623 1.898 7 M_HRM_00001 NAI N 0 3.711 2.968 2.539 8 M_HRM_00001 CAM C 0 3.993 1.829 1.804 9 M_HRM_00001 CAG C 0 4.934 0.845 2.109 10 M_HRM_00001 CAN C 0 3.133 1.747 0.692 11 M_HRM_00001 CAF C 0 3.251 0.675 -0.196 12 M_HRM_00001 CAD C 0 4.180 -0.317 0.058 13 M_HRM_00001 CAK C 0 4.998 -0.210 1.214 14 M_HRM_00001 OAJ O 0 5.864 -1.264 1.354 15 M_HRM_00001 CAA C 0 6.741 -1.270 2.474 16 M_HRM_00001 HAB1 H 0 3.528 5.979 3.274 17 M_HRM_00001 HAB2 H 0 2.427 5.049 4.346 18 M_HRM_00001 HAB3 H 0 1.838 6.535 3.527 19 M_HRM_00001 HAC H 0 -0.240 4.925 -0.143 20 M_HRM_00001 HAE H 0 0.863 2.818 -0.896 21 M_HRM_00001 HNAI H 0 4.172 3.263 3.376 22 M_HRM_00001 HAG H 0 5.568 0.903 2.981 23 M_HRM_00001 HAF H 0 2.623 0.621 -1.073 24 M_HRM_00001 HAD H 0 4.282 -1.158 -0.612 25 M_HRM_00001 HAA1 H 0 7.368 -2.173 2.445 26 M_HRM_00001 HAA2 H 0 7.383 -0.377 2.442 27 M_HRM_00001 HAA3 H 0 6.150 -1.263 3.402 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HRM_00001 CAB CAL SING 1 M_HRM_00001 CAB HAB1 SING 2 M_HRM_00001 CAB HAB2 SING 3 M_HRM_00001 CAB HAB3 SING 4 M_HRM_00001 CAL NAH DOUB 5 M_HRM_00001 CAL CAP SING 6 M_HRM_00001 NAH CAC SING 7 M_HRM_00001 CAC CAE DOUB 8 M_HRM_00001 CAC HAC SING 9 M_HRM_00001 CAE CAO SING 10 M_HRM_00001 CAE HAE SING 11 M_HRM_00001 CAO CAP DOUB 12 M_HRM_00001 CAO CAN SING 13 M_HRM_00001 CAP NAI SING 14 M_HRM_00001 NAI CAM SING 15 M_HRM_00001 NAI HNAI SING 16 M_HRM_00001 CAM CAG DOUB 17 M_HRM_00001 CAM CAN SING 18 M_HRM_00001 CAG CAK SING 19 M_HRM_00001 CAG HAG SING 20 M_HRM_00001 CAN CAF DOUB 21 M_HRM_00001 CAF CAD SING 22 M_HRM_00001 CAF HAF SING 23 M_HRM_00001 CAD CAK DOUB 24 M_HRM_00001 CAD HAD SING 25 M_HRM_00001 CAK OAJ SING 26 M_HRM_00001 OAJ CAA SING 27 M_HRM_00001 CAA HAA1 SING 28 M_HRM_00001 CAA HAA2 SING 29 M_HRM_00001 CAA HAA3 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HRM_00001 SMILES 'Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC' M_HRM_00001 SMILES_CANONICAL 'Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC' M_HRM_00001 InChI ;InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 ; M_HRM_00001 InChIKey BXNJHAXVSOCGBA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HRM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HSY_00001 # _pdbx_chem_comp_model.id M_HSY_00001 _pdbx_chem_comp_model.comp_id HSY # _pdbx_chem_comp_model_reference.model_id M_HSY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XYLOSE03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HSY_00001 experiment_temperature 123.0 M_HSY_00001 publication_doi 10.1107/S0567740880003299 M_HSY_00001 r_factor 3.2 M_HSY_00001 all_atoms_have_sites Y M_HSY_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HSY_00001 C5 C 0 5.239 6.116 2.488 1 M_HSY_00001 C4 C 0 5.905 5.008 1.676 2 M_HSY_00001 C3 C 0 5.052 3.745 1.643 3 M_HSY_00001 C2 C 0 3.667 4.114 1.129 4 M_HSY_00001 C1 C 0 3.083 5.253 1.963 5 M_HSY_00001 O4 O 0 7.223 4.777 2.136 6 M_HSY_00001 O3 O 0 5.698 2.822 0.781 7 M_HSY_00001 O2 O 0 2.826 2.974 1.214 8 M_HSY_00001 O5 O 0 3.953 6.394 1.937 9 M_HSY_00001 O51 O 0 5.159 5.747 3.827 10 M_HSY_00001 H5 H 0 5.807 7.051 2.363 11 M_HSY_00001 H4 H 0 5.991 5.373 0.644 12 M_HSY_00001 H3 H 0 4.965 3.319 2.657 13 M_HSY_00001 H2 H 0 3.763 4.431 0.078 14 M_HSY_00001 H1 H 0 2.126 5.581 1.550 15 M_HSY_00001 H1A H 0 2.929 4.915 2.999 16 M_HSY_00001 HO4 H 0 7.207 4.272 2.969 17 M_HSY_00001 HO3 H 0 5.437 1.910 0.938 18 M_HSY_00001 HO2 H 0 2.139 3.054 0.527 19 M_HSY_00001 H10 H 0 5.464 6.504 4.354 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HSY_00001 C5 C4 SING 1 M_HSY_00001 C5 O5 SING 2 M_HSY_00001 C5 O51 SING 3 M_HSY_00001 C5 H5 SING 4 M_HSY_00001 C4 C3 SING 5 M_HSY_00001 C4 O4 SING 6 M_HSY_00001 C4 H4 SING 7 M_HSY_00001 C3 C2 SING 8 M_HSY_00001 C3 O3 SING 9 M_HSY_00001 C3 H3 SING 10 M_HSY_00001 C2 C1 SING 11 M_HSY_00001 C2 O2 SING 12 M_HSY_00001 C2 H2 SING 13 M_HSY_00001 C1 O5 SING 14 M_HSY_00001 C1 H1 SING 15 M_HSY_00001 C1 H1A SING 16 M_HSY_00001 O4 HO4 SING 17 M_HSY_00001 O3 HO3 SING 18 M_HSY_00001 O2 HO2 SING 19 M_HSY_00001 O51 H10 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HSY_00001 SMILES 'C1C(C(C(C(O1)O)O)O)O' M_HSY_00001 SMILES_CANONICAL 'C1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O' M_HSY_00001 InChI 'InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m0/s1' M_HSY_00001 InChIKey SRBFZHDQGSBBOR-SKNVOMKLSA-N # _pdbx_chem_comp_model_audit.model_id M_HSY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HT3_00001 # _pdbx_chem_comp_model.id M_HT3_00001 _pdbx_chem_comp_model.comp_id HT3 # _pdbx_chem_comp_model_reference.model_id M_HT3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEDZIK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HT3_00001 experiment_temperature 295.0 M_HT3_00001 publication_doi None M_HT3_00001 r_factor 6.2 M_HT3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HT3_00001 C1 C 0 10.635 -1.242 3.940 1 M_HT3_00001 O1 O 0 9.709 -0.943 2.904 2 M_HT3_00001 C2 C 0 12.068 -1.271 3.433 3 M_HT3_00001 O2 O 0 12.436 0.016 2.947 4 M_HT3_00001 C3 C 0 13.059 -1.734 4.522 5 M_HT3_00001 O3 O 0 12.659 -3.010 5.023 6 M_HT3_00001 C4 C 0 14.481 -1.870 3.966 7 M_HT3_00001 C5 C 0 15.486 -2.263 5.040 8 M_HT3_00001 C6 C 0 16.873 -2.553 4.458 9 M_HT3_00001 C7 C 0 17.868 -3.044 5.409 10 M_HT3_00001 H1 H 0 10.559 -0.509 4.723 11 M_HT3_00001 H1A H 0 10.496 -2.205 4.366 12 M_HT3_00001 HO1 H 0 9.607 -1.845 2.397 13 M_HT3_00001 H2 H 0 12.068 -2.010 2.607 14 M_HT3_00001 HO2 H 0 12.612 0.628 3.720 15 M_HT3_00001 H3 H 0 13.154 -0.981 5.275 16 M_HT3_00001 HO3 H 0 12.121 -2.888 5.894 17 M_HT3_00001 H4 H 0 14.458 -2.685 3.217 18 M_HT3_00001 H4A H 0 14.752 -0.965 3.466 19 M_HT3_00001 H5 H 0 15.644 -1.363 5.669 20 M_HT3_00001 H5A H 0 15.149 -3.055 5.621 21 M_HT3_00001 H6 H 0 16.708 -3.400 3.747 22 M_HT3_00001 H6A H 0 17.257 -1.736 3.947 23 M_HT3_00001 H7 H 0 18.069 -2.303 6.195 24 M_HT3_00001 H7A H 0 18.762 -3.333 4.944 25 M_HT3_00001 H7B H 0 17.440 -3.931 5.947 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HT3_00001 C1 O1 SING 1 M_HT3_00001 C1 C2 SING 2 M_HT3_00001 C2 O2 SING 3 M_HT3_00001 C2 C3 SING 4 M_HT3_00001 C3 O3 SING 5 M_HT3_00001 C3 C4 SING 6 M_HT3_00001 C4 C5 SING 7 M_HT3_00001 C5 C6 SING 8 M_HT3_00001 C6 C7 SING 9 M_HT3_00001 C1 H1 SING 10 M_HT3_00001 C1 H1A SING 11 M_HT3_00001 O1 HO1 SING 12 M_HT3_00001 C2 H2 SING 13 M_HT3_00001 O2 HO2 SING 14 M_HT3_00001 C3 H3 SING 15 M_HT3_00001 O3 HO3 SING 16 M_HT3_00001 C4 H4 SING 17 M_HT3_00001 C4 H4A SING 18 M_HT3_00001 C5 H5 SING 19 M_HT3_00001 C5 H5A SING 20 M_HT3_00001 C6 H6 SING 21 M_HT3_00001 C6 H6A SING 22 M_HT3_00001 C7 H7 SING 23 M_HT3_00001 C7 H7A SING 24 M_HT3_00001 C7 H7B SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HT3_00001 SMILES 'CCCCC(C(CO)O)O' M_HT3_00001 SMILES_CANONICAL 'CCCC[C@@H]([C@@H](CO)O)O' M_HT3_00001 InChI 'InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7+/m0/s1' M_HT3_00001 InChIKey HXYCHJFUBNTKQR-NKWVEPMBSA-N # _pdbx_chem_comp_model_audit.model_id M_HT3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HTH_00001 # _pdbx_chem_comp_model.id M_HTH_00001 _pdbx_chem_comp_model.comp_id HTH # _pdbx_chem_comp_model_reference.model_id M_HTH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEDZIK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HTH_00001 experiment_temperature 295.0 M_HTH_00001 publication_doi None M_HTH_00001 r_factor 6.2 M_HTH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HTH_00001 C1 C 0 -10.635 -1.242 3.940 1 M_HTH_00001 O1 O 0 -9.709 -0.943 2.904 2 M_HTH_00001 C2 C 0 -12.068 -1.271 3.433 3 M_HTH_00001 O2 O 0 -12.436 0.016 2.947 4 M_HTH_00001 C3 C 0 -13.059 -1.734 4.522 5 M_HTH_00001 O3 O 0 -12.659 -3.010 5.023 6 M_HTH_00001 C4 C 0 -14.481 -1.870 3.966 7 M_HTH_00001 C5 C 0 -15.486 -2.263 5.040 8 M_HTH_00001 C6 C 0 -16.873 -2.553 4.458 9 M_HTH_00001 C7 C 0 -17.868 -3.044 5.409 10 M_HTH_00001 H1 H 0 -10.559 -0.509 4.723 11 M_HTH_00001 H1A H 0 -10.496 -2.205 4.366 12 M_HTH_00001 HO1 H 0 -9.607 -1.845 2.397 13 M_HTH_00001 H2 H 0 -12.068 -2.010 2.607 14 M_HTH_00001 HO2 H 0 -12.612 0.628 3.720 15 M_HTH_00001 H3 H 0 -13.154 -0.981 5.275 16 M_HTH_00001 HO3 H 0 -12.121 -2.888 5.894 17 M_HTH_00001 H4 H 0 -14.458 -2.685 3.217 18 M_HTH_00001 H4A H 0 -14.752 -0.965 3.466 19 M_HTH_00001 H5 H 0 -15.644 -1.363 5.669 20 M_HTH_00001 H5A H 0 -15.149 -3.055 5.621 21 M_HTH_00001 H6 H 0 -16.708 -3.400 3.747 22 M_HTH_00001 H6A H 0 -17.257 -1.736 3.947 23 M_HTH_00001 H7 H 0 -18.069 -2.303 6.195 24 M_HTH_00001 H7A H 0 -18.762 -3.333 4.944 25 M_HTH_00001 H7B H 0 -17.440 -3.931 5.947 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HTH_00001 C1 O1 SING 1 M_HTH_00001 C1 C2 SING 2 M_HTH_00001 C2 O2 SING 3 M_HTH_00001 C2 C3 SING 4 M_HTH_00001 C3 O3 SING 5 M_HTH_00001 C3 C4 SING 6 M_HTH_00001 C4 C5 SING 7 M_HTH_00001 C5 C6 SING 8 M_HTH_00001 C6 C7 SING 9 M_HTH_00001 C1 H1 SING 10 M_HTH_00001 C1 H1A SING 11 M_HTH_00001 O1 HO1 SING 12 M_HTH_00001 C2 H2 SING 13 M_HTH_00001 O2 HO2 SING 14 M_HTH_00001 C3 H3 SING 15 M_HTH_00001 O3 HO3 SING 16 M_HTH_00001 C4 H4 SING 17 M_HTH_00001 C4 H4A SING 18 M_HTH_00001 C5 H5 SING 19 M_HTH_00001 C5 H5A SING 20 M_HTH_00001 C6 H6 SING 21 M_HTH_00001 C6 H6A SING 22 M_HTH_00001 C7 H7 SING 23 M_HTH_00001 C7 H7A SING 24 M_HTH_00001 C7 H7B SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HTH_00001 SMILES 'CCCCC(C(CO)O)O' M_HTH_00001 SMILES_CANONICAL 'CCCC[C@H]([C@H](CO)O)O' M_HTH_00001 InChI 'InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7+/m1/s1' M_HTH_00001 InChIKey HXYCHJFUBNTKQR-RQJHMYQMSA-N # _pdbx_chem_comp_model_audit.model_id M_HTH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HUP_00001 # _pdbx_chem_comp_model.id M_HUP_00001 _pdbx_chem_comp_model.comp_id HUP # _pdbx_chem_comp_model_reference.model_id M_HUP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KITMOR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HUP_00001 experiment_temperature 296.0 M_HUP_00001 publication_doi 10.1039/C3CE41965G M_HUP_00001 r_factor 5.75 M_HUP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HUP_00001 C1 C 0 13.633 26.240 2.526 1 M_HUP_00001 O1 O 0 13.786 27.489 2.523 2 M_HUP_00001 N1 N 0 13.496 25.588 1.330 3 M_HUP_00001 C2 C 0 13.565 25.419 3.686 4 M_HUP_00001 C3 C 0 13.381 24.079 3.563 5 M_HUP_00001 C4 C 0 13.251 23.454 2.303 6 M_HUP_00001 C5 C 0 13.290 24.235 1.187 7 M_HUP_00001 C6 C 0 13.091 23.748 -0.199 8 M_HUP_00001 C7 C 0 12.446 22.330 -0.173 9 M_HUP_00001 C8 C 0 11.008 22.423 0.286 10 M_HUP_00001 C9 C 0 14.193 19.908 -0.941 11 M_HUP_00001 C10 C 0 13.991 20.442 0.436 12 M_HUP_00001 C11 C 0 13.236 21.484 0.781 13 M_HUP_00001 C12 C 0 13.018 21.936 2.208 14 M_HUP_00001 N2 N 0 13.849 21.303 3.236 15 M_HUP_00001 C13 C 0 11.547 21.642 2.552 16 M_HUP_00001 C14 C 0 10.594 22.108 1.493 17 M_HUP_00001 C15 C 0 9.149 22.221 1.904 18 M_HUP_00001 HN1 H 0 13.542 26.060 0.613 19 M_HUP_00001 H2 H 0 13.647 25.801 4.530 20 M_HUP_00001 H3 H 0 13.339 23.556 4.332 21 M_HUP_00001 H61 H 0 13.944 23.712 -0.659 22 M_HUP_00001 H62 H 0 12.514 24.362 -0.681 23 M_HUP_00001 H7 H 0 12.481 21.936 -1.070 24 M_HUP_00001 H8 H 0 10.375 22.724 -0.326 25 M_HUP_00001 H91 H 0 13.603 19.167 -1.087 26 M_HUP_00001 H92 H 0 15.102 19.618 -1.042 27 M_HUP_00001 H93 H 0 14.004 20.599 -1.583 28 M_HUP_00001 H10 H 0 14.438 20.002 1.124 29 M_HUP_00001 HN21 H 0 14.693 21.399 2.999 30 M_HUP_00001 HN22 H 0 13.774 20.381 3.162 31 M_HUP_00001 H131 H 0 11.327 22.076 3.390 32 M_HUP_00001 H132 H 0 11.438 20.686 2.677 33 M_HUP_00001 H151 H 0 8.623 22.500 1.150 34 M_HUP_00001 H152 H 0 8.837 21.369 2.214 35 M_HUP_00001 H153 H 0 9.066 22.867 2.608 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HUP_00001 C1 O1 DOUB 1 M_HUP_00001 C1 N1 SING 2 M_HUP_00001 C1 C2 SING 3 M_HUP_00001 N1 C5 SING 4 M_HUP_00001 N1 HN1 SING 5 M_HUP_00001 C2 C3 DOUB 6 M_HUP_00001 C2 H2 SING 7 M_HUP_00001 C3 C4 SING 8 M_HUP_00001 C3 H3 SING 9 M_HUP_00001 C4 C5 DOUB 10 M_HUP_00001 C4 C12 SING 11 M_HUP_00001 C5 C6 SING 12 M_HUP_00001 C6 C7 SING 13 M_HUP_00001 C6 H61 SING 14 M_HUP_00001 C6 H62 SING 15 M_HUP_00001 C7 C8 SING 16 M_HUP_00001 C7 C11 SING 17 M_HUP_00001 C7 H7 SING 18 M_HUP_00001 C8 C14 DOUB 19 M_HUP_00001 C8 H8 SING 20 M_HUP_00001 C9 C10 SING 21 M_HUP_00001 C9 H91 SING 22 M_HUP_00001 C9 H92 SING 23 M_HUP_00001 C9 H93 SING 24 M_HUP_00001 C10 C11 DOUB 25 M_HUP_00001 C10 H10 SING 26 M_HUP_00001 C11 C12 SING 27 M_HUP_00001 C12 N2 SING 28 M_HUP_00001 C12 C13 SING 29 M_HUP_00001 N2 HN21 SING 30 M_HUP_00001 N2 HN22 SING 31 M_HUP_00001 C13 C14 SING 32 M_HUP_00001 C13 H131 SING 33 M_HUP_00001 C13 H132 SING 34 M_HUP_00001 C14 C15 SING 35 M_HUP_00001 C15 H151 SING 36 M_HUP_00001 C15 H152 SING 37 M_HUP_00001 C15 H153 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HUP_00001 SMILES 'CC=C1C2Cc3c(ccc(=O)[nH]3)C1(CC(=C2)C)N' M_HUP_00001 SMILES_CANONICAL 'C/C=C/1\[C@@H]2Cc3c(ccc(=O)[nH]3)[C@]1(CC(=C2)C)N' M_HUP_00001 InChI ;InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1 ; M_HUP_00001 InChIKey ZRJBHWIHUMBLCN-YQEJDHNASA-N # _pdbx_chem_comp_model_audit.model_id M_HUP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HX0_00001 # _pdbx_chem_comp_model.id M_HX0_00001 _pdbx_chem_comp_model.comp_id HX0 # _pdbx_chem_comp_model_reference.model_id M_HX0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ABIJIG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HX0_00001 experiment_temperature 296.0 M_HX0_00001 publication_doi 10.1039/c1cc13721b M_HX0_00001 r_factor 3.23 M_HX0_00001 all_atoms_have_sites Y M_HX0_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HX0_00001 CAH C 0 -7.658 12.124 4.467 1 M_HX0_00001 CAG C 0 -6.597 12.105 3.379 2 M_HX0_00001 CAF C 0 -5.650 11.088 3.567 3 M_HX0_00001 CAE C 0 -4.651 10.899 2.491 4 M_HX0_00001 CAD C 0 -3.764 9.706 2.738 5 M_HX0_00001 CAC C 0 -2.802 9.443 1.651 6 M_HX0_00001 CAB C 0 -1.976 8.144 1.795 7 M_HX0_00001 CAA C 0 -1.051 8.271 2.984 8 M_HX0_00001 NAQ N 1 -0.160 7.063 3.258 9 M_HX0_00001 CAP C 0 -1.051 5.857 3.534 10 M_HX0_00001 CAO C 0 -1.976 5.984 4.723 11 M_HX0_00001 CAN C 0 -2.802 4.685 4.868 12 M_HX0_00001 CAM C 0 -3.764 4.422 3.781 13 M_HX0_00001 CAL C 0 -4.651 3.229 4.027 14 M_HX0_00001 CAK C 0 -5.650 3.040 2.952 15 M_HX0_00001 CAJ C 0 -6.597 2.023 3.139 16 M_HX0_00001 CAI C 0 -7.658 2.004 2.052 17 M_HX0_00001 CAZ C 0 0.680 6.694 2.052 18 M_HX0_00001 CBA C 0 1.581 7.800 1.579 19 M_HX0_00001 CBB C 0 2.163 7.478 0.218 20 M_HX0_00001 CBC C 0 3.010 8.529 -0.420 21 M_HX0_00001 CBD C 0 2.396 9.822 -0.588 22 M_HX0_00001 CBE C 0 3.099 10.807 -1.272 23 M_HX0_00001 CBF C 0 2.138 12.130 -1.124 24 M_HX0_00001 CBG C 0 3.092 12.973 -1.691 25 M_HX0_00001 CAR C 0 0.680 7.434 4.467 26 M_HX0_00001 CAS C 0 1.581 6.328 4.940 27 M_HX0_00001 CAT C 0 2.163 6.650 6.301 28 M_HX0_00001 CAU C 0 3.010 5.599 6.938 29 M_HX0_00001 CAV C 0 2.396 4.306 7.107 30 M_HX0_00001 CAW C 0 3.099 3.321 7.791 31 M_HX0_00001 CAX C 0 2.138 1.998 7.642 32 M_HX0_00001 CAY C 0 3.092 1.155 8.210 33 M_HX0_00001 HAH1 H 0 -7.241 12.275 5.319 34 M_HX0_00001 HAH2 H 0 -8.287 12.828 4.291 35 M_HX0_00001 HAH3 H 0 -8.118 11.281 4.482 36 M_HX0_00001 HAG1 H 0 -6.142 12.961 3.364 37 M_HX0_00001 HAG2 H 0 -7.028 11.982 2.519 38 M_HX0_00001 HAF1 H 0 -5.174 11.268 4.392 39 M_HX0_00001 HAF2 H 0 -6.126 10.251 3.684 40 M_HX0_00001 HAE1 H 0 -5.112 10.783 1.647 41 M_HX0_00001 HAE2 H 0 -4.101 11.694 2.425 42 M_HX0_00001 HAD1 H 0 -4.322 8.922 2.855 43 M_HX0_00001 HAD2 H 0 -3.272 9.846 3.563 44 M_HX0_00001 HAC1 H 0 -2.187 10.191 1.600 45 M_HX0_00001 HAC2 H 0 -3.288 9.407 0.813 46 M_HX0_00001 HAB1 H 0 -2.572 7.388 1.916 47 M_HX0_00001 HAB2 H 0 -1.460 7.992 0.989 48 M_HX0_00001 HAA H 0 -0.484 9.045 2.851 49 M_HX0_00001 HAP H 0 -0.484 5.083 3.667 50 M_HX0_00001 HAZ H 0 1.224 5.923 2.279 51 M_HX0_00001 HAR H 0 0.089 7.691 5.190 52 M_HX0_00001 HAO1 H 0 -2.572 6.741 4.602 53 M_HX0_00001 HAO2 H 0 -1.460 6.137 5.529 54 M_HX0_00001 HAN1 H 0 -2.187 3.937 4.919 55 M_HX0_00001 HAN2 H 0 -3.288 4.721 5.705 56 M_HX0_00001 HAM1 H 0 -4.322 5.206 3.664 57 M_HX0_00001 HAM2 H 0 -3.272 4.282 2.956 58 M_HX0_00001 HAL1 H 0 -4.101 2.434 4.094 59 M_HX0_00001 HAL2 H 0 -5.112 3.346 4.872 60 M_HX0_00001 HAK1 H 0 -5.174 2.860 2.126 61 M_HX0_00001 HAK2 H 0 -6.126 3.878 2.834 62 M_HX0_00001 HAJ1 H 0 -7.028 2.146 4.000 63 M_HX0_00001 HAJ2 H 0 -6.142 1.167 3.155 64 M_HX0_00001 HAI1 H 0 -7.241 1.854 1.199 65 M_HX0_00001 HAI2 H 0 -8.287 1.301 2.228 66 M_HX0_00001 HAI3 H 0 -8.118 2.848 2.036 67 M_HX0_00001 HBA1 H 0 1.076 8.629 1.528 68 M_HX0_00001 HBA2 H 0 2.299 7.930 2.216 69 M_HX0_00001 HBB1 H 0 1.431 7.275 -0.385 70 M_HX0_00001 HBB2 H 0 2.699 6.673 0.304 71 M_HX0_00001 HBC1 H 0 3.813 8.639 0.112 72 M_HX0_00001 HBC2 H 0 3.284 8.207 -1.296 73 M_HX0_00001 HBD1 H 0 2.191 10.167 0.296 74 M_HX0_00001 HBD2 H 0 1.549 9.691 -1.046 75 M_HX0_00001 HBE1 H 0 3.219 10.566 -2.207 76 M_HX0_00001 HBE2 H 0 3.968 10.960 -0.873 77 M_HX0_00001 HBF1 H 0 1.933 12.348 -0.205 78 M_HX0_00001 HBF2 H 0 1.325 12.071 -1.648 79 M_HX0_00001 HBG1 H 0 3.959 12.577 -1.605 80 M_HX0_00001 HBG2 H 0 3.078 13.819 -1.233 81 M_HX0_00001 HBG3 H 0 2.889 13.109 -2.618 82 M_HX0_00001 HAS1 H 0 2.299 6.199 4.302 83 M_HX0_00001 HAS2 H 0 1.076 5.499 4.991 84 M_HX0_00001 HAT1 H 0 2.699 7.456 6.215 85 M_HX0_00001 HAT2 H 0 1.431 6.854 6.903 86 M_HX0_00001 HAU1 H 0 3.284 5.921 7.815 87 M_HX0_00001 HAU2 H 0 3.813 5.489 6.406 88 M_HX0_00001 HAV1 H 0 1.549 4.438 7.564 89 M_HX0_00001 HAV2 H 0 2.191 3.961 6.223 90 M_HX0_00001 HAW1 H 0 3.968 3.168 7.392 91 M_HX0_00001 HAW2 H 0 3.219 3.562 8.726 92 M_HX0_00001 HAX1 H 0 1.325 2.058 8.167 93 M_HX0_00001 HAX2 H 0 1.933 1.780 6.723 94 M_HX0_00001 HAB H 0 -1.591 8.439 3.774 95 M_HX0_00001 HAQ H 0 -1.591 5.689 2.744 96 M_HX0_00001 HBA H 0 0.089 6.438 1.329 97 M_HX0_00001 HAO H 0 1.224 8.206 4.240 98 M_HX0_00001 HAY1 H 0 2.889 1.019 9.137 99 M_HX0_00001 HAY2 H 0 3.078 0.309 7.752 100 M_HX0_00001 HAY3 H 0 3.959 1.551 8.124 101 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HX0_00001 CAH CAG SING 1 M_HX0_00001 CAG CAF SING 2 M_HX0_00001 CAF CAE SING 3 M_HX0_00001 CAE CAD SING 4 M_HX0_00001 CAD CAC SING 5 M_HX0_00001 CAC CAB SING 6 M_HX0_00001 CAB CAA SING 7 M_HX0_00001 CAA NAQ SING 8 M_HX0_00001 CAA HAB SING 9 M_HX0_00001 NAQ CAP SING 10 M_HX0_00001 NAQ CAZ SING 11 M_HX0_00001 NAQ CAR SING 12 M_HX0_00001 CAP CAO SING 13 M_HX0_00001 CAP HAQ SING 14 M_HX0_00001 CAO CAN SING 15 M_HX0_00001 CAN CAM SING 16 M_HX0_00001 CAM CAL SING 17 M_HX0_00001 CAL CAK SING 18 M_HX0_00001 CAK CAJ SING 19 M_HX0_00001 CAJ CAI SING 20 M_HX0_00001 CAZ CBA SING 21 M_HX0_00001 CAX CAY SING 22 M_HX0_00001 CAZ HBA SING 23 M_HX0_00001 CBA CBB SING 24 M_HX0_00001 CBB CBC SING 25 M_HX0_00001 CBC CBD SING 26 M_HX0_00001 CBD CBE SING 27 M_HX0_00001 CBE CBF SING 28 M_HX0_00001 CBF CBG SING 29 M_HX0_00001 CAR CAS SING 30 M_HX0_00001 CAS CAT SING 31 M_HX0_00001 CAT CAU SING 32 M_HX0_00001 CAU CAV SING 33 M_HX0_00001 CAV CAW SING 34 M_HX0_00001 CAW CAX SING 35 M_HX0_00001 CAR HAO SING 36 M_HX0_00001 CAH HAH1 SING 37 M_HX0_00001 CAH HAH2 SING 38 M_HX0_00001 CAH HAH3 SING 39 M_HX0_00001 CAG HAG1 SING 40 M_HX0_00001 CAG HAG2 SING 41 M_HX0_00001 CAF HAF1 SING 42 M_HX0_00001 CAF HAF2 SING 43 M_HX0_00001 CAE HAE1 SING 44 M_HX0_00001 CAE HAE2 SING 45 M_HX0_00001 CAD HAD1 SING 46 M_HX0_00001 CAD HAD2 SING 47 M_HX0_00001 CAC HAC1 SING 48 M_HX0_00001 CAC HAC2 SING 49 M_HX0_00001 CAB HAB1 SING 50 M_HX0_00001 CAB HAB2 SING 51 M_HX0_00001 CAA HAA SING 52 M_HX0_00001 CAP HAP SING 53 M_HX0_00001 CAZ HAZ SING 54 M_HX0_00001 CAR HAR SING 55 M_HX0_00001 CAO HAO1 SING 56 M_HX0_00001 CAO HAO2 SING 57 M_HX0_00001 CAN HAN1 SING 58 M_HX0_00001 CAN HAN2 SING 59 M_HX0_00001 CAM HAM1 SING 60 M_HX0_00001 CAM HAM2 SING 61 M_HX0_00001 CAL HAL1 SING 62 M_HX0_00001 CAL HAL2 SING 63 M_HX0_00001 CAK HAK1 SING 64 M_HX0_00001 CAK HAK2 SING 65 M_HX0_00001 CAJ HAJ1 SING 66 M_HX0_00001 CAJ HAJ2 SING 67 M_HX0_00001 CAI HAI1 SING 68 M_HX0_00001 CAI HAI2 SING 69 M_HX0_00001 CAI HAI3 SING 70 M_HX0_00001 CBA HBA1 SING 71 M_HX0_00001 CBA HBA2 SING 72 M_HX0_00001 CBB HBB1 SING 73 M_HX0_00001 CBB HBB2 SING 74 M_HX0_00001 CBC HBC1 SING 75 M_HX0_00001 CBC HBC2 SING 76 M_HX0_00001 CBD HBD1 SING 77 M_HX0_00001 CBD HBD2 SING 78 M_HX0_00001 CBE HBE1 SING 79 M_HX0_00001 CBE HBE2 SING 80 M_HX0_00001 CBF HBF1 SING 81 M_HX0_00001 CBF HBF2 SING 82 M_HX0_00001 CBG HBG1 SING 83 M_HX0_00001 CBG HBG2 SING 84 M_HX0_00001 CBG HBG3 SING 85 M_HX0_00001 CAS HAS1 SING 86 M_HX0_00001 CAS HAS2 SING 87 M_HX0_00001 CAT HAT1 SING 88 M_HX0_00001 CAT HAT2 SING 89 M_HX0_00001 CAU HAU1 SING 90 M_HX0_00001 CAU HAU2 SING 91 M_HX0_00001 CAV HAV1 SING 92 M_HX0_00001 CAV HAV2 SING 93 M_HX0_00001 CAW HAW1 SING 94 M_HX0_00001 CAW HAW2 SING 95 M_HX0_00001 CAX HAX1 SING 96 M_HX0_00001 CAX HAX2 SING 97 M_HX0_00001 CAY HAY1 SING 98 M_HX0_00001 CAY HAY2 SING 99 M_HX0_00001 CAY HAY3 SING 100 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HX0_00001 SMILES 'CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC' M_HX0_00001 SMILES_CANONICAL 'CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC' M_HX0_00001 InChI ;InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 ; M_HX0_00001 InChIKey CHYBTAZWINMGHA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HX0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HXT_00001 # _pdbx_chem_comp_model.id M_HXT_00001 _pdbx_chem_comp_model.comp_id HXT # _pdbx_chem_comp_model_reference.model_id M_HXT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FETXAE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HXT_00001 experiment_temperature 293.0 M_HXT_00001 publication_doi 10.1107/S1600536805000760 M_HXT_00001 r_factor 3.6 M_HXT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HXT_00001 CAF C 0 0.461 1.895 2.227 1 M_HXT_00001 CAD C 0 1.362 2.174 1.228 2 M_HXT_00001 CAC C 0 2.119 3.316 1.278 3 M_HXT_00001 CAE C 0 1.984 4.177 2.335 4 M_HXT_00001 CAG C 0 1.078 3.905 3.345 5 M_HXT_00001 CAJ C 0 0.311 2.749 3.301 6 M_HXT_00001 CAI C 0 -0.664 2.396 4.366 7 M_HXT_00001 OAA O 0 -1.247 1.333 4.368 8 M_HXT_00001 CAH C 0 -0.901 3.396 5.464 9 M_HXT_00001 OAB O 0 -1.847 2.905 6.378 10 M_HXT_00001 H1 H 0 -0.054 1.122 2.179 11 M_HXT_00001 H2 H 0 1.459 1.586 0.515 12 M_HXT_00001 H3 H 0 2.724 3.506 0.596 13 M_HXT_00001 H4 H 0 2.503 4.947 2.375 14 M_HXT_00001 H5 H 0 0.984 4.498 4.055 15 M_HXT_00001 H6 H 0 -1.220 4.229 5.082 16 M_HXT_00001 H7 H 0 -0.067 3.576 5.925 17 M_HXT_00001 H8 H 0 -2.184 3.640 6.776 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HXT_00001 OAA CAI DOUB 1 M_HXT_00001 CAI CAJ SING 2 M_HXT_00001 CAI CAH SING 3 M_HXT_00001 CAG CAJ DOUB 4 M_HXT_00001 CAG CAE SING 5 M_HXT_00001 OAB CAH SING 6 M_HXT_00001 CAJ CAF SING 7 M_HXT_00001 CAE CAC DOUB 8 M_HXT_00001 CAF CAD DOUB 9 M_HXT_00001 CAC CAD SING 10 M_HXT_00001 CAF H1 SING 11 M_HXT_00001 CAD H2 SING 12 M_HXT_00001 CAC H3 SING 13 M_HXT_00001 CAE H4 SING 14 M_HXT_00001 CAG H5 SING 15 M_HXT_00001 CAH H6 SING 16 M_HXT_00001 CAH H7 SING 17 M_HXT_00001 OAB H8 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HXT_00001 SMILES 'c1ccc(cc1)C(=O)CO' M_HXT_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)CO' M_HXT_00001 InChI 'InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2' M_HXT_00001 InChIKey ZWVHTXAYIKBMEE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HXT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HYN_00001 # _pdbx_chem_comp_model.id M_HYN_00001 _pdbx_chem_comp_model.comp_id HYN # _pdbx_chem_comp_model_reference.model_id M_HYN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QUXVIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HYN_00001 experiment_temperature 100.0 M_HYN_00001 publication_doi 10.1107/S160053681002310X M_HYN_00001 r_factor 4.28 M_HYN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HYN_00001 O O 0 15.685 10.554 13.594 1 M_HYN_00001 C C 0 15.371 11.641 13.133 2 M_HYN_00001 C1 C 0 15.340 12.058 11.680 3 M_HYN_00001 N N 0 14.945 13.387 11.698 4 M_HYN_00001 N1 N 0 15.026 12.735 13.814 5 M_HYN_00001 C2 C 0 14.782 13.851 12.974 6 M_HYN_00001 O1 O 0 14.479 14.954 13.348 7 M_HYN_00001 H1 H 0 14.692 11.505 11.173 8 M_HYN_00001 H1A H 0 16.234 11.960 11.268 9 M_HYN_00001 HN H 0 14.817 13.875 10.977 10 M_HYN_00001 HN1 H 0 14.955 12.761 14.690 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HYN_00001 O C DOUB 1 M_HYN_00001 C C1 SING 2 M_HYN_00001 C N1 SING 3 M_HYN_00001 C1 N SING 4 M_HYN_00001 N C2 SING 5 M_HYN_00001 N1 C2 SING 6 M_HYN_00001 C2 O1 DOUB 7 M_HYN_00001 C1 H1 SING 8 M_HYN_00001 C1 H1A SING 9 M_HYN_00001 N HN SING 10 M_HYN_00001 N1 HN1 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HYN_00001 SMILES 'C1C(=O)NC(=O)N1' M_HYN_00001 SMILES_CANONICAL 'C1C(=O)NC(=O)N1' M_HYN_00001 InChI 'InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)' M_HYN_00001 InChIKey WJRBRSLFGCUECM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HYN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_HZN_00001 # _pdbx_chem_comp_model.id M_HZN_00001 _pdbx_chem_comp_model.comp_id HZN # _pdbx_chem_comp_model_reference.model_id M_HZN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AQESOE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_HZN_00001 experiment_temperature 200.0 M_HZN_00001 publication_doi 10.1002/zaac.200300151 M_HZN_00001 r_factor 3.41 M_HZN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_HZN_00001 N2 N 0 -0.763 7.127 4.142 1 M_HZN_00001 N1 N 0 0.433 6.368 4.421 2 M_HZN_00001 H1 H 0 -1.254 6.643 3.636 3 M_HZN_00001 H2 H 0 -1.211 7.271 4.931 4 M_HZN_00001 H3 H 0 0.261 5.749 5.032 5 M_HZN_00001 H4 H 0 0.999 6.955 4.811 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_HZN_00001 N1 N2 SING 1 M_HZN_00001 N2 H1 SING 2 M_HZN_00001 N2 H2 SING 3 M_HZN_00001 N1 H3 SING 4 M_HZN_00001 N1 H4 SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_HZN_00001 SMILES NN M_HZN_00001 SMILES_CANONICAL NN M_HZN_00001 InChI InChI=1S/H4N2/c1-2/h1-2H2 M_HZN_00001 InChIKey OAKJQQAXSVQMHS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_HZN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_I1E_00001 # _pdbx_chem_comp_model.id M_I1E_00001 _pdbx_chem_comp_model.comp_id I1E # _pdbx_chem_comp_model_reference.model_id M_I1E_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code POZPUP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_I1E_00001 experiment_temperature 295.0 M_I1E_00001 publication_doi 10.1021/ja9807441 M_I1E_00001 r_factor 3.83 M_I1E_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_I1E_00001 C1 C 0 5.304 3.391 9.511 1 M_I1E_00001 C2 C 0 6.649 3.508 9.216 2 M_I1E_00001 C3 C 0 7.550 3.053 10.073 3 M_I1E_00001 C4 C 0 7.190 2.470 11.249 4 M_I1E_00001 C5 C 0 5.835 2.337 11.560 5 M_I1E_00001 C6 C 0 4.873 2.783 10.677 6 M_I1E_00001 C7 C 0 3.447 2.609 11.013 7 M_I1E_00001 O7 O 0 3.109 2.341 12.134 8 M_I1E_00001 C8 C 0 2.442 2.670 9.920 9 M_I1E_00001 C9 C 0 1.039 2.399 10.301 10 M_I1E_00001 H1 H 0 4.634 3.696 8.893 11 M_I1E_00001 H2 H 0 6.922 3.942 8.404 12 M_I1E_00001 H3 H 0 8.482 3.128 9.852 13 M_I1E_00001 H4 H 0 7.873 2.155 11.844 14 M_I1E_00001 H5 H 0 5.567 1.933 12.389 15 M_I1E_00001 H8 H 0 2.477 3.520 9.475 16 M_I1E_00001 H7 H 0 2.664 1.990 9.280 17 M_I1E_00001 H9 H 0 0.811 3.086 10.932 18 M_I1E_00001 H9A H 0 0.999 1.543 10.734 19 M_I1E_00001 H10 H 0 0.417 2.417 9.570 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_I1E_00001 C1 C2 SING 1 M_I1E_00001 C3 C2 DOUB 2 M_I1E_00001 C4 C3 SING 3 M_I1E_00001 C5 C4 DOUB 4 M_I1E_00001 C5 C6 SING 5 M_I1E_00001 C6 C1 DOUB 6 M_I1E_00001 C7 C6 SING 7 M_I1E_00001 C7 O7 DOUB 8 M_I1E_00001 C8 C7 SING 9 M_I1E_00001 C9 C8 SING 10 M_I1E_00001 C1 H1 SING 11 M_I1E_00001 C2 H2 SING 12 M_I1E_00001 C3 H3 SING 13 M_I1E_00001 C4 H4 SING 14 M_I1E_00001 C5 H5 SING 15 M_I1E_00001 C8 H8 SING 16 M_I1E_00001 C8 H7 SING 17 M_I1E_00001 C9 H9 SING 18 M_I1E_00001 C9 H9A SING 19 M_I1E_00001 C9 H10 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_I1E_00001 SMILES 'CCC(=O)c1ccccc1' M_I1E_00001 SMILES_CANONICAL 'CCC(=O)c1ccccc1' M_I1E_00001 InChI 'InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3' M_I1E_00001 InChIKey KRIOVPPHQSLHCZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_I1E_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_I2I_00001 # _pdbx_chem_comp_model.id M_I2I_00001 _pdbx_chem_comp_model.comp_id I2I # _pdbx_chem_comp_model_reference.model_id M_I2I_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YUSYUH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_I2I_00001 experiment_temperature 100.0 M_I2I_00001 publication_doi 10.1039/c0cc01094d M_I2I_00001 r_factor 1.2 M_I2I_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_I2I_00001 I1 I 0 6.320 -3.948 7.333 1 M_I2I_00001 I2 I 0 5.403 -4.634 4.790 2 # _pdbx_chem_comp_model_bond.model_id M_I2I_00001 _pdbx_chem_comp_model_bond.atom_id_1 I1 _pdbx_chem_comp_model_bond.atom_id_2 I2 _pdbx_chem_comp_model_bond.value_order SING _pdbx_chem_comp_model_bond.ordinal_id 1 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_I2I_00001 SMILES II M_I2I_00001 SMILES_CANONICAL II M_I2I_00001 InChI InChI=1S/I2/c1-2 M_I2I_00001 InChIKey PNDPGZBMCMUPRI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_I2I_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_I3A_00001 # _pdbx_chem_comp_model.id M_I3A_00001 _pdbx_chem_comp_model.comp_id I3A # _pdbx_chem_comp_model_reference.model_id M_I3A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code COMWOQ02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_I3A_00001 experiment_temperature 293.0 M_I3A_00001 publication_doi None M_I3A_00001 r_factor 3.11 M_I3A_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_I3A_00001 O O 0 10.323 2.440 8.618 1 M_I3A_00001 "C3'" C 0 10.870 3.427 8.151 2 M_I3A_00001 C3 C 0 10.250 4.379 7.294 3 M_I3A_00001 C2 C 0 10.879 5.512 6.830 4 M_I3A_00001 N N 0 10.060 6.213 6.032 5 M_I3A_00001 C8 C 0 8.851 5.549 5.927 6 M_I3A_00001 C9 C 0 8.928 4.387 6.706 7 M_I3A_00001 C4 C 0 7.847 3.502 6.704 8 M_I3A_00001 C5 C 0 6.753 3.803 5.917 9 M_I3A_00001 C6 C 0 6.699 4.964 5.157 10 M_I3A_00001 C7 C 0 7.737 5.862 5.150 11 M_I3A_00001 "H3'" H 0 11.762 3.568 8.373 12 M_I3A_00001 H2 H 0 11.752 5.757 7.041 13 M_I3A_00001 HN H 0 10.280 6.971 5.517 14 M_I3A_00001 H4 H 0 7.866 2.728 7.219 15 M_I3A_00001 H5 H 0 6.033 3.213 5.897 16 M_I3A_00001 H6 H 0 5.944 5.136 4.641 17 M_I3A_00001 H7 H 0 7.699 6.645 4.650 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_I3A_00001 O "C3'" DOUB 1 M_I3A_00001 "C3'" C3 SING 2 M_I3A_00001 "C3'" "H3'" SING 3 M_I3A_00001 C3 C2 DOUB 4 M_I3A_00001 C3 C9 SING 5 M_I3A_00001 C2 N SING 6 M_I3A_00001 C2 H2 SING 7 M_I3A_00001 N C8 SING 8 M_I3A_00001 N HN SING 9 M_I3A_00001 C8 C9 DOUB 10 M_I3A_00001 C8 C7 SING 11 M_I3A_00001 C9 C4 SING 12 M_I3A_00001 C4 C5 DOUB 13 M_I3A_00001 C4 H4 SING 14 M_I3A_00001 C5 C6 SING 15 M_I3A_00001 C5 H5 SING 16 M_I3A_00001 C6 C7 DOUB 17 M_I3A_00001 C6 H6 SING 18 M_I3A_00001 C7 H7 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_I3A_00001 SMILES 'c1ccc2c(c1)c(c[nH]2)C=O' M_I3A_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c[nH]2)C=O' M_I3A_00001 InChI 'InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H' M_I3A_00001 InChIKey OLNJUISKUQQNIM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_I3A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_I3C_00001 # _pdbx_chem_comp_model.id M_I3C_00001 _pdbx_chem_comp_model.comp_id I3C # _pdbx_chem_comp_model_reference.model_id M_I3C_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SOGGUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_I3C_00001 experiment_temperature 100.0 M_I3C_00001 publication_doi 10.1107/S1600536808017741 M_I3C_00001 r_factor 2.56 M_I3C_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_I3C_00001 I3 I 0 6.588 10.610 4.405 1 M_I3C_00001 I2 I 0 9.604 15.417 2.342 2 M_I3C_00001 I1 I 0 10.912 9.923 0.240 3 M_I3C_00001 O8 O 0 7.701 8.522 1.888 4 M_I3C_00001 O9 O 0 9.560 8.568 3.135 5 M_I3C_00001 C10 C 0 11.039 13.158 0.602 6 M_I3C_00001 N13 N 0 7.269 13.693 3.758 7 M_I3C_00001 C1 C 0 8.794 10.613 2.316 8 M_I3C_00001 C6 C 0 7.975 11.449 3.069 9 M_I3C_00001 C5 C 0 8.111 12.859 3.018 10 M_I3C_00001 C4 C 0 9.163 13.362 2.256 11 M_I3C_00001 C3 C 0 9.976 12.541 1.469 12 M_I3C_00001 C2 C 0 9.772 11.162 1.485 13 M_I3C_00001 C7 C 0 8.628 9.117 2.418 14 M_I3C_00001 O11 O 0 10.557 13.608 -0.527 15 M_I3C_00001 O12 O 0 12.201 13.239 0.944 16 M_I3C_00001 HO9 H 0 9.500 7.773 3.199 17 M_I3C_00001 HN13 H 0 7.233 14.508 3.443 18 M_I3C_00001 HN1A H 0 6.431 13.453 3.839 19 M_I3C_00001 HO11 H 0 11.103 13.894 -1.035 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_I3C_00001 I3 C6 SING 1 M_I3C_00001 I2 C4 SING 2 M_I3C_00001 I1 C2 SING 3 M_I3C_00001 O8 C7 DOUB 4 M_I3C_00001 O9 C7 SING 5 M_I3C_00001 C10 C3 SING 6 M_I3C_00001 C10 O11 SING 7 M_I3C_00001 C10 O12 DOUB 8 M_I3C_00001 N13 C5 SING 9 M_I3C_00001 C1 C6 DOUB 10 M_I3C_00001 C1 C2 SING 11 M_I3C_00001 C1 C7 SING 12 M_I3C_00001 C6 C5 SING 13 M_I3C_00001 C5 C4 DOUB 14 M_I3C_00001 C4 C3 SING 15 M_I3C_00001 C3 C2 DOUB 16 M_I3C_00001 O9 HO9 SING 17 M_I3C_00001 N13 HN13 SING 18 M_I3C_00001 N13 HN1A SING 19 M_I3C_00001 O11 HO11 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_I3C_00001 SMILES 'c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O' M_I3C_00001 SMILES_CANONICAL 'c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O' M_I3C_00001 InChI ;InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16) ; M_I3C_00001 InChIKey JEZJSNULLBSYHV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_I3C_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_I3M_00001 # _pdbx_chem_comp_model.id M_I3M_00001 _pdbx_chem_comp_model.comp_id I3M # _pdbx_chem_comp_model_reference.model_id M_I3M_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QAZJAE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_I3M_00001 experiment_temperature 103.0 M_I3M_00001 publication_doi 10.5560/ZNB.2012.66b0005 M_I3M_00001 r_factor 1.15 M_I3M_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_I3M_00001 I01 I 0 3.254 0.000 1.858 1 M_I3M_00001 I02 I -1 5.623 0.000 3.559 2 M_I3M_00001 I03 I 0 7.993 0.000 5.260 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_I3M_00001 I01 I02 SING 1 M_I3M_00001 I02 I03 SING 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_I3M_00001 SMILES 'I[I-]I' M_I3M_00001 SMILES_CANONICAL 'I[I-]I' M_I3M_00001 InChI InChI=1S/I3/c1-3-2/q-1 M_I3M_00001 InChIKey WRTMQOHKMFDUKX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_I3M_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_I45_00001 # _pdbx_chem_comp_model.id M_I45_00001 _pdbx_chem_comp_model.comp_id I45 # _pdbx_chem_comp_model_reference.model_id M_I45_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VATBOJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_I45_00001 experiment_temperature 301.0 M_I45_00001 publication_doi 10.1002/cmdc.201100439 M_I45_00001 r_factor 4.82 M_I45_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_I45_00001 C1 C 0 6.364 3.810 12.853 1 M_I45_00001 C2 C 0 7.048 2.865 13.581 2 M_I45_00001 C3 C 0 8.199 3.140 14.282 3 M_I45_00001 C4 C 0 8.602 4.425 14.269 4 M_I45_00001 C5 C 0 7.964 5.435 13.609 5 M_I45_00001 C6 C 0 6.818 5.086 12.868 6 M_I45_00001 C7 C 0 5.141 3.321 12.096 7 M_I45_00001 O8 O 0 4.514 4.489 11.532 8 M_I45_00001 C9 C 0 3.526 4.305 10.616 9 M_I45_00001 C10 C 0 3.233 5.387 9.830 10 M_I45_00001 C11 C 0 2.208 5.308 8.805 11 M_I45_00001 N12 N 0 1.567 4.070 8.724 12 M_I45_00001 C13 C 0 1.872 2.977 9.496 13 M_I45_00001 C14 C 0 2.850 3.090 10.458 14 M_I45_00001 C15 C 0 0.485 3.951 7.753 15 M_I45_00001 C16 C 0 -0.806 4.043 8.211 16 M_I45_00001 C17 C 0 -1.883 3.850 7.341 17 M_I45_00001 C18 C 0 -1.617 3.612 6.028 18 M_I45_00001 C19 C 0 -0.316 3.541 5.559 19 M_I45_00001 C20 C 0 0.781 3.703 6.416 20 M_I45_00001 F21 F 0 6.621 1.576 13.556 21 M_I45_00001 F22 F 0 9.754 4.761 14.969 22 M_I45_00001 BR23 BR 0 4.215 6.971 9.958 23 M_I45_00001 O24 O 0 1.913 6.216 8.051 24 M_I45_00001 C25 C 0 1.183 1.700 9.204 25 M_I45_00001 C26 C 0 -3.257 3.915 7.944 26 M_I45_00001 O27 O 0 -3.444 4.357 9.069 27 M_I45_00001 N28 N 0 -4.270 3.499 7.191 28 M_I45_00001 C29 C 0 -5.634 3.499 7.672 29 M_I45_00001 C30 C 0 2.186 3.575 5.903 30 M_I45_00001 H3 H 0 8.670 2.480 14.738 31 M_I45_00001 H5 H 0 8.271 6.312 13.648 32 M_I45_00001 H6 H 0 6.368 5.740 12.382 33 M_I45_00001 H7 H 0 5.402 2.704 11.395 34 M_I45_00001 H7A H 0 4.531 2.867 12.698 35 M_I45_00001 H14 H 0 3.060 2.364 11.000 36 M_I45_00001 H16 H 0 -0.965 4.235 9.108 37 M_I45_00001 H18 H 0 -2.323 3.495 5.433 38 M_I45_00001 H19 H 0 -0.167 3.383 4.655 39 M_I45_00001 H25 H 0 0.233 1.827 9.269 40 M_I45_00001 H25A H 0 1.406 1.411 8.316 41 M_I45_00001 H25B H 0 1.460 1.034 9.837 42 M_I45_00001 HN28 H 0 -4.122 3.069 6.380 43 M_I45_00001 H29 H 0 -5.722 2.861 8.385 44 M_I45_00001 H29A H 0 -6.227 3.262 6.955 45 M_I45_00001 H29B H 0 -5.859 4.374 7.998 46 M_I45_00001 H30 H 0 2.668 4.386 6.082 47 M_I45_00001 H30A H 0 2.169 3.416 4.956 48 M_I45_00001 H30B H 0 2.622 2.841 6.342 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_I45_00001 C1 C2 DOUB 1 M_I45_00001 C1 C6 SING 2 M_I45_00001 C1 C7 SING 3 M_I45_00001 C2 C3 SING 4 M_I45_00001 C2 F21 SING 5 M_I45_00001 C3 C4 DOUB 6 M_I45_00001 C4 C5 SING 7 M_I45_00001 C4 F22 SING 8 M_I45_00001 C5 C6 DOUB 9 M_I45_00001 C7 O8 SING 10 M_I45_00001 O8 C9 SING 11 M_I45_00001 C9 C10 DOUB 12 M_I45_00001 C9 C14 SING 13 M_I45_00001 C10 C11 SING 14 M_I45_00001 C10 BR23 SING 15 M_I45_00001 C11 N12 SING 16 M_I45_00001 C11 O24 DOUB 17 M_I45_00001 N12 C13 SING 18 M_I45_00001 N12 C15 SING 19 M_I45_00001 C13 C14 DOUB 20 M_I45_00001 C13 C25 SING 21 M_I45_00001 C15 C16 DOUB 22 M_I45_00001 C15 C20 SING 23 M_I45_00001 C16 C17 SING 24 M_I45_00001 C17 C18 DOUB 25 M_I45_00001 C17 C26 SING 26 M_I45_00001 C18 C19 SING 27 M_I45_00001 C19 C20 DOUB 28 M_I45_00001 C20 C30 SING 29 M_I45_00001 C26 O27 DOUB 30 M_I45_00001 C26 N28 SING 31 M_I45_00001 N28 C29 SING 32 M_I45_00001 C3 H3 SING 33 M_I45_00001 C5 H5 SING 34 M_I45_00001 C6 H6 SING 35 M_I45_00001 C7 H7 SING 36 M_I45_00001 C7 H7A SING 37 M_I45_00001 C14 H14 SING 38 M_I45_00001 C16 H16 SING 39 M_I45_00001 C18 H18 SING 40 M_I45_00001 C19 H19 SING 41 M_I45_00001 C25 H25 SING 42 M_I45_00001 C25 H25A SING 43 M_I45_00001 C25 H25B SING 44 M_I45_00001 N28 HN28 SING 45 M_I45_00001 C29 H29 SING 46 M_I45_00001 C29 H29A SING 47 M_I45_00001 C29 H29B SING 48 M_I45_00001 C30 H30 SING 49 M_I45_00001 C30 H30A SING 50 M_I45_00001 C30 H30B SING 51 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_I45_00001 SMILES 'Cc1ccc(cc1n2c(cc(c(c2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC' M_I45_00001 SMILES_CANONICAL 'Cc1ccc(cc1n2c(cc(c(c2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC' M_I45_00001 InChI ;InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) ; M_I45_00001 InChIKey KCAJXIDMCNPGHZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_I45_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_I75_00001 # _pdbx_chem_comp_model.id M_I75_00001 _pdbx_chem_comp_model.comp_id I75 # _pdbx_chem_comp_model_reference.model_id M_I75_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HUZLET # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_I75_00001 experiment_temperature 173.0 M_I75_00001 publication_doi 10.1107/S1600536803006408 M_I75_00001 r_factor 4.1 M_I75_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_I75_00001 CAA C 0 1.116 5.909 5.803 1 M_I75_00001 CAB C 0 2.112 0.915 5.869 2 M_I75_00001 OAC O 0 4.047 0.395 7.123 3 M_I75_00001 OAD O 0 4.713 6.641 7.659 4 M_I75_00001 CAE C 0 5.209 4.340 7.753 5 M_I75_00001 CAF C 0 4.864 3.021 7.512 6 M_I75_00001 CAG C 0 2.795 3.742 6.509 7 M_I75_00001 OAH O 0 2.367 6.156 6.453 8 M_I75_00001 CAI C 0 3.326 1.278 6.662 9 M_I75_00001 CAJ C 0 4.350 5.366 7.385 10 M_I75_00001 CAK C 0 3.664 2.707 6.891 11 M_I75_00001 CAL C 0 3.131 5.058 6.758 12 M_I75_00001 HAA H 0 0.556 5.343 6.376 13 M_I75_00001 HAAA H 0 0.660 6.761 5.641 14 M_I75_00001 HAAB H 0 1.274 5.456 4.950 15 M_I75_00001 HAB H 0 2.093 -0.054 5.723 16 M_I75_00001 HABA H 0 1.309 1.187 6.360 17 M_I75_00001 HABB H 0 2.137 1.375 5.004 18 M_I75_00001 HOAD H 0 4.170 7.198 7.402 19 M_I75_00001 HAE H 0 6.063 4.550 8.184 20 M_I75_00001 HAF H 0 5.472 2.303 7.786 21 M_I75_00001 HAG H 0 1.947 3.530 6.067 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_I75_00001 CAA OAH SING 1 M_I75_00001 CAA HAA SING 2 M_I75_00001 CAA HAAA SING 3 M_I75_00001 CAA HAAB SING 4 M_I75_00001 CAB CAI SING 5 M_I75_00001 CAB HAB SING 6 M_I75_00001 CAB HABA SING 7 M_I75_00001 CAB HABB SING 8 M_I75_00001 CAI OAC DOUB 9 M_I75_00001 CAJ OAD SING 10 M_I75_00001 OAD HOAD SING 11 M_I75_00001 CAF CAE DOUB 12 M_I75_00001 CAJ CAE SING 13 M_I75_00001 CAE HAE SING 14 M_I75_00001 CAK CAF SING 15 M_I75_00001 CAF HAF SING 16 M_I75_00001 CAG CAK DOUB 17 M_I75_00001 CAG CAL SING 18 M_I75_00001 CAG HAG SING 19 M_I75_00001 OAH CAL SING 20 M_I75_00001 CAI CAK SING 21 M_I75_00001 CAL CAJ DOUB 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_I75_00001 SMILES 'CC(=O)c1ccc(c(c1)OC)O' M_I75_00001 SMILES_CANONICAL 'CC(=O)c1ccc(c(c1)OC)O' M_I75_00001 InChI 'InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3' M_I75_00001 InChIKey DFYRUELUNQRZTB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_I75_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_I7A_00001 # _pdbx_chem_comp_model.id M_I7A_00001 _pdbx_chem_comp_model.comp_id I7A # _pdbx_chem_comp_model_reference.model_id M_I7A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMAVIT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_I7A_00001 experiment_temperature 296.0 M_I7A_00001 publication_doi 10.2116/analscix.19.x35 M_I7A_00001 r_factor 3.7 M_I7A_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_I7A_00001 S1 S 0 9.139 0.786 10.475 1 M_I7A_00001 O1 O 0 8.168 1.222 9.519 2 M_I7A_00001 O2 O 0 9.461 1.601 11.595 3 M_I7A_00001 N1 N 0 8.648 -0.611 11.006 4 M_I7A_00001 S2 S 0 14.539 0.777 10.571 5 M_I7A_00001 O3 O 0 15.402 1.535 9.729 6 M_I7A_00001 O4 O 0 14.108 1.325 11.822 7 M_I7A_00001 N2 N 0 15.238 -0.595 10.879 8 M_I7A_00001 C1 C 0 10.660 0.525 9.611 9 M_I7A_00001 C2 C 0 11.849 0.754 10.270 10 M_I7A_00001 C3 C 0 13.049 0.476 9.642 11 M_I7A_00001 C4 C 0 13.061 -0.022 8.328 12 M_I7A_00001 C5 C 0 11.844 -0.212 7.671 13 M_I7A_00001 C6 C 0 10.644 0.052 8.303 14 M_I7A_00001 CL1 CL 0 14.527 -0.452 7.549 15 M_I7A_00001 CL2 CL 0 11.808 -0.779 6.042 16 M_I7A_00001 HN11 H 0 8.168 -1.061 10.463 17 M_I7A_00001 HN12 H 0 8.980 -0.989 11.466 18 M_I7A_00001 HN21 H 0 15.582 -0.973 10.249 19 M_I7A_00001 HN22 H 0 14.896 -1.084 11.483 20 M_I7A_00001 H2 H 0 11.832 1.084 11.088 21 M_I7A_00001 H6 H 0 9.788 -0.182 7.716 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_I7A_00001 O1 S1 DOUB 1 M_I7A_00001 O2 S1 DOUB 2 M_I7A_00001 S1 N1 SING 3 M_I7A_00001 S1 C1 SING 4 M_I7A_00001 C1 C6 DOUB 5 M_I7A_00001 C1 C2 SING 6 M_I7A_00001 C6 C5 SING 7 M_I7A_00001 C2 C3 DOUB 8 M_I7A_00001 C5 CL2 SING 9 M_I7A_00001 C5 C4 DOUB 10 M_I7A_00001 C3 C4 SING 11 M_I7A_00001 C3 S2 SING 12 M_I7A_00001 C4 CL1 SING 13 M_I7A_00001 N2 S2 SING 14 M_I7A_00001 S2 O4 DOUB 15 M_I7A_00001 S2 O3 DOUB 16 M_I7A_00001 N1 HN11 SING 17 M_I7A_00001 N1 HN12 SING 18 M_I7A_00001 N2 HN21 SING 19 M_I7A_00001 N2 HN22 SING 20 M_I7A_00001 C2 H2 SING 21 M_I7A_00001 C6 H6 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_I7A_00001 SMILES 'c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N' M_I7A_00001 SMILES_CANONICAL 'c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N' M_I7A_00001 InChI ;InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14) ; M_I7A_00001 InChIKey GJQPMPFPNINLKP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_I7A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IAC_00001 # _pdbx_chem_comp_model.id M_IAC_00001 _pdbx_chem_comp_model.comp_id IAC # _pdbx_chem_comp_model_reference.model_id M_IAC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NOVSOG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IAC_00001 experiment_temperature 295.0 M_IAC_00001 publication_doi 10.1021/ja971156a M_IAC_00001 r_factor 2.8 M_IAC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IAC_00001 C C 0 15.612 23.066 2.147 1 M_IAC_00001 C1 C 0 16.786 23.638 1.603 2 M_IAC_00001 C2 C 0 17.950 23.641 2.379 3 M_IAC_00001 C3 C 0 17.921 23.096 3.643 4 M_IAC_00001 C4 C 0 16.757 22.527 4.171 5 M_IAC_00001 C5 C 0 15.603 22.514 3.431 6 M_IAC_00001 C7 C 0 16.443 24.096 0.300 7 M_IAC_00001 C8 C 0 15.131 23.815 0.100 8 M_IAC_00001 C17 C 0 17.351 24.759 -0.696 9 M_IAC_00001 C18 C 0 17.541 26.239 -0.449 10 M_IAC_00001 N N 0 14.626 23.184 1.210 11 M_IAC_00001 O2 O 0 18.166 26.518 0.655 12 M_IAC_00001 O3 O 0 17.154 27.079 -1.219 13 M_IAC_00001 H2 H 0 18.775 24.026 2.019 14 M_IAC_00001 H3 H 0 18.755 23.124 4.135 15 M_IAC_00001 H4 H 0 16.786 22.129 5.171 16 M_IAC_00001 H5 H 0 14.817 22.122 3.795 17 M_IAC_00001 H8 H 0 14.564 23.981 -0.703 18 M_IAC_00001 H171 H 0 18.242 24.334 -0.658 19 M_IAC_00001 H172 H 0 16.944 24.677 -1.610 20 M_IAC_00001 HN H 0 13.764 23.024 1.323 21 M_IAC_00001 HO2 H 0 18.229 27.574 0.832 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IAC_00001 C N SING 1 M_IAC_00001 C C1 DOUB 2 M_IAC_00001 C C5 SING 3 M_IAC_00001 C1 C7 SING 4 M_IAC_00001 C1 C2 SING 5 M_IAC_00001 C2 C3 DOUB 6 M_IAC_00001 C2 H2 SING 7 M_IAC_00001 C3 C4 SING 8 M_IAC_00001 C3 H3 SING 9 M_IAC_00001 C4 C5 DOUB 10 M_IAC_00001 C4 H4 SING 11 M_IAC_00001 C5 H5 SING 12 M_IAC_00001 C7 C17 SING 13 M_IAC_00001 C7 C8 DOUB 14 M_IAC_00001 C8 N SING 15 M_IAC_00001 C8 H8 SING 16 M_IAC_00001 C17 C18 SING 17 M_IAC_00001 C17 H171 SING 18 M_IAC_00001 C17 H172 SING 19 M_IAC_00001 C18 O3 DOUB 20 M_IAC_00001 C18 O2 SING 21 M_IAC_00001 N HN SING 22 M_IAC_00001 O2 HO2 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IAC_00001 SMILES 'c1ccc2c(c1)c(c[nH]2)CC(=O)O' M_IAC_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c[nH]2)CC(=O)O' M_IAC_00001 InChI 'InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)' M_IAC_00001 InChIKey SEOVTRFCIGRIMH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IAC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IAD_00001 # _pdbx_chem_comp_model.id M_IAD_00001 _pdbx_chem_comp_model.comp_id IAD # _pdbx_chem_comp_model_reference.model_id M_IAD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KIHZIK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IAD_00001 experiment_temperature 295.0 M_IAD_00001 publication_doi 10.1107/S0108768190009077 M_IAD_00001 r_factor 7.8 M_IAD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IAD_00001 OD2 O 0 -0.211 8.415 10.399 1 M_IAD_00001 CG C 0 -0.503 7.691 9.346 2 M_IAD_00001 OD1 O 0 -1.155 8.123 8.395 3 M_IAD_00001 CB C 0 0.011 6.303 9.410 4 M_IAD_00001 CA C 0 -0.048 5.589 8.052 5 M_IAD_00001 C C 0 -1.447 5.500 7.490 6 M_IAD_00001 O O 0 -1.721 5.752 6.340 7 M_IAD_00001 O1 O 0 -2.329 5.102 8.384 8 M_IAD_00001 N N 0 0.797 6.250 7.072 9 M_IAD_00001 C11 C 0 2.117 6.148 7.022 10 M_IAD_00001 O11 O 0 2.726 5.362 7.763 11 M_IAD_00001 C10 C 0 2.829 7.015 5.997 12 M_IAD_00001 C3 C 0 2.067 8.208 5.523 13 M_IAD_00001 C2 C 0 1.572 8.447 4.273 14 M_IAD_00001 N1 N 0 0.988 9.680 4.222 15 M_IAD_00001 C9 C 0 1.757 9.380 6.301 16 M_IAD_00001 C4 C 0 2.009 9.761 7.626 17 M_IAD_00001 C8 C 0 1.068 10.288 5.455 18 M_IAD_00001 C7 C 0 0.604 11.524 5.897 19 M_IAD_00001 C6 C 0 0.858 11.852 7.216 20 M_IAD_00001 C5 C 0 1.544 10.975 8.063 21 M_IAD_00001 HD2 H 0 -0.612 9.405 10.381 22 M_IAD_00001 HB1 H 0 0.920 6.297 9.693 23 M_IAD_00001 HB2 H 0 -0.640 5.792 10.020 24 M_IAD_00001 HA H 0 0.228 4.706 8.162 25 M_IAD_00001 HO1 H 0 -3.308 5.133 8.292 26 M_IAD_00001 H H 0 0.615 7.220 6.857 27 M_IAD_00001 H1 H 0 3.055 6.399 5.138 28 M_IAD_00001 H2A H 0 3.750 7.364 6.441 29 M_IAD_00001 H2 H 0 1.737 7.960 3.490 30 M_IAD_00001 HN1 H 0 0.409 10.138 3.534 31 M_IAD_00001 H4 H 0 2.561 9.113 8.291 32 M_IAD_00001 H7 H 0 0.072 12.197 5.241 33 M_IAD_00001 H6 H 0 0.526 12.807 7.596 34 M_IAD_00001 H5 H 0 1.705 11.261 9.092 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IAD_00001 OD2 CG SING 1 M_IAD_00001 OD2 HD2 SING 2 M_IAD_00001 CG OD1 DOUB 3 M_IAD_00001 CG CB SING 4 M_IAD_00001 CB CA SING 5 M_IAD_00001 CB HB1 SING 6 M_IAD_00001 CB HB2 SING 7 M_IAD_00001 CA C SING 8 M_IAD_00001 CA N SING 9 M_IAD_00001 CA HA SING 10 M_IAD_00001 C O DOUB 11 M_IAD_00001 C O1 SING 12 M_IAD_00001 O1 HO1 SING 13 M_IAD_00001 N C11 SING 14 M_IAD_00001 N H SING 15 M_IAD_00001 C11 O11 DOUB 16 M_IAD_00001 C11 C10 SING 17 M_IAD_00001 C10 C3 SING 18 M_IAD_00001 C10 H1 SING 19 M_IAD_00001 C10 H2A SING 20 M_IAD_00001 C3 C2 DOUB 21 M_IAD_00001 C3 C9 SING 22 M_IAD_00001 C2 N1 SING 23 M_IAD_00001 C2 H2 SING 24 M_IAD_00001 N1 C8 SING 25 M_IAD_00001 N1 HN1 SING 26 M_IAD_00001 C9 C4 DOUB 27 M_IAD_00001 C9 C8 SING 28 M_IAD_00001 C4 C5 SING 29 M_IAD_00001 C4 H4 SING 30 M_IAD_00001 C8 C7 DOUB 31 M_IAD_00001 C7 C6 SING 32 M_IAD_00001 C7 H7 SING 33 M_IAD_00001 C6 C5 DOUB 34 M_IAD_00001 C6 H6 SING 35 M_IAD_00001 C5 H5 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IAD_00001 SMILES 'c1ccc2c(c1)c(c[nH]2)CC(=O)NC(CC(=O)O)C(=O)O' M_IAD_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@@H](CC(=O)O)C(=O)O' M_IAD_00001 InChI ;InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 ; M_IAD_00001 InChIKey VAFNMNRKDDAKRM-NSHDSACASA-N # _pdbx_chem_comp_model_audit.model_id M_IAD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IAV_00001 # _pdbx_chem_comp_model.id M_IAV_00001 _pdbx_chem_comp_model.comp_id IAV # _pdbx_chem_comp_model_reference.model_id M_IAV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LACCAT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IAV_00001 experiment_temperature 295.0 M_IAV_00001 publication_doi 10.1107/S0108768192010115 M_IAV_00001 r_factor 5.2 M_IAV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IAV_00001 O1 O 0 -2.541 5.218 0.584 1 M_IAV_00001 C10 C 0 -2.427 4.572 1.638 2 M_IAV_00001 N2 N 0 -1.729 3.447 1.676 3 M_IAV_00001 C11 C 0 -1.064 2.861 0.533 4 M_IAV_00001 C12 C 0 -1.936 1.865 -0.228 5 M_IAV_00001 O2 O 0 -1.589 1.407 -1.287 6 M_IAV_00001 O3 O 0 -3.062 1.568 0.374 7 M_IAV_00001 C13 C 0 0.271 2.201 0.934 8 M_IAV_00001 C14 C 0 0.083 1.066 1.924 9 M_IAV_00001 C15 C 0 1.245 3.238 1.467 10 M_IAV_00001 C9 C 0 -3.077 5.043 2.923 11 M_IAV_00001 C2 C 0 -2.708 4.292 4.156 12 M_IAV_00001 C1 C 0 -3.484 3.397 4.863 13 M_IAV_00001 N1 N 0 -2.780 2.948 5.946 14 M_IAV_00001 C8 C 0 -1.541 3.527 5.977 15 M_IAV_00001 C6 C 0 -0.477 3.419 6.894 16 M_IAV_00001 C7 C 0 -1.456 4.380 4.857 17 M_IAV_00001 C3 C 0 -0.306 5.144 4.671 18 M_IAV_00001 C4 C 0 0.724 5.057 5.593 19 M_IAV_00001 C5 C 0 0.633 4.197 6.679 20 M_IAV_00001 HN2 H 0 -1.794 2.881 2.508 21 M_IAV_00001 H11 H 0 -0.863 3.684 -0.139 22 M_IAV_00001 HO3 H 0 -3.388 0.868 -0.202 23 M_IAV_00001 H13 H 0 0.676 1.719 -0.095 24 M_IAV_00001 H141 H 0 -0.281 1.462 2.861 25 M_IAV_00001 H142 H 0 1.029 0.571 2.087 26 M_IAV_00001 H143 H 0 -0.631 0.358 1.531 27 M_IAV_00001 H151 H 0 2.201 2.769 1.653 28 M_IAV_00001 H152 H 0 1.367 4.023 0.736 29 M_IAV_00001 H153 H 0 0.865 3.656 2.386 30 M_IAV_00001 HC91 H 0 -4.147 4.971 2.798 31 M_IAV_00001 HC92 H 0 -2.800 6.076 3.071 32 M_IAV_00001 HC1 H 0 -4.670 3.166 4.733 33 M_IAV_00001 HN1 H 0 -3.121 2.386 6.677 34 M_IAV_00001 HC6 H 0 -0.532 2.745 7.735 35 M_IAV_00001 HC3 H 0 -0.093 5.668 3.897 36 M_IAV_00001 HC4 H 0 1.607 5.669 5.467 37 M_IAV_00001 HC5 H 0 1.460 4.137 7.372 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IAV_00001 O1 C10 DOUB 1 M_IAV_00001 C10 N2 SING 2 M_IAV_00001 C10 C9 SING 3 M_IAV_00001 N2 C11 SING 4 M_IAV_00001 N2 HN2 SING 5 M_IAV_00001 C11 C12 SING 6 M_IAV_00001 C11 C13 SING 7 M_IAV_00001 C11 H11 SING 8 M_IAV_00001 C12 O2 DOUB 9 M_IAV_00001 C12 O3 SING 10 M_IAV_00001 O3 HO3 SING 11 M_IAV_00001 C13 C14 SING 12 M_IAV_00001 C13 C15 SING 13 M_IAV_00001 C13 H13 SING 14 M_IAV_00001 C14 H141 SING 15 M_IAV_00001 C14 H142 SING 16 M_IAV_00001 C14 H143 SING 17 M_IAV_00001 C15 H151 SING 18 M_IAV_00001 C15 H152 SING 19 M_IAV_00001 C15 H153 SING 20 M_IAV_00001 C9 C2 SING 21 M_IAV_00001 C9 HC91 SING 22 M_IAV_00001 C9 HC92 SING 23 M_IAV_00001 C2 C1 DOUB 24 M_IAV_00001 C2 C7 SING 25 M_IAV_00001 C1 N1 SING 26 M_IAV_00001 C1 HC1 SING 27 M_IAV_00001 N1 C8 SING 28 M_IAV_00001 N1 HN1 SING 29 M_IAV_00001 C8 C6 DOUB 30 M_IAV_00001 C8 C7 SING 31 M_IAV_00001 C6 C5 SING 32 M_IAV_00001 C6 HC6 SING 33 M_IAV_00001 C7 C3 DOUB 34 M_IAV_00001 C3 C4 SING 35 M_IAV_00001 C3 HC3 SING 36 M_IAV_00001 C4 C5 DOUB 37 M_IAV_00001 C4 HC4 SING 38 M_IAV_00001 C5 HC5 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IAV_00001 SMILES 'CC(C)C(C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2' M_IAV_00001 SMILES_CANONICAL 'CC(C)[C@@H](C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2' M_IAV_00001 InChI ;InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 ; M_IAV_00001 InChIKey AZEGJHGXTSUPPG-AWEZNQCLSA-N # _pdbx_chem_comp_model_audit.model_id M_IAV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IBF_00001 # _pdbx_chem_comp_model.id M_IBF_00001 _pdbx_chem_comp_model.comp_id IBF # _pdbx_chem_comp_model_reference.model_id M_IBF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEZPOW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IBF_00001 experiment_temperature 130.0 M_IBF_00001 publication_doi 10.1039/b617929k M_IBF_00001 r_factor 1.89 M_IBF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IBF_00001 F6 F 0 4.578 7.902 11.137 1 M_IBF_00001 C6 C 0 4.063 7.262 10.077 2 M_IBF_00001 C1 C 0 3.558 7.982 9.007 3 M_IBF_00001 I1 I 0 3.558 10.077 9.007 4 M_IBF_00001 C5 C 0 4.067 5.893 10.085 5 M_IBF_00001 F5 F 0 4.558 5.220 11.139 6 M_IBF_00001 C4 C 0 3.558 5.205 9.007 7 M_IBF_00001 F4 F 0 3.558 3.856 9.007 8 M_IBF_00001 C3 C 0 3.050 5.893 7.928 9 M_IBF_00001 F3 F 0 2.559 5.220 6.874 10 M_IBF_00001 C2 C 0 3.053 7.262 7.937 11 M_IBF_00001 F2 F 0 2.539 7.902 6.877 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IBF_00001 F6 C6 SING 1 M_IBF_00001 C6 C1 DOUB 2 M_IBF_00001 C6 C5 SING 3 M_IBF_00001 C1 I1 SING 4 M_IBF_00001 C1 C2 SING 5 M_IBF_00001 C5 F5 SING 6 M_IBF_00001 C5 C4 DOUB 7 M_IBF_00001 C4 F4 SING 8 M_IBF_00001 C4 C3 SING 9 M_IBF_00001 C3 F3 SING 10 M_IBF_00001 C3 C2 DOUB 11 M_IBF_00001 C2 F2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IBF_00001 SMILES 'c1(c(c(c(c(c1F)F)I)F)F)F' M_IBF_00001 SMILES_CANONICAL 'c1(c(c(c(c(c1F)F)I)F)F)F' M_IBF_00001 InChI 'InChI=1S/C6F5I/c7-1-2(8)4(10)6(12)5(11)3(1)9' M_IBF_00001 InChIKey OPYHNLNYCRZOGY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IBF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IBO_00001 # _pdbx_chem_comp_model.id M_IBO_00001 _pdbx_chem_comp_model.comp_id IBO # _pdbx_chem_comp_model_reference.model_id M_IBO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IBURAM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IBO_00001 experiment_temperature 295.0 M_IBO_00001 publication_doi 10.1039/p29780000168 M_IBO_00001 r_factor 7.6 M_IBO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IBO_00001 CA C 0 2.775 2.301 0.116 1 M_IBO_00001 C C 0 1.596 1.370 0.076 2 M_IBO_00001 NA N 0 1.248 0.880 -1.099 3 M_IBO_00001 O2 O 0 0.986 1.071 1.102 4 M_IBO_00001 CB1 C 0 3.890 1.729 0.937 5 M_IBO_00001 CB2 C 0 2.385 3.649 0.622 6 M_IBO_00001 HAN1 H 0 0.593 0.371 -1.148 7 M_IBO_00001 HAN2 H 0 1.701 1.096 -1.846 8 M_IBO_00001 HA H 0 3.109 2.420 -0.735 9 M_IBO_00001 HB21 H 0 3.176 4.283 0.707 10 M_IBO_00001 HB22 H 0 1.622 3.905 0.266 11 M_IBO_00001 HB23 H 0 2.143 3.408 1.460 12 M_IBO_00001 HB11 H 0 3.500 1.515 1.681 13 M_IBO_00001 HB12 H 0 4.020 0.827 0.597 14 M_IBO_00001 HB13 H 0 4.719 2.378 1.056 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IBO_00001 C CA SING 1 M_IBO_00001 O2 C DOUB 2 M_IBO_00001 C NA SING 3 M_IBO_00001 CA CB1 SING 4 M_IBO_00001 CA CB2 SING 5 M_IBO_00001 NA HAN1 SING 6 M_IBO_00001 NA HAN2 SING 7 M_IBO_00001 CA HA SING 8 M_IBO_00001 CB2 HB21 SING 9 M_IBO_00001 CB2 HB22 SING 10 M_IBO_00001 CB2 HB23 SING 11 M_IBO_00001 CB1 HB11 SING 12 M_IBO_00001 CB1 HB12 SING 13 M_IBO_00001 CB1 HB13 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IBO_00001 SMILES 'CC(C)C(=O)N' M_IBO_00001 SMILES_CANONICAL 'CC(C)C(=O)N' M_IBO_00001 InChI 'InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)' M_IBO_00001 InChIKey WFKAJVHLWXSISD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IBO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IBP_00001 # _pdbx_chem_comp_model.id M_IBP_00001 _pdbx_chem_comp_model.comp_id IBP # _pdbx_chem_comp_model_reference.model_id M_IBP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEKNOC12 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IBP_00001 experiment_temperature 99.0 M_IBP_00001 publication_doi 10.1002/jps.22339 M_IBP_00001 r_factor 3.8 M_IBP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IBP_00001 C1 C 0 -2.434 4.271 13.639 1 M_IBP_00001 C2 C 0 -1.422 0.264 8.594 2 M_IBP_00001 C3 C 0 -2.505 -0.658 8.016 3 M_IBP_00001 C4 C 0 -2.788 -1.828 8.951 4 M_IBP_00001 C5 C 0 -2.087 -1.169 6.637 5 M_IBP_00001 C6 C 0 -3.460 3.243 13.210 6 M_IBP_00001 C7 C 0 -4.841 3.859 12.990 7 M_IBP_00001 C8 C 0 -2.900 2.511 11.992 8 M_IBP_00001 C9 C 0 -3.242 2.869 10.688 9 M_IBP_00001 C10 C 0 -2.755 2.150 9.610 10 M_IBP_00001 C11 C 0 -1.898 1.060 9.786 11 M_IBP_00001 C12 C 0 -1.526 0.732 11.089 12 M_IBP_00001 C13 C 0 -2.026 1.444 12.177 13 M_IBP_00001 O1 O 0 -2.488 5.403 12.971 14 M_IBP_00001 O2 O 0 -1.608 4.046 14.509 15 M_IBP_00001 H21 H 0 -0.643 -0.284 8.864 16 M_IBP_00001 H22 H 0 -1.122 0.890 7.888 17 M_IBP_00001 H31 H 0 -3.347 -0.128 7.913 18 M_IBP_00001 H41 H 0 -3.553 -2.339 8.612 19 M_IBP_00001 H42 H 0 -2.992 -1.488 9.846 20 M_IBP_00001 H43 H 0 -2.000 -2.409 8.994 21 M_IBP_00001 H51 H 0 -1.240 -1.659 6.713 22 M_IBP_00001 H52 H 0 -2.779 -1.765 6.286 23 M_IBP_00001 H53 H 0 -1.970 -0.409 6.029 24 M_IBP_00001 H61 H 0 -3.543 2.575 13.950 25 M_IBP_00001 H71 H 0 -5.468 3.161 12.708 26 M_IBP_00001 H72 H 0 -4.785 4.548 12.297 27 M_IBP_00001 H73 H 0 -5.156 4.262 13.826 28 M_IBP_00001 H91 H 0 -3.814 3.612 10.538 29 M_IBP_00001 H101 H 0 -3.009 2.404 8.730 30 M_IBP_00001 H121 H 0 -0.923 0.014 11.237 31 M_IBP_00001 H131 H 0 -1.767 1.198 13.056 32 M_IBP_00001 HO1 H 0 -1.736 5.954 13.261 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IBP_00001 C1 C6 SING 1 M_IBP_00001 C1 O1 SING 2 M_IBP_00001 C1 O2 DOUB 3 M_IBP_00001 C2 C3 SING 4 M_IBP_00001 C2 C11 SING 5 M_IBP_00001 C2 H21 SING 6 M_IBP_00001 C2 H22 SING 7 M_IBP_00001 C3 C4 SING 8 M_IBP_00001 C3 C5 SING 9 M_IBP_00001 C3 H31 SING 10 M_IBP_00001 C4 H41 SING 11 M_IBP_00001 C4 H42 SING 12 M_IBP_00001 C4 H43 SING 13 M_IBP_00001 C5 H51 SING 14 M_IBP_00001 C5 H52 SING 15 M_IBP_00001 C5 H53 SING 16 M_IBP_00001 C6 C7 SING 17 M_IBP_00001 C6 C8 SING 18 M_IBP_00001 C6 H61 SING 19 M_IBP_00001 C7 H71 SING 20 M_IBP_00001 C7 H72 SING 21 M_IBP_00001 C7 H73 SING 22 M_IBP_00001 C8 C9 DOUB 23 M_IBP_00001 C8 C13 SING 24 M_IBP_00001 C9 C10 SING 25 M_IBP_00001 C9 H91 SING 26 M_IBP_00001 C10 C11 DOUB 27 M_IBP_00001 C10 H101 SING 28 M_IBP_00001 C11 C12 SING 29 M_IBP_00001 C12 C13 DOUB 30 M_IBP_00001 C12 H121 SING 31 M_IBP_00001 C13 H131 SING 32 M_IBP_00001 O1 HO1 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IBP_00001 SMILES 'CC(C)Cc1ccc(cc1)C(C)C(=O)O' M_IBP_00001 SMILES_CANONICAL 'C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O' M_IBP_00001 InChI ;InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 ; M_IBP_00001 InChIKey HEFNNWSXXWATRW-JTQLQIEISA-N # _pdbx_chem_comp_model_audit.model_id M_IBP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ICC_00001 # _pdbx_chem_comp_model.id M_ICC_00001 _pdbx_chem_comp_model.comp_id ICC # _pdbx_chem_comp_model_reference.model_id M_ICC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KEWZUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ICC_00001 experiment_temperature 298.0 M_ICC_00001 publication_doi 10.1021/cg060516f M_ICC_00001 r_factor 4.05 M_ICC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ICC_00001 O O 0 0.266 4.961 -0.021 1 M_ICC_00001 C6 C 0 0.860 5.535 0.913 2 M_ICC_00001 N N 0 2.102 5.195 1.216 3 M_ICC_00001 C5 C 0 0.188 6.604 1.725 4 M_ICC_00001 C4 C 0 0.018 6.239 3.194 5 M_ICC_00001 C3 C 0 1.267 6.430 4.050 6 M_ICC_00001 C2 C 0 2.458 5.585 3.645 7 M_ICC_00001 C1 C 0 2.936 5.817 2.231 8 M_ICC_00001 HN H 0 2.539 4.407 0.640 9 M_ICC_00001 H5 H 0 -0.685 6.784 1.344 10 M_ICC_00001 H5A H 0 0.711 7.418 1.664 11 M_ICC_00001 H4 H 0 -0.256 5.311 3.251 12 M_ICC_00001 H4A H 0 -0.697 6.778 3.566 13 M_ICC_00001 H3 H 0 1.043 6.226 4.972 14 M_ICC_00001 H3A H 0 1.526 7.364 4.012 15 M_ICC_00001 H2 H 0 3.190 5.769 4.255 16 M_ICC_00001 H2A H 0 2.222 4.649 3.745 17 M_ICC_00001 H1 H 0 3.839 5.472 2.147 18 M_ICC_00001 H1A H 0 2.969 6.772 2.066 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ICC_00001 O C6 DOUB 1 M_ICC_00001 C6 N SING 2 M_ICC_00001 C6 C5 SING 3 M_ICC_00001 N C1 SING 4 M_ICC_00001 C5 C4 SING 5 M_ICC_00001 C4 C3 SING 6 M_ICC_00001 C3 C2 SING 7 M_ICC_00001 C2 C1 SING 8 M_ICC_00001 N HN SING 9 M_ICC_00001 C5 H5 SING 10 M_ICC_00001 C5 H5A SING 11 M_ICC_00001 C4 H4 SING 12 M_ICC_00001 C4 H4A SING 13 M_ICC_00001 C3 H3 SING 14 M_ICC_00001 C3 H3A SING 15 M_ICC_00001 C2 H2 SING 16 M_ICC_00001 C2 H2A SING 17 M_ICC_00001 C1 H1 SING 18 M_ICC_00001 C1 H1A SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ICC_00001 SMILES 'C1CCC(=O)NCC1' M_ICC_00001 SMILES_CANONICAL 'C1CCC(=O)NCC1' M_ICC_00001 InChI 'InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)' M_ICC_00001 InChIKey JBKVHLHDHHXQEQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ICC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ICF_00001 # _pdbx_chem_comp_model.id M_ICF_00001 _pdbx_chem_comp_model.comp_id ICF # _pdbx_chem_comp_model_reference.model_id M_ICF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TOBBIV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ICF_00001 experiment_temperature 93.0 M_ICF_00001 publication_doi 10.1002/anie.199616801 M_ICF_00001 r_factor 4.9 M_ICF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ICF_00001 FAC F 0 5.953 2.625 1.086 1 M_ICF_00001 CAJ C 0 4.637 2.861 1.094 2 M_ICF_00001 FAD F 0 4.117 2.267 2.163 3 M_ICF_00001 FAE F 0 4.121 2.293 -0.001 4 M_ICF_00001 CAI C 0 4.392 4.360 1.109 5 M_ICF_00001 CLAF CL 0 2.655 4.680 1.247 6 M_ICF_00001 OAG O 0 4.880 4.843 -0.113 7 M_ICF_00001 CAH C 0 5.667 5.965 -0.052 8 M_ICF_00001 FAB F 0 6.713 5.747 0.773 9 M_ICF_00001 FAA F 0 4.977 6.995 0.487 10 M_ICF_00001 HAI H 0 4.845 4.760 1.965 11 M_ICF_00001 HAH H 0 5.938 6.201 -0.908 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ICF_00001 FAC CAJ SING 1 M_ICF_00001 CAJ FAD SING 2 M_ICF_00001 CAJ FAE SING 3 M_ICF_00001 CAJ CAI SING 4 M_ICF_00001 CAI CLAF SING 5 M_ICF_00001 CAI OAG SING 6 M_ICF_00001 CAI HAI SING 7 M_ICF_00001 OAG CAH SING 8 M_ICF_00001 CAH FAB SING 9 M_ICF_00001 CAH FAA SING 10 M_ICF_00001 CAH HAH SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ICF_00001 SMILES 'C(C(F)(F)F)(OC(F)F)Cl' M_ICF_00001 SMILES_CANONICAL '[C@H](C(F)(F)F)(OC(F)F)Cl' M_ICF_00001 InChI 'InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1' M_ICF_00001 InChIKey PIWKPBJCKXDKJR-PVQJCKRUSA-N # _pdbx_chem_comp_model_audit.model_id M_ICF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ICO_00001 # _pdbx_chem_comp_model.id M_ICO_00001 _pdbx_chem_comp_model.comp_id ICO # _pdbx_chem_comp_model_reference.model_id M_ICO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ENIVIG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ICO_00001 experiment_temperature 295.0 M_ICO_00001 publication_doi 10.1107/S1600536803022670 M_ICO_00001 r_factor 4.26 M_ICO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ICO_00001 CAA C 0 11.794 6.490 0.106 1 M_ICO_00001 CAD C 0 11.332 5.519 1.001 2 M_ICO_00001 CAI C 0 9.996 5.503 1.319 3 M_ICO_00001 CAJ C 0 9.098 6.436 0.780 4 M_ICO_00001 CAF C 0 9.528 7.403 -0.089 5 M_ICO_00001 CAB C 0 10.873 7.420 -0.423 6 M_ICO_00001 NAE N 0 11.569 8.268 -1.263 7 M_ICO_00001 CAG C 0 12.873 7.922 -1.282 8 M_ICO_00001 CAC C 0 13.071 6.841 -0.459 9 M_ICO_00001 CAH C 0 14.328 6.165 -0.271 10 M_ICO_00001 OAL O 0 15.376 6.782 -0.776 11 M_ICO_00001 OAK O 0 14.429 5.074 0.312 12 M_ICO_00001 HAD H 0 11.929 4.877 1.380 13 M_ICO_00001 HAI H 0 9.669 4.843 1.928 14 M_ICO_00001 HAJ H 0 8.170 6.383 1.021 15 M_ICO_00001 HAF H 0 8.928 8.070 -0.447 16 M_ICO_00001 HAE H 0 11.210 8.934 -1.715 17 M_ICO_00001 HAG H 0 13.557 8.361 -1.793 18 M_ICO_00001 HAL H 0 16.149 6.218 -0.609 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ICO_00001 CAA CAD SING 1 M_ICO_00001 CAA CAB DOUB 2 M_ICO_00001 CAA CAC SING 3 M_ICO_00001 CAD CAI DOUB 4 M_ICO_00001 CAD HAD SING 5 M_ICO_00001 CAI CAJ SING 6 M_ICO_00001 CAI HAI SING 7 M_ICO_00001 CAJ CAF DOUB 8 M_ICO_00001 CAJ HAJ SING 9 M_ICO_00001 CAF CAB SING 10 M_ICO_00001 CAF HAF SING 11 M_ICO_00001 CAB NAE SING 12 M_ICO_00001 NAE CAG SING 13 M_ICO_00001 NAE HAE SING 14 M_ICO_00001 CAG CAC DOUB 15 M_ICO_00001 CAG HAG SING 16 M_ICO_00001 CAC CAH SING 17 M_ICO_00001 CAH OAL SING 18 M_ICO_00001 CAH OAK DOUB 19 M_ICO_00001 OAL HAL SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ICO_00001 SMILES 'c1ccc2c(c1)c(c[nH]2)C(=O)O' M_ICO_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c[nH]2)C(=O)O' M_ICO_00001 InChI 'InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)' M_ICO_00001 InChIKey KMAKOBLIOCQGJP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ICO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ID2_00001 # _pdbx_chem_comp_model.id M_ID2_00001 _pdbx_chem_comp_model.comp_id ID2 # _pdbx_chem_comp_model_reference.model_id M_ID2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IDOXUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ID2_00001 experiment_temperature 295.0 M_ID2_00001 publication_doi 10.1107/S0365110X65000476 M_ID2_00001 r_factor 5.4 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ID2_00001 C2 C 0 3.282 -3.585 0.224 1 M_ID2_00001 C4 C 0 1.870 -1.987 1.380 2 M_ID2_00001 C5 C 0 1.374 -1.523 0.057 3 M_ID2_00001 C6 C 0 1.827 -2.142 -1.044 4 M_ID2_00001 O2 O 0 4.173 -4.430 0.323 5 M_ID2_00001 "O5'" O 0 2.092 -1.439 -4.778 6 M_ID2_00001 "C5'" C 0 3.408 -1.802 -5.095 7 M_ID2_00001 "C4'" C 0 3.859 -3.066 -4.355 8 M_ID2_00001 "O4'" O 0 3.947 -2.814 -2.957 9 M_ID2_00001 "C1'" C 0 3.228 -3.789 -2.219 10 M_ID2_00001 N1 N 0 2.724 -3.168 -0.959 11 M_ID2_00001 N3 N 0 2.780 -2.993 1.364 12 M_ID2_00001 O4 O 0 1.508 -1.486 2.417 13 M_ID2_00001 I I 0 0.000 0.000 0.000 14 M_ID2_00001 "C2'" C 0 2.099 -4.272 -3.171 15 M_ID2_00001 "C3'" C 0 2.850 -4.283 -4.536 16 M_ID2_00001 "O3'" O 0 3.650 -5.480 -4.549 17 M_ID2_00001 H6 H 0 1.477 -1.823 -2.014 18 M_ID2_00001 "HO5'" H 0 1.855 -0.654 -5.258 19 M_ID2_00001 "H5'1" H 0 3.473 -1.985 -6.178 20 M_ID2_00001 "H5'2" H 0 4.078 -0.974 -4.822 21 M_ID2_00001 "H4'" H 0 4.838 -3.374 -4.749 22 M_ID2_00001 "H1'" H 0 3.875 -4.645 -1.975 23 M_ID2_00001 HN3 H 0 3.111 -3.331 2.245 24 M_ID2_00001 "H2'1" H 0 1.742 -5.276 -2.897 25 M_ID2_00001 "H2'2" H 0 1.251 -3.571 -3.181 26 M_ID2_00001 "H3'" H 0 2.181 -4.156 -5.400 27 M_ID2_00001 "HO3'" H 0 4.130 -5.532 -5.367 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ID2_00001 C2 O2 DOUB 1 M_ID2_00001 C2 N1 SING 2 M_ID2_00001 C2 N3 SING 3 M_ID2_00001 C4 C5 SING 4 M_ID2_00001 C4 N3 SING 5 M_ID2_00001 C4 O4 DOUB 6 M_ID2_00001 C5 C6 DOUB 7 M_ID2_00001 C5 I SING 8 M_ID2_00001 C6 N1 SING 9 M_ID2_00001 C6 H6 SING 10 M_ID2_00001 "O5'" "C5'" SING 11 M_ID2_00001 "O5'" "HO5'" SING 12 M_ID2_00001 "C5'" "C4'" SING 13 M_ID2_00001 "C5'" "H5'1" SING 14 M_ID2_00001 "C5'" "H5'2" SING 15 M_ID2_00001 "C4'" "O4'" SING 16 M_ID2_00001 "C4'" "C3'" SING 17 M_ID2_00001 "C4'" "H4'" SING 18 M_ID2_00001 "O4'" "C1'" SING 19 M_ID2_00001 "C1'" N1 SING 20 M_ID2_00001 "C1'" "C2'" SING 21 M_ID2_00001 "C1'" "H1'" SING 22 M_ID2_00001 N3 HN3 SING 23 M_ID2_00001 "C2'" "C3'" SING 24 M_ID2_00001 "C2'" "H2'1" SING 25 M_ID2_00001 "C2'" "H2'2" SING 26 M_ID2_00001 "C3'" "O3'" SING 27 M_ID2_00001 "C3'" "H3'" SING 28 M_ID2_00001 "O3'" "HO3'" SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ID2_00001 SMILES 'c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)I' M_ID2_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I' M_ID2_00001 InChI ;InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 ; M_ID2_00001 InChIKey XQFRJNBWHJMXHO-RRKCRQDMSA-N # _pdbx_chem_comp_model_audit.model_id M_ID2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ID3_00001 # _pdbx_chem_comp_model.id M_ID3_00001 _pdbx_chem_comp_model.comp_id ID3 # _pdbx_chem_comp_model_reference.model_id M_ID3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TABXUP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ID3_00001 experiment_temperature 295.0 M_ID3_00001 publication_doi 10.1002/anie.199006621 M_ID3_00001 r_factor 5.6 M_ID3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ID3_00001 C1 C 0 7.142 1.634 3.709 1 M_ID3_00001 O1 O 0 6.690 -1.685 -0.354 2 M_ID3_00001 C2 C 0 7.459 2.578 4.860 3 M_ID3_00001 C3 C 0 7.405 2.013 6.168 4 M_ID3_00001 C4 C 0 8.404 0.849 6.306 5 M_ID3_00001 C5 C 0 8.410 -0.049 5.104 6 M_ID3_00001 C6 C 0 7.817 0.271 3.926 7 M_ID3_00001 C7 C 0 7.854 -0.723 2.869 8 M_ID3_00001 C8 C 0 7.233 -0.728 1.682 9 M_ID3_00001 C9 C 0 7.313 -1.805 0.715 10 M_ID3_00001 C16 C 0 7.694 2.333 2.444 11 M_ID3_00001 C17 C 0 5.618 1.484 3.576 12 M_ID3_00001 C18 C 0 9.144 -1.351 5.370 13 M_ID3_00001 C19 C 0 8.098 -3.050 0.939 14 M_ID3_00001 H2 H 0 8.475 2.980 4.707 15 M_ID3_00001 H2A H 0 6.777 3.442 4.803 16 M_ID3_00001 H3 H 0 7.565 2.776 6.912 17 M_ID3_00001 H4 H 0 8.184 0.275 7.200 18 M_ID3_00001 H7 H 0 8.460 -1.608 3.068 19 M_ID3_00001 H8 H 0 6.639 0.150 1.419 20 M_ID3_00001 H16 H 0 7.212 3.291 2.282 21 M_ID3_00001 H16A H 0 7.526 1.712 1.563 22 M_ID3_00001 H16B H 0 8.775 2.484 2.521 23 M_ID3_00001 H17 H 0 5.358 0.835 2.742 24 M_ID3_00001 H17A H 0 5.203 1.037 4.477 25 M_ID3_00001 H17B H 0 5.133 2.439 3.423 26 M_ID3_00001 H18 H 0 9.515 -1.385 6.376 27 M_ID3_00001 H18A H 0 9.967 -1.468 4.679 28 M_ID3_00001 H18B H 0 8.474 -2.207 5.225 29 M_ID3_00001 H19 H 0 9.148 -2.807 1.074 30 M_ID3_00001 H19A H 0 7.746 -3.568 1.812 31 M_ID3_00001 H19B H 0 8.003 -3.710 0.077 32 M_ID3_00001 H3A H 0 6.378 1.629 6.308 33 M_ID3_00001 H4A H 0 9.416 1.263 6.443 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ID3_00001 C2 C1 SING 1 M_ID3_00001 C16 C1 SING 2 M_ID3_00001 C1 C6 SING 3 M_ID3_00001 C1 C17 SING 4 M_ID3_00001 C9 O1 DOUB 5 M_ID3_00001 C3 C2 SING 6 M_ID3_00001 C2 H2 SING 7 M_ID3_00001 C2 H2A SING 8 M_ID3_00001 C3 C4 SING 9 M_ID3_00001 C3 H3 SING 10 M_ID3_00001 C4 C5 SING 11 M_ID3_00001 C4 H4 SING 12 M_ID3_00001 C5 C6 DOUB 13 M_ID3_00001 C5 C18 SING 14 M_ID3_00001 C6 C7 SING 15 M_ID3_00001 C7 C8 DOUB 16 M_ID3_00001 C7 H7 SING 17 M_ID3_00001 C8 C9 SING 18 M_ID3_00001 C8 H8 SING 19 M_ID3_00001 C9 C19 SING 20 M_ID3_00001 C16 H16 SING 21 M_ID3_00001 C16 H16A SING 22 M_ID3_00001 C16 H16B SING 23 M_ID3_00001 C17 H17 SING 24 M_ID3_00001 C17 H17A SING 25 M_ID3_00001 C17 H17B SING 26 M_ID3_00001 C18 H18 SING 27 M_ID3_00001 C18 H18A SING 28 M_ID3_00001 C18 H18B SING 29 M_ID3_00001 C19 H19 SING 30 M_ID3_00001 C19 H19A SING 31 M_ID3_00001 C19 H19B SING 32 M_ID3_00001 C3 H3A SING 33 M_ID3_00001 C4 H4A SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ID3_00001 SMILES 'CC1=C(C(CCC1)(C)C)C=CC(=O)C' M_ID3_00001 SMILES_CANONICAL 'CC1=C(C(CCC1)(C)C)/C=C/C(=O)C' M_ID3_00001 InChI 'InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+' M_ID3_00001 InChIKey PSQYTAPXSHCGMF-BQYQJAHWSA-N # _pdbx_chem_comp_model_audit.model_id M_ID3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ID8_00001 # _pdbx_chem_comp_model.id M_ID8_00001 _pdbx_chem_comp_model.comp_id ID8 # _pdbx_chem_comp_model_reference.model_id M_ID8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EXAQOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ID8_00001 experiment_temperature 295.0 M_ID8_00001 publication_doi 10.1021/cg200429j M_ID8_00001 r_factor 0.6 M_ID8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ID8_00001 O16 O 0 0.892 11.563 5.803 1 M_ID8_00001 C14 C 0 1.148 12.733 5.506 2 M_ID8_00001 O15 O 0 0.838 13.722 6.322 3 M_ID8_00001 C13 C 0 1.807 13.136 4.255 4 M_ID8_00001 C12 C 0 2.109 14.485 4.038 5 M_ID8_00001 C11 C 0 2.761 14.901 2.899 6 M_ID8_00001 C10 C 0 3.160 13.954 1.966 7 M_ID8_00001 C9 C 0 2.877 12.620 2.140 8 M_ID8_00001 C8 C 0 2.202 12.168 3.293 9 M_ID8_00001 N7 N 0 1.964 10.839 3.504 10 M_ID8_00001 C6 C 0 2.187 9.770 2.596 11 M_ID8_00001 C1 C 0 2.763 8.589 3.074 12 M_ID8_00001 C17 C 0 3.237 8.485 4.506 13 M_ID8_00001 C5 C 0 1.783 9.888 1.283 14 M_ID8_00001 C4 C 0 1.985 8.836 0.412 15 M_ID8_00001 C3 C 0 2.560 7.668 0.874 16 M_ID8_00001 C2 C 0 2.940 7.514 2.187 17 M_ID8_00001 C18 C 0 3.564 6.223 2.657 18 M_ID8_00001 H15 H 0 0.417 13.351 7.116 19 M_ID8_00001 H12 H 0 1.827 15.135 4.697 20 M_ID8_00001 H11 H 0 2.946 15.841 2.741 21 M_ID8_00001 H10 H 0 3.604 14.211 1.142 22 M_ID8_00001 H9 H 0 3.152 11.975 1.497 23 M_ID8_00001 H7 H 0 1.793 10.639 4.378 24 M_ID8_00001 H5 H 0 1.379 10.713 0.997 25 M_ID8_00001 H171 H 0 2.536 8.102 5.051 26 M_ID8_00001 H172 H 0 3.455 9.361 4.836 27 M_ID8_00001 H173 H 0 4.018 7.923 4.545 28 M_ID8_00001 H4 H 0 1.696 8.917 -0.475 29 M_ID8_00001 H3 H 0 2.678 6.955 0.300 30 M_ID8_00001 H181 H 0 4.423 6.402 3.031 31 M_ID8_00001 H182 H 0 3.023 5.835 3.300 32 M_ID8_00001 H183 H 0 3.658 5.616 1.904 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ID8_00001 O16 C14 DOUB 1 M_ID8_00001 C14 O15 SING 2 M_ID8_00001 C14 C13 SING 3 M_ID8_00001 C13 C12 SING 4 M_ID8_00001 C13 C8 DOUB 5 M_ID8_00001 C12 C11 DOUB 6 M_ID8_00001 C11 C10 SING 7 M_ID8_00001 C10 C9 DOUB 8 M_ID8_00001 C9 C8 SING 9 M_ID8_00001 C8 N7 SING 10 M_ID8_00001 N7 C6 SING 11 M_ID8_00001 C6 C1 SING 12 M_ID8_00001 C6 C5 DOUB 13 M_ID8_00001 C1 C17 SING 14 M_ID8_00001 C1 C2 DOUB 15 M_ID8_00001 C5 C4 SING 16 M_ID8_00001 C4 C3 DOUB 17 M_ID8_00001 C3 C2 SING 18 M_ID8_00001 C2 C18 SING 19 M_ID8_00001 O15 H15 SING 20 M_ID8_00001 C12 H12 SING 21 M_ID8_00001 C11 H11 SING 22 M_ID8_00001 C10 H10 SING 23 M_ID8_00001 C9 H9 SING 24 M_ID8_00001 N7 H7 SING 25 M_ID8_00001 C5 H5 SING 26 M_ID8_00001 C17 H171 SING 27 M_ID8_00001 C17 H172 SING 28 M_ID8_00001 C17 H173 SING 29 M_ID8_00001 C4 H4 SING 30 M_ID8_00001 C3 H3 SING 31 M_ID8_00001 C18 H181 SING 32 M_ID8_00001 C18 H182 SING 33 M_ID8_00001 C18 H183 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ID8_00001 SMILES 'Cc1cccc(c1C)Nc2ccccc2C(=O)O' M_ID8_00001 SMILES_CANONICAL 'Cc1cccc(c1C)Nc2ccccc2C(=O)O' M_ID8_00001 InChI ;InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) ; M_ID8_00001 InChIKey HYYBABOKPJLUIN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ID8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IDM_00001 # _pdbx_chem_comp_model.id M_IDM_00001 _pdbx_chem_comp_model.comp_id IDM # _pdbx_chem_comp_model_reference.model_id M_IDM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QIBLIY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IDM_00001 experiment_temperature 90.0 M_IDM_00001 publication_doi 10.1021/ol400729v M_IDM_00001 r_factor 1.7 M_IDM_00001 all_atoms_have_sites Y M_IDM_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IDM_00001 N1 N 0 3.506 4.500 2.058 1 M_IDM_00001 C2 C 0 4.212 4.892 3.304 2 M_IDM_00001 C3 C 0 5.485 4.045 3.263 3 M_IDM_00001 C4A C 0 5.691 3.843 1.786 4 M_IDM_00001 C4 C 0 6.796 3.420 1.058 5 M_IDM_00001 C5 C 0 6.710 3.291 -0.323 6 M_IDM_00001 C6 C 0 5.519 3.585 -0.976 7 M_IDM_00001 C7 C 0 4.413 4.007 -0.248 8 M_IDM_00001 C7A C 0 4.498 4.137 1.134 9 M_IDM_00001 HN1 H 0 2.811 5.138 1.707 10 M_IDM_00001 H21 H 0 4.427 5.859 3.302 11 M_IDM_00001 H22 H 0 3.668 4.681 4.103 12 M_IDM_00001 H31 H 0 6.249 4.525 3.670 13 M_IDM_00001 H32 H 0 5.357 3.181 3.730 14 M_IDM_00001 H4 H 0 7.610 3.220 1.504 15 M_IDM_00001 H5 H 0 7.466 3.002 -0.821 16 M_IDM_00001 H6 H 0 5.460 3.497 -1.920 17 M_IDM_00001 H7 H 0 3.599 4.208 -0.694 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IDM_00001 N1 C2 SING 1 M_IDM_00001 N1 C7A SING 2 M_IDM_00001 N1 HN1 SING 3 M_IDM_00001 C2 C3 SING 4 M_IDM_00001 C2 H21 SING 5 M_IDM_00001 C2 H22 SING 6 M_IDM_00001 C3 C4A SING 7 M_IDM_00001 C3 H31 SING 8 M_IDM_00001 C3 H32 SING 9 M_IDM_00001 C4A C4 DOUB 10 M_IDM_00001 C4A C7A SING 11 M_IDM_00001 C4 C5 SING 12 M_IDM_00001 C4 H4 SING 13 M_IDM_00001 C5 C6 DOUB 14 M_IDM_00001 C5 H5 SING 15 M_IDM_00001 C6 C7 SING 16 M_IDM_00001 C6 H6 SING 17 M_IDM_00001 C7 C7A DOUB 18 M_IDM_00001 C7 H7 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IDM_00001 SMILES 'c1ccc2c(c1)CCN2' M_IDM_00001 SMILES_CANONICAL 'c1ccc2c(c1)CCN2' M_IDM_00001 InChI 'InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2' M_IDM_00001 InChIKey LPAGFVYQRIESJQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IDM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IEJ_00001 # _pdbx_chem_comp_model.id M_IEJ_00001 _pdbx_chem_comp_model.comp_id IEJ # _pdbx_chem_comp_model_reference.model_id M_IEJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZULS02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IEJ_00001 experiment_temperature 299.0 M_IEJ_00001 publication_doi 10.1107/S1600536809033686 M_IEJ_00001 r_factor 3.88 M_IEJ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IEJ_00001 OAB O 0 3.846 1.890 2.263 1 M_IEJ_00001 SAD S 0 2.490 2.344 2.383 2 M_IEJ_00001 OAE O 0 2.230 3.748 2.340 3 M_IEJ_00001 NAC N 0 1.693 1.668 1.188 4 M_IEJ_00001 CAG C 0 1.879 1.722 3.924 5 M_IEJ_00001 CAF C 0 0.578 1.985 4.356 6 M_IEJ_00001 CAH C 0 2.764 0.973 4.691 7 M_IEJ_00001 CAK C 0 2.366 0.484 5.922 8 M_IEJ_00001 CAJ C 0 1.096 0.739 6.369 9 M_IEJ_00001 C C 0 -0.438 2.751 3.568 10 M_IEJ_00001 CAI C 0 0.220 1.472 5.602 11 M_IEJ_00001 HAC1 H 0 1.966 0.904 0.969 12 M_IEJ_00001 HAC2 H 0 0.952 2.003 0.978 13 M_IEJ_00001 HAH H 0 3.622 0.801 4.376 14 M_IEJ_00001 HAI H 0 -0.637 1.630 5.925 15 M_IEJ_00001 HC1 H 0 -1.238 2.855 4.089 16 M_IEJ_00001 HC2 H 0 -0.086 3.616 3.347 17 M_IEJ_00001 HC3 H 0 -0.642 2.274 2.760 18 M_IEJ_00001 HAK H 0 2.955 -0.013 6.442 19 M_IEJ_00001 HAJ H 0 0.823 0.414 7.197 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IEJ_00001 OAB SAD DOUB 1 M_IEJ_00001 SAD OAE DOUB 2 M_IEJ_00001 SAD NAC SING 3 M_IEJ_00001 SAD CAG SING 4 M_IEJ_00001 CAG CAF SING 5 M_IEJ_00001 CAG CAH DOUB 6 M_IEJ_00001 CAF CAI DOUB 7 M_IEJ_00001 CAF C SING 8 M_IEJ_00001 CAH CAK SING 9 M_IEJ_00001 CAK CAJ DOUB 10 M_IEJ_00001 CAJ CAI SING 11 M_IEJ_00001 NAC HAC1 SING 12 M_IEJ_00001 NAC HAC2 SING 13 M_IEJ_00001 CAH HAH SING 14 M_IEJ_00001 CAI HAI SING 15 M_IEJ_00001 C HC1 SING 16 M_IEJ_00001 C HC2 SING 17 M_IEJ_00001 C HC3 SING 18 M_IEJ_00001 CAK HAK SING 19 M_IEJ_00001 CAJ HAJ SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IEJ_00001 SMILES 'Cc1ccccc1S(=O)(=O)N' M_IEJ_00001 SMILES_CANONICAL 'Cc1ccccc1S(=O)(=O)N' M_IEJ_00001 InChI 'InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)' M_IEJ_00001 InChIKey YCMLQMDWSXFTIF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IEJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IHB_00001 # _pdbx_chem_comp_model.id M_IHB_00001 _pdbx_chem_comp_model.comp_id IHB # _pdbx_chem_comp_model_reference.model_id M_IHB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GAPVEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IHB_00001 experiment_temperature 295.0 M_IHB_00001 publication_doi 10.1039/p29880000265 M_IHB_00001 r_factor 2.1 M_IHB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IHB_00001 C1 C 0 -2.717 3.831 1.477 1 M_IHB_00001 C2 C 0 -1.873 4.763 0.907 2 M_IHB_00001 C3 C 0 -2.243 6.095 0.838 3 M_IHB_00001 I3 I 0 -0.941 7.476 -0.031 4 M_IHB_00001 C4 C 0 -3.458 6.503 1.336 5 M_IHB_00001 O4 O 0 -3.806 7.817 1.277 6 M_IHB_00001 C5 C 0 -4.318 5.561 1.941 7 M_IHB_00001 C6 C 0 -3.944 4.236 1.979 8 M_IHB_00001 C7 C 0 -2.273 2.411 1.510 9 M_IHB_00001 O1 O 0 -1.243 2.014 1.056 10 M_IHB_00001 O2 O 0 -3.133 1.606 2.138 11 M_IHB_00001 H2 H 0 -0.990 4.492 0.604 12 M_IHB_00001 HO4 H 0 -4.534 8.025 1.770 13 M_IHB_00001 H5 H 0 -5.231 5.807 2.175 14 M_IHB_00001 H6 H 0 -4.562 3.575 2.349 15 M_IHB_00001 HO2 H 0 -2.928 0.791 1.720 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IHB_00001 C1 C2 DOUB 1 M_IHB_00001 C1 C6 SING 2 M_IHB_00001 C1 C7 SING 3 M_IHB_00001 C2 C3 SING 4 M_IHB_00001 C2 H2 SING 5 M_IHB_00001 C3 I3 SING 6 M_IHB_00001 C3 C4 DOUB 7 M_IHB_00001 C4 O4 SING 8 M_IHB_00001 C4 C5 SING 9 M_IHB_00001 O4 HO4 SING 10 M_IHB_00001 C5 C6 DOUB 11 M_IHB_00001 C5 H5 SING 12 M_IHB_00001 C6 H6 SING 13 M_IHB_00001 C7 O1 DOUB 14 M_IHB_00001 C7 O2 SING 15 M_IHB_00001 O2 HO2 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IHB_00001 SMILES 'c1cc(c(cc1C(=O)O)I)O' M_IHB_00001 SMILES_CANONICAL 'c1cc(c(cc1C(=O)O)I)O' M_IHB_00001 InChI 'InChI=1S/C7H5IO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)' M_IHB_00001 InChIKey BJZXBZGGLXHODK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IHB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IMD_00001 # _pdbx_chem_comp_model.id M_IMD_00001 _pdbx_chem_comp_model.comp_id IMD # _pdbx_chem_comp_model_reference.model_id M_IMD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FICYOG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IMD_00001 experiment_temperature 223.0 M_IMD_00001 publication_doi 10.1107/S1600536805004770 M_IMD_00001 r_factor 1.83 M_IMD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IMD_00001 N1 N 0 -1.525 1.013 7.744 1 M_IMD_00001 C2 C 0 -0.276 1.314 7.918 2 M_IMD_00001 N3 N 1 0.394 0.191 7.999 3 M_IMD_00001 C4 C 0 -0.467 -0.855 7.871 4 M_IMD_00001 C5 C 0 -1.666 -0.336 7.710 5 M_IMD_00001 HN1 H 0 -2.173 1.588 7.660 6 M_IMD_00001 H2 H 0 0.083 2.181 7.976 7 M_IMD_00001 HN3 H 0 1.254 0.124 8.117 8 M_IMD_00001 H4 H 0 -0.249 -1.769 7.892 9 M_IMD_00001 H5 H 0 -2.470 -0.810 7.595 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IMD_00001 N1 C2 SING 1 M_IMD_00001 N1 C5 SING 2 M_IMD_00001 N1 HN1 SING 3 M_IMD_00001 C2 N3 DOUB 4 M_IMD_00001 C2 H2 SING 5 M_IMD_00001 N3 C4 SING 6 M_IMD_00001 N3 HN3 SING 7 M_IMD_00001 C4 C5 DOUB 8 M_IMD_00001 C4 H4 SING 9 M_IMD_00001 C5 H5 SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IMD_00001 SMILES 'c1c[nH+]c[nH]1' M_IMD_00001 SMILES_CANONICAL 'c1c[nH+]c[nH]1' M_IMD_00001 InChI 'InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1' M_IMD_00001 InChIKey RAXXELZNTBOGNW-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_IMD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IMM_00001 # _pdbx_chem_comp_model.id M_IMM_00001 _pdbx_chem_comp_model.comp_id IMM # _pdbx_chem_comp_model_reference.model_id M_IMM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HIFYIE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IMM_00001 experiment_temperature 295.0 M_IMM_00001 publication_doi 10.1107/S0108270195010468 M_IMM_00001 r_factor 3.35 M_IMM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IMM_00001 N1 N 0 -2.697 -2.736 5.011 1 M_IMM_00001 C2 C 0 -3.945 -2.074 5.128 2 M_IMM_00001 C3 C 0 -4.554 -2.490 6.251 3 M_IMM_00001 C4 C 0 -3.714 -3.463 6.908 4 M_IMM_00001 C5 C 0 -3.869 -4.233 8.050 5 M_IMM_00001 C6 C 0 -2.855 -5.114 8.402 6 M_IMM_00001 C7 C 0 -1.710 -5.227 7.617 7 M_IMM_00001 C8 C 0 -1.544 -4.467 6.483 8 M_IMM_00001 C9 C 0 -2.539 -3.593 6.146 9 M_IMM_00001 C10 C 0 -1.667 -2.504 4.117 10 M_IMM_00001 C11 C 0 -1.978 -2.085 2.728 11 M_IMM_00001 C12 C 0 -2.984 -2.697 1.981 12 M_IMM_00001 C13 C 0 -3.125 -2.427 0.638 13 M_IMM_00001 C14 C 0 -2.270 -1.525 0.034 14 M_IMM_00001 C15 C 0 -1.283 -0.900 0.764 15 M_IMM_00001 C16 C 0 -1.125 -1.192 2.096 16 M_IMM_00001 C17 C 0 -4.424 -1.016 4.201 17 M_IMM_00001 C18 C 0 -5.897 -2.019 6.743 18 M_IMM_00001 C19 C 0 -7.044 -2.605 6.002 19 M_IMM_00001 C20 C 0 -2.022 -6.648 10.021 20 M_IMM_00001 O1 O 0 -0.504 -2.690 4.429 21 M_IMM_00001 O2 O 0 -3.082 -5.840 9.548 22 M_IMM_00001 O3 O 0 -6.978 -3.471 5.188 23 M_IMM_00001 O4 O 0 -8.199 -2.046 6.341 24 M_IMM_00001 I1 I 0 -2.403 -1.195 -2.029 25 M_IMM_00001 H5 H 0 -4.636 -4.161 8.569 26 M_IMM_00001 H7 H 0 -1.044 -5.827 7.866 27 M_IMM_00001 H8 H 0 -0.779 -4.546 5.960 28 M_IMM_00001 H12 H 0 -3.565 -3.295 2.393 29 M_IMM_00001 H13 H 0 -3.789 -2.848 0.140 30 M_IMM_00001 H15 H 0 -0.722 -0.280 0.354 31 M_IMM_00001 H16 H 0 -0.441 -0.787 2.579 32 M_IMM_00001 H171 H 0 -4.845 -1.424 3.441 33 M_IMM_00001 H172 H 0 -5.057 -0.455 4.653 34 M_IMM_00001 H173 H 0 -3.679 -0.486 3.908 35 M_IMM_00001 H181 H 0 -5.984 -2.244 7.682 36 M_IMM_00001 H182 H 0 -5.938 -1.052 6.668 37 M_IMM_00001 H201 H 0 -1.778 -7.285 9.345 38 M_IMM_00001 H202 H 0 -1.265 -6.095 10.228 39 M_IMM_00001 H203 H 0 -2.304 -7.114 10.812 40 M_IMM_00001 HO4 H 0 -8.803 -2.370 5.889 41 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IMM_00001 N1 C2 SING 1 M_IMM_00001 N1 C9 SING 2 M_IMM_00001 N1 C10 SING 3 M_IMM_00001 C2 C3 DOUB 4 M_IMM_00001 C2 C17 SING 5 M_IMM_00001 C3 C4 SING 6 M_IMM_00001 C3 C18 SING 7 M_IMM_00001 C4 C5 DOUB 8 M_IMM_00001 C4 C9 SING 9 M_IMM_00001 C5 C6 SING 10 M_IMM_00001 C5 H5 SING 11 M_IMM_00001 C6 C7 DOUB 12 M_IMM_00001 C6 O2 SING 13 M_IMM_00001 C7 C8 SING 14 M_IMM_00001 C7 H7 SING 15 M_IMM_00001 C8 C9 DOUB 16 M_IMM_00001 C8 H8 SING 17 M_IMM_00001 C10 C11 SING 18 M_IMM_00001 C10 O1 DOUB 19 M_IMM_00001 C11 C12 DOUB 20 M_IMM_00001 C11 C16 SING 21 M_IMM_00001 C12 C13 SING 22 M_IMM_00001 C12 H12 SING 23 M_IMM_00001 C13 C14 DOUB 24 M_IMM_00001 C13 H13 SING 25 M_IMM_00001 C14 C15 SING 26 M_IMM_00001 C14 I1 SING 27 M_IMM_00001 C15 C16 DOUB 28 M_IMM_00001 C15 H15 SING 29 M_IMM_00001 C16 H16 SING 30 M_IMM_00001 C17 H171 SING 31 M_IMM_00001 C17 H172 SING 32 M_IMM_00001 C17 H173 SING 33 M_IMM_00001 C18 C19 SING 34 M_IMM_00001 C18 H181 SING 35 M_IMM_00001 C18 H182 SING 36 M_IMM_00001 C19 O3 DOUB 37 M_IMM_00001 C19 O4 SING 38 M_IMM_00001 C20 O2 SING 39 M_IMM_00001 C20 H201 SING 40 M_IMM_00001 C20 H202 SING 41 M_IMM_00001 C20 H203 SING 42 M_IMM_00001 O4 HO4 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IMM_00001 SMILES 'Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)I)OC)CC(=O)O' M_IMM_00001 SMILES_CANONICAL 'Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)I)OC)CC(=O)O' M_IMM_00001 InChI ;InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) ; M_IMM_00001 InChIKey CXBFZYKAVCAPSV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IMM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IMN_00001 # _pdbx_chem_comp_model.id M_IMN_00001 _pdbx_chem_comp_model.comp_id IMN # _pdbx_chem_comp_model_reference.model_id M_IMN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SESKUY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IMN_00001 experiment_temperature 293.0 M_IMN_00001 publication_doi 10.1039/c3ce40367j M_IMN_00001 r_factor 2.91 M_IMN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IMN_00001 C C 0 11.438 1.708 24.754 1 M_IMN_00001 C1 C 0 10.172 1.638 25.344 2 M_IMN_00001 C2 C 0 9.830 2.465 26.430 3 M_IMN_00001 C3 C 0 10.783 3.346 26.892 4 M_IMN_00001 C4 C 0 12.059 3.391 26.307 5 M_IMN_00001 C5 C 0 12.405 2.572 25.245 6 M_IMN_00001 C6 C 0 11.658 5.136 28.218 7 M_IMN_00001 C7 C 0 9.425 0.619 24.658 8 M_IMN_00001 C8 C 0 10.223 0.071 23.703 9 M_IMN_00001 C9 C 0 12.580 0.383 22.923 10 M_IMN_00001 C10 C 0 12.418 0.102 21.469 11 M_IMN_00001 C11 C 0 11.475 0.826 20.746 12 M_IMN_00001 C12 C 0 11.365 0.651 19.382 13 M_IMN_00001 C13 C 0 12.225 -0.219 18.737 14 M_IMN_00001 C14 C 0 13.185 -0.942 19.431 15 M_IMN_00001 C15 C 0 13.265 -0.784 20.806 16 M_IMN_00001 C16 C 0 9.898 -0.985 22.705 17 M_IMN_00001 C17 C 0 8.020 0.255 24.998 18 M_IMN_00001 C18 C 0 7.059 1.303 24.506 19 M_IMN_00001 N N 0 11.469 0.748 23.711 20 M_IMN_00001 O O 0 10.603 4.211 27.944 21 M_IMN_00001 O1 O 0 13.681 0.228 23.419 22 M_IMN_00001 O2 O 0 7.117 1.781 23.387 23 M_IMN_00001 O3 O 0 6.176 1.665 25.410 24 M_IMN_00001 CL CL 0 12.132 -0.374 17.006 25 M_IMN_00001 H2 H 0 8.969 2.417 26.830 26 M_IMN_00001 H4 H 0 12.702 4.001 26.649 27 M_IMN_00001 H5 H 0 13.276 2.601 24.866 28 M_IMN_00001 H61 H 0 11.375 5.757 28.921 29 M_IMN_00001 H62 H 0 12.454 4.644 28.517 30 M_IMN_00001 H63 H 0 11.871 5.637 27.403 31 M_IMN_00001 H11 H 0 10.905 1.442 21.193 32 M_IMN_00001 H12 H 0 10.705 1.125 18.891 33 M_IMN_00001 H14 H 0 13.773 -1.532 18.975 34 M_IMN_00001 H15 H 0 13.901 -1.285 21.301 35 M_IMN_00001 H161 H 0 10.182 -0.690 21.814 36 M_IMN_00001 H162 H 0 10.368 -1.812 22.939 37 M_IMN_00001 H163 H 0 8.932 -1.147 22.702 38 M_IMN_00001 H171 H 0 7.938 0.157 25.981 39 M_IMN_00001 H172 H 0 7.804 -0.620 24.590 40 M_IMN_00001 HO3 H 0 5.646 2.305 25.043 41 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IMN_00001 C C1 DOUB 1 M_IMN_00001 C C5 SING 2 M_IMN_00001 C N SING 3 M_IMN_00001 C1 C2 SING 4 M_IMN_00001 C1 C7 SING 5 M_IMN_00001 C2 C3 DOUB 6 M_IMN_00001 C2 H2 SING 7 M_IMN_00001 C3 C4 SING 8 M_IMN_00001 C3 O SING 9 M_IMN_00001 C4 C5 DOUB 10 M_IMN_00001 C4 H4 SING 11 M_IMN_00001 C5 H5 SING 12 M_IMN_00001 C6 O SING 13 M_IMN_00001 C6 H61 SING 14 M_IMN_00001 C6 H62 SING 15 M_IMN_00001 C6 H63 SING 16 M_IMN_00001 C7 C8 DOUB 17 M_IMN_00001 C7 C17 SING 18 M_IMN_00001 C8 C16 SING 19 M_IMN_00001 C8 N SING 20 M_IMN_00001 C9 C10 SING 21 M_IMN_00001 C9 N SING 22 M_IMN_00001 C9 O1 DOUB 23 M_IMN_00001 C10 C11 DOUB 24 M_IMN_00001 C10 C15 SING 25 M_IMN_00001 C11 C12 SING 26 M_IMN_00001 C11 H11 SING 27 M_IMN_00001 C12 C13 DOUB 28 M_IMN_00001 C12 H12 SING 29 M_IMN_00001 C13 C14 SING 30 M_IMN_00001 C13 CL SING 31 M_IMN_00001 C14 C15 DOUB 32 M_IMN_00001 C14 H14 SING 33 M_IMN_00001 C15 H15 SING 34 M_IMN_00001 C16 H161 SING 35 M_IMN_00001 C16 H162 SING 36 M_IMN_00001 C16 H163 SING 37 M_IMN_00001 C17 C18 SING 38 M_IMN_00001 C17 H171 SING 39 M_IMN_00001 C17 H172 SING 40 M_IMN_00001 C18 O2 DOUB 41 M_IMN_00001 C18 O3 SING 42 M_IMN_00001 O3 HO3 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IMN_00001 SMILES 'Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O' M_IMN_00001 SMILES_CANONICAL 'Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O' M_IMN_00001 InChI ;InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) ; M_IMN_00001 InChIKey CGIGDMFJXJATDK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IMN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IMP_00001 # _pdbx_chem_comp_model.id M_IMP_00001 _pdbx_chem_comp_model.comp_id IMP # _pdbx_chem_comp_model_reference.model_id M_IMP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LIRQUY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IMP_00001 experiment_temperature 295.0 M_IMP_00001 publication_doi 10.1023/A:1009536500377 M_IMP_00001 r_factor 3.67 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IMP_00001 P P 0 1.188 1.373 2.918 1 M_IMP_00001 O1P O 0 1.556 2.810 2.990 2 M_IMP_00001 O2P O 0 2.092 0.497 3.673 3 M_IMP_00001 O3P O 0 -0.212 1.178 3.264 4 M_IMP_00001 "O5'" O 0 1.288 0.990 1.416 5 M_IMP_00001 "C5'" C 0 2.505 1.134 0.815 6 M_IMP_00001 "C4'" C 0 2.638 0.519 -0.635 7 M_IMP_00001 "O4'" O 0 2.332 -0.900 -0.548 8 M_IMP_00001 "C3'" C 0 1.578 1.025 -1.688 9 M_IMP_00001 "O3'" O 0 2.165 0.893 -2.815 10 M_IMP_00001 "C2'" C 0 0.511 -0.013 -1.642 11 M_IMP_00001 "O2'" O 0 -0.260 -0.120 -2.770 12 M_IMP_00001 "C1'" C 0 1.189 -1.172 -1.418 13 M_IMP_00001 N9 N 0 0.585 -2.396 -0.731 14 M_IMP_00001 C8 C 0 0.280 -2.468 0.569 15 M_IMP_00001 N7 N 0 -0.470 -3.458 0.966 16 M_IMP_00001 C5 C 0 -0.565 -4.277 -0.128 17 M_IMP_00001 C6 C 0 -1.153 -5.479 -0.670 18 M_IMP_00001 O6 O 0 -1.661 -6.314 0.095 19 M_IMP_00001 N1 N 0 -0.950 -5.777 -1.921 20 M_IMP_00001 C2 C 0 -0.402 -4.952 -2.887 21 M_IMP_00001 N3 N 0 0.153 -3.828 -2.604 22 M_IMP_00001 C4 C 0 0.130 -3.375 -1.368 23 M_IMP_00001 HOP2 H 0 2.770 1.020 4.084 24 M_IMP_00001 HOP3 H 0 -0.608 2.017 3.468 25 M_IMP_00001 "H5'1" H 0 3.176 0.723 1.384 26 M_IMP_00001 "H5'2" H 0 2.709 2.080 0.765 27 M_IMP_00001 "H4'" H 0 3.547 0.650 -0.977 28 M_IMP_00001 "H3'" H 0 1.253 1.934 -1.517 29 M_IMP_00001 "HO3'" H 0 1.584 1.181 -3.510 30 M_IMP_00001 "H2'" H 0 -0.073 0.166 -0.875 31 M_IMP_00001 "HO2'" H 0 -0.727 0.694 -2.914 32 M_IMP_00001 "H1'" H 0 1.546 -1.472 -2.281 33 M_IMP_00001 H8 H 0 0.593 -1.833 1.171 34 M_IMP_00001 HN1 H 0 -1.181 -6.566 -2.172 35 M_IMP_00001 H2 H 0 -0.436 -5.223 -3.775 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IMP_00001 P O1P DOUB 1 M_IMP_00001 P O2P SING 2 M_IMP_00001 P O3P SING 3 M_IMP_00001 P "O5'" SING 4 M_IMP_00001 O2P HOP2 SING 5 M_IMP_00001 O3P HOP3 SING 6 M_IMP_00001 "O5'" "C5'" SING 7 M_IMP_00001 "C5'" "C4'" SING 8 M_IMP_00001 "C5'" "H5'1" SING 9 M_IMP_00001 "C5'" "H5'2" SING 10 M_IMP_00001 "C4'" "O4'" SING 11 M_IMP_00001 "C4'" "C3'" SING 12 M_IMP_00001 "C4'" "H4'" SING 13 M_IMP_00001 "O4'" "C1'" SING 14 M_IMP_00001 "C3'" "O3'" SING 15 M_IMP_00001 "C3'" "C2'" SING 16 M_IMP_00001 "C3'" "H3'" SING 17 M_IMP_00001 "O3'" "HO3'" SING 18 M_IMP_00001 "C2'" "O2'" SING 19 M_IMP_00001 "C2'" "C1'" SING 20 M_IMP_00001 "C2'" "H2'" SING 21 M_IMP_00001 "O2'" "HO2'" SING 22 M_IMP_00001 "C1'" N9 SING 23 M_IMP_00001 "C1'" "H1'" SING 24 M_IMP_00001 N9 C8 SING 25 M_IMP_00001 N9 C4 SING 26 M_IMP_00001 C8 N7 DOUB 27 M_IMP_00001 C8 H8 SING 28 M_IMP_00001 N7 C5 SING 29 M_IMP_00001 C5 C6 SING 30 M_IMP_00001 C5 C4 DOUB 31 M_IMP_00001 C6 O6 DOUB 32 M_IMP_00001 C6 N1 SING 33 M_IMP_00001 N1 C2 SING 34 M_IMP_00001 N1 HN1 SING 35 M_IMP_00001 C2 N3 DOUB 36 M_IMP_00001 C2 H2 SING 37 M_IMP_00001 N3 C4 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IMP_00001 SMILES 'c1[nH]c(=O)c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O' M_IMP_00001 SMILES_CANONICAL 'c1[nH]c(=O)c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O' M_IMP_00001 InChI ;InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; M_IMP_00001 InChIKey GRSZFWQUAKGDAV-KQYNXXCUSA-N # _pdbx_chem_comp_model_audit.model_id M_IMP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IMW_00001 # _pdbx_chem_comp_model.id M_IMW_00001 _pdbx_chem_comp_model.comp_id IMW # _pdbx_chem_comp_model_reference.model_id M_IMW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NIDKER # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IMW_00001 experiment_temperature 295.0 M_IMW_00001 publication_doi 10.1208/pt050228 M_IMW_00001 r_factor 7.25 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IMW_00001 CAA C 0 7.366 5.143 5.922 1 M_IMW_00001 CAB C 0 8.407 5.030 5.089 2 M_IMW_00001 CAC C 0 8.255 4.768 3.663 3 M_IMW_00001 CAD C 0 6.889 4.633 3.101 4 M_IMW_00001 CAE C 0 5.846 4.746 3.924 5 M_IMW_00001 CAF C 0 5.998 5.001 5.360 6 M_IMW_00001 CAG C 0 7.495 5.398 7.389 7 M_IMW_00001 CAH C 0 6.752 4.371 1.634 8 M_IMW_00001 CAI C 0 6.819 5.720 0.833 9 M_IMW_00001 OAJ O 0 5.013 5.101 6.078 10 M_IMW_00001 OAK O 0 9.240 4.668 2.945 11 M_IMW_00001 CAL C 0 5.502 3.559 1.249 12 M_IMW_00001 HAB H 0 9.404 5.138 5.491 13 M_IMW_00001 HAE H 0 4.851 4.645 3.516 14 M_IMW_00001 HAG H 0 6.494 5.447 7.842 15 M_IMW_00001 HAGA H 0 8.068 4.583 7.854 16 M_IMW_00001 HAGB H 0 8.018 6.352 7.551 17 M_IMW_00001 HAH H 0 7.625 3.779 1.323 18 M_IMW_00001 HAI H 0 7.786 6.211 1.022 19 M_IMW_00001 HAIA H 0 6.003 6.381 1.158 20 M_IMW_00001 HAIB H 0 6.718 5.514 -0.243 21 M_IMW_00001 HAL H 0 5.480 3.414 0.159 22 M_IMW_00001 HALA H 0 5.533 2.580 1.749 23 M_IMW_00001 HALB H 0 4.600 4.104 1.564 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IMW_00001 CAA CAB DOUB 1 M_IMW_00001 CAA CAF SING 2 M_IMW_00001 CAA CAG SING 3 M_IMW_00001 CAB CAC SING 4 M_IMW_00001 CAC CAD SING 5 M_IMW_00001 CAC OAK DOUB 6 M_IMW_00001 CAD CAE DOUB 7 M_IMW_00001 CAD CAH SING 8 M_IMW_00001 CAE CAF SING 9 M_IMW_00001 CAF OAJ DOUB 10 M_IMW_00001 CAH CAI SING 11 M_IMW_00001 CAH CAL SING 12 M_IMW_00001 CAB HAB SING 13 M_IMW_00001 CAE HAE SING 14 M_IMW_00001 CAG HAG SING 15 M_IMW_00001 CAG HAGA SING 16 M_IMW_00001 CAG HAGB SING 17 M_IMW_00001 CAH HAH SING 18 M_IMW_00001 CAI HAI SING 19 M_IMW_00001 CAI HAIA SING 20 M_IMW_00001 CAI HAIB SING 21 M_IMW_00001 CAL HAL SING 22 M_IMW_00001 CAL HALA SING 23 M_IMW_00001 CAL HALB SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IMW_00001 SMILES 'CC1=CC(=O)C(=CC1=O)C(C)C' M_IMW_00001 SMILES_CANONICAL 'CC1=CC(=O)C(=CC1=O)C(C)C' M_IMW_00001 InChI 'InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3' M_IMW_00001 InChIKey KEQHJBNSCLWCAE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IMW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IND_00001 # _pdbx_chem_comp_model.id M_IND_00001 _pdbx_chem_comp_model.comp_id IND # _pdbx_chem_comp_model_reference.model_id M_IND_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XEMCAV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IND_00001 experiment_temperature 295.0 M_IND_00001 publication_doi None M_IND_00001 r_factor 3.35 M_IND_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IND_00001 N1 N 0 1.740 11.221 2.733 1 M_IND_00001 C2 C 0 0.692 11.703 3.460 2 M_IND_00001 C3 C 0 -0.083 10.690 3.872 3 M_IND_00001 C4 C 0 0.212 8.142 3.541 4 M_IND_00001 C5 C 0 1.046 7.223 2.980 5 M_IND_00001 C6 C 0 2.174 7.619 2.260 6 M_IND_00001 C7 C 0 2.484 8.932 2.113 7 M_IND_00001 C8 C 0 1.656 9.858 2.692 8 M_IND_00001 C9 C 0 0.499 9.488 3.410 9 M_IND_00001 HN1 H 0 2.426 11.723 2.448 10 M_IND_00001 H2 H 0 0.539 12.601 3.644 11 M_IND_00001 H3 H 0 -0.864 10.767 4.372 12 M_IND_00001 H4 H 0 -0.544 7.866 4.008 13 M_IND_00001 H5 H 0 0.861 6.317 3.079 14 M_IND_00001 H6 H 0 2.721 6.974 1.874 15 M_IND_00001 H7 H 0 3.236 9.196 1.633 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IND_00001 N1 C2 SING 1 M_IND_00001 N1 C8 SING 2 M_IND_00001 N1 HN1 SING 3 M_IND_00001 C2 C3 DOUB 4 M_IND_00001 C2 H2 SING 5 M_IND_00001 C3 C9 SING 6 M_IND_00001 C3 H3 SING 7 M_IND_00001 C4 C5 DOUB 8 M_IND_00001 C4 C9 SING 9 M_IND_00001 C4 H4 SING 10 M_IND_00001 C5 C6 SING 11 M_IND_00001 C5 H5 SING 12 M_IND_00001 C6 C7 DOUB 13 M_IND_00001 C6 H6 SING 14 M_IND_00001 C7 C8 SING 15 M_IND_00001 C7 H7 SING 16 M_IND_00001 C8 C9 DOUB 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IND_00001 SMILES 'c1ccc2c(c1)cc[nH]2' M_IND_00001 SMILES_CANONICAL 'c1ccc2c(c1)cc[nH]2' M_IND_00001 InChI 'InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H' M_IND_00001 InChIKey SIKJAQJRHWYJAI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IND_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_INS_00001 # _pdbx_chem_comp_model.id M_INS_00001 _pdbx_chem_comp_model.comp_id INS # _pdbx_chem_comp_model_reference.model_id M_INS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MYINOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_INS_00001 experiment_temperature 180.0 M_INS_00001 publication_doi 10.1107/S1600536806056339 M_INS_00001 r_factor 2.27 M_INS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_INS_00001 C1 C 0 4.837 4.660 4.513 1 M_INS_00001 C2 C 0 4.533 5.927 5.287 2 M_INS_00001 C3 C 0 4.445 5.638 6.763 3 M_INS_00001 C4 C 0 3.377 4.582 7.034 4 M_INS_00001 C5 C 0 3.637 3.299 6.267 5 M_INS_00001 C6 C 0 3.771 3.604 4.791 6 M_INS_00001 O1 O 0 6.128 4.206 4.900 7 M_INS_00001 O2 O 0 5.495 6.948 4.967 8 M_INS_00001 O3 O 0 4.098 6.851 7.450 9 M_INS_00001 O4 O 0 3.342 4.294 8.431 10 M_INS_00001 O5 O 0 2.533 2.404 6.464 11 M_INS_00001 O6 O 0 4.027 2.433 4.019 12 M_INS_00001 H1 H 0 4.843 4.867 3.535 13 M_INS_00001 H2 H 0 3.636 6.255 4.991 14 M_INS_00001 H3 H 0 5.331 5.309 7.093 15 M_INS_00001 H4 H 0 2.488 4.947 6.758 16 M_INS_00001 H5 H 0 4.479 2.873 6.600 17 M_INS_00001 H6 H 0 2.895 3.977 4.484 18 M_INS_00001 HO1 H 0 6.371 3.653 4.314 19 M_INS_00001 HO2 H 0 6.087 7.041 5.528 20 M_INS_00001 HO3 H 0 4.198 6.724 8.224 21 M_INS_00001 HO4 H 0 2.690 4.685 8.774 22 M_INS_00001 HO5 H 0 2.911 1.760 6.793 23 M_INS_00001 HO6 H 0 4.568 2.005 4.335 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_INS_00001 C1 C2 SING 1 M_INS_00001 C1 C6 SING 2 M_INS_00001 C1 O1 SING 3 M_INS_00001 C1 H1 SING 4 M_INS_00001 C2 C3 SING 5 M_INS_00001 C2 O2 SING 6 M_INS_00001 C2 H2 SING 7 M_INS_00001 C3 C4 SING 8 M_INS_00001 C3 O3 SING 9 M_INS_00001 C3 H3 SING 10 M_INS_00001 C4 C5 SING 11 M_INS_00001 C4 O4 SING 12 M_INS_00001 C4 H4 SING 13 M_INS_00001 C5 C6 SING 14 M_INS_00001 C5 O5 SING 15 M_INS_00001 C5 H5 SING 16 M_INS_00001 C6 O6 SING 17 M_INS_00001 C6 H6 SING 18 M_INS_00001 O1 HO1 SING 19 M_INS_00001 O2 HO2 SING 20 M_INS_00001 O3 HO3 SING 21 M_INS_00001 O4 HO4 SING 22 M_INS_00001 O5 HO5 SING 23 M_INS_00001 O6 HO6 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_INS_00001 SMILES 'C1(C(C(C(C(C1O)O)O)O)O)O' M_INS_00001 SMILES_CANONICAL 'C1(C(C(C(C(C1O)O)O)O)O)O' M_INS_00001 InChI 'InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-' M_INS_00001 InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N # _pdbx_chem_comp_model_audit.model_id M_INS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IOH_00001 # _pdbx_chem_comp_model.id M_IOH_00001 _pdbx_chem_comp_model.comp_id IOH # _pdbx_chem_comp_model_reference.model_id M_IOH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUCMAQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IOH_00001 experiment_temperature 100.0 M_IOH_00001 publication_doi 10.1107/S0108768109016966 M_IOH_00001 r_factor 2.0 M_IOH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IOH_00001 CA C 0 4.153 1.761 7.592 1 M_IOH_00001 CB1 C 0 5.022 3.012 7.470 2 M_IOH_00001 CB2 C 0 3.878 1.402 9.054 3 M_IOH_00001 O O 0 4.792 0.620 6.974 4 M_IOH_00001 HA H 0 3.206 1.916 7.057 5 M_IOH_00001 HB11 H 0 5.890 2.900 8.067 6 M_IOH_00001 HB12 H 0 4.474 3.856 7.801 7 M_IOH_00001 HB13 H 0 5.304 3.151 6.459 8 M_IOH_00001 HB21 H 0 4.795 1.280 9.569 9 M_IOH_00001 HB22 H 0 3.317 2.176 9.509 10 M_IOH_00001 HB23 H 0 3.327 0.498 9.097 11 M_IOH_00001 H H 0 4.890 0.820 6.033 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IOH_00001 CA CB1 SING 1 M_IOH_00001 CA CB2 SING 2 M_IOH_00001 CA O SING 3 M_IOH_00001 CA HA SING 4 M_IOH_00001 CB1 HB11 SING 5 M_IOH_00001 CB1 HB12 SING 6 M_IOH_00001 CB1 HB13 SING 7 M_IOH_00001 CB2 HB21 SING 8 M_IOH_00001 CB2 HB22 SING 9 M_IOH_00001 CB2 HB23 SING 10 M_IOH_00001 O H SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IOH_00001 SMILES 'CC(C)O' M_IOH_00001 SMILES_CANONICAL 'CC(C)O' M_IOH_00001 InChI 'InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3' M_IOH_00001 InChIKey KFZMGEQAYNKOFK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IOH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IOL_00001 # _pdbx_chem_comp_model.id M_IOL_00001 _pdbx_chem_comp_model.comp_id IOL # _pdbx_chem_comp_model_reference.model_id M_IOL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WOMGOV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IOL_00001 experiment_temperature 100.0 M_IOL_00001 publication_doi 10.1039/b810643f M_IOL_00001 r_factor 2.36 M_IOL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IOL_00001 C2 C 0 2.432 3.985 22.281 1 M_IOL_00001 C3 C 0 1.973 4.009 20.969 2 M_IOL_00001 C4 C 0 2.748 4.577 19.971 3 M_IOL_00001 O4 O 0 2.363 4.588 18.664 4 M_IOL_00001 C5 C 0 3.968 5.149 20.294 5 M_IOL_00001 C6 C 0 4.433 5.127 21.600 6 M_IOL_00001 C1 C 0 3.665 4.534 22.587 7 M_IOL_00001 I1 I 0 4.408 4.465 24.545 8 M_IOL_00001 H2 H 0 1.901 3.595 22.965 9 M_IOL_00001 H3 H 0 1.126 3.633 20.755 10 M_IOL_00001 HO4 H 0 1.774 4.045 18.556 11 M_IOL_00001 H5 H 0 4.491 5.560 19.615 12 M_IOL_00001 H6 H 0 5.273 5.516 21.816 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IOL_00001 C2 C3 DOUB 1 M_IOL_00001 C2 C1 SING 2 M_IOL_00001 C2 H2 SING 3 M_IOL_00001 C3 C4 SING 4 M_IOL_00001 C3 H3 SING 5 M_IOL_00001 C4 O4 SING 6 M_IOL_00001 C4 C5 DOUB 7 M_IOL_00001 O4 HO4 SING 8 M_IOL_00001 C5 C6 SING 9 M_IOL_00001 C5 H5 SING 10 M_IOL_00001 C6 C1 DOUB 11 M_IOL_00001 C6 H6 SING 12 M_IOL_00001 C1 I1 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IOL_00001 SMILES 'c1cc(ccc1O)I' M_IOL_00001 SMILES_CANONICAL 'c1cc(ccc1O)I' M_IOL_00001 InChI 'InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H' M_IOL_00001 InChIKey VSMDINRNYYEDRN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IOL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IOP_00001 # _pdbx_chem_comp_model.id M_IOP_00001 _pdbx_chem_comp_model.comp_id IOP # _pdbx_chem_comp_model_reference.model_id M_IOP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NOKWUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IOP_00001 experiment_temperature 295.0 M_IOP_00001 publication_doi '10.1016/S0040-4039(97)01072-1' M_IOP_00001 r_factor 3.2 M_IOP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IOP_00001 "C1'" C 0 1.376 3.993 -3.046 1 M_IOP_00001 O1 O 0 2.391 3.873 -3.691 2 M_IOP_00001 O2 O 0 1.217 4.917 -2.132 3 M_IOP_00001 "C2'" C 0 0.184 3.081 -3.143 4 M_IOP_00001 "C3'" C 0 -0.098 2.556 -4.549 5 M_IOP_00001 N1 N 0 -0.178 5.052 -7.281 6 M_IOP_00001 C2 C 0 0.372 3.994 -6.608 7 M_IOP_00001 C3 C 0 -0.383 3.647 -5.534 8 M_IOP_00001 C3A C 0 -1.504 4.547 -5.537 9 M_IOP_00001 C4 C 0 -2.633 4.702 -4.732 10 M_IOP_00001 C5 C 0 -3.523 5.698 -5.019 11 M_IOP_00001 C6 C 0 -3.341 6.560 -6.103 12 M_IOP_00001 C7 C 0 -2.239 6.432 -6.924 13 M_IOP_00001 C7A C 0 -1.328 5.417 -6.638 14 M_IOP_00001 HO2 H 0 2.105 5.657 -2.000 15 M_IOP_00001 "H2'1" H 0 0.438 2.243 -2.604 16 M_IOP_00001 "H2'2" H 0 -0.630 3.548 -2.700 17 M_IOP_00001 "H3'1" H 0 0.690 2.053 -4.841 18 M_IOP_00001 "H3'2" H 0 -0.849 1.953 -4.470 19 M_IOP_00001 HN1 H 0 0.127 5.343 -8.040 20 M_IOP_00001 H2 H 0 1.206 3.592 -6.900 21 M_IOP_00001 H4 H 0 -2.747 4.149 -3.961 22 M_IOP_00001 H5 H 0 -4.395 5.811 -4.483 23 M_IOP_00001 H6 H 0 -3.936 7.176 -6.297 24 M_IOP_00001 H7 H 0 -2.086 7.033 -7.651 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IOP_00001 "C1'" O1 DOUB 1 M_IOP_00001 "C1'" O2 SING 2 M_IOP_00001 "C1'" "C2'" SING 3 M_IOP_00001 O2 HO2 SING 4 M_IOP_00001 "C2'" "C3'" SING 5 M_IOP_00001 "C2'" "H2'1" SING 6 M_IOP_00001 "C2'" "H2'2" SING 7 M_IOP_00001 "C3'" C3 SING 8 M_IOP_00001 "C3'" "H3'1" SING 9 M_IOP_00001 "C3'" "H3'2" SING 10 M_IOP_00001 N1 C2 SING 11 M_IOP_00001 N1 C7A SING 12 M_IOP_00001 N1 HN1 SING 13 M_IOP_00001 C2 C3 DOUB 14 M_IOP_00001 C2 H2 SING 15 M_IOP_00001 C3 C3A SING 16 M_IOP_00001 C3A C4 DOUB 17 M_IOP_00001 C3A C7A SING 18 M_IOP_00001 C4 C5 SING 19 M_IOP_00001 C4 H4 SING 20 M_IOP_00001 C5 C6 DOUB 21 M_IOP_00001 C5 H5 SING 22 M_IOP_00001 C6 C7 SING 23 M_IOP_00001 C6 H6 SING 24 M_IOP_00001 C7 C7A DOUB 25 M_IOP_00001 C7 H7 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IOP_00001 SMILES 'c1ccc2c(c1)c(c[nH]2)CCC(=O)O' M_IOP_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c[nH]2)CCC(=O)O' M_IOP_00001 InChI ;InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) ; M_IOP_00001 InChIKey GOLXRNDWAUTYKT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IOP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IP0_00001 # _pdbx_chem_comp_model.id M_IP0_00001 _pdbx_chem_comp_model.comp_id IP0 # _pdbx_chem_comp_model_reference.model_id M_IP0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JIVSEM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IP0_00001 experiment_temperature 295.0 M_IP0_00001 publication_doi 10.1021/ja00017a028 M_IP0_00001 r_factor 5.1 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IP0_00001 C8 C 0 0.129 -1.471 -8.537 1 M_IP0_00001 C7 C 0 1.526 -1.943 -8.169 2 M_IP0_00001 C9 C 0 2.328 -0.827 -7.606 3 M_IP0_00001 C2 C 0 2.173 -2.651 -9.361 4 M_IP0_00001 C3 C 0 3.197 -2.112 -10.097 5 M_IP0_00001 C4 C 0 3.719 -2.767 -11.184 6 M_IP0_00001 C5 C 0 3.209 -4.001 -11.547 7 M_IP0_00001 C6 C 0 2.198 -4.570 -10.825 8 M_IP0_00001 C1 C 0 1.689 -3.894 -9.746 9 M_IP0_00001 O1 O 0 0.673 -4.487 -9.025 10 M_IP0_00001 H8 H 0 -0.499 -2.293 -8.770 11 M_IP0_00001 H8A H 0 0.153 -0.869 -9.360 12 M_IP0_00001 H8B H 0 -0.302 -0.948 -7.793 13 M_IP0_00001 H7 H 0 1.461 -2.627 -7.408 14 M_IP0_00001 H9 H 0 2.417 -0.036 -8.247 15 M_IP0_00001 H9A H 0 1.939 -0.449 -6.741 16 M_IP0_00001 H9B H 0 3.343 -1.260 -7.404 17 M_IP0_00001 H3 H 0 3.597 -1.193 -9.806 18 M_IP0_00001 H4 H 0 4.474 -2.352 -11.735 19 M_IP0_00001 H5 H 0 3.601 -4.516 -12.351 20 M_IP0_00001 H6 H 0 1.813 -5.490 -11.103 21 M_IP0_00001 HO1 H 0 0.457 -5.326 -9.414 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IP0_00001 C8 C7 SING 1 M_IP0_00001 C7 C9 SING 2 M_IP0_00001 C7 C2 SING 3 M_IP0_00001 C2 C3 DOUB 4 M_IP0_00001 C2 C1 SING 5 M_IP0_00001 C3 C4 SING 6 M_IP0_00001 C4 C5 DOUB 7 M_IP0_00001 C5 C6 SING 8 M_IP0_00001 C6 C1 DOUB 9 M_IP0_00001 C1 O1 SING 10 M_IP0_00001 C8 H8 SING 11 M_IP0_00001 C8 H8A SING 12 M_IP0_00001 C8 H8B SING 13 M_IP0_00001 C7 H7 SING 14 M_IP0_00001 C9 H9 SING 15 M_IP0_00001 C9 H9A SING 16 M_IP0_00001 C9 H9B SING 17 M_IP0_00001 C3 H3 SING 18 M_IP0_00001 C4 H4 SING 19 M_IP0_00001 C5 H5 SING 20 M_IP0_00001 C6 H6 SING 21 M_IP0_00001 O1 HO1 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IP0_00001 SMILES 'CC(C)c1ccccc1O' M_IP0_00001 SMILES_CANONICAL 'CC(C)c1ccccc1O' M_IP0_00001 InChI 'InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3' M_IP0_00001 InChIKey CRBJBYGJVIBWIY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IP0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IP3_00001 # _pdbx_chem_comp_model.id M_IP3_00001 _pdbx_chem_comp_model.comp_id IP3 # _pdbx_chem_comp_model_reference.model_id M_IP3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MICJIT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IP3_00001 experiment_temperature 123.0 M_IP3_00001 publication_doi 10.1021/cg301826s M_IP3_00001 r_factor 8.22 M_IP3_00001 all_atoms_have_sites Y M_IP3_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IP3_00001 C1 C 0 -2.405 4.710 0.137 1 M_IP3_00001 C2 C 0 -2.615 5.550 1.316 2 M_IP3_00001 C3 C 0 -1.603 5.387 2.459 3 M_IP3_00001 C4 C 0 -2.057 6.202 3.641 4 M_IP3_00001 C5 C 0 -0.206 5.731 2.049 5 M_IP3_00001 O1 O 0 -2.378 3.326 0.438 6 M_IP3_00001 H11 H 0 -1.547 4.962 -0.288 7 M_IP3_00001 H12 H 0 -3.128 4.884 -0.515 8 M_IP3_00001 H21 H 0 -2.603 6.498 1.026 9 M_IP3_00001 H22 H 0 -3.518 5.362 1.671 10 M_IP3_00001 H3 H 0 -1.611 4.425 2.734 11 M_IP3_00001 H41 H 0 -2.952 5.912 3.916 12 M_IP3_00001 H42 H 0 -2.083 7.151 3.394 13 M_IP3_00001 H43 H 0 -1.432 6.076 4.386 14 M_IP3_00001 H51 H 0 -0.212 6.564 1.532 15 M_IP3_00001 H52 H 0 0.160 5.008 1.498 16 M_IP3_00001 H53 H 0 0.349 5.846 2.848 17 M_IP3_00001 HO1 H 0 -3.062 3.138 0.183 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IP3_00001 C1 C2 SING 1 M_IP3_00001 C1 O1 SING 2 M_IP3_00001 C1 H11 SING 3 M_IP3_00001 C1 H12 SING 4 M_IP3_00001 C2 C3 SING 5 M_IP3_00001 C2 H21 SING 6 M_IP3_00001 C2 H22 SING 7 M_IP3_00001 C3 C4 SING 8 M_IP3_00001 C3 C5 SING 9 M_IP3_00001 C3 H3 SING 10 M_IP3_00001 C4 H41 SING 11 M_IP3_00001 C4 H42 SING 12 M_IP3_00001 C4 H43 SING 13 M_IP3_00001 C5 H51 SING 14 M_IP3_00001 C5 H52 SING 15 M_IP3_00001 C5 H53 SING 16 M_IP3_00001 O1 HO1 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IP3_00001 SMILES 'CC(C)CCO' M_IP3_00001 SMILES_CANONICAL 'CC(C)CCO' M_IP3_00001 InChI 'InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3' M_IP3_00001 InChIKey PHTQWCKDNZKARW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IP3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IPA_00001 # _pdbx_chem_comp_model.id M_IPA_00001 _pdbx_chem_comp_model.comp_id IPA # _pdbx_chem_comp_model_reference.model_id M_IPA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUCMAQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IPA_00001 experiment_temperature 100.0 M_IPA_00001 publication_doi 10.1107/S0108768109016966 M_IPA_00001 r_factor 2.0 M_IPA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IPA_00001 C1 C 0 5.022 3.012 7.470 1 M_IPA_00001 C2 C 0 4.153 1.761 7.592 2 M_IPA_00001 C3 C 0 3.878 1.402 9.054 3 M_IPA_00001 O2 O 0 4.792 0.620 6.974 4 M_IPA_00001 H11 H 0 5.890 2.900 8.067 5 M_IPA_00001 H12 H 0 4.474 3.856 7.801 6 M_IPA_00001 H13 H 0 5.304 3.151 6.459 7 M_IPA_00001 H2 H 0 3.206 1.916 7.057 8 M_IPA_00001 H31 H 0 4.795 1.280 9.569 9 M_IPA_00001 H32 H 0 3.317 2.176 9.509 10 M_IPA_00001 H33 H 0 3.327 0.498 9.097 11 M_IPA_00001 HO2 H 0 4.890 0.820 6.033 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IPA_00001 C1 C2 SING 1 M_IPA_00001 C1 H11 SING 2 M_IPA_00001 C1 H12 SING 3 M_IPA_00001 C1 H13 SING 4 M_IPA_00001 C2 C3 SING 5 M_IPA_00001 C2 O2 SING 6 M_IPA_00001 C2 H2 SING 7 M_IPA_00001 C3 H31 SING 8 M_IPA_00001 C3 H32 SING 9 M_IPA_00001 C3 H33 SING 10 M_IPA_00001 O2 HO2 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IPA_00001 SMILES 'CC(C)O' M_IPA_00001 SMILES_CANONICAL 'CC(C)O' M_IPA_00001 InChI 'InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3' M_IPA_00001 InChIKey KFZMGEQAYNKOFK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IPA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IPB_00001 # _pdbx_chem_comp_model.id M_IPB_00001 _pdbx_chem_comp_model.comp_id IPB # _pdbx_chem_comp_model_reference.model_id M_IPB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IPMEPL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IPB_00001 experiment_temperature 295.0 M_IPB_00001 publication_doi 10.1107/S0567740880006243 M_IPB_00001 r_factor 5.4 M_IPB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IPB_00001 C4 C 0 3.451 5.118 17.133 1 M_IPB_00001 C5 C 0 3.147 5.168 15.774 2 M_IPB_00001 C6 C 0 3.810 4.379 14.854 3 M_IPB_00001 C1 C 0 4.829 3.517 15.244 4 M_IPB_00001 C2 C 0 5.150 3.466 16.590 5 M_IPB_00001 C3 C 0 4.461 4.244 17.507 6 M_IPB_00001 C8 C 0 2.671 5.923 18.148 7 M_IPB_00001 C7 C 0 5.573 2.672 14.243 8 M_IPB_00001 O O 0 4.786 4.187 18.860 9 M_IPB_00001 C9 C 0 2.537 7.375 17.778 10 M_IPB_00001 C10 C 0 1.311 5.317 18.381 11 M_IPB_00001 H5 H 0 2.342 5.817 15.441 12 M_IPB_00001 H6 H 0 3.520 4.414 13.846 13 M_IPB_00001 H2 H 0 5.907 2.832 16.943 14 M_IPB_00001 H8 H 0 3.189 5.855 19.047 15 M_IPB_00001 H73 H 0 6.489 2.998 13.985 16 M_IPB_00001 H72 H 0 5.642 1.709 14.701 17 M_IPB_00001 H71 H 0 5.045 2.334 13.499 18 M_IPB_00001 H H 0 5.406 3.419 19.024 19 M_IPB_00001 H93 H 0 2.062 7.424 16.874 20 M_IPB_00001 H92 H 0 1.937 7.922 18.376 21 M_IPB_00001 H91 H 0 3.498 7.641 17.775 22 M_IPB_00001 H103 H 0 1.392 4.299 18.608 23 M_IPB_00001 H102 H 0 0.854 5.485 17.382 24 M_IPB_00001 H101 H 0 0.751 5.919 19.093 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IPB_00001 C4 C5 DOUB 1 M_IPB_00001 C4 C3 SING 2 M_IPB_00001 C4 C8 SING 3 M_IPB_00001 C5 C6 SING 4 M_IPB_00001 C5 H5 SING 5 M_IPB_00001 C6 C1 DOUB 6 M_IPB_00001 C6 H6 SING 7 M_IPB_00001 C1 C2 SING 8 M_IPB_00001 C1 C7 SING 9 M_IPB_00001 C2 C3 DOUB 10 M_IPB_00001 C2 H2 SING 11 M_IPB_00001 C3 O SING 12 M_IPB_00001 C8 C9 SING 13 M_IPB_00001 C8 C10 SING 14 M_IPB_00001 C8 H8 SING 15 M_IPB_00001 C7 H73 SING 16 M_IPB_00001 C7 H72 SING 17 M_IPB_00001 C7 H71 SING 18 M_IPB_00001 O H SING 19 M_IPB_00001 C9 H93 SING 20 M_IPB_00001 C9 H92 SING 21 M_IPB_00001 C9 H91 SING 22 M_IPB_00001 C10 H103 SING 23 M_IPB_00001 C10 H102 SING 24 M_IPB_00001 C10 H101 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IPB_00001 SMILES 'Cc1ccc(c(c1)O)C(C)C' M_IPB_00001 SMILES_CANONICAL 'Cc1ccc(c(c1)O)C(C)C' M_IPB_00001 InChI 'InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3' M_IPB_00001 InChIKey MGSRCZKZVOBKFT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IPB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IPH_00001 # _pdbx_chem_comp_model.id M_IPH_00001 _pdbx_chem_comp_model.comp_id IPH # _pdbx_chem_comp_model_reference.model_id M_IPH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YIYRAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IPH_00001 experiment_temperature 295.0 M_IPH_00001 publication_doi 10.1002/anie.199504391 M_IPH_00001 r_factor 2.37 M_IPH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IPH_00001 C1 C 0 1.296 19.527 11.525 1 M_IPH_00001 C2 C 0 1.085 20.890 11.552 2 M_IPH_00001 C3 C 0 1.124 21.549 12.751 3 M_IPH_00001 C4 C 0 1.371 20.873 13.903 4 M_IPH_00001 C5 C 0 1.587 19.523 13.874 5 M_IPH_00001 C6 C 0 1.556 18.818 12.679 6 M_IPH_00001 O1 O 0 1.225 18.905 10.314 7 M_IPH_00001 H2 H 0 0.912 21.372 10.740 8 M_IPH_00001 H3 H 0 0.977 22.497 12.772 9 M_IPH_00001 H4 H 0 1.391 21.348 14.737 10 M_IPH_00001 H5 H 0 1.764 19.058 14.694 11 M_IPH_00001 H6 H 0 1.709 17.871 12.660 12 M_IPH_00001 HO1 H 0 1.551 17.913 10.332 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IPH_00001 C1 C2 DOUB 1 M_IPH_00001 C1 C6 SING 2 M_IPH_00001 C1 O1 SING 3 M_IPH_00001 C2 C3 SING 4 M_IPH_00001 C2 H2 SING 5 M_IPH_00001 C3 C4 DOUB 6 M_IPH_00001 C3 H3 SING 7 M_IPH_00001 C4 C5 SING 8 M_IPH_00001 C4 H4 SING 9 M_IPH_00001 C5 C6 DOUB 10 M_IPH_00001 C5 H5 SING 11 M_IPH_00001 C6 H6 SING 12 M_IPH_00001 O1 HO1 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IPH_00001 SMILES 'c1ccc(cc1)O' M_IPH_00001 SMILES_CANONICAL 'c1ccc(cc1)O' M_IPH_00001 InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H M_IPH_00001 InChIKey ISWSIDIOOBJBQZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IPH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IPT_00001 # _pdbx_chem_comp_model.id M_IPT_00001 _pdbx_chem_comp_model.comp_id IPT # _pdbx_chem_comp_model_reference.model_id M_IPT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FIVTAF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IPT_00001 experiment_temperature 123.0 M_IPT_00001 publication_doi '10.1016/S0008-6215(00)90264-7' M_IPT_00001 r_factor 2.9 M_IPT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IPT_00001 C1 C 0 4.925 9.409 2.992 1 M_IPT_00001 C2 C 0 6.098 8.424 2.852 2 M_IPT_00001 O2 O 0 7.311 9.166 2.756 3 M_IPT_00001 C3 C 0 5.973 7.611 1.566 4 M_IPT_00001 O3 O 0 6.940 6.566 1.501 5 M_IPT_00001 C4 C 0 4.564 7.050 1.365 6 M_IPT_00001 O4 O 0 4.258 6.035 2.317 7 M_IPT_00001 C5 C 0 3.566 8.183 1.504 8 M_IPT_00001 O5 O 0 3.669 8.763 2.823 9 M_IPT_00001 C6 C 0 2.138 7.753 1.280 10 M_IPT_00001 O6 O 0 1.355 8.906 0.948 11 M_IPT_00001 S1 S 0 4.967 10.157 4.630 12 M_IPT_00001 "C1'" C 0 3.806 11.562 4.407 13 M_IPT_00001 "C2'" C 0 4.390 12.648 3.525 14 M_IPT_00001 "C3'" C 0 3.475 12.081 5.800 15 M_IPT_00001 H1 H 0 5.069 10.125 2.234 16 M_IPT_00001 H2 H 0 6.123 7.888 3.601 17 M_IPT_00001 HO2 H 0 7.783 9.117 3.468 18 M_IPT_00001 H3 H 0 6.147 8.232 0.740 19 M_IPT_00001 HO3 H 0 7.265 6.438 2.354 20 M_IPT_00001 H4 H 0 4.518 6.709 0.462 21 M_IPT_00001 HO4 H 0 4.630 5.382 2.013 22 M_IPT_00001 H5 H 0 3.800 8.871 0.823 23 M_IPT_00001 H61 H 0 2.115 7.176 0.519 24 M_IPT_00001 H62 H 0 1.804 7.348 2.057 25 M_IPT_00001 HO6 H 0 0.695 8.896 1.424 26 M_IPT_00001 "H1'" H 0 2.930 11.157 4.006 27 M_IPT_00001 "H2'1" H 0 3.728 13.368 3.437 28 M_IPT_00001 "H2'2" H 0 5.221 13.024 3.937 29 M_IPT_00001 "H2'3" H 0 4.702 12.312 2.658 30 M_IPT_00001 "H3'1" H 0 4.263 12.410 6.310 31 M_IPT_00001 "H3'2" H 0 2.858 12.754 5.639 32 M_IPT_00001 "H3'3" H 0 3.049 11.353 6.316 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IPT_00001 C1 C2 SING 1 M_IPT_00001 C1 O5 SING 2 M_IPT_00001 C1 S1 SING 3 M_IPT_00001 C1 H1 SING 4 M_IPT_00001 C2 O2 SING 5 M_IPT_00001 C2 C3 SING 6 M_IPT_00001 C2 H2 SING 7 M_IPT_00001 O2 HO2 SING 8 M_IPT_00001 C3 O3 SING 9 M_IPT_00001 C3 C4 SING 10 M_IPT_00001 C3 H3 SING 11 M_IPT_00001 O3 HO3 SING 12 M_IPT_00001 C4 O4 SING 13 M_IPT_00001 C4 C5 SING 14 M_IPT_00001 C4 H4 SING 15 M_IPT_00001 O4 HO4 SING 16 M_IPT_00001 C5 O5 SING 17 M_IPT_00001 C5 C6 SING 18 M_IPT_00001 C5 H5 SING 19 M_IPT_00001 C6 O6 SING 20 M_IPT_00001 C6 H61 SING 21 M_IPT_00001 C6 H62 SING 22 M_IPT_00001 O6 HO6 SING 23 M_IPT_00001 S1 "C1'" SING 24 M_IPT_00001 "C1'" "C2'" SING 25 M_IPT_00001 "C1'" "C3'" SING 26 M_IPT_00001 "C1'" "H1'" SING 27 M_IPT_00001 "C2'" "H2'1" SING 28 M_IPT_00001 "C2'" "H2'2" SING 29 M_IPT_00001 "C2'" "H2'3" SING 30 M_IPT_00001 "C3'" "H3'1" SING 31 M_IPT_00001 "C3'" "H3'2" SING 32 M_IPT_00001 "C3'" "H3'3" SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IPT_00001 SMILES 'CC(C)SC1C(C(C(C(O1)CO)O)O)O' M_IPT_00001 SMILES_CANONICAL 'CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O' M_IPT_00001 InChI ;InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 ; M_IPT_00001 InChIKey BPHPUYQFMNQIOC-NXRLNHOXSA-N # _pdbx_chem_comp_model_audit.model_id M_IPT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IQ0_00001 # _pdbx_chem_comp_model.id M_IQ0_00001 _pdbx_chem_comp_model.comp_id IQ0 # _pdbx_chem_comp_model_reference.model_id M_IQ0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACONEN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IQ0_00001 experiment_temperature 173.0 M_IQ0_00001 publication_doi 10.1039/c2nj40186j M_IQ0_00001 r_factor 4.91 M_IQ0_00001 all_atoms_have_sites Y M_IQ0_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IQ0_00001 C19 C 0 2.960 1.558 6.869 1 M_IQ0_00001 O5 O 0 2.060 1.088 7.485 2 M_IQ0_00001 C18 C 0 3.844 0.855 5.773 3 M_IQ0_00001 C20 C 0 5.205 0.705 6.412 4 M_IQ0_00001 C21 C 0 5.857 -0.381 5.551 5 M_IQ0_00001 C22 C 0 4.738 -1.269 5.080 6 M_IQ0_00001 C17 C 0 3.438 -0.567 5.448 7 M_IQ0_00001 OXT O 0 3.192 2.836 6.819 8 M_IQ0_00001 H18 H 0 3.896 1.411 4.944 9 M_IQ0_00001 H201 H 0 5.129 0.418 7.356 10 M_IQ0_00001 H202 H 0 5.717 1.552 6.369 11 M_IQ0_00001 H171 H 0 3.015 -1.000 6.231 12 M_IQ0_00001 H172 H 0 2.801 -0.586 4.690 13 M_IQ0_00001 H211 H 0 6.510 -0.901 6.084 14 M_IQ0_00001 H212 H 0 6.327 0.023 4.779 15 M_IQ0_00001 H221 H 0 4.790 -2.153 5.520 16 M_IQ0_00001 H222 H 0 4.793 -1.401 4.100 17 M_IQ0_00001 HXT H 0 2.557 3.289 7.289 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IQ0_00001 C19 O5 DOUB 1 M_IQ0_00001 C19 C18 SING 2 M_IQ0_00001 C19 OXT SING 3 M_IQ0_00001 C18 C20 SING 4 M_IQ0_00001 C18 C17 SING 5 M_IQ0_00001 C20 C21 SING 6 M_IQ0_00001 C21 C22 SING 7 M_IQ0_00001 C22 C17 SING 8 M_IQ0_00001 C18 H18 SING 9 M_IQ0_00001 C20 H201 SING 10 M_IQ0_00001 C20 H202 SING 11 M_IQ0_00001 C17 H171 SING 12 M_IQ0_00001 C17 H172 SING 13 M_IQ0_00001 C21 H211 SING 14 M_IQ0_00001 C21 H212 SING 15 M_IQ0_00001 C22 H221 SING 16 M_IQ0_00001 C22 H222 SING 17 M_IQ0_00001 OXT HXT SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IQ0_00001 SMILES 'C1CCC(C1)C(=O)O' M_IQ0_00001 SMILES_CANONICAL 'C1CCC(C1)C(=O)O' M_IQ0_00001 InChI 'InChI=1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8)' M_IQ0_00001 InChIKey JBDSSBMEKXHSJF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IQ0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ISD_00001 # _pdbx_chem_comp_model.id M_ISD_00001 _pdbx_chem_comp_model.comp_id ISD # _pdbx_chem_comp_model_reference.model_id M_ISD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IASCOR10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ISD_00001 experiment_temperature 295.0 M_ISD_00001 publication_doi 10.1107/S0567740872005710 M_ISD_00001 r_factor 3.7 M_ISD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ISD_00001 O6 O 0 -0.430 6.259 0.142 1 M_ISD_00001 C5 C 0 0.509 5.658 0.589 2 M_ISD_00001 C4 C 0 1.332 5.981 1.737 3 M_ISD_00001 O8 O 0 1.138 7.040 2.536 4 M_ISD_00001 C3 C 0 2.267 5.036 1.828 5 M_ISD_00001 O7 O 0 3.271 4.837 2.678 6 M_ISD_00001 O1 O 0 0.955 4.496 0.024 7 M_ISD_00001 C2 C 0 2.084 4.002 0.765 8 M_ISD_00001 C9 C 0 1.832 2.590 1.306 9 M_ISD_00001 O11 O 0 2.175 1.659 0.292 10 M_ISD_00001 C13 C 0 0.399 2.396 1.782 11 M_ISD_00001 O14 O 0 0.254 1.150 2.467 12 M_ISD_00001 HO8 H 0 0.403 7.397 2.404 13 M_ISD_00001 HO7 H 0 3.276 5.511 3.327 14 M_ISD_00001 H2 H 0 2.951 4.032 0.051 15 M_ISD_00001 H9 H 0 2.415 2.437 2.111 16 M_ISD_00001 HO11 H 0 2.323 1.030 0.657 17 M_ISD_00001 H131 H 0 0.078 3.162 2.278 18 M_ISD_00001 H132 H 0 -0.111 2.364 1.002 19 M_ISD_00001 HO14 H 0 0.396 1.320 3.159 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ISD_00001 O6 C5 DOUB 1 M_ISD_00001 C5 C4 SING 2 M_ISD_00001 C5 O1 SING 3 M_ISD_00001 C4 O8 SING 4 M_ISD_00001 C4 C3 DOUB 5 M_ISD_00001 O8 HO8 SING 6 M_ISD_00001 C3 O7 SING 7 M_ISD_00001 C3 C2 SING 8 M_ISD_00001 O7 HO7 SING 9 M_ISD_00001 O1 C2 SING 10 M_ISD_00001 C2 C9 SING 11 M_ISD_00001 C2 H2 SING 12 M_ISD_00001 C9 O11 SING 13 M_ISD_00001 C9 C13 SING 14 M_ISD_00001 C9 H9 SING 15 M_ISD_00001 O11 HO11 SING 16 M_ISD_00001 C13 O14 SING 17 M_ISD_00001 C13 H131 SING 18 M_ISD_00001 C13 H132 SING 19 M_ISD_00001 O14 HO14 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ISD_00001 SMILES 'C(C(C1C(=C(C(=O)O1)O)O)O)O' M_ISD_00001 SMILES_CANONICAL 'C([C@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O' M_ISD_00001 InChI 'InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1' M_ISD_00001 InChIKey CIWBSHSKHKDKBQ-DUZGATOHSA-N # _pdbx_chem_comp_model_audit.model_id M_ISD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ISJ_00001 # _pdbx_chem_comp_model.id M_ISJ_00001 _pdbx_chem_comp_model.comp_id ISJ # _pdbx_chem_comp_model_reference.model_id M_ISJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LANWIG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ISJ_00001 experiment_temperature 148.0 M_ISJ_00001 publication_doi '10.1016/0045-2068(92)90042-2' M_ISJ_00001 r_factor 8.4 M_ISJ_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ISJ_00001 C1 C 0 3.189 21.355 11.426 1 M_ISJ_00001 C2 C 0 4.208 21.434 10.321 2 M_ISJ_00001 C3 C 0 4.606 22.622 9.856 3 M_ISJ_00001 C4 C 0 4.130 23.862 10.490 4 M_ISJ_00001 C5 C 0 3.486 23.811 11.633 5 M_ISJ_00001 C6 C 0 3.267 22.515 12.349 6 M_ISJ_00001 C7 C 0 5.565 22.687 8.728 7 M_ISJ_00001 O8 O 0 6.004 21.543 8.298 8 M_ISJ_00001 O9 O 0 5.940 23.781 8.292 9 M_ISJ_00001 O10 O 0 2.056 22.616 13.089 10 M_ISJ_00001 O11 O 0 3.468 20.190 12.232 11 M_ISJ_00001 C12 C 0 3.075 19.021 11.677 12 M_ISJ_00001 C13 C 0 3.495 17.868 12.560 13 M_ISJ_00001 O14 O 0 4.194 18.042 13.577 14 M_ISJ_00001 O15 O 0 3.084 16.693 12.183 15 M_ISJ_00001 C16 C 0 2.380 18.753 10.598 16 M_ISJ_00001 H1 H 0 2.180 21.289 10.992 17 M_ISJ_00001 H2 H 0 4.619 20.528 9.902 18 M_ISJ_00001 H4 H 0 4.312 24.815 10.015 19 M_ISJ_00001 H5 H 0 3.106 24.725 12.066 20 M_ISJ_00001 H6 H 0 4.106 22.355 13.042 21 M_ISJ_00001 HO9 H 0 6.585 23.645 7.609 22 M_ISJ_00001 HO10 H 0 2.106 23.358 13.679 23 M_ISJ_00001 HO15 H 0 3.399 16.036 12.792 24 M_ISJ_00001 H16 H 0 2.174 17.728 10.330 25 M_ISJ_00001 H16A H 0 2.014 19.558 9.978 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ISJ_00001 C1 C2 SING 1 M_ISJ_00001 C1 C6 SING 2 M_ISJ_00001 C1 O11 SING 3 M_ISJ_00001 C2 C3 DOUB 4 M_ISJ_00001 C3 C4 SING 5 M_ISJ_00001 C3 C7 SING 6 M_ISJ_00001 C4 C5 DOUB 7 M_ISJ_00001 C5 C6 SING 8 M_ISJ_00001 C6 O10 SING 9 M_ISJ_00001 C7 O8 DOUB 10 M_ISJ_00001 C7 O9 SING 11 M_ISJ_00001 O11 C12 SING 12 M_ISJ_00001 C12 C13 SING 13 M_ISJ_00001 C12 C16 DOUB 14 M_ISJ_00001 C13 O14 DOUB 15 M_ISJ_00001 C13 O15 SING 16 M_ISJ_00001 C1 H1 SING 17 M_ISJ_00001 C2 H2 SING 18 M_ISJ_00001 C4 H4 SING 19 M_ISJ_00001 C5 H5 SING 20 M_ISJ_00001 C6 H6 SING 21 M_ISJ_00001 O9 HO9 SING 22 M_ISJ_00001 O10 HO10 SING 23 M_ISJ_00001 O15 HO15 SING 24 M_ISJ_00001 C16 H16 SING 25 M_ISJ_00001 C16 H16A SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ISJ_00001 SMILES 'C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O' M_ISJ_00001 SMILES_CANONICAL 'C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O' M_ISJ_00001 InChI ;InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 ; M_ISJ_00001 InChIKey WTFXTQVDAKGDEY-HTQZYQBOSA-N # _pdbx_chem_comp_model_audit.model_id M_ISJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ISN_00001 # _pdbx_chem_comp_model.id M_ISN_00001 _pdbx_chem_comp_model.comp_id ISN # _pdbx_chem_comp_model_reference.model_id M_ISN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ISATIN01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ISN_00001 experiment_temperature 295.0 M_ISN_00001 publication_doi '10.1016/0301-0104(87)80035-6' M_ISN_00001 r_factor 4.01 M_ISN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ISN_00001 C1 C 0 5.069 3.292 1.117 1 M_ISN_00001 C2 C 0 5.498 4.602 1.299 2 M_ISN_00001 C3 C 0 4.643 5.633 0.968 3 M_ISN_00001 C4 C 0 3.380 5.361 0.466 4 M_ISN_00001 C5 C 0 2.929 4.053 0.266 5 M_ISN_00001 N1 N 0 3.559 1.655 0.526 6 M_ISN_00001 C6 C 0 3.788 3.038 0.621 7 M_ISN_00001 C7 C 0 5.698 2.001 1.362 8 M_ISN_00001 C10 C 0 4.630 0.948 0.929 9 M_ISN_00001 O8 O 0 6.803 1.725 1.781 10 M_ISN_00001 O11 O 0 4.768 -0.264 0.952 11 M_ISN_00001 H2 H 0 6.369 4.838 1.613 12 M_ISN_00001 H3 H 0 4.895 6.498 1.118 13 M_ISN_00001 H4 H 0 2.824 6.023 0.222 14 M_ISN_00001 H5 H 0 1.972 3.894 -0.014 15 M_ISN_00001 H1 H 0 2.729 1.197 0.165 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ISN_00001 C1 C2 DOUB 1 M_ISN_00001 C1 C6 SING 2 M_ISN_00001 C1 C7 SING 3 M_ISN_00001 C2 C3 SING 4 M_ISN_00001 C2 H2 SING 5 M_ISN_00001 C3 C4 DOUB 6 M_ISN_00001 C3 H3 SING 7 M_ISN_00001 C4 C5 SING 8 M_ISN_00001 C4 H4 SING 9 M_ISN_00001 C5 C6 DOUB 10 M_ISN_00001 C5 H5 SING 11 M_ISN_00001 N1 C6 SING 12 M_ISN_00001 N1 C10 SING 13 M_ISN_00001 N1 H1 SING 14 M_ISN_00001 C7 C10 SING 15 M_ISN_00001 C7 O8 DOUB 16 M_ISN_00001 C10 O11 DOUB 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ISN_00001 SMILES 'c1ccc2c(c1)C(=O)C(=O)N2' M_ISN_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)C(=O)N2' M_ISN_00001 InChI 'InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)' M_ISN_00001 InChIKey JXDYKVIHCLTXOP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ISN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ISQ_00001 # _pdbx_chem_comp_model.id M_ISQ_00001 _pdbx_chem_comp_model.comp_id ISQ # _pdbx_chem_comp_model_reference.model_id M_ISQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AYOWER # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ISQ_00001 experiment_temperature 200.0 M_ISQ_00001 publication_doi 10.1107/S1600536811030613 M_ISQ_00001 r_factor 3.83 M_ISQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ISQ_00001 C1 C 0 4.262 10.956 8.486 1 M_ISQ_00001 N2 N 0 3.461 11.532 7.618 2 M_ISQ_00001 C3 C 0 2.220 10.991 7.430 3 M_ISQ_00001 C4 C 0 1.798 9.873 8.080 4 M_ISQ_00001 C4A C 0 2.635 9.243 9.028 5 M_ISQ_00001 C5 C 0 2.262 8.108 9.787 6 M_ISQ_00001 C6 C 0 3.112 7.586 10.713 7 M_ISQ_00001 C7 C 0 4.383 8.153 10.931 8 M_ISQ_00001 C8 C 0 4.782 9.237 10.205 9 M_ISQ_00001 C8A C 0 3.918 9.812 9.244 10 M_ISQ_00001 H1 H 0 5.108 11.323 8.609 11 M_ISQ_00001 H3 H 0 1.640 11.404 6.833 12 M_ISQ_00001 H4 H 0 0.956 9.522 7.901 13 M_ISQ_00001 H5 H 0 1.430 7.715 9.651 14 M_ISQ_00001 H6 H 0 2.850 6.845 11.209 15 M_ISQ_00001 H7 H 0 4.950 7.789 11.572 16 M_ISQ_00001 H8 H 0 5.627 9.600 10.342 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ISQ_00001 C1 N2 DOUB 1 M_ISQ_00001 C1 C8A SING 2 M_ISQ_00001 C1 H1 SING 3 M_ISQ_00001 N2 C3 SING 4 M_ISQ_00001 C3 C4 DOUB 5 M_ISQ_00001 C3 H3 SING 6 M_ISQ_00001 C4 C4A SING 7 M_ISQ_00001 C4 H4 SING 8 M_ISQ_00001 C4A C5 DOUB 9 M_ISQ_00001 C4A C8A SING 10 M_ISQ_00001 C5 C6 SING 11 M_ISQ_00001 C5 H5 SING 12 M_ISQ_00001 C6 C7 DOUB 13 M_ISQ_00001 C6 H6 SING 14 M_ISQ_00001 C7 C8 SING 15 M_ISQ_00001 C7 H7 SING 16 M_ISQ_00001 C8 C8A DOUB 17 M_ISQ_00001 C8 H8 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ISQ_00001 SMILES c1ccc2cnccc2c1 M_ISQ_00001 SMILES_CANONICAL c1ccc2cnccc2c1 M_ISQ_00001 InChI 'InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H' M_ISQ_00001 InChIKey AWJUIBRHMBBTKR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ISQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IU5_00001 # _pdbx_chem_comp_model.id M_IU5_00001 _pdbx_chem_comp_model.comp_id IU5 # _pdbx_chem_comp_model_reference.model_id M_IU5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NECPUG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IU5_00001 experiment_temperature 193.0 M_IU5_00001 publication_doi 10.1039/a705184k M_IU5_00001 r_factor 3.7 M_IU5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IU5_00001 C1 C 0 -1.058 6.526 4.907 1 M_IU5_00001 C10 C 0 0.302 6.223 5.534 2 M_IU5_00001 C11 C 0 0.384 3.789 4.664 3 M_IU5_00001 C12 C 0 0.361 2.313 5.055 4 M_IU5_00001 C13 C 0 1.560 1.925 5.916 5 M_IU5_00001 C14 C 0 1.616 2.909 7.101 6 M_IU5_00001 C15 C 0 2.639 2.279 8.035 7 M_IU5_00001 C16 C 0 2.362 0.773 7.906 8 M_IU5_00001 C17 C 0 1.445 0.571 6.670 9 M_IU5_00001 C18 C 0 2.844 1.953 5.087 10 M_IU5_00001 C19 C 0 1.385 6.684 4.533 11 M_IU5_00001 O1A O 0 3.276 5.110 8.409 12 M_IU5_00001 O1B O 0 -2.224 8.497 6.874 13 M_IU5_00001 C2 C 0 -2.236 6.299 5.842 14 M_IU5_00001 C20 C 0 1.766 -0.748 5.951 15 M_IU5_00001 C21 C 0 0.953 -0.981 4.690 16 M_IU5_00001 C22 C 0 1.575 -1.923 6.931 17 M_IU5_00001 C23 C 0 2.101 -3.257 6.451 18 M_IU5_00001 C24 C 0 2.443 -4.224 7.544 19 M_IU5_00001 C3 C 0 -2.114 7.083 7.132 20 M_IU5_00001 C4 C 0 -0.768 6.835 7.780 21 M_IU5_00001 O4 O 0 3.306 -5.056 7.470 22 M_IU5_00001 O4A O 0 1.695 -4.064 8.623 23 M_IU5_00001 C5 C 0 0.419 7.049 6.843 24 M_IU5_00001 C6 C 0 1.734 6.771 7.561 25 M_IU5_00001 C7 C 0 1.926 5.295 7.900 26 M_IU5_00001 C8 C 0 1.742 4.385 6.698 27 M_IU5_00001 C9 C 0 0.473 4.725 5.880 28 M_IU5_00001 HC11 H 0 -1.062 7.437 4.638 29 M_IU5_00001 HC12 H 0 -1.167 5.970 4.149 30 M_IU5_00001 H111 H 0 1.167 3.949 4.123 31 M_IU5_00001 H112 H 0 -0.384 4.000 4.168 32 M_IU5_00001 H121 H 0 0.365 1.782 4.269 33 M_IU5_00001 H122 H 0 -0.433 2.142 5.549 34 M_IU5_00001 H141 H 0 0.778 2.825 7.542 35 M_IU5_00001 H151 H 0 2.509 2.577 8.932 36 M_IU5_00001 H152 H 0 3.524 2.485 7.762 37 M_IU5_00001 H161 H 0 3.173 0.306 7.792 38 M_IU5_00001 H162 H 0 1.919 0.464 8.692 39 M_IU5_00001 H171 H 0 0.549 0.506 6.988 40 M_IU5_00001 H181 H 0 3.572 1.698 5.627 41 M_IU5_00001 H182 H 0 2.979 2.836 4.756 42 M_IU5_00001 H183 H 0 2.756 1.355 4.353 43 M_IU5_00001 H191 H 0 1.251 6.228 3.709 44 M_IU5_00001 H192 H 0 1.306 7.614 4.401 45 M_IU5_00001 H193 H 0 2.237 6.470 4.880 46 M_IU5_00001 HOA1 H 0 3.319 5.290 9.420 47 M_IU5_00001 HOB1 H 0 -3.004 8.713 6.368 48 M_IU5_00001 HC21 H 0 -3.036 6.566 5.407 49 M_IU5_00001 HC22 H 0 -2.286 5.374 6.061 50 M_IU5_00001 H201 H 0 2.678 -0.728 5.700 51 M_IU5_00001 H211 H 0 1.382 -1.653 4.166 52 M_IU5_00001 H212 H 0 0.903 -0.177 4.196 53 M_IU5_00001 H213 H 0 0.084 -1.276 4.926 54 M_IU5_00001 H221 H 0 0.645 -2.015 7.108 55 M_IU5_00001 H222 H 0 2.027 -1.700 7.740 56 M_IU5_00001 H231 H 0 2.884 -3.100 5.935 57 M_IU5_00001 H232 H 0 1.437 -3.654 5.896 58 M_IU5_00001 HC31 H 0 -2.756 6.717 7.787 59 M_IU5_00001 HC41 H 0 -0.746 5.942 8.087 60 M_IU5_00001 HC42 H 0 -0.677 7.431 8.512 61 M_IU5_00001 HOA4 H 0 1.940 -4.882 9.109 62 M_IU5_00001 HC51 H 0 0.330 7.948 6.449 63 M_IU5_00001 HC61 H 0 1.742 7.268 8.376 64 M_IU5_00001 HC62 H 0 2.449 7.052 7.013 65 M_IU5_00001 HC71 H 0 1.300 5.048 8.572 66 M_IU5_00001 HC81 H 0 2.498 4.486 6.128 67 M_IU5_00001 HC91 H 0 -0.272 4.497 6.432 68 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IU5_00001 C1 C10 SING 1 M_IU5_00001 C1 C2 SING 2 M_IU5_00001 C1 HC11 SING 3 M_IU5_00001 C1 HC12 SING 4 M_IU5_00001 C10 C19 SING 5 M_IU5_00001 C10 C5 SING 6 M_IU5_00001 C10 C9 SING 7 M_IU5_00001 C11 C12 SING 8 M_IU5_00001 C11 C9 SING 9 M_IU5_00001 C11 H111 SING 10 M_IU5_00001 C11 H112 SING 11 M_IU5_00001 C12 C13 SING 12 M_IU5_00001 C12 H121 SING 13 M_IU5_00001 C12 H122 SING 14 M_IU5_00001 C13 C14 SING 15 M_IU5_00001 C13 C17 SING 16 M_IU5_00001 C13 C18 SING 17 M_IU5_00001 C14 C15 SING 18 M_IU5_00001 C14 C8 SING 19 M_IU5_00001 C14 H141 SING 20 M_IU5_00001 C15 C16 SING 21 M_IU5_00001 C15 H151 SING 22 M_IU5_00001 C15 H152 SING 23 M_IU5_00001 C16 C17 SING 24 M_IU5_00001 C16 H161 SING 25 M_IU5_00001 C16 H162 SING 26 M_IU5_00001 C17 C20 SING 27 M_IU5_00001 C17 H171 SING 28 M_IU5_00001 C18 H181 SING 29 M_IU5_00001 C18 H182 SING 30 M_IU5_00001 C18 H183 SING 31 M_IU5_00001 C19 H191 SING 32 M_IU5_00001 C19 H192 SING 33 M_IU5_00001 C19 H193 SING 34 M_IU5_00001 O1A C7 SING 35 M_IU5_00001 O1A HOA1 SING 36 M_IU5_00001 O1B C3 SING 37 M_IU5_00001 O1B HOB1 SING 38 M_IU5_00001 C2 C3 SING 39 M_IU5_00001 C2 HC21 SING 40 M_IU5_00001 C2 HC22 SING 41 M_IU5_00001 C20 C21 SING 42 M_IU5_00001 C20 C22 SING 43 M_IU5_00001 C20 H201 SING 44 M_IU5_00001 C21 H211 SING 45 M_IU5_00001 C21 H212 SING 46 M_IU5_00001 C21 H213 SING 47 M_IU5_00001 C22 C23 SING 48 M_IU5_00001 C22 H221 SING 49 M_IU5_00001 C22 H222 SING 50 M_IU5_00001 C23 C24 SING 51 M_IU5_00001 C23 H231 SING 52 M_IU5_00001 C23 H232 SING 53 M_IU5_00001 C24 O4 DOUB 54 M_IU5_00001 C24 O4A SING 55 M_IU5_00001 C3 C4 SING 56 M_IU5_00001 C3 HC31 SING 57 M_IU5_00001 C4 C5 SING 58 M_IU5_00001 C4 HC41 SING 59 M_IU5_00001 C4 HC42 SING 60 M_IU5_00001 O4A HOA4 SING 61 M_IU5_00001 C5 C6 SING 62 M_IU5_00001 C5 HC51 SING 63 M_IU5_00001 C6 C7 SING 64 M_IU5_00001 C6 HC61 SING 65 M_IU5_00001 C6 HC62 SING 66 M_IU5_00001 C7 C8 SING 67 M_IU5_00001 C7 HC71 SING 68 M_IU5_00001 C8 C9 SING 69 M_IU5_00001 C8 HC81 SING 70 M_IU5_00001 C9 HC91 SING 71 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IU5_00001 SMILES 'CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C' M_IU5_00001 SMILES_CANONICAL ;C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C ; M_IU5_00001 InChI ;InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 ; M_IU5_00001 InChIKey RUDATBOHQWOJDD-DNMBCGTGSA-N # _pdbx_chem_comp_model_audit.model_id M_IU5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IUR_00001 # _pdbx_chem_comp_model.id M_IUR_00001 _pdbx_chem_comp_model.comp_id IUR # _pdbx_chem_comp_model_reference.model_id M_IUR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIXRAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IUR_00001 experiment_temperature 123.0 M_IUR_00001 publication_doi 10.1021/cg400924n M_IUR_00001 r_factor 2.17 M_IUR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IUR_00001 N1 N 0 5.787 6.576 4.545 1 M_IUR_00001 C2 C 0 4.954 5.863 3.724 2 M_IUR_00001 O2 O 0 4.524 6.291 2.670 3 M_IUR_00001 N3 N 0 4.637 4.606 4.202 4 M_IUR_00001 C4 C 0 5.083 4.011 5.363 5 M_IUR_00001 O4 O 0 4.709 2.875 5.666 6 M_IUR_00001 C5 C 0 5.995 4.829 6.143 7 M_IUR_00001 C6 C 0 6.296 6.066 5.691 8 M_IUR_00001 I5 I 0 6.792 4.103 7.931 9 M_IUR_00001 H1 H 0 6.001 7.382 4.257 10 M_IUR_00001 H3 H 0 4.151 4.127 3.650 11 M_IUR_00001 H6 H 0 6.890 6.602 6.202 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IUR_00001 N1 C2 SING 1 M_IUR_00001 N1 C6 SING 2 M_IUR_00001 N1 H1 SING 3 M_IUR_00001 C2 O2 DOUB 4 M_IUR_00001 C2 N3 SING 5 M_IUR_00001 N3 C4 SING 6 M_IUR_00001 N3 H3 SING 7 M_IUR_00001 C4 O4 DOUB 8 M_IUR_00001 C4 C5 SING 9 M_IUR_00001 C5 C6 DOUB 10 M_IUR_00001 C5 I5 SING 11 M_IUR_00001 C6 H6 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IUR_00001 SMILES 'c1c(c(=O)[nH]c(=O)[nH]1)I' M_IUR_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)[nH]1)I' M_IUR_00001 InChI 'InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)' M_IUR_00001 InChIKey KSNXJLQDQOIRIP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IUR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IVA_00001 # _pdbx_chem_comp_model.id M_IVA_00001 _pdbx_chem_comp_model.comp_id IVA # _pdbx_chem_comp_model_reference.model_id M_IVA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code INUJUW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IVA_00001 experiment_temperature 223.0 M_IVA_00001 publication_doi 10.1021/ja037465k M_IVA_00001 r_factor 9.54 M_IVA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IVA_00001 CA C 0 6.395 13.899 8.431 1 M_IVA_00001 CB C 0 5.083 13.924 7.666 2 M_IVA_00001 CG1 C 0 3.739 13.698 8.339 3 M_IVA_00001 CG2 C 0 5.546 13.090 6.475 4 M_IVA_00001 C C 0 5.968 14.835 9.553 5 M_IVA_00001 O O 0 5.495 15.846 9.931 6 M_IVA_00001 OXT O 0 6.278 14.269 10.756 7 M_IVA_00001 HA1 H 0 7.139 14.260 7.906 8 M_IVA_00001 HA2 H 0 6.620 13.002 8.756 9 M_IVA_00001 HB H 0 5.026 14.846 7.311 10 M_IVA_00001 HG11 H 0 3.047 13.630 7.663 11 M_IVA_00001 HG12 H 0 3.543 14.442 8.929 12 M_IVA_00001 HG13 H 0 3.770 12.876 8.854 13 M_IVA_00001 HG21 H 0 6.242 13.568 5.997 14 M_IVA_00001 HG22 H 0 5.894 12.243 6.790 15 M_IVA_00001 HG23 H 0 4.797 12.933 5.880 16 M_IVA_00001 HXT H 0 6.293 14.858 11.341 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IVA_00001 CA CB SING 1 M_IVA_00001 CA C SING 2 M_IVA_00001 CA HA1 SING 3 M_IVA_00001 CA HA2 SING 4 M_IVA_00001 CB CG1 SING 5 M_IVA_00001 CB CG2 SING 6 M_IVA_00001 CB HB SING 7 M_IVA_00001 CG1 HG11 SING 8 M_IVA_00001 CG1 HG12 SING 9 M_IVA_00001 CG1 HG13 SING 10 M_IVA_00001 CG2 HG21 SING 11 M_IVA_00001 CG2 HG22 SING 12 M_IVA_00001 CG2 HG23 SING 13 M_IVA_00001 C O DOUB 14 M_IVA_00001 C OXT SING 15 M_IVA_00001 OXT HXT SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IVA_00001 SMILES 'CC(C)CC(=O)O' M_IVA_00001 SMILES_CANONICAL 'CC(C)CC(=O)O' M_IVA_00001 InChI 'InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)' M_IVA_00001 InChIKey GWYFCOCPABKNJV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_IVA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IXM_00001 # _pdbx_chem_comp_model.id M_IXM_00001 _pdbx_chem_comp_model.comp_id IXM # _pdbx_chem_comp_model_reference.model_id M_IXM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TUNQAU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IXM_00001 experiment_temperature 295.0 M_IXM_00001 publication_doi None M_IXM_00001 r_factor 4.7 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IXM_00001 C1 C 0 14.684 4.479 14.258 1 M_IXM_00001 C2 C 0 14.903 3.375 15.182 2 M_IXM_00001 C3 C 0 15.765 4.465 13.378 3 M_IXM_00001 N4 N 0 16.623 3.414 13.720 4 M_IXM_00001 C5 C 0 15.898 5.377 12.349 5 M_IXM_00001 C7 C 0 14.900 6.316 12.215 6 M_IXM_00001 C9 C 0 13.819 6.357 13.078 7 M_IXM_00001 C11 C 0 13.701 5.444 14.109 8 M_IXM_00001 C13 C 0 16.168 2.708 14.785 9 M_IXM_00001 C14 C 0 16.835 1.596 15.276 10 M_IXM_00001 C15 C 0 18.044 1.137 14.605 11 M_IXM_00001 N16 N 0 18.460 0.018 15.243 12 M_IXM_00001 C17 C 0 17.597 -0.308 16.294 13 M_IXM_00001 C18 C 0 16.577 0.643 16.350 14 M_IXM_00001 C19 C 0 17.720 -1.345 17.183 15 M_IXM_00001 C20 C 0 16.876 -1.451 18.178 16 M_IXM_00001 C21 C 0 15.724 -0.555 18.251 17 M_IXM_00001 C22 C 0 15.612 0.490 17.352 18 M_IXM_00001 O23 O 0 18.621 1.633 13.606 19 M_IXM_00001 N24 N 0 14.196 2.920 16.166 20 M_IXM_00001 O39 O 0 13.049 3.687 16.353 21 M_IXM_00001 HN4 H 0 17.474 3.207 13.236 22 M_IXM_00001 HC5 H 0 16.745 5.354 11.680 23 M_IXM_00001 HC7 H 0 14.963 7.040 11.416 24 M_IXM_00001 HC9 H 0 13.058 7.112 12.944 25 M_IXM_00001 H11 H 0 12.860 5.481 14.785 26 M_IXM_00001 H16 H 0 19.275 -0.506 14.996 27 M_IXM_00001 H19 H 0 18.511 -2.071 17.063 28 M_IXM_00001 H20 H 0 17.030 -2.198 18.943 29 M_IXM_00001 H21 H 0 14.964 -0.708 19.003 30 M_IXM_00001 H22 H 0 14.787 1.183 17.423 31 M_IXM_00001 H39 H 0 12.547 3.335 17.078 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IXM_00001 C1 C2 SING 1 M_IXM_00001 C1 C3 DOUB 2 M_IXM_00001 C1 C11 SING 3 M_IXM_00001 C2 C13 SING 4 M_IXM_00001 C2 N24 DOUB 5 M_IXM_00001 C3 N4 SING 6 M_IXM_00001 C3 C5 SING 7 M_IXM_00001 N4 C13 SING 8 M_IXM_00001 N4 HN4 SING 9 M_IXM_00001 C5 C7 DOUB 10 M_IXM_00001 C5 HC5 SING 11 M_IXM_00001 C7 C9 SING 12 M_IXM_00001 C7 HC7 SING 13 M_IXM_00001 C9 C11 DOUB 14 M_IXM_00001 C9 HC9 SING 15 M_IXM_00001 C11 H11 SING 16 M_IXM_00001 C13 C14 DOUB 17 M_IXM_00001 C14 C15 SING 18 M_IXM_00001 C14 C18 SING 19 M_IXM_00001 C15 N16 SING 20 M_IXM_00001 C15 O23 DOUB 21 M_IXM_00001 N16 C17 SING 22 M_IXM_00001 N16 H16 SING 23 M_IXM_00001 C17 C18 DOUB 24 M_IXM_00001 C17 C19 SING 25 M_IXM_00001 C18 C22 SING 26 M_IXM_00001 C19 C20 DOUB 27 M_IXM_00001 C19 H19 SING 28 M_IXM_00001 C20 C21 SING 29 M_IXM_00001 C20 H20 SING 30 M_IXM_00001 C21 C22 DOUB 31 M_IXM_00001 C21 H21 SING 32 M_IXM_00001 C22 H22 SING 33 M_IXM_00001 N24 O39 SING 34 M_IXM_00001 O39 H39 SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IXM_00001 SMILES 'c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N3)C(=O)N2' M_IXM_00001 SMILES_CANONICAL 'c1ccc2c(c1)/C(=C/3\C(=N\O)\c4ccccc4N3)/C(=O)N2' M_IXM_00001 InChI ;InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+ ; M_IXM_00001 InChIKey HBDSHCUSXQATPO-BGBJRWHRSA-N # _pdbx_chem_comp_model_audit.model_id M_IXM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_IZP_00001 # _pdbx_chem_comp_model.id M_IZP_00001 _pdbx_chem_comp_model.comp_id IZP # _pdbx_chem_comp_model_reference.model_id M_IZP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IBPRAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IZP_00001 experiment_temperature 295.0 M_IZP_00001 publication_doi None M_IZP_00001 r_factor 3.9 M_IZP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IZP_00001 C1 C 0 -5.417 2.733 4.216 1 M_IZP_00001 O1 O 0 -4.850 3.893 4.407 2 M_IZP_00001 C2 C 0 -1.324 -1.069 7.415 3 M_IZP_00001 O2 O 0 -6.521 2.460 4.660 4 M_IZP_00001 C3 C 0 -0.322 -2.053 6.806 5 M_IZP_00001 C4 C 0 -1.010 -3.231 6.160 6 M_IZP_00001 C5 C 0 0.674 -2.523 7.859 7 M_IZP_00001 C6 C 0 -4.577 1.746 3.444 8 M_IZP_00001 C7 C 0 -5.462 0.860 2.579 9 M_IZP_00001 C8 C 0 -3.728 0.987 4.458 10 M_IZP_00001 C9 C 0 -2.428 1.373 4.722 11 M_IZP_00001 C10 C 0 -1.663 0.711 5.665 12 M_IZP_00001 C11 C 0 -2.170 -0.356 6.389 13 M_IZP_00001 C12 C 0 -3.476 -0.725 6.138 14 M_IZP_00001 C13 C 0 -4.243 -0.067 5.188 15 M_IZP_00001 HO1 H 0 -5.498 4.452 4.992 16 M_IZP_00001 H2 H 0 -1.868 -1.611 8.091 17 M_IZP_00001 H2A H 0 -0.818 -0.452 7.935 18 M_IZP_00001 H3 H 0 0.199 -1.586 6.093 19 M_IZP_00001 H4 H 0 -1.457 -3.713 6.903 20 M_IZP_00001 H4A H 0 -0.303 -3.796 5.735 21 M_IZP_00001 H4B H 0 -1.730 -2.956 5.503 22 M_IZP_00001 H5 H 0 0.139 -3.065 8.540 23 M_IZP_00001 H5A H 0 1.097 -1.782 8.280 24 M_IZP_00001 H5B H 0 1.293 -3.150 7.442 25 M_IZP_00001 H6 H 0 -4.012 2.285 2.893 26 M_IZP_00001 H7 H 0 -6.087 0.339 3.149 27 M_IZP_00001 H7A H 0 -5.880 1.429 1.914 28 M_IZP_00001 H7B H 0 -4.955 0.248 2.060 29 M_IZP_00001 H9 H 0 -2.088 2.102 4.203 30 M_IZP_00001 H10 H 0 -0.752 0.999 5.848 31 M_IZP_00001 H12 H 0 -3.887 -1.493 6.705 32 M_IZP_00001 H13 H 0 -5.147 -0.373 5.042 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IZP_00001 O2 C1 DOUB 1 M_IZP_00001 C1 C6 SING 2 M_IZP_00001 C1 O1 SING 3 M_IZP_00001 O1 HO1 SING 4 M_IZP_00001 C11 C2 SING 5 M_IZP_00001 C2 C3 SING 6 M_IZP_00001 C2 H2 SING 7 M_IZP_00001 C2 H2A SING 8 M_IZP_00001 C3 C4 SING 9 M_IZP_00001 C3 C5 SING 10 M_IZP_00001 C3 H3 SING 11 M_IZP_00001 C4 H4 SING 12 M_IZP_00001 C4 H4A SING 13 M_IZP_00001 C4 H4B SING 14 M_IZP_00001 C5 H5 SING 15 M_IZP_00001 C5 H5A SING 16 M_IZP_00001 C5 H5B SING 17 M_IZP_00001 C7 C6 SING 18 M_IZP_00001 C6 C8 SING 19 M_IZP_00001 C6 H6 SING 20 M_IZP_00001 C7 H7 SING 21 M_IZP_00001 C7 H7A SING 22 M_IZP_00001 C7 H7B SING 23 M_IZP_00001 C8 C13 DOUB 24 M_IZP_00001 C8 C9 SING 25 M_IZP_00001 C9 C10 DOUB 26 M_IZP_00001 C9 H9 SING 27 M_IZP_00001 C10 C11 SING 28 M_IZP_00001 C10 H10 SING 29 M_IZP_00001 C12 C11 DOUB 30 M_IZP_00001 C13 C12 SING 31 M_IZP_00001 C12 H12 SING 32 M_IZP_00001 C13 H13 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IZP_00001 SMILES 'CC(C)Cc1ccc(cc1)C(C)C(=O)O' M_IZP_00001 SMILES_CANONICAL 'C[C@H](c1ccc(cc1)CC(C)C)C(=O)O' M_IZP_00001 InChI ;InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1 ; M_IZP_00001 InChIKey HEFNNWSXXWATRW-SNVBAGLBSA-N # _pdbx_chem_comp_model_audit.model_id M_IZP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_J0Z_00001 # _pdbx_chem_comp_model.id M_J0Z_00001 _pdbx_chem_comp_model.comp_id J0Z # _pdbx_chem_comp_model_reference.model_id M_J0Z_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAMHIC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_J0Z_00001 experiment_temperature 295.0 M_J0Z_00001 publication_doi None M_J0Z_00001 r_factor 10.12 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_J0Z_00001 CAA C 0 3.634 9.818 -0.678 1 M_J0Z_00001 CAJ C 0 2.909 11.043 -0.225 2 M_J0Z_00001 OAB O 0 2.387 11.968 -1.157 3 M_J0Z_00001 OAI O 0 2.745 11.190 1.227 4 M_J0Z_00001 CAH C 0 3.456 10.084 1.943 5 M_J0Z_00001 CAK C 0 2.393 9.058 2.339 6 M_J0Z_00001 CAF C 0 2.316 7.857 1.645 7 M_J0Z_00001 CAD C 0 1.393 6.890 2.028 8 M_J0Z_00001 CAC C 0 0.548 7.127 3.106 9 M_J0Z_00001 CAE C 0 0.625 8.329 3.800 10 M_J0Z_00001 CAG C 0 1.548 9.295 3.417 11 M_J0Z_00001 HAA H 0 3.021 9.230 -1.127 12 M_J0Z_00001 HAAA H 0 4.337 10.065 -1.279 13 M_J0Z_00001 HAAB H 0 4.006 9.368 0.084 14 M_J0Z_00001 HAH H 0 4.200 9.620 1.279 15 M_J0Z_00001 HAHA H 0 3.958 10.474 2.840 16 M_J0Z_00001 HAF H 0 2.882 7.699 0.923 17 M_J0Z_00001 HAD H 0 1.341 6.087 1.564 18 M_J0Z_00001 HAC H 0 -0.070 6.480 3.364 19 M_J0Z_00001 HAE H 0 0.060 8.486 4.522 20 M_J0Z_00001 HAG H 0 1.600 10.098 3.881 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_J0Z_00001 CAA CAJ SING 1 M_J0Z_00001 CAJ OAB DOUB 2 M_J0Z_00001 CAJ OAI SING 3 M_J0Z_00001 OAI CAH SING 4 M_J0Z_00001 CAH CAK SING 5 M_J0Z_00001 CAK CAF DOUB 6 M_J0Z_00001 CAK CAG SING 7 M_J0Z_00001 CAF CAD SING 8 M_J0Z_00001 CAD CAC DOUB 9 M_J0Z_00001 CAC CAE SING 10 M_J0Z_00001 CAE CAG DOUB 11 M_J0Z_00001 CAA HAA SING 12 M_J0Z_00001 CAA HAAA SING 13 M_J0Z_00001 CAA HAAB SING 14 M_J0Z_00001 CAH HAH SING 15 M_J0Z_00001 CAH HAHA SING 16 M_J0Z_00001 CAF HAF SING 17 M_J0Z_00001 CAD HAD SING 18 M_J0Z_00001 CAC HAC SING 19 M_J0Z_00001 CAE HAE SING 20 M_J0Z_00001 CAG HAG SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_J0Z_00001 SMILES 'CC(=O)OCc1ccccc1' M_J0Z_00001 SMILES_CANONICAL 'CC(=O)OCc1ccccc1' M_J0Z_00001 InChI 'InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3' M_J0Z_00001 InChIKey QUKGYYKBILRGFE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_J0Z_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_J1Z_00001 # _pdbx_chem_comp_model.id M_J1Z_00001 _pdbx_chem_comp_model.comp_id J1Z # _pdbx_chem_comp_model_reference.model_id M_J1Z_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZEZHAP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_J1Z_00001 experiment_temperature 95.0 M_J1Z_00001 publication_doi 10.1021/cg3004245 M_J1Z_00001 r_factor 3.56 M_J1Z_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_J1Z_00001 CAA C 0 4.409 0.780 1.800 1 M_J1Z_00001 CAB C 0 6.731 -0.780 -1.800 2 M_J1Z_00001 CAC C 0 3.985 0.756 0.521 3 M_J1Z_00001 CAD C 0 7.155 -0.756 -0.521 4 M_J1Z_00001 SAE S 0 5.999 0.136 2.027 5 M_J1Z_00001 SAF S 0 5.141 -0.136 -2.027 6 M_J1Z_00001 CAG C 0 4.994 0.189 -0.333 7 M_J1Z_00001 CAH C 0 6.146 -0.189 0.333 8 M_J1Z_00001 HAA H 0 3.882 1.120 2.514 9 M_J1Z_00001 HAB H 0 7.258 -1.120 -2.514 10 M_J1Z_00001 HAC H 0 3.139 1.070 0.224 11 M_J1Z_00001 HAD H 0 8.001 -1.070 -0.224 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_J1Z_00001 CAA CAC DOUB 1 M_J1Z_00001 CAA SAE SING 2 M_J1Z_00001 CAB CAD DOUB 3 M_J1Z_00001 CAB SAF SING 4 M_J1Z_00001 CAC CAG SING 5 M_J1Z_00001 CAD CAH SING 6 M_J1Z_00001 SAE CAH SING 7 M_J1Z_00001 SAF CAG SING 8 M_J1Z_00001 CAG CAH DOUB 9 M_J1Z_00001 CAA HAA SING 10 M_J1Z_00001 CAB HAB SING 11 M_J1Z_00001 CAC HAC SING 12 M_J1Z_00001 CAD HAD SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_J1Z_00001 SMILES c1csc2c1scc2 M_J1Z_00001 SMILES_CANONICAL c1csc2c1scc2 M_J1Z_00001 InChI 'InChI=1S/C6H4S2/c1-3-7-6-2-4-8-5(1)6/h1-4H' M_J1Z_00001 InChIKey VJYJJHQEVLEOFL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_J1Z_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_J2Z_00001 # _pdbx_chem_comp_model.id M_J2Z_00001 _pdbx_chem_comp_model.comp_id J2Z # _pdbx_chem_comp_model_reference.model_id M_J2Z_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HXESTR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_J2Z_00001 experiment_temperature 295.0 M_J2Z_00001 publication_doi None M_J2Z_00001 r_factor 6.7 M_J2Z_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_J2Z_00001 O1 O 0 7.128 11.979 1.445 1 M_J2Z_00001 C7 C 0 6.150 11.285 1.640 2 M_J2Z_00001 C8 C 0 5.435 11.202 3.003 3 M_J2Z_00001 O2 O 0 6.341 11.097 4.072 4 M_J2Z_00001 C9 C 0 4.576 9.930 2.899 5 M_J2Z_00001 C10 C 0 5.102 9.210 1.657 6 M_J2Z_00001 C5 C 0 5.471 10.360 0.686 7 M_J2Z_00001 C6 C 0 4.242 11.128 0.166 8 M_J2Z_00001 C12 C 0 4.258 8.132 0.980 9 M_J2Z_00001 C2 C 0 5.045 7.563 -0.214 10 M_J2Z_00001 C3 C 0 5.521 8.677 -1.178 11 M_J2Z_00001 C4 C 0 6.299 9.781 -0.473 12 M_J2Z_00001 C14 C 0 3.852 7.002 1.905 13 M_J2Z_00001 C15 C 0 2.815 6.123 1.193 14 M_J2Z_00001 C16 C 0 3.207 5.784 -0.229 15 M_J2Z_00001 C21 C 0 4.258 6.454 -0.897 16 M_J2Z_00001 C17 C 0 2.479 4.804 -0.909 17 M_J2Z_00001 C18 C 0 2.781 4.440 -2.204 18 M_J2Z_00001 O3 O 0 2.005 3.484 -2.799 19 M_J2Z_00001 C19 C 0 3.842 5.060 -2.852 20 M_J2Z_00001 C20 C 0 4.554 6.042 -2.190 21 M_J2Z_00001 H8 H 0 4.905 11.963 3.130 22 M_J2Z_00001 HO2 H 0 6.777 11.852 4.108 23 M_J2Z_00001 H19 H 0 4.681 9.341 3.717 24 M_J2Z_00001 H29 H 0 3.704 9.803 2.958 25 M_J2Z_00001 H10 H 0 5.994 8.935 1.995 26 M_J2Z_00001 H16 H 0 3.643 10.652 -0.305 27 M_J2Z_00001 H26 H 0 3.582 11.187 0.892 28 M_J2Z_00001 H36 H 0 4.498 11.870 -0.399 29 M_J2Z_00001 H12 H 0 3.419 8.584 0.673 30 M_J2Z_00001 H2 H 0 5.861 7.255 0.235 31 M_J2Z_00001 H13 H 0 4.712 9.138 -1.604 32 M_J2Z_00001 H23 H 0 6.004 8.289 -2.019 33 M_J2Z_00001 H14 H 0 6.370 10.560 -1.182 34 M_J2Z_00001 H24 H 0 7.225 9.397 -0.094 35 M_J2Z_00001 H114 H 0 4.640 6.443 2.183 36 M_J2Z_00001 H214 H 0 3.470 7.347 2.747 37 M_J2Z_00001 H115 H 0 1.893 6.720 1.276 38 M_J2Z_00001 H215 H 0 2.646 5.335 1.643 39 M_J2Z_00001 H17 H 0 1.750 4.135 -0.415 40 M_J2Z_00001 HO3 H 0 2.401 3.397 -3.568 41 M_J2Z_00001 H19A H 0 4.070 4.948 -3.662 42 M_J2Z_00001 H20 H 0 5.169 6.387 -2.653 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_J2Z_00001 O2 C8 SING 1 M_J2Z_00001 C8 C9 SING 2 M_J2Z_00001 C8 C7 SING 3 M_J2Z_00001 O1 C7 DOUB 4 M_J2Z_00001 C9 C10 SING 5 M_J2Z_00001 C7 C5 SING 6 M_J2Z_00001 C6 C5 SING 7 M_J2Z_00001 C10 C5 SING 8 M_J2Z_00001 C10 C12 SING 9 M_J2Z_00001 C5 C4 SING 10 M_J2Z_00001 C14 C12 SING 11 M_J2Z_00001 C14 C15 SING 12 M_J2Z_00001 C12 C2 SING 13 M_J2Z_00001 C4 C3 SING 14 M_J2Z_00001 C15 C16 SING 15 M_J2Z_00001 C2 C3 SING 16 M_J2Z_00001 C2 C21 SING 17 M_J2Z_00001 C16 C21 DOUB 18 M_J2Z_00001 C16 C17 SING 19 M_J2Z_00001 C21 C20 SING 20 M_J2Z_00001 C17 C18 DOUB 21 M_J2Z_00001 C20 C19 DOUB 22 M_J2Z_00001 C18 C19 SING 23 M_J2Z_00001 C18 O3 SING 24 M_J2Z_00001 C8 H8 SING 25 M_J2Z_00001 O2 HO2 SING 26 M_J2Z_00001 C9 H19 SING 27 M_J2Z_00001 C9 H29 SING 28 M_J2Z_00001 C10 H10 SING 29 M_J2Z_00001 C6 H16 SING 30 M_J2Z_00001 C6 H26 SING 31 M_J2Z_00001 C6 H36 SING 32 M_J2Z_00001 C12 H12 SING 33 M_J2Z_00001 C2 H2 SING 34 M_J2Z_00001 C3 H13 SING 35 M_J2Z_00001 C3 H23 SING 36 M_J2Z_00001 C4 H14 SING 37 M_J2Z_00001 C4 H24 SING 38 M_J2Z_00001 C14 H114 SING 39 M_J2Z_00001 C14 H214 SING 40 M_J2Z_00001 C15 H115 SING 41 M_J2Z_00001 C15 H215 SING 42 M_J2Z_00001 C17 H17 SING 43 M_J2Z_00001 O3 HO3 SING 44 M_J2Z_00001 C19 H19A SING 45 M_J2Z_00001 C20 H20 SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_J2Z_00001 SMILES 'CC12CCC3c4ccc(cc4CCC3C1CC(C2=O)O)O' M_J2Z_00001 SMILES_CANONICAL 'C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C2=O)O)O' M_J2Z_00001 InChI ;InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 ; M_J2Z_00001 InChIKey WPOCIZJTELRQMF-QFXBJFAPSA-N # _pdbx_chem_comp_model_audit.model_id M_J2Z_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_J3Z_00001 # _pdbx_chem_comp_model.id M_J3Z_00001 _pdbx_chem_comp_model.comp_id J3Z # _pdbx_chem_comp_model_reference.model_id M_J3Z_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ESTRON14 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_J3Z_00001 experiment_temperature 20.0 M_J3Z_00001 publication_doi 10.1021/ja061080v M_J3Z_00001 r_factor 1.7 M_J3Z_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_J3Z_00001 C2 C 0 -7.898 -4.929 1.571 1 M_J3Z_00001 C4 C 0 -8.172 -6.194 -0.650 2 M_J3Z_00001 C5 C 0 -6.971 -5.427 -1.195 3 M_J3Z_00001 C6 C 0 -7.423 -4.199 -2.020 4 M_J3Z_00001 O1 O 0 -6.322 -7.081 -2.875 5 M_J3Z_00001 O3 O 0 -10.432 -1.915 5.714 6 M_J3Z_00001 C7 C 0 -6.028 -6.171 -2.117 7 M_J3Z_00001 C8 C 0 -4.625 -5.595 -1.945 8 M_J3Z_00001 C9 C 0 -4.729 -4.609 -0.756 9 M_J3Z_00001 C10 C 0 -6.012 -5.066 -0.040 10 M_J3Z_00001 C12 C 0 -6.682 -4.171 0.992 11 M_J3Z_00001 C3 C 0 -8.866 -5.378 0.460 12 M_J3Z_00001 C14 C 0 -5.770 -3.753 2.143 13 M_J3Z_00001 C15 C 0 -6.476 -2.691 2.985 14 M_J3Z_00001 C16 C 0 -7.896 -3.081 3.344 15 M_J3Z_00001 C21 C 0 -8.574 -4.121 2.674 16 M_J3Z_00001 C17 C 0 -8.540 -2.365 4.363 17 M_J3Z_00001 C18 C 0 -9.849 -2.667 4.735 18 M_J3Z_00001 C19 C 0 -10.524 -3.709 4.095 19 M_J3Z_00001 C20 C 0 -9.882 -4.419 3.082 20 M_J3Z_00001 H2 H 0 -7.546 -5.845 2.067 21 M_J3Z_00001 H14 H 0 -7.765 -7.097 -0.191 22 M_J3Z_00001 H24 H 0 -8.910 -6.346 -1.441 23 M_J3Z_00001 H16 H 0 -7.993 -4.556 -2.838 24 M_J3Z_00001 H26 H 0 -8.019 -3.567 -1.413 25 M_J3Z_00001 H36 H 0 -6.577 -3.651 -2.346 26 M_J3Z_00001 HO3 H 0 -11.327 -2.194 5.951 27 M_J3Z_00001 H18 H 0 -4.371 -5.090 -2.879 28 M_J3Z_00001 H28 H 0 -3.987 -6.441 -1.679 29 M_J3Z_00001 H19 H 0 -4.909 -3.608 -1.154 30 M_J3Z_00001 H29 H 0 -3.864 -4.744 -0.104 31 M_J3Z_00001 H10 H 0 -5.724 -6.019 0.424 32 M_J3Z_00001 H12 H 0 -7.037 -3.221 0.567 33 M_J3Z_00001 H13 H 0 -9.263 -4.463 0.014 34 M_J3Z_00001 H23 H 0 -9.613 -6.046 0.893 35 M_J3Z_00001 H114 H 0 -4.856 -3.309 1.743 36 M_J3Z_00001 H214 H 0 -5.627 -4.633 2.774 37 M_J3Z_00001 H115 H 0 -5.932 -2.551 3.921 38 M_J3Z_00001 H215 H 0 -6.553 -1.796 2.364 39 M_J3Z_00001 H17 H 0 -7.975 -1.587 4.861 40 M_J3Z_00001 H19A H 0 -11.535 -3.923 4.417 41 M_J3Z_00001 H20 H 0 -10.440 -5.230 2.630 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_J3Z_00001 C8 C9 SING 1 M_J3Z_00001 C8 C7 SING 2 M_J3Z_00001 O1 C7 DOUB 3 M_J3Z_00001 C9 C10 SING 4 M_J3Z_00001 C7 C5 SING 5 M_J3Z_00001 C6 C5 SING 6 M_J3Z_00001 C5 C10 SING 7 M_J3Z_00001 C5 C4 SING 8 M_J3Z_00001 C10 C12 SING 9 M_J3Z_00001 C14 C12 SING 10 M_J3Z_00001 C14 C15 SING 11 M_J3Z_00001 C12 C2 SING 12 M_J3Z_00001 C4 C3 SING 13 M_J3Z_00001 C15 C16 SING 14 M_J3Z_00001 C2 C3 SING 15 M_J3Z_00001 C2 C21 SING 16 M_J3Z_00001 C16 C21 DOUB 17 M_J3Z_00001 C16 C17 SING 18 M_J3Z_00001 C21 C20 SING 19 M_J3Z_00001 C17 C18 DOUB 20 M_J3Z_00001 C20 C19 DOUB 21 M_J3Z_00001 C18 C19 SING 22 M_J3Z_00001 C18 O3 SING 23 M_J3Z_00001 C2 H2 SING 24 M_J3Z_00001 C4 H14 SING 25 M_J3Z_00001 C4 H24 SING 26 M_J3Z_00001 C6 H16 SING 27 M_J3Z_00001 C6 H26 SING 28 M_J3Z_00001 C6 H36 SING 29 M_J3Z_00001 O3 HO3 SING 30 M_J3Z_00001 C8 H18 SING 31 M_J3Z_00001 C8 H28 SING 32 M_J3Z_00001 C9 H19 SING 33 M_J3Z_00001 C9 H29 SING 34 M_J3Z_00001 C10 H10 SING 35 M_J3Z_00001 C12 H12 SING 36 M_J3Z_00001 C3 H13 SING 37 M_J3Z_00001 C3 H23 SING 38 M_J3Z_00001 C14 H114 SING 39 M_J3Z_00001 C14 H214 SING 40 M_J3Z_00001 C15 H115 SING 41 M_J3Z_00001 C15 H215 SING 42 M_J3Z_00001 C17 H17 SING 43 M_J3Z_00001 C19 H19A SING 44 M_J3Z_00001 C20 H20 SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_J3Z_00001 SMILES 'CC12CCC3c4ccc(cc4CCC3C1CCC2=O)O' M_J3Z_00001 SMILES_CANONICAL 'C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O' M_J3Z_00001 InChI ;InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 ; M_J3Z_00001 InChIKey DNXHEGUUPJUMQT-CBZIJGRNSA-N # _pdbx_chem_comp_model_audit.model_id M_J3Z_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_J77_00001 # _pdbx_chem_comp_model.id M_J77_00001 _pdbx_chem_comp_model.comp_id J77 # _pdbx_chem_comp_model_reference.model_id M_J77_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TALJOF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_J77_00001 experiment_temperature 295.0 M_J77_00001 publication_doi 10.1107/S0108270190013439 M_J77_00001 r_factor 7.9 M_J77_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_J77_00001 C1 C 0 3.917 0.654 12.394 1 M_J77_00001 C2 C 0 3.156 -0.387 11.649 2 M_J77_00001 C3 C 0 3.570 -1.708 11.533 3 M_J77_00001 C4 C 0 2.847 -2.568 10.812 4 M_J77_00001 C5 C 0 1.685 -2.098 10.167 5 M_J77_00001 N4 N 0 1.301 -0.831 10.317 6 M_J77_00001 N3 N 0 2.033 0.013 11.081 7 M_J77_00001 N6 N 0 0.882 -2.910 9.393 8 M_J77_00001 C7 C 0 1.520 -3.950 8.595 9 M_J77_00001 C8 C 0 0.513 -4.966 8.106 10 M_J77_00001 C9 C 0 -0.629 -4.331 7.303 11 M_J77_00001 C10 C 0 -1.244 -3.249 8.195 12 M_J77_00001 C11 C 0 -0.241 -2.261 8.701 13 M_J77_00001 C12 C 0 -1.622 -5.360 6.850 14 M_J77_00001 C13 C 0 -2.590 -4.877 5.800 15 M_J77_00001 O14 O 0 -3.521 -5.917 5.565 16 M_J77_00001 C15 C 0 -4.554 -5.699 4.702 17 M_J77_00001 C16 C 0 -4.765 -4.548 3.988 18 M_J77_00001 C17 C 0 -5.837 -4.465 3.125 19 M_J77_00001 C18 C 0 -6.738 -5.499 2.977 20 M_J77_00001 C19 C 0 -6.531 -6.653 3.723 21 M_J77_00001 C20 C 0 -5.464 -6.741 4.560 22 M_J77_00001 C21 C 0 -7.897 -5.326 2.059 23 M_J77_00001 O22 O 0 -8.135 -4.314 1.480 24 M_J77_00001 O23 O 0 -8.608 -6.426 1.938 25 M_J77_00001 C24 C 0 -9.788 -6.406 1.029 26 M_J77_00001 C25 C 0 -10.287 -7.659 0.766 27 M_J77_00001 H11 H 0 4.775 0.750 12.110 28 M_J77_00001 H12 H 0 4.159 0.289 13.426 29 M_J77_00001 H13 H 0 3.510 1.312 12.479 30 M_J77_00001 H3 H 0 4.336 -2.014 11.899 31 M_J77_00001 H4 H 0 3.084 -3.447 10.741 32 M_J77_00001 H71 H 0 2.001 -3.540 7.793 33 M_J77_00001 H72 H 0 2.160 -4.344 9.030 34 M_J77_00001 H81 H 0 0.981 -5.613 7.450 35 M_J77_00001 H82 H 0 0.123 -5.467 8.898 36 M_J77_00001 H9 H 0 -0.221 -3.944 6.555 37 M_J77_00001 H101 H 0 -1.611 -3.783 8.977 38 M_J77_00001 H102 H 0 -1.888 -2.823 7.687 39 M_J77_00001 H111 H 0 0.089 -1.743 8.003 40 M_J77_00001 H112 H 0 -0.676 -1.577 9.319 41 M_J77_00001 H121 H 0 -2.158 -5.651 7.661 42 M_J77_00001 H122 H 0 -1.284 -6.092 6.582 43 M_J77_00001 H131 H 0 -3.003 -4.192 6.160 44 M_J77_00001 H132 H 0 -2.246 -4.609 4.976 45 M_J77_00001 H16 H 0 -4.094 -3.947 3.975 46 M_J77_00001 H17 H 0 -6.083 -3.621 2.764 47 M_J77_00001 H19 H 0 -7.176 -7.346 3.712 48 M_J77_00001 H20 H 0 -5.385 -7.467 5.081 49 M_J77_00001 H241 H 0 -9.320 -6.133 0.072 50 M_J77_00001 H242 H 0 -10.287 -5.455 1.395 51 M_J77_00001 H251 H 0 -10.599 -8.134 1.708 52 M_J77_00001 H252 H 0 -9.508 -8.270 0.287 53 M_J77_00001 H253 H 0 -11.153 -7.575 0.093 54 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_J77_00001 C1 C2 SING 1 M_J77_00001 C1 H11 SING 2 M_J77_00001 C1 H12 SING 3 M_J77_00001 C1 H13 SING 4 M_J77_00001 C2 C3 SING 5 M_J77_00001 C2 N3 DOUB 6 M_J77_00001 C3 C4 DOUB 7 M_J77_00001 C3 H3 SING 8 M_J77_00001 C4 C5 SING 9 M_J77_00001 C4 H4 SING 10 M_J77_00001 C5 N4 DOUB 11 M_J77_00001 C5 N6 SING 12 M_J77_00001 N4 N3 SING 13 M_J77_00001 N6 C7 SING 14 M_J77_00001 N6 C11 SING 15 M_J77_00001 C7 C8 SING 16 M_J77_00001 C7 H71 SING 17 M_J77_00001 C7 H72 SING 18 M_J77_00001 C8 C9 SING 19 M_J77_00001 C8 H81 SING 20 M_J77_00001 C8 H82 SING 21 M_J77_00001 C9 C10 SING 22 M_J77_00001 C9 C12 SING 23 M_J77_00001 C9 H9 SING 24 M_J77_00001 C10 C11 SING 25 M_J77_00001 C10 H101 SING 26 M_J77_00001 C10 H102 SING 27 M_J77_00001 C11 H111 SING 28 M_J77_00001 C11 H112 SING 29 M_J77_00001 C12 C13 SING 30 M_J77_00001 C12 H121 SING 31 M_J77_00001 C12 H122 SING 32 M_J77_00001 C13 O14 SING 33 M_J77_00001 C13 H131 SING 34 M_J77_00001 C13 H132 SING 35 M_J77_00001 O14 C15 SING 36 M_J77_00001 C15 C16 DOUB 37 M_J77_00001 C15 C20 SING 38 M_J77_00001 C16 C17 SING 39 M_J77_00001 C16 H16 SING 40 M_J77_00001 C17 C18 DOUB 41 M_J77_00001 C17 H17 SING 42 M_J77_00001 C18 C19 SING 43 M_J77_00001 C18 C21 SING 44 M_J77_00001 C19 C20 DOUB 45 M_J77_00001 C19 H19 SING 46 M_J77_00001 C20 H20 SING 47 M_J77_00001 C21 O22 DOUB 48 M_J77_00001 C21 O23 SING 49 M_J77_00001 O23 C24 SING 50 M_J77_00001 C24 C25 SING 51 M_J77_00001 C24 H241 SING 52 M_J77_00001 C24 H242 SING 53 M_J77_00001 C25 H251 SING 54 M_J77_00001 C25 H252 SING 55 M_J77_00001 C25 H253 SING 56 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_J77_00001 SMILES 'CCOC(=O)c1ccc(cc1)OCCC2CCN(CC2)c3ccc(nn3)C' M_J77_00001 SMILES_CANONICAL 'CCOC(=O)c1ccc(cc1)OCCC2CCN(CC2)c3ccc(nn3)C' M_J77_00001 InChI ;InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 ; M_J77_00001 InChIKey KCHIOGFOPPOUJC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_J77_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_JKE_00001 # _pdbx_chem_comp_model.id M_JKE_00001 _pdbx_chem_comp_model.comp_id JKE # _pdbx_chem_comp_model_reference.model_id M_JKE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZLWW01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_JKE_00001 experiment_temperature 295.0 M_JKE_00001 publication_doi 10.1107/S0108270100005898 M_JKE_00001 r_factor 5.67 M_JKE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_JKE_00001 SD S 0 3.608 0.697 2.401 1 M_JKE_00001 CG C 0 2.629 -1.825 0.838 2 M_JKE_00001 CZ C 0 1.597 -0.947 1.430 3 M_JKE_00001 CD1 C 0 0.902 1.005 2.641 4 M_JKE_00001 OD1 O 0 3.817 -1.711 1.086 5 M_JKE_00001 CD2 C 0 -0.745 -0.465 1.748 6 M_JKE_00001 OD2 O 0 2.162 -2.736 0.026 7 M_JKE_00001 CE1 C 0 1.931 0.212 2.132 8 M_JKE_00001 CE2 C 0 0.255 -1.265 1.240 9 M_JKE_00001 CG1 C 0 -0.411 0.669 2.438 10 M_JKE_00001 HSD H 0 3.318 1.795 3.024 11 M_JKE_00001 HD1 H 0 1.110 1.771 3.125 12 M_JKE_00001 HD2 H 0 -1.637 -0.692 1.624 13 M_JKE_00001 HE2 H 0 0.030 -2.030 0.763 14 M_JKE_00001 HG1 H 0 -1.083 1.217 2.773 15 M_JKE_00001 H6 H 0 2.847 -3.232 -0.308 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_JKE_00001 SD CE1 SING 1 M_JKE_00001 SD HSD SING 2 M_JKE_00001 CG CZ SING 3 M_JKE_00001 CG OD1 DOUB 4 M_JKE_00001 CG OD2 SING 5 M_JKE_00001 CZ CE1 DOUB 6 M_JKE_00001 CZ CE2 SING 7 M_JKE_00001 CD1 CE1 SING 8 M_JKE_00001 CD1 CG1 DOUB 9 M_JKE_00001 CD1 HD1 SING 10 M_JKE_00001 CD2 CE2 DOUB 11 M_JKE_00001 CD2 CG1 SING 12 M_JKE_00001 CD2 HD2 SING 13 M_JKE_00001 CE2 HE2 SING 14 M_JKE_00001 CG1 HG1 SING 15 M_JKE_00001 OD2 H6 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_JKE_00001 SMILES 'c1ccc(c(c1)C(=O)O)S' M_JKE_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)O)S' M_JKE_00001 InChI 'InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)' M_JKE_00001 InChIKey NBOMNTLFRHMDEZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_JKE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_JMS_00001 # _pdbx_chem_comp_model.id M_JMS_00001 _pdbx_chem_comp_model.comp_id JMS # _pdbx_chem_comp_model_reference.model_id M_JMS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SAXPAK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_JMS_00001 experiment_temperature 298.0 M_JMS_00001 publication_doi 10.1021/cg300002p M_JMS_00001 r_factor 5.67 M_JMS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_JMS_00001 OXT O 0 2.783 29.088 6.482 1 M_JMS_00001 C7 C 0 2.387 28.162 5.626 2 M_JMS_00001 OH O 0 1.259 27.721 5.642 3 M_JMS_00001 C1 C 0 3.417 27.735 4.653 4 M_JMS_00001 C6 C 0 4.722 28.216 4.759 5 M_JMS_00001 C5 C 0 5.699 27.857 3.881 6 M_JMS_00001 C4 C 0 5.391 26.980 2.857 7 M_JMS_00001 C3 C 0 4.121 26.469 2.725 8 M_JMS_00001 C2 C 0 3.111 26.840 3.611 9 M_JMS_00001 N N 0 1.807 26.369 3.427 10 M_JMS_00001 C1B C 0 1.551 25.224 2.631 11 M_JMS_00001 C2B C 0 1.700 23.945 3.148 12 M_JMS_00001 CL1 CL 0 2.234 23.782 4.787 13 M_JMS_00001 C3B C 0 1.437 22.806 2.388 14 M_JMS_00001 C7B C 0 1.591 21.463 2.877 15 M_JMS_00001 C4B C 0 1.004 23.004 1.079 16 M_JMS_00001 C5B C 0 0.837 24.233 0.525 17 M_JMS_00001 C6B C 0 1.126 25.346 1.318 18 M_JMS_00001 CL2 CL 0 0.927 26.909 0.612 19 M_JMS_00001 H1 H 0 2.083 29.384 7.122 20 M_JMS_00001 H2 H 0 4.931 28.802 5.451 21 M_JMS_00001 H3 H 0 6.560 28.197 3.969 22 M_JMS_00001 H4 H 0 6.051 26.732 2.251 23 M_JMS_00001 H5 H 0 3.935 25.871 2.039 24 M_JMS_00001 H6 H 0 1.275 26.557 4.149 25 M_JMS_00001 H7 H 0 2.490 21.337 3.189 26 M_JMS_00001 H8 H 0 0.977 21.312 3.599 27 M_JMS_00001 H9 H 0 1.409 20.842 2.168 28 M_JMS_00001 H10 H 0 0.820 22.257 0.558 29 M_JMS_00001 H11 H 0 0.541 24.330 -0.351 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_JMS_00001 CL2 C6B SING 1 M_JMS_00001 C5B C4B DOUB 2 M_JMS_00001 C5B C6B SING 3 M_JMS_00001 C4B C3B SING 4 M_JMS_00001 C6B C1B DOUB 5 M_JMS_00001 C3B C7B SING 6 M_JMS_00001 C3B C2B DOUB 7 M_JMS_00001 C1B N SING 8 M_JMS_00001 C1B C2B SING 9 M_JMS_00001 N C2 SING 10 M_JMS_00001 C2B CL1 SING 11 M_JMS_00001 C3 C2 DOUB 12 M_JMS_00001 C3 C4 SING 13 M_JMS_00001 OH C7 DOUB 14 M_JMS_00001 C2 C1 SING 15 M_JMS_00001 C4 C5 DOUB 16 M_JMS_00001 C1 C7 SING 17 M_JMS_00001 C1 C6 DOUB 18 M_JMS_00001 C7 OXT SING 19 M_JMS_00001 C5 C6 SING 20 M_JMS_00001 OXT H1 SING 21 M_JMS_00001 C6 H2 SING 22 M_JMS_00001 C5 H3 SING 23 M_JMS_00001 C4 H4 SING 24 M_JMS_00001 C3 H5 SING 25 M_JMS_00001 N H6 SING 26 M_JMS_00001 C7B H7 SING 27 M_JMS_00001 C7B H8 SING 28 M_JMS_00001 C7B H9 SING 29 M_JMS_00001 C4B H10 SING 30 M_JMS_00001 C5B H11 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_JMS_00001 SMILES 'Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl' M_JMS_00001 SMILES_CANONICAL 'Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl' M_JMS_00001 InChI ;InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) ; M_JMS_00001 InChIKey SBDNJUWAMKYJOX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_JMS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_JO3_00001 # _pdbx_chem_comp_model.id M_JO3_00001 _pdbx_chem_comp_model.comp_id JO3 # _pdbx_chem_comp_model_reference.model_id M_JO3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DLMSUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_JO3_00001 experiment_temperature 295.0 M_JO3_00001 publication_doi 10.1107/S0567740873001871 M_JO3_00001 r_factor 6.1 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_JO3_00001 OAN O 0 0.951 3.978 0.442 1 M_JO3_00001 CAM C 0 1.220 3.193 1.371 2 M_JO3_00001 OAO O 0 0.746 2.004 1.447 3 M_JO3_00001 CAL C 0 2.069 3.632 2.548 4 M_JO3_00001 CAQ C 0 1.135 4.070 3.675 5 M_JO3_00001 CAK C 0 3.033 4.757 2.188 6 M_JO3_00001 CAJ C 0 4.106 4.376 1.219 7 M_JO3_00001 OAP O 0 4.154 3.270 0.689 8 M_JO3_00001 OAG O 0 4.984 5.307 0.992 9 M_JO3_00001 HAL H 0 2.594 2.819 2.871 10 M_JO3_00001 HAQ1 H 0 1.699 4.168 4.455 11 M_JO3_00001 HAQ2 H 0 0.600 4.916 3.428 12 M_JO3_00001 HAQ3 H 0 0.491 3.300 3.963 13 M_JO3_00001 HAK1 H 0 3.519 5.063 3.068 14 M_JO3_00001 HAK2 H 0 2.551 5.565 1.780 15 M_JO3_00001 HAG H 0 5.672 5.016 0.415 16 M_JO3_00001 HAN H 0 0.361 3.555 -0.170 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_JO3_00001 OAN CAM SING 1 M_JO3_00001 CAM OAO DOUB 2 M_JO3_00001 CAM CAL SING 3 M_JO3_00001 CAL CAQ SING 4 M_JO3_00001 CAL CAK SING 5 M_JO3_00001 CAK CAJ SING 6 M_JO3_00001 CAJ OAP DOUB 7 M_JO3_00001 CAJ OAG SING 8 M_JO3_00001 CAL HAL SING 9 M_JO3_00001 CAQ HAQ1 SING 10 M_JO3_00001 CAQ HAQ2 SING 11 M_JO3_00001 CAQ HAQ3 SING 12 M_JO3_00001 CAK HAK1 SING 13 M_JO3_00001 CAK HAK2 SING 14 M_JO3_00001 OAG HAG SING 15 M_JO3_00001 OAN HAN SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_JO3_00001 SMILES 'CC(CC(=O)O)C(=O)O' M_JO3_00001 SMILES_CANONICAL 'C[C@H](CC(=O)O)C(=O)O' M_JO3_00001 InChI 'InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1' M_JO3_00001 InChIKey WXUAQHNMJWJLTG-GSVOUGTGSA-N # _pdbx_chem_comp_model_audit.model_id M_JO3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_JOZ_00001 # _pdbx_chem_comp_model.id M_JOZ_00001 _pdbx_chem_comp_model.comp_id JOZ # _pdbx_chem_comp_model_reference.model_id M_JOZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SOWQOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_JOZ_00001 experiment_temperature 100.0 M_JOZ_00001 publication_doi 10.1021/om800951k M_JOZ_00001 r_factor 6.36 M_JOZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_JOZ_00001 C4 C 0 -0.446 2.733 6.092 1 M_JOZ_00001 C5 C 0 2.182 3.106 3.443 2 M_JOZ_00001 C6 C 0 2.734 1.746 3.568 3 M_JOZ_00001 C7 C 0 0.910 3.295 4.192 4 M_JOZ_00001 C8 C 0 0.686 2.519 5.324 5 M_JOZ_00001 C1 C 0 -1.116 4.507 4.634 6 M_JOZ_00001 C2 C 0 -1.345 3.731 5.749 7 M_JOZ_00001 C3 C 0 -0.009 4.286 3.859 8 M_JOZ_00001 C9 C 0 1.656 1.466 5.746 9 M_JOZ_00001 N10 N 0 2.667 1.220 4.908 10 M_JOZ_00001 O11 O 0 1.531 0.881 6.830 11 M_JOZ_00001 H4 H 0 -0.608 2.193 6.857 12 M_JOZ_00001 H5 H 0 2.024 3.301 2.486 13 M_JOZ_00001 H5A H 0 2.849 3.756 3.777 14 M_JOZ_00001 H6 H 0 2.237 1.141 2.962 15 M_JOZ_00001 H6A H 0 3.680 1.756 3.275 16 M_JOZ_00001 H1 H 0 -1.726 5.197 4.402 17 M_JOZ_00001 H2 H 0 -2.118 3.879 6.283 18 M_JOZ_00001 H3 H 0 0.136 4.816 3.084 19 M_JOZ_00001 HN10 H 0 3.235 0.599 5.135 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_JOZ_00001 C4 C8 DOUB 1 M_JOZ_00001 C4 C2 SING 2 M_JOZ_00001 C5 C6 SING 3 M_JOZ_00001 C5 C7 SING 4 M_JOZ_00001 C6 N10 SING 5 M_JOZ_00001 C7 C8 SING 6 M_JOZ_00001 C7 C3 DOUB 7 M_JOZ_00001 C8 C9 SING 8 M_JOZ_00001 C1 C2 DOUB 9 M_JOZ_00001 C1 C3 SING 10 M_JOZ_00001 C9 N10 SING 11 M_JOZ_00001 C9 O11 DOUB 12 M_JOZ_00001 C4 H4 SING 13 M_JOZ_00001 C5 H5 SING 14 M_JOZ_00001 C5 H5A SING 15 M_JOZ_00001 C6 H6 SING 16 M_JOZ_00001 C6 H6A SING 17 M_JOZ_00001 C1 H1 SING 18 M_JOZ_00001 C2 H2 SING 19 M_JOZ_00001 C3 H3 SING 20 M_JOZ_00001 N10 HN10 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_JOZ_00001 SMILES 'c1ccc2c(c1)CCNC2=O' M_JOZ_00001 SMILES_CANONICAL 'c1ccc2c(c1)CCNC2=O' M_JOZ_00001 InChI 'InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)' M_JOZ_00001 InChIKey YWPMKTWUFVOFPL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_JOZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_JUG_00001 # _pdbx_chem_comp_model.id M_JUG_00001 _pdbx_chem_comp_model.comp_id JUG # _pdbx_chem_comp_model_reference.model_id M_JUG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JUGLON # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_JUG_00001 experiment_temperature 295.0 M_JUG_00001 publication_doi 10.1107/S0567740871004151 M_JUG_00001 r_factor 11.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_JUG_00001 OAA O 0 0.994 -2.592 1.387 1 M_JUG_00001 CAJ C 0 1.187 -1.838 0.467 2 M_JUG_00001 CAF C 0 0.868 -2.238 -0.920 3 M_JUG_00001 CAG C 0 1.119 -1.369 -1.922 4 M_JUG_00001 CAK C 0 1.633 -0.038 -1.744 5 M_JUG_00001 OAB O 0 1.798 0.738 -2.719 6 M_JUG_00001 CAM C 0 1.915 0.384 -0.357 7 M_JUG_00001 CAL C 0 1.749 -0.469 0.714 8 M_JUG_00001 CAH C 0 1.953 -0.123 1.991 9 M_JUG_00001 CAD C 0 2.510 1.146 2.266 10 M_JUG_00001 CAE C 0 2.684 2.061 1.236 11 M_JUG_00001 CAI C 0 2.340 1.676 -0.082 12 M_JUG_00001 OAC O 0 2.631 2.576 -1.016 13 M_JUG_00001 HAF H 0 0.443 -3.208 -1.128 14 M_JUG_00001 HAG H 0 0.918 -1.697 -2.932 15 M_JUG_00001 HAH H 0 1.697 -0.799 2.794 16 M_JUG_00001 HAD H 0 2.800 1.403 3.274 17 M_JUG_00001 HAE H 0 3.075 3.047 1.437 18 M_JUG_00001 HOAC H 0 2.434 2.218 -1.874 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_JUG_00001 OAA CAJ DOUB 1 M_JUG_00001 CAH CAD DOUB 2 M_JUG_00001 CAH CAL SING 3 M_JUG_00001 CAJ CAL SING 4 M_JUG_00001 CAJ CAF SING 5 M_JUG_00001 CAD CAE SING 6 M_JUG_00001 CAL CAM DOUB 7 M_JUG_00001 CAF CAG DOUB 8 M_JUG_00001 CAE CAI DOUB 9 M_JUG_00001 CAM CAI SING 10 M_JUG_00001 CAM CAK SING 11 M_JUG_00001 CAG CAK SING 12 M_JUG_00001 CAI OAC SING 13 M_JUG_00001 CAK OAB DOUB 14 M_JUG_00001 CAF HAF SING 15 M_JUG_00001 CAG HAG SING 16 M_JUG_00001 CAH HAH SING 17 M_JUG_00001 CAD HAD SING 18 M_JUG_00001 CAE HAE SING 19 M_JUG_00001 OAC HOAC SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_JUG_00001 SMILES 'c1cc2c(c(c1)O)C(=O)C=CC2=O' M_JUG_00001 SMILES_CANONICAL 'c1cc2c(c(c1)O)C(=O)C=CC2=O' M_JUG_00001 InChI 'InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H' M_JUG_00001 InChIKey KQPYUDDGWXQXHS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_JUG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_JZ0_00001 # _pdbx_chem_comp_model.id M_JZ0_00001 _pdbx_chem_comp_model.comp_id JZ0 # _pdbx_chem_comp_model_reference.model_id M_JZ0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OCRSOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_JZ0_00001 experiment_temperature 100.0 M_JZ0_00001 publication_doi 10.1039/b813878h M_JZ0_00001 r_factor 4.31 M_JZ0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_JZ0_00001 C9 C 0 0.592 4.680 2.291 1 M_JZ0_00001 C10 C 0 1.483 4.970 3.320 2 M_JZ0_00001 C11 C 0 1.915 3.953 4.162 3 M_JZ0_00001 C12 C 0 1.465 2.655 3.963 4 M_JZ0_00001 C13 C 0 0.580 2.378 2.925 5 M_JZ0_00001 C14 C 0 0.120 3.382 2.073 6 M_JZ0_00001 C15 C 0 -0.840 3.072 0.965 7 M_JZ0_00001 OAB O 0 0.119 1.094 2.713 8 M_JZ0_00001 H9 H 0 0.298 5.381 1.723 9 M_JZ0_00001 H10 H 0 1.795 5.858 3.446 10 M_JZ0_00001 H11 H 0 2.516 4.145 4.871 11 M_JZ0_00001 H12 H 0 1.761 1.956 4.535 12 M_JZ0_00001 H15 H 0 -0.396 2.516 0.293 13 M_JZ0_00001 H15A H 0 -1.142 3.908 0.551 14 M_JZ0_00001 H15B H 0 -1.612 2.590 1.328 15 M_JZ0_00001 HOAB H 0 0.422 0.549 3.244 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_JZ0_00001 C9 C10 DOUB 1 M_JZ0_00001 C9 C14 SING 2 M_JZ0_00001 C10 C11 SING 3 M_JZ0_00001 C11 C12 DOUB 4 M_JZ0_00001 C12 C13 SING 5 M_JZ0_00001 C13 C14 DOUB 6 M_JZ0_00001 C13 OAB SING 7 M_JZ0_00001 C14 C15 SING 8 M_JZ0_00001 C9 H9 SING 9 M_JZ0_00001 C10 H10 SING 10 M_JZ0_00001 C11 H11 SING 11 M_JZ0_00001 C12 H12 SING 12 M_JZ0_00001 C15 H15 SING 13 M_JZ0_00001 C15 H15A SING 14 M_JZ0_00001 C15 H15B SING 15 M_JZ0_00001 OAB HOAB SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_JZ0_00001 SMILES Cc1ccccc1O M_JZ0_00001 SMILES_CANONICAL Cc1ccccc1O M_JZ0_00001 InChI 'InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3' M_JZ0_00001 InChIKey QWVGKYWNOKOFNN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_JZ0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_JZ3_00001 # _pdbx_chem_comp_model.id M_JZ3_00001 _pdbx_chem_comp_model.comp_id JZ3 # _pdbx_chem_comp_model_reference.model_id M_JZ3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIHBOQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_JZ3_00001 experiment_temperature 298.0 M_JZ3_00001 publication_doi 10.1002/asia.201300859 M_JZ3_00001 r_factor 3.61 M_JZ3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_JZ3_00001 CAA C 0 -2.884 11.776 7.468 1 M_JZ3_00001 OAG O 0 -4.224 11.409 7.670 2 M_JZ3_00001 CAI C 0 -4.490 10.429 8.576 3 M_JZ3_00001 CAF C 0 -3.559 9.782 9.359 4 M_JZ3_00001 CAD C 0 -3.933 8.820 10.220 5 M_JZ3_00001 CAC C 0 -5.239 8.460 10.325 6 M_JZ3_00001 CAE C 0 -6.211 9.082 9.540 7 M_JZ3_00001 CAH C 0 -5.821 10.079 8.667 8 M_JZ3_00001 OAB O 0 -6.762 10.692 7.891 9 M_JZ3_00001 HAA H 0 -2.526 12.139 8.281 10 M_JZ3_00001 HAAA H 0 -2.836 12.436 6.773 11 M_JZ3_00001 HAAB H 0 -2.377 11.002 7.212 12 M_JZ3_00001 HAF H 0 -2.661 10.015 9.292 13 M_JZ3_00001 HAD H 0 -3.293 8.397 10.747 14 M_JZ3_00001 HAC H 0 -5.487 7.794 10.925 15 M_JZ3_00001 HAE H 0 -7.104 8.830 9.602 16 M_JZ3_00001 HOAB H 0 -6.398 11.242 7.403 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_JZ3_00001 CAA OAG SING 1 M_JZ3_00001 OAG CAI SING 2 M_JZ3_00001 CAI CAF DOUB 3 M_JZ3_00001 CAI CAH SING 4 M_JZ3_00001 CAF CAD SING 5 M_JZ3_00001 CAD CAC DOUB 6 M_JZ3_00001 CAC CAE SING 7 M_JZ3_00001 CAE CAH DOUB 8 M_JZ3_00001 CAH OAB SING 9 M_JZ3_00001 CAA HAA SING 10 M_JZ3_00001 CAA HAAA SING 11 M_JZ3_00001 CAA HAAB SING 12 M_JZ3_00001 CAF HAF SING 13 M_JZ3_00001 CAD HAD SING 14 M_JZ3_00001 CAC HAC SING 15 M_JZ3_00001 CAE HAE SING 16 M_JZ3_00001 OAB HOAB SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_JZ3_00001 SMILES COc1ccccc1O M_JZ3_00001 SMILES_CANONICAL COc1ccccc1O M_JZ3_00001 InChI 'InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3' M_JZ3_00001 InChIKey LHGVFZTZFXWLCP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_JZ3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_K2B_00001 # _pdbx_chem_comp_model.id M_K2B_00001 _pdbx_chem_comp_model.comp_id K2B # _pdbx_chem_comp_model_reference.model_id M_K2B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CHOENO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_K2B_00001 experiment_temperature 295.0 M_K2B_00001 publication_doi 10.1107/S0567740876006936 M_K2B_00001 r_factor 4.9 M_K2B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_K2B_00001 C1 C 0 0.786 3.772 -2.197 1 M_K2B_00001 C2 C 0 -0.401 3.676 -1.230 2 M_K2B_00001 C3 C 0 -1.167 2.410 -1.395 3 M_K2B_00001 C4 C 0 -0.448 1.258 -1.941 4 M_K2B_00001 C5 C 0 0.868 1.256 -2.236 5 M_K2B_00001 C6 C 0 1.578 -0.020 -2.573 6 M_K2B_00001 C7 C 0 2.475 0.131 -3.808 7 M_K2B_00001 C8 C 0 3.429 1.300 -3.685 8 M_K2B_00001 C9 C 0 2.608 2.586 -3.463 9 M_K2B_00001 C10 C 0 1.709 2.535 -2.194 10 M_K2B_00001 C11 C 0 3.474 3.841 -3.510 11 M_K2B_00001 C12 C 0 4.379 3.930 -4.753 12 M_K2B_00001 C13 C 0 5.242 2.671 -4.898 13 M_K2B_00001 C14 C 0 4.289 1.479 -4.930 14 M_K2B_00001 C15 C 0 5.169 0.306 -5.369 15 M_K2B_00001 C16 C 0 6.183 0.938 -6.342 16 M_K2B_00001 C17 C 0 5.985 2.488 -6.241 17 M_K2B_00001 C18 C 0 6.252 2.592 -3.717 18 M_K2B_00001 C19 C 0 2.532 2.512 -0.873 19 M_K2B_00001 C20 C 0 7.300 3.256 -6.505 20 M_K2B_00001 C21 C 0 7.171 4.766 -6.326 21 M_K2B_00001 C22 C 0 7.833 2.951 -7.929 22 M_K2B_00001 C23 C 0 9.331 3.164 -8.089 23 M_K2B_00001 C24 C 0 9.827 2.958 -9.503 24 M_K2B_00001 C25 C 0 11.311 3.218 -9.725 25 M_K2B_00001 C27 C 0 11.646 3.095 -11.210 26 M_K2B_00001 C26 C 0 12.186 2.296 -8.897 27 M_K2B_00001 O1 O 0 -2.323 2.311 -1.023 28 M_K2B_00001 H11C H 0 0.394 3.907 -3.195 29 M_K2B_00001 H12C H 0 1.383 4.631 -1.927 30 M_K2B_00001 H21C H 0 -1.068 4.505 -1.412 31 M_K2B_00001 H22C H 0 -0.029 3.727 -0.216 32 M_K2B_00001 H4 H 0 -1.008 0.354 -2.123 33 M_K2B_00001 H61C H 0 2.194 -0.315 -1.731 34 M_K2B_00001 H62C H 0 0.850 -0.786 -2.772 35 M_K2B_00001 H71C H 0 1.848 0.283 -4.679 36 M_K2B_00001 H72C H 0 3.052 -0.778 -3.937 37 M_K2B_00001 H8 H 0 4.092 1.101 -2.855 38 M_K2B_00001 H9 H 0 1.935 2.642 -4.297 39 M_K2B_00001 H14 H 0 3.479 1.612 -5.627 40 M_K2B_00001 H111 H 0 2.819 4.701 -3.504 41 M_K2B_00001 H112 H 0 4.104 3.860 -2.628 42 M_K2B_00001 H191 H 0 1.819 2.563 -0.072 43 M_K2B_00001 H192 H 0 3.144 1.635 -0.752 44 M_K2B_00001 H193 H 0 3.158 3.396 -0.855 45 M_K2B_00001 H121 H 0 3.757 4.041 -5.627 46 M_K2B_00001 H122 H 0 5.032 4.788 -4.658 47 M_K2B_00001 H17 H 0 5.374 2.948 -7.008 48 M_K2B_00001 H181 H 0 6.846 1.714 -3.895 49 M_K2B_00001 H182 H 0 5.712 2.477 -2.783 50 M_K2B_00001 H183 H 0 6.899 3.459 -3.658 51 M_K2B_00001 H151 H 0 5.669 -0.134 -4.524 52 M_K2B_00001 H152 H 0 4.582 -0.448 -5.864 53 M_K2B_00001 H161 H 0 7.196 0.668 -6.060 54 M_K2B_00001 H162 H 0 5.992 0.605 -7.348 55 M_K2B_00001 H20 H 0 8.008 2.901 -5.761 56 M_K2B_00001 H211 H 0 6.932 5.024 -5.297 57 M_K2B_00001 H212 H 0 6.404 5.150 -6.977 58 M_K2B_00001 H213 H 0 8.116 5.205 -6.595 59 M_K2B_00001 H221 H 0 7.617 1.918 -8.162 60 M_K2B_00001 H222 H 0 7.318 3.601 -8.626 61 M_K2B_00001 H231 H 0 9.566 4.175 -7.791 62 M_K2B_00001 H232 H 0 9.851 2.469 -7.440 63 M_K2B_00001 H241 H 0 9.266 3.624 -10.151 64 M_K2B_00001 H242 H 0 9.619 1.934 -9.780 65 M_K2B_00001 H25 H 0 11.521 4.222 -9.399 66 M_K2B_00001 H261 H 0 11.999 1.266 -9.161 67 M_K2B_00001 H262 H 0 13.211 2.532 -9.100 68 M_K2B_00001 H263 H 0 11.994 2.437 -7.843 69 M_K2B_00001 H271 H 0 12.679 3.365 -11.357 70 M_K2B_00001 H272 H 0 11.013 3.750 -11.800 71 M_K2B_00001 H273 H 0 11.494 2.076 -11.521 72 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_K2B_00001 C1 C2 SING 1 M_K2B_00001 C1 C10 SING 2 M_K2B_00001 C2 C3 SING 3 M_K2B_00001 C3 C4 SING 4 M_K2B_00001 C3 O1 DOUB 5 M_K2B_00001 C4 C5 DOUB 6 M_K2B_00001 C5 C6 SING 7 M_K2B_00001 C5 C10 SING 8 M_K2B_00001 C6 C7 SING 9 M_K2B_00001 C7 C8 SING 10 M_K2B_00001 C8 C9 SING 11 M_K2B_00001 C8 C14 SING 12 M_K2B_00001 C9 C10 SING 13 M_K2B_00001 C9 C11 SING 14 M_K2B_00001 C10 C19 SING 15 M_K2B_00001 C11 C12 SING 16 M_K2B_00001 C12 C13 SING 17 M_K2B_00001 C13 C14 SING 18 M_K2B_00001 C13 C17 SING 19 M_K2B_00001 C13 C18 SING 20 M_K2B_00001 C14 C15 SING 21 M_K2B_00001 C15 C16 SING 22 M_K2B_00001 C16 C17 SING 23 M_K2B_00001 C17 C20 SING 24 M_K2B_00001 C20 C21 SING 25 M_K2B_00001 C20 C22 SING 26 M_K2B_00001 C22 C23 SING 27 M_K2B_00001 C23 C24 SING 28 M_K2B_00001 C24 C25 SING 29 M_K2B_00001 C25 C26 SING 30 M_K2B_00001 C25 C27 SING 31 M_K2B_00001 C1 H11C SING 32 M_K2B_00001 C1 H12C SING 33 M_K2B_00001 C2 H21C SING 34 M_K2B_00001 C2 H22C SING 35 M_K2B_00001 C4 H4 SING 36 M_K2B_00001 C6 H61C SING 37 M_K2B_00001 C6 H62C SING 38 M_K2B_00001 C7 H71C SING 39 M_K2B_00001 C7 H72C SING 40 M_K2B_00001 C8 H8 SING 41 M_K2B_00001 C9 H9 SING 42 M_K2B_00001 C14 H14 SING 43 M_K2B_00001 C11 H111 SING 44 M_K2B_00001 C11 H112 SING 45 M_K2B_00001 C19 H191 SING 46 M_K2B_00001 C19 H192 SING 47 M_K2B_00001 C19 H193 SING 48 M_K2B_00001 C12 H121 SING 49 M_K2B_00001 C12 H122 SING 50 M_K2B_00001 C17 H17 SING 51 M_K2B_00001 C18 H181 SING 52 M_K2B_00001 C18 H182 SING 53 M_K2B_00001 C18 H183 SING 54 M_K2B_00001 C15 H151 SING 55 M_K2B_00001 C15 H152 SING 56 M_K2B_00001 C16 H161 SING 57 M_K2B_00001 C16 H162 SING 58 M_K2B_00001 C20 H20 SING 59 M_K2B_00001 C21 H211 SING 60 M_K2B_00001 C21 H212 SING 61 M_K2B_00001 C21 H213 SING 62 M_K2B_00001 C22 H221 SING 63 M_K2B_00001 C22 H222 SING 64 M_K2B_00001 C23 H231 SING 65 M_K2B_00001 C23 H232 SING 66 M_K2B_00001 C24 H241 SING 67 M_K2B_00001 C24 H242 SING 68 M_K2B_00001 C25 H25 SING 69 M_K2B_00001 C26 H261 SING 70 M_K2B_00001 C26 H262 SING 71 M_K2B_00001 C26 H263 SING 72 M_K2B_00001 C27 H271 SING 73 M_K2B_00001 C27 H272 SING 74 M_K2B_00001 C27 H273 SING 75 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_K2B_00001 SMILES 'CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C' M_K2B_00001 SMILES_CANONICAL 'C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C' M_K2B_00001 InChI ;InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 ; M_K2B_00001 InChIKey NYOXRYYXRWJDKP-GYKMGIIDSA-N # _pdbx_chem_comp_model_audit.model_id M_K2B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_K2T_00001 # _pdbx_chem_comp_model.id M_K2T_00001 _pdbx_chem_comp_model.comp_id K2T # _pdbx_chem_comp_model_reference.model_id M_K2T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GINBIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_K2T_00001 experiment_temperature 173.0 M_K2T_00001 publication_doi 10.1107/S1600536807046958 M_K2T_00001 r_factor 3.22 M_K2T_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_K2T_00001 C1 C 0 1.692 -1.074 3.789 1 M_K2T_00001 C2 C 0 0.727 -0.195 4.560 2 M_K2T_00001 C3 C 0 -0.407 0.352 3.940 3 M_K2T_00001 C4 C 0 -1.336 1.119 4.644 4 M_K2T_00001 C5 C 0 -1.144 1.348 6.006 5 M_K2T_00001 C6 C 0 0.016 0.832 6.623 6 M_K2T_00001 C7 C 0 0.949 0.069 5.914 7 M_K2T_00001 S8 S 0 0.065 1.349 8.296 8 M_K2T_00001 C9 C 0 -1.491 2.170 8.040 9 M_K2T_00001 N10 N 0 -1.987 2.099 6.835 10 M_K2T_00001 N11 N 0 -2.073 2.777 9.095 11 M_K2T_00001 H1 H 0 2.612 -0.844 4.036 12 M_K2T_00001 H1A H 0 1.567 -0.931 2.827 13 M_K2T_00001 H1B H 0 1.521 -2.014 4.005 14 M_K2T_00001 H3 H 0 -0.547 0.196 3.013 15 M_K2T_00001 H4 H 0 -2.093 1.482 4.199 16 M_K2T_00001 H7 H 0 1.725 -0.265 6.348 17 M_K2T_00001 HN11 H 0 -1.604 2.954 9.799 18 M_K2T_00001 HN1A H 0 -2.836 3.244 8.898 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_K2T_00001 C1 C2 SING 1 M_K2T_00001 C2 C3 DOUB 2 M_K2T_00001 C2 C7 SING 3 M_K2T_00001 C3 C4 SING 4 M_K2T_00001 C4 C5 DOUB 5 M_K2T_00001 C5 C6 SING 6 M_K2T_00001 C5 N10 SING 7 M_K2T_00001 C6 C7 DOUB 8 M_K2T_00001 C6 S8 SING 9 M_K2T_00001 S8 C9 SING 10 M_K2T_00001 C9 N10 DOUB 11 M_K2T_00001 C9 N11 SING 12 M_K2T_00001 C1 H1 SING 13 M_K2T_00001 C1 H1A SING 14 M_K2T_00001 C1 H1B SING 15 M_K2T_00001 C3 H3 SING 16 M_K2T_00001 C4 H4 SING 17 M_K2T_00001 C7 H7 SING 18 M_K2T_00001 N11 HN11 SING 19 M_K2T_00001 N11 HN1A SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_K2T_00001 SMILES 'Cc1ccc2c(c1)sc(n2)N' M_K2T_00001 SMILES_CANONICAL 'Cc1ccc2c(c1)sc(n2)N' M_K2T_00001 InChI 'InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)' M_K2T_00001 InChIKey DZWTXWPRWRLHIL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_K2T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_K8X_00001 # _pdbx_chem_comp_model.id M_K8X_00001 _pdbx_chem_comp_model.comp_id K8X # _pdbx_chem_comp_model_reference.model_id M_K8X_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EWOFIG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_K8X_00001 experiment_temperature 293.0 M_K8X_00001 publication_doi 10.1021/jp9075492 M_K8X_00001 r_factor 2.91 M_K8X_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_K8X_00001 C1 C 0 14.944 6.099 -0.861 1 M_K8X_00001 C2 C 0 13.883 6.457 -1.697 2 M_K8X_00001 C3 C 0 14.021 6.496 -3.083 3 M_K8X_00001 C4 C 0 15.224 6.126 -3.689 4 M_K8X_00001 C5 C 0 16.290 5.774 -2.876 5 M_K8X_00001 C6 C 0 16.152 5.774 -1.459 6 M_K8X_00001 I13 I 0 14.600 6.096 1.196 7 M_K8X_00001 I15 I 0 17.820 5.369 -0.259 8 M_K8X_00001 I17 I 0 18.121 5.271 -3.776 9 M_K8X_00001 I19 I 0 15.239 6.034 -5.772 10 M_K8X_00001 N21 N 0 12.589 6.831 -1.440 11 M_K8X_00001 C23 C 0 12.028 7.073 -2.645 12 M_K8X_00001 N25 N 0 12.828 6.898 -3.661 13 M_K8X_00001 H23 H 0 11.174 7.407 -2.720 14 M_K8X_00001 HN21 H 0 12.220 6.876 -0.596 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_K8X_00001 I13 C1 SING 1 M_K8X_00001 C2 C1 DOUB 2 M_K8X_00001 C1 C6 SING 3 M_K8X_00001 N21 C2 SING 4 M_K8X_00001 C2 C3 SING 5 M_K8X_00001 N25 C3 SING 6 M_K8X_00001 C3 C4 DOUB 7 M_K8X_00001 C4 C5 SING 8 M_K8X_00001 C4 I19 SING 9 M_K8X_00001 C6 C5 DOUB 10 M_K8X_00001 C5 I17 SING 11 M_K8X_00001 C6 I15 SING 12 M_K8X_00001 C23 N21 SING 13 M_K8X_00001 C23 N25 DOUB 14 M_K8X_00001 C23 H23 SING 15 M_K8X_00001 N21 HN21 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_K8X_00001 SMILES 'c1[nH]c2c(n1)c(c(c(c2I)I)I)I' M_K8X_00001 SMILES_CANONICAL 'c1[nH]c2c(n1)c(c(c(c2I)I)I)I' M_K8X_00001 InChI 'InChI=1S/C7H2I4N2/c8-2-3(9)5(11)7-6(4(2)10)12-1-13-7/h1H,(H,12,13)' M_K8X_00001 InChIKey ZUHFPYANLLWSJR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_K8X_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KCS_00001 # _pdbx_chem_comp_model.id M_KCS_00001 _pdbx_chem_comp_model.comp_id KCS # _pdbx_chem_comp_model_reference.model_id M_KCS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TSCARB01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KCS_00001 experiment_temperature 140.0 M_KCS_00001 publication_doi None M_KCS_00001 r_factor 3.8 M_KCS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KCS_00001 SAA S 0 -0.196 1.635 5.690 1 M_KCS_00001 CAB C 0 -0.923 0.897 7.090 2 M_KCS_00001 SAC S 0 -1.735 1.855 8.150 3 M_KCS_00001 SAD S 0 -0.766 -0.826 7.206 4 M_KCS_00001 HSAA H 0 0.366 0.671 5.001 5 M_KCS_00001 HSAD H 0 -1.493 -0.968 8.279 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KCS_00001 CAB SAA SING 1 M_KCS_00001 SAA HSAA SING 2 M_KCS_00001 SAC CAB DOUB 3 M_KCS_00001 SAD CAB SING 4 M_KCS_00001 SAD HSAD SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KCS_00001 SMILES 'C(=S)(S)S' M_KCS_00001 SMILES_CANONICAL 'C(=S)(S)S' M_KCS_00001 InChI 'InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)' M_KCS_00001 InChIKey HIZCIEIDIFGZSS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_KCS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KDH_00001 # _pdbx_chem_comp_model.id M_KDH_00001 _pdbx_chem_comp_model.comp_id KDH # _pdbx_chem_comp_model_reference.model_id M_KDH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VEQTIW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KDH_00001 experiment_temperature 213.0 M_KDH_00001 publication_doi 10.1246/cl.2012.1669 M_KDH_00001 r_factor 4.81 M_KDH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KDH_00001 O1 O 0 4.105 9.745 -1.429 1 M_KDH_00001 C3 C 0 4.880 8.681 -1.034 2 M_KDH_00001 C6 C 0 5.798 8.204 -1.966 3 M_KDH_00001 O7 O 0 5.906 8.844 -3.161 4 M_KDH_00001 C9 C 0 6.552 7.064 -1.612 5 M_KDH_00001 O10 O 0 7.470 6.603 -2.543 6 M_KDH_00001 C12 C 0 6.412 6.478 -0.380 7 M_KDH_00001 C14 C 0 5.516 6.980 0.538 8 M_KDH_00001 C15 C 0 5.295 6.333 1.883 9 M_KDH_00001 C20 C 0 5.927 4.384 3.117 10 M_KDH_00001 C21 C 0 6.190 3.016 3.046 11 M_KDH_00001 C24 C 0 6.130 2.266 4.197 12 M_KDH_00001 C26 C 0 5.870 2.884 5.435 13 M_KDH_00001 C29 C 0 5.627 4.251 5.468 14 M_KDH_00001 C31 C 0 5.640 5.035 4.309 15 M_KDH_00001 C33 C 0 5.729 7.189 3.068 16 M_KDH_00001 C36 C 0 7.741 8.316 3.695 17 M_KDH_00001 C38 C 0 9.219 8.350 3.558 18 M_KDH_00001 C39 C 0 9.921 9.211 4.383 19 M_KDH_00001 C41 C 0 9.871 7.594 2.617 20 M_KDH_00001 C01 C 0 5.318 6.508 4.361 21 M_KDH_00001 O01 O 0 5.976 5.062 1.921 22 M_KDH_00001 O02 O 0 6.336 0.924 4.212 23 M_KDH_00001 O03 O 0 5.350 4.919 6.644 24 M_KDH_00001 C4 C 0 4.751 8.089 0.213 25 M_KDH_00001 O35 O 0 7.173 7.321 2.968 26 M_KDH_00001 O37 O 0 7.106 9.074 4.392 27 M_KDH_00001 C43 C 0 11.263 7.691 2.503 28 M_KDH_00001 O44 O 0 11.901 6.944 1.550 29 M_KDH_00001 C46 C 0 11.972 8.520 3.340 30 M_KDH_00001 O47 O 0 13.329 8.542 3.189 31 M_KDH_00001 C49 C 0 11.296 9.278 4.285 32 M_KDH_00001 O50 O 0 12.079 10.084 5.060 33 M_KDH_00001 HO1 H 0 3.582 9.949 -0.820 34 M_KDH_00001 H21 H 0 6.405 2.614 2.224 35 M_KDH_00001 H33 H 0 5.306 8.082 3.009 36 M_KDH_00001 H4 H 0 4.146 8.442 0.840 37 M_KDH_00001 HO7 H 0 6.478 8.465 -3.626 38 M_KDH_00001 H01 H 0 4.356 6.630 4.504 39 M_KDH_00001 H01A H 0 5.792 6.921 5.113 40 M_KDH_00001 HO03 H 0 5.356 4.382 7.277 41 M_KDH_00001 HO10 H 0 7.425 7.066 -3.230 42 M_KDH_00001 H12 H 0 6.933 5.727 -0.160 43 M_KDH_00001 H15 H 0 4.325 6.157 1.978 44 M_KDH_00001 H26 H 0 5.861 2.379 6.228 45 M_KDH_00001 H39 H 0 9.465 9.747 5.007 46 M_KDH_00001 H41 H 0 9.388 7.016 2.055 47 M_KDH_00001 HO02 H 0 6.485 0.658 3.439 48 M_KDH_00001 HO44 H 0 11.343 6.503 1.124 49 M_KDH_00001 HO47 H 0 13.659 9.066 3.741 50 M_KDH_00001 HO50 H 0 11.601 10.509 5.589 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KDH_00001 O1 C3 SING 1 M_KDH_00001 O1 HO1 SING 2 M_KDH_00001 C3 C6 DOUB 3 M_KDH_00001 C3 C4 SING 4 M_KDH_00001 C6 O7 SING 5 M_KDH_00001 C6 C9 SING 6 M_KDH_00001 O7 HO7 SING 7 M_KDH_00001 C9 O10 SING 8 M_KDH_00001 C9 C12 DOUB 9 M_KDH_00001 O10 HO10 SING 10 M_KDH_00001 C12 C14 SING 11 M_KDH_00001 C12 H12 SING 12 M_KDH_00001 C14 C15 SING 13 M_KDH_00001 C14 C4 DOUB 14 M_KDH_00001 C15 C33 SING 15 M_KDH_00001 C15 O01 SING 16 M_KDH_00001 C15 H15 SING 17 M_KDH_00001 C20 C21 DOUB 18 M_KDH_00001 C20 C31 SING 19 M_KDH_00001 C20 O01 SING 20 M_KDH_00001 C21 C24 SING 21 M_KDH_00001 C21 H21 SING 22 M_KDH_00001 C24 C26 DOUB 23 M_KDH_00001 C24 O02 SING 24 M_KDH_00001 C26 C29 SING 25 M_KDH_00001 C26 H26 SING 26 M_KDH_00001 C29 C31 DOUB 27 M_KDH_00001 C29 O03 SING 28 M_KDH_00001 C31 C01 SING 29 M_KDH_00001 C33 C01 SING 30 M_KDH_00001 C33 O35 SING 31 M_KDH_00001 C33 H33 SING 32 M_KDH_00001 C36 C38 SING 33 M_KDH_00001 C36 O35 SING 34 M_KDH_00001 C36 O37 DOUB 35 M_KDH_00001 C38 C39 DOUB 36 M_KDH_00001 C38 C41 SING 37 M_KDH_00001 C39 C49 SING 38 M_KDH_00001 C39 H39 SING 39 M_KDH_00001 C41 C43 DOUB 40 M_KDH_00001 C41 H41 SING 41 M_KDH_00001 C01 H01 SING 42 M_KDH_00001 C01 H01A SING 43 M_KDH_00001 O02 HO02 SING 44 M_KDH_00001 O03 HO03 SING 45 M_KDH_00001 C4 H4 SING 46 M_KDH_00001 C43 O44 SING 47 M_KDH_00001 C43 C46 SING 48 M_KDH_00001 O44 HO44 SING 49 M_KDH_00001 C46 O47 SING 50 M_KDH_00001 C46 C49 DOUB 51 M_KDH_00001 O47 HO47 SING 52 M_KDH_00001 C49 O50 SING 53 M_KDH_00001 O50 HO50 SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KDH_00001 SMILES 'c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O' M_KDH_00001 SMILES_CANONICAL 'c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O' M_KDH_00001 InChI ;InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 ; M_KDH_00001 InChIKey WMBWREPUVVBILR-WIYYLYMNSA-N # _pdbx_chem_comp_model_audit.model_id M_KDH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KEN_00001 # _pdbx_chem_comp_model.id M_KEN_00001 _pdbx_chem_comp_model.comp_id KEN # _pdbx_chem_comp_model_reference.model_id M_KEN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CEKGUU01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KEN_00001 experiment_temperature 143.0 M_KEN_00001 publication_doi 10.1039/a708399h M_KEN_00001 r_factor 4.54 M_KEN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KEN_00001 CA1 C 0 3.934 0.702 5.070 1 M_KEN_00001 CB1 C 0 3.568 3.056 5.070 2 M_KEN_00001 CC1 C 0 1.713 1.562 5.070 3 M_KEN_00001 NE1 N 0 3.072 1.773 4.616 4 M_KEN_00001 HA1 H 0 3.599 -0.139 4.762 5 M_KEN_00001 HA1A H 0 4.010 0.661 6.064 6 M_KEN_00001 HA1B H 0 4.834 0.819 4.763 7 M_KEN_00001 HB1 H 0 3.016 3.777 4.763 8 M_KEN_00001 HB1A H 0 3.565 3.142 6.064 9 M_KEN_00001 HB1B H 0 4.464 3.187 4.762 10 M_KEN_00001 HC1 H 0 1.151 2.273 4.762 11 M_KEN_00001 HC1A H 0 1.639 1.517 6.064 12 M_KEN_00001 HC1B H 0 1.364 0.724 4.763 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KEN_00001 CA1 NE1 SING 1 M_KEN_00001 CA1 HA1 SING 2 M_KEN_00001 CA1 HA1A SING 3 M_KEN_00001 CA1 HA1B SING 4 M_KEN_00001 NE1 CB1 SING 5 M_KEN_00001 CB1 HB1 SING 6 M_KEN_00001 CB1 HB1A SING 7 M_KEN_00001 CB1 HB1B SING 8 M_KEN_00001 CC1 NE1 SING 9 M_KEN_00001 CC1 HC1 SING 10 M_KEN_00001 CC1 HC1A SING 11 M_KEN_00001 CC1 HC1B SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KEN_00001 SMILES 'CN(C)C' M_KEN_00001 SMILES_CANONICAL 'CN(C)C' M_KEN_00001 InChI 'InChI=1S/C3H9N/c1-4(2)3/h1-3H3' M_KEN_00001 InChIKey GETQZCLCWQTVFV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_KEN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KH2_00001 # _pdbx_chem_comp_model.id M_KH2_00001 _pdbx_chem_comp_model.comp_id KH2 # _pdbx_chem_comp_model_reference.model_id M_KH2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TEVWIB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KH2_00001 experiment_temperature 106.0 M_KH2_00001 publication_doi 10.1107/S1600536806052950 M_KH2_00001 r_factor 3.15 M_KH2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KH2_00001 S S 0 1.546 1.364 5.665 1 M_KH2_00001 C1 C 0 1.968 1.262 7.393 2 M_KH2_00001 O1 O 0 0.227 1.972 5.610 3 M_KH2_00001 N2 N 1 1.008 -0.756 10.538 4 M_KH2_00001 O2 O 0 2.586 2.203 5.078 5 M_KH2_00001 C4 C 0 1.134 0.254 8.177 6 M_KH2_00001 O4 O -1 1.575 0.001 5.156 7 M_KH2_00001 C7 C 0 1.715 0.188 9.584 8 M_KH2_00001 C11 C 0 0.988 -2.147 9.961 9 M_KH2_00001 C12 C 0 -1.092 -1.015 11.904 10 M_KH2_00001 C13 C 0 1.117 -1.480 12.967 11 M_KH2_00001 C14 C 0 -0.292 -0.946 13.203 12 M_KH2_00001 C15 C 0 1.809 -0.739 11.830 13 M_KH2_00001 C16 C 0 -0.390 -0.237 10.805 14 M_KH2_00001 H1 H 0 2.893 1.024 7.436 15 M_KH2_00001 H1A H 0 1.853 2.163 7.754 16 M_KH2_00001 H4 H 0 1.180 -0.617 7.760 17 M_KH2_00001 H4A H 0 0.211 0.512 8.189 18 M_KH2_00001 H7 H 0 1.681 1.053 10.029 19 M_KH2_00001 H7A H 0 2.633 -0.123 9.531 20 M_KH2_00001 H11 H 0 1.883 -2.343 9.631 21 M_KH2_00001 H11A H 0 0.757 -2.770 10.645 22 M_KH2_00001 H11B H 0 0.334 -2.153 9.241 23 M_KH2_00001 H12 H 0 -1.237 -1.944 11.630 24 M_KH2_00001 H12A H 0 -1.993 -0.598 12.002 25 M_KH2_00001 H13 H 0 1.693 -1.356 13.771 26 M_KH2_00001 H13A H 0 1.085 -2.447 12.757 27 M_KH2_00001 H14 H 0 -0.752 -1.470 13.892 28 M_KH2_00001 H14A H 0 -0.236 -0.009 13.508 29 M_KH2_00001 H15 H 0 2.682 -1.136 11.610 30 M_KH2_00001 H15A H 0 1.914 0.200 12.026 31 M_KH2_00001 H16 H 0 -0.246 0.730 11.076 32 M_KH2_00001 H16A H 0 -0.870 -0.313 9.979 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KH2_00001 S C1 SING 1 M_KH2_00001 S O1 DOUB 2 M_KH2_00001 S O2 DOUB 3 M_KH2_00001 S O4 SING 4 M_KH2_00001 C1 C4 SING 5 M_KH2_00001 N2 C7 SING 6 M_KH2_00001 N2 C11 SING 7 M_KH2_00001 N2 C15 SING 8 M_KH2_00001 N2 C16 SING 9 M_KH2_00001 C4 C7 SING 10 M_KH2_00001 C12 C14 SING 11 M_KH2_00001 C12 C16 SING 12 M_KH2_00001 C13 C14 SING 13 M_KH2_00001 C13 C15 SING 14 M_KH2_00001 C1 H1 SING 15 M_KH2_00001 C1 H1A SING 16 M_KH2_00001 C4 H4 SING 17 M_KH2_00001 C4 H4A SING 18 M_KH2_00001 C7 H7 SING 19 M_KH2_00001 C7 H7A SING 20 M_KH2_00001 C11 H11 SING 21 M_KH2_00001 C11 H11A SING 22 M_KH2_00001 C11 H11B SING 23 M_KH2_00001 C12 H12 SING 24 M_KH2_00001 C12 H12A SING 25 M_KH2_00001 C13 H13 SING 26 M_KH2_00001 C13 H13A SING 27 M_KH2_00001 C14 H14 SING 28 M_KH2_00001 C14 H14A SING 29 M_KH2_00001 C15 H15 SING 30 M_KH2_00001 C15 H15A SING 31 M_KH2_00001 C16 H16 SING 32 M_KH2_00001 C16 H16A SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KH2_00001 SMILES 'C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]' M_KH2_00001 SMILES_CANONICAL 'C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]' M_KH2_00001 InChI 'InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3' M_KH2_00001 InChIKey DQNQWAVIDNVATL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_KH2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KIA_00001 # _pdbx_chem_comp_model.id M_KIA_00001 _pdbx_chem_comp_model.comp_id KIA # _pdbx_chem_comp_model_reference.model_id M_KIA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DMXBZQ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KIA_00001 experiment_temperature 295.0 M_KIA_00001 publication_doi None M_KIA_00001 r_factor 3.3 M_KIA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KIA_00001 O2 O 0 -0.117 2.129 -0.525 1 M_KIA_00001 C4 C 0 0.445 2.357 0.543 2 M_KIA_00001 C5 C 0 0.629 3.741 0.998 3 M_KIA_00001 C6 C 0 1.250 3.994 2.161 4 M_KIA_00001 O3 O 0 1.497 5.185 2.715 5 M_KIA_00001 C7 C 0 1.035 6.344 1.998 6 M_KIA_00001 C1 C 0 1.779 2.887 3.017 7 M_KIA_00001 O1 O 0 2.368 3.111 4.041 8 M_KIA_00001 C3 C 0 0.927 1.251 1.371 9 M_KIA_00001 C2 C 0 1.549 1.488 2.534 10 M_KIA_00001 O4 O 0 2.049 0.592 3.390 11 M_KIA_00001 C8 C 0 1.886 -0.799 3.038 12 M_KIA_00001 H5 H 0 0.299 4.408 0.430 13 M_KIA_00001 H7 H 0 1.342 7.114 2.541 14 M_KIA_00001 H7A H 0 0.052 6.306 1.928 15 M_KIA_00001 H7B H 0 1.467 6.344 1.097 16 M_KIA_00001 H3 H 0 0.752 0.412 1.060 17 M_KIA_00001 H8 H 0 2.314 -1.269 3.784 18 M_KIA_00001 H8A H 0 2.325 -0.981 2.157 19 M_KIA_00001 H8B H 0 0.914 -1.011 2.970 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KIA_00001 C4 O2 DOUB 1 M_KIA_00001 C3 C4 SING 2 M_KIA_00001 C4 C5 SING 3 M_KIA_00001 C6 C5 DOUB 4 M_KIA_00001 C5 H5 SING 5 M_KIA_00001 C1 C6 SING 6 M_KIA_00001 C6 O3 SING 7 M_KIA_00001 O3 C7 SING 8 M_KIA_00001 C7 H7 SING 9 M_KIA_00001 C7 H7A SING 10 M_KIA_00001 C7 H7B SING 11 M_KIA_00001 C2 C1 SING 12 M_KIA_00001 O1 C1 DOUB 13 M_KIA_00001 C2 C3 DOUB 14 M_KIA_00001 C3 H3 SING 15 M_KIA_00001 O4 C2 SING 16 M_KIA_00001 C8 O4 SING 17 M_KIA_00001 C8 H8 SING 18 M_KIA_00001 C8 H8A SING 19 M_KIA_00001 C8 H8B SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KIA_00001 SMILES 'COC1=CC(=O)C=C(C1=O)OC' M_KIA_00001 SMILES_CANONICAL 'COC1=CC(=O)C=C(C1=O)OC' M_KIA_00001 InChI 'InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3' M_KIA_00001 InChIKey OLBNOBQOQZRLMP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_KIA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KIF_00001 # _pdbx_chem_comp_model.id M_KIF_00001 _pdbx_chem_comp_model.comp_id KIF # _pdbx_chem_comp_model_reference.model_id M_KIF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KASNOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KIF_00001 experiment_temperature 295.0 M_KIF_00001 publication_doi 10.1021/jo00278a003 M_KIF_00001 r_factor 4.7 M_KIF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KIF_00001 C4 C 0 0.640 1.293 3.969 1 M_KIF_00001 O4 O 0 0.856 2.524 4.654 2 M_KIF_00001 C3 C 0 -0.492 1.544 2.964 3 M_KIF_00001 O3 O 0 -0.873 0.320 2.349 4 M_KIF_00001 C2 C 0 -0.048 2.537 1.876 5 M_KIF_00001 O2 O 0 -1.037 2.691 0.861 6 M_KIF_00001 C1 C 0 1.202 2.001 1.171 7 M_KIF_00001 N9 N 0 1.875 2.962 0.307 8 M_KIF_00001 C8 C 0 3.176 3.099 0.617 9 M_KIF_00001 O8 O 0 4.060 3.671 -0.010 10 M_KIF_00001 C7 C 0 3.391 2.348 1.921 11 M_KIF_00001 O7 O 0 4.428 2.329 2.560 12 M_KIF_00001 N N 0 2.226 1.735 2.185 13 M_KIF_00001 C5 C 0 1.935 0.823 3.283 14 M_KIF_00001 C6 C 0 1.914 -0.626 2.794 15 M_KIF_00001 O6 O 0 3.220 -1.036 2.387 16 M_KIF_00001 H4 H 0 0.362 0.557 4.655 17 M_KIF_00001 HO4 H 0 1.724 2.521 5.251 18 M_KIF_00001 H3 H 0 -1.301 1.950 3.483 19 M_KIF_00001 HO3 H 0 -1.519 -0.040 2.958 20 M_KIF_00001 H2 H 0 0.122 3.490 2.345 21 M_KIF_00001 HO2 H 0 -1.882 2.660 1.286 22 M_KIF_00001 H1 H 0 0.910 1.154 0.630 23 M_KIF_00001 H9 H 0 1.459 3.403 -0.420 24 M_KIF_00001 H5 H 0 2.720 0.869 3.990 25 M_KIF_00001 H61 H 0 1.578 -1.267 3.562 26 M_KIF_00001 H62 H 0 1.237 -0.743 1.978 27 M_KIF_00001 HO6 H 0 3.426 -0.564 1.593 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KIF_00001 C4 O4 SING 1 M_KIF_00001 C4 C3 SING 2 M_KIF_00001 C4 C5 SING 3 M_KIF_00001 C4 H4 SING 4 M_KIF_00001 O4 HO4 SING 5 M_KIF_00001 C3 O3 SING 6 M_KIF_00001 C3 C2 SING 7 M_KIF_00001 C3 H3 SING 8 M_KIF_00001 O3 HO3 SING 9 M_KIF_00001 C2 O2 SING 10 M_KIF_00001 C2 C1 SING 11 M_KIF_00001 C2 H2 SING 12 M_KIF_00001 O2 HO2 SING 13 M_KIF_00001 C1 N9 SING 14 M_KIF_00001 C1 N SING 15 M_KIF_00001 C1 H1 SING 16 M_KIF_00001 N9 C8 SING 17 M_KIF_00001 N9 H9 SING 18 M_KIF_00001 C8 O8 DOUB 19 M_KIF_00001 C8 C7 SING 20 M_KIF_00001 C7 O7 DOUB 21 M_KIF_00001 C7 N SING 22 M_KIF_00001 N C5 SING 23 M_KIF_00001 C5 C6 SING 24 M_KIF_00001 C5 H5 SING 25 M_KIF_00001 C6 O6 SING 26 M_KIF_00001 C6 H61 SING 27 M_KIF_00001 C6 H62 SING 28 M_KIF_00001 O6 HO6 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KIF_00001 SMILES 'C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O' M_KIF_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O' M_KIF_00001 InChI ;InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1 ; M_KIF_00001 InChIKey OIURYJWYVIAOCW-PQMKYFCFSA-N # _pdbx_chem_comp_model_audit.model_id M_KIF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KJU_00001 # _pdbx_chem_comp_model.id M_KJU_00001 _pdbx_chem_comp_model.comp_id KJU # _pdbx_chem_comp_model_reference.model_id M_KJU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LOHVOU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KJU_00001 experiment_temperature 273.0 M_KJU_00001 publication_doi 10.1107/S1600536808035599 M_KJU_00001 r_factor 3.83 M_KJU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KJU_00001 C1 C 0 3.021 3.885 20.215 1 M_KJU_00001 C2 C 0 3.556 5.114 19.978 2 M_KJU_00001 C3 C 0 4.477 5.281 18.974 3 M_KJU_00001 C4 C 0 4.846 4.210 18.200 4 M_KJU_00001 C5 C 0 4.307 2.977 18.416 5 M_KJU_00001 C6 C 0 3.386 2.830 19.429 6 M_KJU_00001 CL7 CL 0 2.699 1.281 19.722 7 M_KJU_00001 N8 N 0 5.820 4.414 17.212 8 M_KJU_00001 C9 C 0 6.187 5.622 16.818 9 M_KJU_00001 O10 O 0 7.024 5.815 15.938 10 M_KJU_00001 C11 C 0 5.493 6.758 17.481 11 M_KJU_00001 O12 O 0 5.070 6.486 18.803 12 M_KJU_00001 H1 H 0 2.412 3.764 20.906 13 M_KJU_00001 H2 H 0 3.296 5.841 20.496 14 M_KJU_00001 H5 H 0 4.555 2.251 17.889 15 M_KJU_00001 HN8 H 0 6.192 3.728 16.850 16 M_KJU_00001 H11 H 0 6.092 7.521 17.497 17 M_KJU_00001 H11A H 0 4.719 7.002 16.950 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KJU_00001 C1 C2 DOUB 1 M_KJU_00001 C1 C6 SING 2 M_KJU_00001 C2 C3 SING 3 M_KJU_00001 C3 C4 DOUB 4 M_KJU_00001 C3 O12 SING 5 M_KJU_00001 C4 C5 SING 6 M_KJU_00001 C4 N8 SING 7 M_KJU_00001 C5 C6 DOUB 8 M_KJU_00001 C6 CL7 SING 9 M_KJU_00001 N8 C9 SING 10 M_KJU_00001 C9 O10 DOUB 11 M_KJU_00001 C9 C11 SING 12 M_KJU_00001 C11 O12 SING 13 M_KJU_00001 C1 H1 SING 14 M_KJU_00001 C2 H2 SING 15 M_KJU_00001 C5 H5 SING 16 M_KJU_00001 N8 HN8 SING 17 M_KJU_00001 C11 H11 SING 18 M_KJU_00001 C11 H11A SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KJU_00001 SMILES 'c1cc2c(cc1Cl)NC(=O)CO2' M_KJU_00001 SMILES_CANONICAL 'c1cc2c(cc1Cl)NC(=O)CO2' M_KJU_00001 InChI 'InChI=1S/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)' M_KJU_00001 InChIKey OBPIPKQQNRACHV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_KJU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KKK_00001 # _pdbx_chem_comp_model.id M_KKK_00001 _pdbx_chem_comp_model.comp_id KKK # _pdbx_chem_comp_model_reference.model_id M_KKK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ETEXAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KKK_00001 experiment_temperature 293.0 M_KKK_00001 publication_doi 10.1107/S1600536804003046 M_KKK_00001 r_factor 3.85 M_KKK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KKK_00001 C1 C 0 11.372 8.628 10.298 1 M_KKK_00001 N1 N 0 11.450 7.304 10.529 2 M_KKK_00001 O1 O 0 8.998 7.341 12.004 3 M_KKK_00001 CL1 CL 0 9.929 4.521 17.955 4 M_KKK_00001 C2 C 0 11.629 7.724 8.397 5 M_KKK_00001 N2 N 0 11.485 8.934 9.030 6 M_KKK_00001 O2 O 0 9.466 5.277 11.188 7 M_KKK_00001 CL2 CL 0 10.939 3.304 12.858 8 M_KKK_00001 C3 C 0 11.610 6.728 9.305 9 M_KKK_00001 N3 N 0 6.526 10.737 4.350 10 M_KKK_00001 O3 O 0 7.062 7.566 8.955 11 M_KKK_00001 C4 C 0 11.310 6.664 11.819 12 M_KKK_00001 N4 N 0 6.138 12.744 2.364 13 M_KKK_00001 O4 O 0 4.712 14.228 1.462 14 M_KKK_00001 C5 C 0 9.878 6.228 12.135 15 M_KKK_00001 C6 C 0 7.949 6.993 11.072 16 M_KKK_00001 C7 C 0 8.066 5.500 10.981 17 M_KKK_00001 C8 C 0 9.839 5.717 13.587 18 M_KKK_00001 C9 C 0 10.333 4.481 13.996 19 M_KKK_00001 C10 C 0 10.358 4.105 15.333 20 M_KKK_00001 C11 C 0 9.900 4.992 16.283 21 M_KKK_00001 C12 C 0 9.417 6.226 15.926 22 M_KKK_00001 C13 C 0 9.395 6.574 14.587 23 M_KKK_00001 C14 C 0 8.212 7.749 9.793 24 M_KKK_00001 C15 C 0 7.002 8.381 7.847 25 M_KKK_00001 C16 C 0 8.042 9.178 7.397 26 M_KKK_00001 C17 C 0 7.872 9.974 6.274 27 M_KKK_00001 C18 C 0 6.683 9.993 5.545 28 M_KKK_00001 C19 C 0 5.659 9.169 6.017 29 M_KKK_00001 C20 C 0 5.813 8.379 7.141 30 M_KKK_00001 C21 C 0 5.223 11.359 4.140 31 M_KKK_00001 C22 C 0 5.065 11.821 2.721 32 M_KKK_00001 C23 C 0 7.460 12.188 2.606 33 M_KKK_00001 C24 C 0 7.603 11.672 4.016 34 M_KKK_00001 C25 C 0 5.859 13.917 1.778 35 M_KKK_00001 C26 C 0 7.000 14.878 1.532 36 M_KKK_00001 H1 H 0 11.250 9.260 10.969 37 M_KKK_00001 H2 H 0 11.725 7.609 7.480 38 M_KKK_00001 H3 H 0 11.689 5.817 9.127 39 M_KKK_00001 H4 H 0 11.889 5.885 11.846 40 M_KKK_00001 H4A H 0 11.610 7.278 12.507 41 M_KKK_00001 H6 H 0 7.075 7.243 11.439 42 M_KKK_00001 H7 H 0 7.537 5.064 11.667 43 M_KKK_00001 H7A H 0 7.785 5.178 10.111 44 M_KKK_00001 H10 H 0 10.677 3.268 15.582 45 M_KKK_00001 H12 H 0 9.110 6.819 16.573 46 M_KKK_00001 H13 H 0 9.070 7.412 14.347 47 M_KKK_00001 H14 H 0 8.347 8.691 9.979 48 M_KKK_00001 H14A H 0 9.005 7.403 9.355 49 M_KKK_00001 H16 H 0 8.855 9.177 7.848 50 M_KKK_00001 H17 H 0 8.576 10.517 5.999 51 M_KKK_00001 H19 H 0 4.849 9.153 5.562 52 M_KKK_00001 H20 H 0 5.109 7.840 7.425 53 M_KKK_00001 H21 H 0 4.524 10.722 4.352 54 M_KKK_00001 H21A H 0 5.129 12.117 4.738 55 M_KKK_00001 H22 H 0 4.208 12.264 2.617 56 M_KKK_00001 H22A H 0 5.083 11.055 2.126 57 M_KKK_00001 H23 H 0 8.129 12.873 2.447 58 M_KKK_00001 H23A H 0 7.621 11.463 1.982 59 M_KKK_00001 H24 H 0 8.459 11.226 4.110 60 M_KKK_00001 H24A H 0 7.586 12.420 4.636 61 M_KKK_00001 H26 H 0 7.557 14.539 0.828 62 M_KKK_00001 H26A H 0 7.519 14.971 2.335 63 M_KKK_00001 H26B H 0 6.647 15.734 1.278 64 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KKK_00001 N2 C1 DOUB 1 M_KKK_00001 C1 N1 SING 2 M_KKK_00001 C1 H1 SING 3 M_KKK_00001 C3 N1 SING 4 M_KKK_00001 N1 C4 SING 5 M_KKK_00001 C5 O1 SING 6 M_KKK_00001 O1 C6 SING 7 M_KKK_00001 CL1 C11 SING 8 M_KKK_00001 C2 N2 SING 9 M_KKK_00001 C2 C3 DOUB 10 M_KKK_00001 C2 H2 SING 11 M_KKK_00001 C5 O2 SING 12 M_KKK_00001 O2 C7 SING 13 M_KKK_00001 C9 CL2 SING 14 M_KKK_00001 C3 H3 SING 15 M_KKK_00001 C18 N3 SING 16 M_KKK_00001 N3 C21 SING 17 M_KKK_00001 N3 C24 SING 18 M_KKK_00001 C14 O3 SING 19 M_KKK_00001 O3 C15 SING 20 M_KKK_00001 C5 C4 SING 21 M_KKK_00001 C4 H4 SING 22 M_KKK_00001 C4 H4A SING 23 M_KKK_00001 C22 N4 SING 24 M_KKK_00001 C23 N4 SING 25 M_KKK_00001 N4 C25 SING 26 M_KKK_00001 C25 O4 DOUB 27 M_KKK_00001 C8 C5 SING 28 M_KKK_00001 C7 C6 SING 29 M_KKK_00001 C6 C14 SING 30 M_KKK_00001 C6 H6 SING 31 M_KKK_00001 C7 H7 SING 32 M_KKK_00001 C7 H7A SING 33 M_KKK_00001 C9 C8 DOUB 34 M_KKK_00001 C13 C8 SING 35 M_KKK_00001 C10 C9 SING 36 M_KKK_00001 C11 C10 DOUB 37 M_KKK_00001 C10 H10 SING 38 M_KKK_00001 C11 C12 SING 39 M_KKK_00001 C12 C13 DOUB 40 M_KKK_00001 C12 H12 SING 41 M_KKK_00001 C13 H13 SING 42 M_KKK_00001 C14 H14 SING 43 M_KKK_00001 C14 H14A SING 44 M_KKK_00001 C15 C16 DOUB 45 M_KKK_00001 C15 C20 SING 46 M_KKK_00001 C16 C17 SING 47 M_KKK_00001 C16 H16 SING 48 M_KKK_00001 C17 C18 DOUB 49 M_KKK_00001 C17 H17 SING 50 M_KKK_00001 C19 C18 SING 51 M_KKK_00001 C20 C19 DOUB 52 M_KKK_00001 C19 H19 SING 53 M_KKK_00001 C20 H20 SING 54 M_KKK_00001 C21 C22 SING 55 M_KKK_00001 C21 H21 SING 56 M_KKK_00001 C21 H21A SING 57 M_KKK_00001 C22 H22 SING 58 M_KKK_00001 C22 H22A SING 59 M_KKK_00001 C24 C23 SING 60 M_KKK_00001 C23 H23 SING 61 M_KKK_00001 C23 H23A SING 62 M_KKK_00001 C24 H24 SING 63 M_KKK_00001 C24 H24A SING 64 M_KKK_00001 C25 C26 SING 65 M_KKK_00001 C26 H26 SING 66 M_KKK_00001 C26 H26A SING 67 M_KKK_00001 C26 H26B SING 68 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KKK_00001 SMILES 'CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl' M_KKK_00001 SMILES_CANONICAL 'CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl' M_KKK_00001 InChI ;InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 ; M_KKK_00001 InChIKey XMAYWYJOQHXEEK-OZXSUGGESA-N # _pdbx_chem_comp_model_audit.model_id M_KKK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KKN_00001 # _pdbx_chem_comp_model.id M_KKN_00001 _pdbx_chem_comp_model.comp_id KKN # _pdbx_chem_comp_model_reference.model_id M_KKN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TARGID # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KKN_00001 experiment_temperature 150.0 M_KKN_00001 publication_doi 10.1071/CH05086 M_KKN_00001 r_factor 4.3 M_KKN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KKN_00001 O01 O 0 -0.137 8.075 1.173 1 M_KKN_00001 C02 C 0 1.226 8.142 1.293 2 M_KKN_00001 C03 C 0 1.818 9.319 1.365 3 M_KKN_00001 C04 C 0 1.121 10.555 1.332 4 M_KKN_00001 C05 C 0 -0.289 10.458 1.231 5 M_KKN_00001 C06 C 0 -0.835 9.251 1.155 6 M_KKN_00001 C07 C 0 2.028 11.549 1.405 7 M_KKN_00001 C08 C 0 3.313 10.949 1.490 8 M_KKN_00001 O09 O 0 4.424 11.406 1.570 9 M_KKN_00001 O10 O 0 3.157 9.546 1.467 10 M_KKN_00001 C11 C 0 1.827 13.022 1.372 11 M_KKN_00001 H1 H 0 1.741 7.329 1.336 12 M_KKN_00001 H2 H 0 -0.840 11.249 1.218 13 M_KKN_00001 H3 H 0 -1.792 9.190 1.093 14 M_KKN_00001 H5 H 0 0.895 13.236 1.304 15 M_KKN_00001 H6 H 0 2.197 13.407 2.163 16 M_KKN_00001 H7 H 0 2.280 13.381 0.614 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KKN_00001 C06 O01 SING 1 M_KKN_00001 C06 C05 DOUB 2 M_KKN_00001 O01 C02 SING 3 M_KKN_00001 C05 C04 SING 4 M_KKN_00001 C02 C03 DOUB 5 M_KKN_00001 C04 C03 SING 6 M_KKN_00001 C04 C07 DOUB 7 M_KKN_00001 C03 O10 SING 8 M_KKN_00001 C07 C11 SING 9 M_KKN_00001 C07 C08 SING 10 M_KKN_00001 O10 C08 SING 11 M_KKN_00001 C08 O09 DOUB 12 M_KKN_00001 C02 H1 SING 13 M_KKN_00001 C05 H2 SING 14 M_KKN_00001 C06 H3 SING 15 M_KKN_00001 C11 H5 SING 16 M_KKN_00001 C11 H6 SING 17 M_KKN_00001 C11 H7 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KKN_00001 SMILES Cc1c-2ccocc2oc1=O M_KKN_00001 SMILES_CANONICAL Cc1c-2ccocc2oc1=O M_KKN_00001 InChI 'InChI=1S/C8H6O3/c1-5-6-2-3-10-4-7(6)11-8(5)9/h2-4H,1H3' M_KKN_00001 InChIKey JUTMAMXOAOYKHT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_KKN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KLN_00001 # _pdbx_chem_comp_model.id M_KLN_00001 _pdbx_chem_comp_model.comp_id KLN # _pdbx_chem_comp_model_reference.model_id M_KLN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KCONAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KLN_00001 experiment_temperature 295.0 M_KLN_00001 publication_doi 10.1107/S0567740879009651 M_KLN_00001 r_factor 6.0 M_KLN_00001 all_atoms_have_sites Y M_KLN_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KLN_00001 N1 N 0 -12.029 1.581 2.369 1 M_KLN_00001 C1 C 0 -10.846 1.822 1.752 2 M_KLN_00001 N2 N 0 -10.504 3.090 1.806 3 M_KLN_00001 C2 C 0 -11.510 3.684 2.498 4 M_KLN_00001 C3 C 0 -12.461 2.787 2.858 5 M_KLN_00001 C4 C 0 -12.684 0.295 2.458 6 M_KLN_00001 C5 C 0 -13.629 0.022 1.304 7 M_KLN_00001 O1 O 0 -12.921 0.157 0.080 8 M_KLN_00001 C6 C 0 -13.753 1.151 -0.725 9 M_KLN_00001 C7 C 0 -15.093 1.232 -0.009 10 M_KLN_00001 O2 O 0 -14.662 0.974 1.271 11 M_KLN_00001 C8 C 0 -14.157 -1.424 1.433 12 M_KLN_00001 C9 C 0 -15.093 -1.845 2.358 13 M_KLN_00001 C10 C 0 -15.460 -3.171 2.496 14 M_KLN_00001 C11 C 0 -14.852 -4.114 1.692 15 M_KLN_00001 C12 C 0 -13.891 -3.752 0.773 16 M_KLN_00001 C13 C 0 -13.558 -2.425 0.650 17 M_KLN_00001 CL1 CL 0 -15.289 -5.791 1.861 18 M_KLN_00001 C14 C 0 -12.937 2.434 -0.747 19 M_KLN_00001 O3 O 0 -13.572 3.261 -1.732 20 M_KLN_00001 C15 C 0 -12.849 4.428 -2.084 21 M_KLN_00001 C16 C 0 -13.385 5.040 -3.106 22 M_KLN_00001 C17 C 0 -12.675 6.143 -3.559 23 M_KLN_00001 C18 C 0 -11.669 6.729 -2.831 24 M_KLN_00001 C19 C 0 -11.104 6.011 -1.818 25 M_KLN_00001 C20 C 0 -11.764 4.863 -1.368 26 M_KLN_00001 N3 N 0 -10.980 7.896 -3.257 27 M_KLN_00001 C21 C 0 -9.625 8.089 -2.740 28 M_KLN_00001 C22 C 0 -9.144 9.497 -2.988 29 M_KLN_00001 N4 N 0 -9.219 9.823 -4.413 30 M_KLN_00001 C23 C 0 -10.564 9.608 -4.967 31 M_KLN_00001 C24 C 0 -11.006 8.186 -4.699 32 M_KLN_00001 C25 C 0 -8.299 10.498 -5.111 33 M_KLN_00001 O4 O 0 -8.546 10.958 -6.213 34 M_KLN_00001 C26 C 0 -6.954 10.679 -4.498 35 M_KLN_00001 CL2 CL 0 -15.906 -0.723 3.423 36 M_KLN_00001 H1 H 0 -10.364 0.986 1.307 37 M_KLN_00001 H3 H 0 -13.415 2.822 3.290 38 M_KLN_00001 H4C1 H 0 -12.026 -0.402 2.553 39 M_KLN_00001 H4C2 H 0 -13.276 0.325 3.288 40 M_KLN_00001 H2 H 0 -11.539 4.620 2.685 41 M_KLN_00001 H6 H 0 -14.136 1.129 -1.530 42 M_KLN_00001 H7C1 H 0 -15.590 0.373 -0.305 43 M_KLN_00001 H7C2 H 0 -15.780 2.039 -0.251 44 M_KLN_00001 H141 H 0 -12.078 2.065 -0.910 45 M_KLN_00001 H142 H 0 -13.017 2.677 0.213 46 M_KLN_00001 H13 H 0 -12.807 -2.083 0.000 47 M_KLN_00001 H10 H 0 -16.178 -3.409 3.159 48 M_KLN_00001 H12 H 0 -13.503 -4.529 0.000 49 M_KLN_00001 H20 H 0 -11.546 4.420 -0.305 50 M_KLN_00001 H16 H 0 -14.198 4.597 -3.805 51 M_KLN_00001 H19 H 0 -10.328 6.439 -1.223 52 M_KLN_00001 H17 H 0 -12.851 6.274 -4.484 53 M_KLN_00001 H211 H 0 -9.575 7.924 -1.778 54 M_KLN_00001 H212 H 0 -8.988 7.287 -3.285 55 M_KLN_00001 H241 H 0 -10.370 7.418 -5.177 56 M_KLN_00001 H242 H 0 -11.952 8.165 -4.971 57 M_KLN_00001 H221 H 0 -9.804 10.142 -2.395 58 M_KLN_00001 H222 H 0 -8.231 9.624 -2.669 59 M_KLN_00001 H231 H 0 -10.406 9.782 -6.099 60 M_KLN_00001 H232 H 0 -11.262 10.298 -4.565 61 M_KLN_00001 H261 H 0 -6.595 9.971 -4.127 62 M_KLN_00001 H262 H 0 -6.989 11.368 -3.720 63 M_KLN_00001 H263 H 0 -6.250 10.899 -5.151 64 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KLN_00001 N1 C1 SING 1 M_KLN_00001 C1 N2 DOUB 2 M_KLN_00001 N2 C2 SING 3 M_KLN_00001 N1 C3 SING 4 M_KLN_00001 C2 C3 DOUB 5 M_KLN_00001 N1 C4 SING 6 M_KLN_00001 C4 C5 SING 7 M_KLN_00001 C5 O1 SING 8 M_KLN_00001 O1 C6 SING 9 M_KLN_00001 C6 C7 SING 10 M_KLN_00001 C5 O2 SING 11 M_KLN_00001 C7 O2 SING 12 M_KLN_00001 C5 C8 SING 13 M_KLN_00001 C8 C9 SING 14 M_KLN_00001 C9 C10 DOUB 15 M_KLN_00001 C10 C11 SING 16 M_KLN_00001 C11 C12 DOUB 17 M_KLN_00001 C8 C13 DOUB 18 M_KLN_00001 C12 C13 SING 19 M_KLN_00001 C11 CL1 SING 20 M_KLN_00001 C6 C14 SING 21 M_KLN_00001 C14 O3 SING 22 M_KLN_00001 O3 C15 SING 23 M_KLN_00001 C15 C16 DOUB 24 M_KLN_00001 C17 C16 SING 25 M_KLN_00001 C18 C17 DOUB 26 M_KLN_00001 C19 C18 SING 27 M_KLN_00001 C20 C19 DOUB 28 M_KLN_00001 C15 C20 SING 29 M_KLN_00001 C18 N3 SING 30 M_KLN_00001 N3 C21 SING 31 M_KLN_00001 C21 C22 SING 32 M_KLN_00001 C22 N4 SING 33 M_KLN_00001 N4 C23 SING 34 M_KLN_00001 N3 C24 SING 35 M_KLN_00001 C23 C24 SING 36 M_KLN_00001 N4 C25 SING 37 M_KLN_00001 C25 O4 DOUB 38 M_KLN_00001 C25 C26 SING 39 M_KLN_00001 C9 CL2 SING 40 M_KLN_00001 C1 H1 SING 41 M_KLN_00001 C3 H3 SING 42 M_KLN_00001 C4 H4C1 SING 43 M_KLN_00001 C4 H4C2 SING 44 M_KLN_00001 C2 H2 SING 45 M_KLN_00001 C6 H6 SING 46 M_KLN_00001 C7 H7C1 SING 47 M_KLN_00001 C7 H7C2 SING 48 M_KLN_00001 C14 H141 SING 49 M_KLN_00001 C14 H142 SING 50 M_KLN_00001 C13 H13 SING 51 M_KLN_00001 C10 H10 SING 52 M_KLN_00001 C12 H12 SING 53 M_KLN_00001 C20 H20 SING 54 M_KLN_00001 C16 H16 SING 55 M_KLN_00001 C19 H19 SING 56 M_KLN_00001 C17 H17 SING 57 M_KLN_00001 C21 H211 SING 58 M_KLN_00001 C21 H212 SING 59 M_KLN_00001 C24 H241 SING 60 M_KLN_00001 C24 H242 SING 61 M_KLN_00001 C22 H221 SING 62 M_KLN_00001 C22 H222 SING 63 M_KLN_00001 C23 H231 SING 64 M_KLN_00001 C23 H232 SING 65 M_KLN_00001 C26 H261 SING 66 M_KLN_00001 C26 H262 SING 67 M_KLN_00001 C26 H263 SING 68 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KLN_00001 SMILES 'CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl' M_KLN_00001 SMILES_CANONICAL 'CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@@H]3CO[C@@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl' M_KLN_00001 InChI ;InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1 ; M_KLN_00001 InChIKey XMAYWYJOQHXEEK-ZEQKJWHPSA-N # _pdbx_chem_comp_model_audit.model_id M_KLN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KLT_00001 # _pdbx_chem_comp_model.id M_KLT_00001 _pdbx_chem_comp_model.comp_id KLT # _pdbx_chem_comp_model_reference.model_id M_KLT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YUCCIJ02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KLT_00001 experiment_temperature 120.0 M_KLT_00001 publication_doi None M_KLT_00001 r_factor 3.13 M_KLT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KLT_00001 O1 O 0 -0.248 0.078 6.413 1 M_KLT_00001 S1 S 0 -0.131 -0.501 5.105 2 M_KLT_00001 O2 O 0 -0.465 0.284 3.960 3 M_KLT_00001 N1 N 0 1.387 -0.980 4.940 4 M_KLT_00001 C1 C 0 -1.148 -1.972 4.999 5 M_KLT_00001 C2 C 0 -1.926 -2.141 3.851 6 M_KLT_00001 C3 C 0 -1.144 -2.972 5.971 7 M_KLT_00001 CL1 CL 0 -0.208 -2.827 7.424 8 M_KLT_00001 C4 C 0 -1.882 -4.123 5.791 9 M_KLT_00001 C5 C 0 -2.657 -4.288 4.649 10 M_KLT_00001 C6 C 0 -2.688 -3.296 3.676 11 M_KLT_00001 C7 C 0 -3.522 -3.447 2.409 12 M_KLT_00001 O8 O 0 -4.208 -2.213 2.245 13 M_KLT_00001 C9 C 0 -4.466 -4.635 2.392 14 M_KLT_00001 C10 C 0 -5.567 -4.881 3.185 15 M_KLT_00001 C11 C 0 -6.289 -6.046 2.945 16 M_KLT_00001 C12 C 0 -5.912 -6.935 1.946 17 M_KLT_00001 C13 C 0 -4.808 -6.683 1.143 18 M_KLT_00001 C14 C 0 -4.105 -5.507 1.377 19 M_KLT_00001 C15 C 0 -2.954 -4.923 0.643 20 M_KLT_00001 O3 O 0 -2.397 -5.390 -0.364 21 M_KLT_00001 N2 N 0 -2.661 -3.754 1.250 22 M_KLT_00001 HN1 H 0 1.751 -1.244 5.694 23 M_KLT_00001 HN1A H 0 1.581 -1.318 4.131 24 M_KLT_00001 H2 H 0 -1.937 -1.464 3.185 25 M_KLT_00001 H4 H 0 -1.862 -4.807 6.451 26 M_KLT_00001 H5 H 0 -3.167 -5.081 4.533 27 M_KLT_00001 HO8 H 0 -4.799 -2.300 1.697 28 M_KLT_00001 H10 H 0 -5.824 -4.276 3.871 29 M_KLT_00001 H11 H 0 -7.054 -6.238 3.475 30 M_KLT_00001 H12 H 0 -6.418 -7.727 1.810 31 M_KLT_00001 H13 H 0 -4.545 -7.289 0.461 32 M_KLT_00001 HN2 H 0 -1.967 -3.287 1.061 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KLT_00001 O1 S1 DOUB 1 M_KLT_00001 S1 O2 DOUB 2 M_KLT_00001 S1 N1 SING 3 M_KLT_00001 S1 C1 SING 4 M_KLT_00001 C1 C2 DOUB 5 M_KLT_00001 C1 C3 SING 6 M_KLT_00001 C2 C6 SING 7 M_KLT_00001 C3 CL1 SING 8 M_KLT_00001 C3 C4 DOUB 9 M_KLT_00001 C4 C5 SING 10 M_KLT_00001 C5 C6 DOUB 11 M_KLT_00001 C6 C7 SING 12 M_KLT_00001 C7 O8 SING 13 M_KLT_00001 C7 C9 SING 14 M_KLT_00001 C7 N2 SING 15 M_KLT_00001 C9 C10 DOUB 16 M_KLT_00001 C9 C14 SING 17 M_KLT_00001 C10 C11 SING 18 M_KLT_00001 C11 C12 DOUB 19 M_KLT_00001 C12 C13 SING 20 M_KLT_00001 C13 C14 DOUB 21 M_KLT_00001 C14 C15 SING 22 M_KLT_00001 C15 O3 DOUB 23 M_KLT_00001 C15 N2 SING 24 M_KLT_00001 N1 HN1 SING 25 M_KLT_00001 N1 HN1A SING 26 M_KLT_00001 C2 H2 SING 27 M_KLT_00001 C4 H4 SING 28 M_KLT_00001 C5 H5 SING 29 M_KLT_00001 O8 HO8 SING 30 M_KLT_00001 C10 H10 SING 31 M_KLT_00001 C11 H11 SING 32 M_KLT_00001 C12 H12 SING 33 M_KLT_00001 C13 H13 SING 34 M_KLT_00001 N2 HN2 SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KLT_00001 SMILES 'c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)N)Cl)O' M_KLT_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)N[C@@]2(c3ccc(c(c3)S(=O)(=O)N)Cl)O' M_KLT_00001 InChI ;InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1 ; M_KLT_00001 InChIKey JIVPVXMEBJLZRO-AWEZNQCLSA-N # _pdbx_chem_comp_model_audit.model_id M_KLT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KNA_00001 # _pdbx_chem_comp_model.id M_KNA_00001 _pdbx_chem_comp_model.comp_id KNA # _pdbx_chem_comp_model_reference.model_id M_KNA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VEVZON # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KNA_00001 experiment_temperature 150.0 M_KNA_00001 publication_doi 10.1021/jp201119g M_KNA_00001 r_factor 4.22 M_KNA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KNA_00001 C1 C 0 2.216 14.863 1.073 1 M_KNA_00001 O1 O 0 1.672 15.842 0.374 2 M_KNA_00001 C2 C 0 3.088 13.970 0.238 3 M_KNA_00001 O2 O 0 2.033 14.724 2.261 4 M_KNA_00001 C3 C 0 3.961 13.008 1.034 5 M_KNA_00001 C4 C 0 3.249 11.744 1.491 6 M_KNA_00001 C5 C 0 4.180 10.803 2.249 7 M_KNA_00001 C6 C 0 3.554 9.462 2.599 8 M_KNA_00001 C7 C 0 4.555 8.444 3.131 9 M_KNA_00001 C8 C 0 3.947 7.073 3.399 10 M_KNA_00001 C9 C 0 4.985 6.004 3.698 11 M_KNA_00001 HO1 H 0 1.304 16.388 0.896 12 M_KNA_00001 H2 H 0 2.511 13.444 -0.370 13 M_KNA_00001 H2A H 0 3.674 14.537 -0.323 14 M_KNA_00001 H3 H 0 4.737 12.749 0.477 15 M_KNA_00001 H3A H 0 4.309 13.481 1.831 16 M_KNA_00001 H4 H 0 2.882 11.273 0.700 17 M_KNA_00001 H4A H 0 2.490 11.992 2.076 18 M_KNA_00001 H5 H 0 4.469 11.247 3.085 19 M_KNA_00001 H5A H 0 4.988 10.643 1.698 20 M_KNA_00001 H6 H 0 3.118 9.092 1.790 21 M_KNA_00001 H6A H 0 2.850 9.606 3.280 22 M_KNA_00001 H7 H 0 4.946 8.790 3.971 23 M_KNA_00001 H7A H 0 5.289 8.345 2.474 24 M_KNA_00001 H8 H 0 3.326 7.142 4.167 25 M_KNA_00001 H8A H 0 3.418 6.796 2.608 26 M_KNA_00001 H9 H 0 5.503 6.262 4.488 27 M_KNA_00001 H9A H 0 4.535 5.150 3.868 28 M_KNA_00001 H9B H 0 5.587 5.908 2.931 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KNA_00001 O2 C1 DOUB 1 M_KNA_00001 C1 C2 SING 2 M_KNA_00001 C1 O1 SING 3 M_KNA_00001 O1 HO1 SING 4 M_KNA_00001 C3 C2 SING 5 M_KNA_00001 C2 H2 SING 6 M_KNA_00001 C2 H2A SING 7 M_KNA_00001 C3 C4 SING 8 M_KNA_00001 C3 H3 SING 9 M_KNA_00001 C3 H3A SING 10 M_KNA_00001 C5 C4 SING 11 M_KNA_00001 C4 H4 SING 12 M_KNA_00001 C4 H4A SING 13 M_KNA_00001 C5 C6 SING 14 M_KNA_00001 C5 H5 SING 15 M_KNA_00001 C5 H5A SING 16 M_KNA_00001 C6 C7 SING 17 M_KNA_00001 C6 H6 SING 18 M_KNA_00001 C6 H6A SING 19 M_KNA_00001 C7 C8 SING 20 M_KNA_00001 C7 H7 SING 21 M_KNA_00001 C7 H7A SING 22 M_KNA_00001 C8 C9 SING 23 M_KNA_00001 C8 H8 SING 24 M_KNA_00001 C8 H8A SING 25 M_KNA_00001 C9 H9 SING 26 M_KNA_00001 C9 H9A SING 27 M_KNA_00001 C9 H9B SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KNA_00001 SMILES 'CCCCCCCCC(=O)O' M_KNA_00001 SMILES_CANONICAL 'CCCCCCCCC(=O)O' M_KNA_00001 InChI 'InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)' M_KNA_00001 InChIKey FBUKVWPVBMHYJY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_KNA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KNI_00001 # _pdbx_chem_comp_model.id M_KNI_00001 _pdbx_chem_comp_model.comp_id KNI # _pdbx_chem_comp_model_reference.model_id M_KNI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EYOCAW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KNI_00001 experiment_temperature 90.0 M_KNI_00001 publication_doi 10.1107/S0108768104013047 M_KNI_00001 r_factor 2.86 M_KNI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KNI_00001 C1 C 0 0.669 1.496 -1.005 1 M_KNI_00001 C2 C 0 1.084 2.378 -0.051 2 M_KNI_00001 C3 C 0 0.124 3.178 0.609 3 M_KNI_00001 C4 C 0 -1.232 3.021 0.246 4 M_KNI_00001 C5 C 0 -1.524 2.064 -0.764 5 M_KNI_00001 C6 C 0 0.456 4.113 1.637 6 M_KNI_00001 C7 C 0 -0.530 4.853 2.237 7 M_KNI_00001 C8 C 0 -1.875 4.686 1.842 8 M_KNI_00001 C9 C 0 -2.235 3.790 0.876 9 M_KNI_00001 C10 C 0 2.223 5.174 2.852 10 M_KNI_00001 C11 C 0 1.966 4.888 4.322 11 M_KNI_00001 N1 N 0 -0.631 1.321 -1.371 12 M_KNI_00001 O1 O 0 1.785 4.154 1.951 13 M_KNI_00001 O3 O 0 2.280 5.759 5.140 14 M_KNI_00001 N2 N 0 1.412 3.715 4.641 15 M_KNI_00001 C26 C 0 1.060 3.375 6.022 16 M_KNI_00001 C12 C 0 -0.428 3.599 6.301 17 M_KNI_00001 S1 S 0 -1.019 5.287 6.051 18 M_KNI_00001 C27 C 0 -0.155 6.150 7.379 19 M_KNI_00001 C13 C 0 1.402 1.887 6.197 20 M_KNI_00001 O6 O 0 0.559 1.015 6.006 21 M_KNI_00001 C17 C 0 3.232 -2.078 6.934 22 M_KNI_00001 N3 N 0 2.687 1.623 6.480 23 M_KNI_00001 O4 O 0 4.296 -2.572 7.299 24 M_KNI_00001 C15 C 0 2.851 -0.673 7.385 25 M_KNI_00001 C28 C 0 5.152 1.445 5.051 26 M_KNI_00001 C16 C 0 4.732 0.329 5.974 27 M_KNI_00001 C31 C 0 5.829 3.612 3.419 28 M_KNI_00001 C14 C 0 3.216 0.287 6.227 29 M_KNI_00001 O2 O 0 3.505 -0.327 8.582 30 M_KNI_00001 C29 C 0 4.434 1.713 3.884 31 M_KNI_00001 C33 C 0 6.233 2.264 5.370 32 M_KNI_00001 C30 C 0 4.773 2.790 3.076 33 M_KNI_00001 C32 C 0 6.569 3.345 4.557 34 M_KNI_00001 N4 N 0 2.432 -2.681 6.036 35 M_KNI_00001 C20 C 0 1.104 -2.227 5.624 36 M_KNI_00001 C18 C 0 2.924 -3.868 5.324 37 M_KNI_00001 C19 C 0 1.806 -4.306 4.374 38 M_KNI_00001 S2 S 0 0.261 -3.748 5.126 39 M_KNI_00001 C21 C 0 4.167 -3.481 4.499 40 M_KNI_00001 O5 O 0 4.182 -2.421 3.879 41 M_KNI_00001 N5 N 0 5.142 -4.397 4.508 42 M_KNI_00001 C22 C 0 6.426 -4.258 3.785 43 M_KNI_00001 C23 C 0 7.135 -2.983 4.230 44 M_KNI_00001 C24 C 0 7.269 -5.473 4.185 45 M_KNI_00001 C25 C 0 6.165 -4.253 2.280 46 M_KNI_00001 H1 H 0 1.329 0.970 -1.443 47 M_KNI_00001 H2 H 0 2.006 2.454 0.167 48 M_KNI_00001 H5 H 0 -2.433 1.956 -1.017 49 M_KNI_00001 H7 H 0 -0.308 5.477 2.917 50 M_KNI_00001 H8 H 0 -2.548 5.210 2.260 51 M_KNI_00001 H9 H 0 -3.147 3.686 0.631 52 M_KNI_00001 H101 H 0 3.195 5.312 2.723 53 M_KNI_00001 H102 H 0 1.768 6.021 2.612 54 M_KNI_00001 HN2 H 0 1.253 3.130 4.003 55 M_KNI_00001 H26 H 0 1.608 3.924 6.653 56 M_KNI_00001 H121 H 0 -0.613 3.339 7.238 57 M_KNI_00001 H122 H 0 -0.950 2.995 5.716 58 M_KNI_00001 H271 H 0 -0.415 5.766 8.243 59 M_KNI_00001 H272 H 0 0.813 6.053 7.257 60 M_KNI_00001 H273 H 0 -0.393 7.101 7.360 61 M_KNI_00001 HN3 H 0 3.206 2.250 6.816 62 M_KNI_00001 H15 H 0 1.862 -0.638 7.536 63 M_KNI_00001 H161 H 0 5.199 0.437 6.840 64 M_KNI_00001 H162 H 0 5.017 -0.535 5.583 65 M_KNI_00001 H31 H 0 6.047 4.359 2.874 66 M_KNI_00001 H14 H 0 2.779 -0.061 5.396 67 M_KNI_00001 HO2 H 0 4.319 -0.637 8.649 68 M_KNI_00001 H29 H 0 3.706 1.152 3.640 69 M_KNI_00001 H33 H 0 6.746 2.084 6.148 70 M_KNI_00001 H30 H 0 4.277 2.962 2.284 71 M_KNI_00001 H32 H 0 7.306 3.899 4.785 72 M_KNI_00001 H201 H 0 1.165 -1.591 4.868 73 M_KNI_00001 H202 H 0 0.631 -1.789 6.376 74 M_KNI_00001 H18 H 0 3.144 -4.599 5.970 75 M_KNI_00001 H191 H 0 1.926 -3.894 3.482 76 M_KNI_00001 H192 H 0 1.805 -5.291 4.270 77 M_KNI_00001 HN5 H 0 5.012 -5.132 4.975 78 M_KNI_00001 H231 H 0 7.995 -2.908 3.766 79 M_KNI_00001 H232 H 0 6.578 -2.207 4.012 80 M_KNI_00001 H233 H 0 7.287 -3.014 5.198 81 M_KNI_00001 H241 H 0 6.817 -6.293 3.897 82 M_KNI_00001 H242 H 0 7.382 -5.486 5.158 83 M_KNI_00001 H243 H 0 8.148 -5.417 3.756 84 M_KNI_00001 H251 H 0 5.602 -3.486 2.048 85 M_KNI_00001 H252 H 0 7.018 -4.190 1.800 86 M_KNI_00001 H253 H 0 5.708 -5.082 2.025 87 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KNI_00001 C1 C2 SING 1 M_KNI_00001 C1 N1 DOUB 2 M_KNI_00001 C1 H1 SING 3 M_KNI_00001 C2 C3 DOUB 4 M_KNI_00001 C2 H2 SING 5 M_KNI_00001 C3 C4 SING 6 M_KNI_00001 C3 C6 SING 7 M_KNI_00001 C4 C5 DOUB 8 M_KNI_00001 C4 C9 SING 9 M_KNI_00001 C5 N1 SING 10 M_KNI_00001 C5 H5 SING 11 M_KNI_00001 C6 C7 DOUB 12 M_KNI_00001 C6 O1 SING 13 M_KNI_00001 C7 C8 SING 14 M_KNI_00001 C7 H7 SING 15 M_KNI_00001 C8 C9 DOUB 16 M_KNI_00001 C8 H8 SING 17 M_KNI_00001 C9 H9 SING 18 M_KNI_00001 C10 C11 SING 19 M_KNI_00001 C10 O1 SING 20 M_KNI_00001 C10 H101 SING 21 M_KNI_00001 C10 H102 SING 22 M_KNI_00001 C11 N2 SING 23 M_KNI_00001 C11 O3 DOUB 24 M_KNI_00001 C12 C26 SING 25 M_KNI_00001 C12 S1 SING 26 M_KNI_00001 C12 H121 SING 27 M_KNI_00001 C12 H122 SING 28 M_KNI_00001 C13 C26 SING 29 M_KNI_00001 C13 N3 SING 30 M_KNI_00001 C13 O6 DOUB 31 M_KNI_00001 C14 C15 SING 32 M_KNI_00001 C14 C16 SING 33 M_KNI_00001 C14 N3 SING 34 M_KNI_00001 C14 H14 SING 35 M_KNI_00001 C15 C17 SING 36 M_KNI_00001 C15 O2 SING 37 M_KNI_00001 C15 H15 SING 38 M_KNI_00001 C16 C28 SING 39 M_KNI_00001 C16 H161 SING 40 M_KNI_00001 C16 H162 SING 41 M_KNI_00001 C17 N4 SING 42 M_KNI_00001 C17 O4 DOUB 43 M_KNI_00001 C18 C19 SING 44 M_KNI_00001 C18 C21 SING 45 M_KNI_00001 C18 N4 SING 46 M_KNI_00001 C18 H18 SING 47 M_KNI_00001 C19 S2 SING 48 M_KNI_00001 C19 H191 SING 49 M_KNI_00001 C19 H192 SING 50 M_KNI_00001 C20 N4 SING 51 M_KNI_00001 C20 S2 SING 52 M_KNI_00001 C20 H201 SING 53 M_KNI_00001 C20 H202 SING 54 M_KNI_00001 C21 N5 SING 55 M_KNI_00001 C21 O5 DOUB 56 M_KNI_00001 C22 C23 SING 57 M_KNI_00001 C22 C24 SING 58 M_KNI_00001 C22 C25 SING 59 M_KNI_00001 C22 N5 SING 60 M_KNI_00001 C23 H231 SING 61 M_KNI_00001 C23 H232 SING 62 M_KNI_00001 C23 H233 SING 63 M_KNI_00001 C24 H241 SING 64 M_KNI_00001 C24 H242 SING 65 M_KNI_00001 C24 H243 SING 66 M_KNI_00001 C25 H251 SING 67 M_KNI_00001 C25 H252 SING 68 M_KNI_00001 C25 H253 SING 69 M_KNI_00001 C26 N2 SING 70 M_KNI_00001 C26 H26 SING 71 M_KNI_00001 C27 S1 SING 72 M_KNI_00001 C27 H271 SING 73 M_KNI_00001 C27 H272 SING 74 M_KNI_00001 C27 H273 SING 75 M_KNI_00001 C28 C29 DOUB 76 M_KNI_00001 C28 C33 SING 77 M_KNI_00001 C29 C30 SING 78 M_KNI_00001 C29 H29 SING 79 M_KNI_00001 C30 C31 DOUB 80 M_KNI_00001 C30 H30 SING 81 M_KNI_00001 C31 C32 SING 82 M_KNI_00001 C31 H31 SING 83 M_KNI_00001 C32 C33 DOUB 84 M_KNI_00001 C32 H32 SING 85 M_KNI_00001 C33 H33 SING 86 M_KNI_00001 N2 HN2 SING 87 M_KNI_00001 N3 HN3 SING 88 M_KNI_00001 N5 HN5 SING 89 M_KNI_00001 O2 HO2 SING 90 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KNI_00001 SMILES 'CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)COc3cccc4c3ccnc4)O' M_KNI_00001 SMILES_CANONICAL ;CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc4)O ; M_KNI_00001 InChI ;InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1 ; M_KNI_00001 InChIKey NJBBLOIWMSYVCQ-VZTVMPNDSA-N # _pdbx_chem_comp_model_audit.model_id M_KNI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KNL_00001 # _pdbx_chem_comp_model.id M_KNL_00001 _pdbx_chem_comp_model.comp_id KNL # _pdbx_chem_comp_model_reference.model_id M_KNL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RADFEI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KNL_00001 experiment_temperature 295.0 M_KNL_00001 publication_doi 10.1016/j.cryseng.2003.11.002 M_KNL_00001 r_factor 3.48 M_KNL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KNL_00001 CL1 CL 0 2.772 14.224 4.940 1 M_KNL_00001 O1 O 0 1.986 8.977 6.944 2 M_KNL_00001 O2 O 0 1.337 11.641 4.800 3 M_KNL_00001 CL2 CL 0 0.753 9.862 2.499 4 M_KNL_00001 O3 O 0 0.829 10.857 7.350 5 M_KNL_00001 C1 C 0 1.597 10.190 6.673 6 M_KNL_00001 C2 C 0 2.245 10.714 5.424 7 M_KNL_00001 C3 C 0 2.618 13.113 1.116 8 M_KNL_00001 C4 C 0 2.852 13.831 2.265 9 M_KNL_00001 C5 C 0 2.446 13.332 3.502 10 M_KNL_00001 C6 C 0 1.780 12.100 3.600 11 M_KNL_00001 C7 C 0 1.550 11.416 2.407 12 M_KNL_00001 C8 C 0 1.956 11.891 1.170 13 M_KNL_00001 H1 H 0 1.559 8.597 7.680 14 M_KNL_00001 H2 H 0 3.095 11.170 5.648 15 M_KNL_00001 H3 H 0 2.446 9.966 4.805 16 M_KNL_00001 H4 H 0 2.910 13.454 0.281 17 M_KNL_00001 H5 H 0 3.293 14.671 2.215 18 M_KNL_00001 H6 H 0 1.786 11.393 0.380 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KNL_00001 CL1 C5 SING 1 M_KNL_00001 O1 C1 SING 2 M_KNL_00001 O1 H1 SING 3 M_KNL_00001 O2 C2 SING 4 M_KNL_00001 O2 C6 SING 5 M_KNL_00001 CL2 C7 SING 6 M_KNL_00001 O3 C1 DOUB 7 M_KNL_00001 C1 C2 SING 8 M_KNL_00001 C2 H2 SING 9 M_KNL_00001 C2 H3 SING 10 M_KNL_00001 C3 C4 DOUB 11 M_KNL_00001 C3 C8 SING 12 M_KNL_00001 C3 H4 SING 13 M_KNL_00001 C4 C5 SING 14 M_KNL_00001 C4 H5 SING 15 M_KNL_00001 C5 C6 DOUB 16 M_KNL_00001 C6 C7 SING 17 M_KNL_00001 C7 C8 DOUB 18 M_KNL_00001 C8 H6 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KNL_00001 SMILES 'c1cc(c(c(c1)Cl)OCC(=O)O)Cl' M_KNL_00001 SMILES_CANONICAL 'c1cc(c(c(c1)Cl)OCC(=O)O)Cl' M_KNL_00001 InChI 'InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)' M_KNL_00001 InChIKey KHZWIIFEFQBNKL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_KNL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KOJ_00001 # _pdbx_chem_comp_model.id M_KOJ_00001 _pdbx_chem_comp_model.comp_id KOJ # _pdbx_chem_comp_model_reference.model_id M_KOJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZFMU01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KOJ_00001 experiment_temperature 300.0 M_KOJ_00001 publication_doi 10.1107/S0108270190006266 M_KOJ_00001 r_factor 4.5 M_KOJ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KOJ_00001 C1 C 0 0.529 8.330 1.688 1 M_KOJ_00001 C2 C 0 1.130 7.387 0.956 2 M_KOJ_00001 C3 C 0 1.611 6.169 1.566 3 M_KOJ_00001 C4 C 0 1.370 6.068 2.973 4 M_KOJ_00001 C5 C 0 0.755 7.056 3.642 5 M_KOJ_00001 C6 C 0 0.420 7.119 5.104 6 M_KOJ_00001 O2 O 0 1.311 7.581 -0.365 7 M_KOJ_00001 O3 O 0 2.170 5.313 0.859 8 M_KOJ_00001 O5 O 0 0.338 8.186 3.027 9 M_KOJ_00001 O6 O 0 1.050 6.119 5.864 10 M_KOJ_00001 H1 H 0 0.135 9.241 1.394 11 M_KOJ_00001 H4 H 0 1.601 5.247 3.473 12 M_KOJ_00001 H6C1 H 0 0.671 7.934 5.433 13 M_KOJ_00001 H6C2 H 0 -0.524 6.940 5.154 14 M_KOJ_00001 H2 H 0 1.536 6.848 -0.693 15 M_KOJ_00001 H6 H 0 0.755 5.339 5.729 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KOJ_00001 C1 C2 DOUB 1 M_KOJ_00001 C1 O5 SING 2 M_KOJ_00001 C1 H1 SING 3 M_KOJ_00001 C2 C3 SING 4 M_KOJ_00001 C2 O2 SING 5 M_KOJ_00001 C3 C4 SING 6 M_KOJ_00001 C3 O3 DOUB 7 M_KOJ_00001 C4 C5 DOUB 8 M_KOJ_00001 C4 H4 SING 9 M_KOJ_00001 C5 C6 SING 10 M_KOJ_00001 C5 O5 SING 11 M_KOJ_00001 C6 O6 SING 12 M_KOJ_00001 C6 H6C1 SING 13 M_KOJ_00001 C6 H6C2 SING 14 M_KOJ_00001 O2 H2 SING 15 M_KOJ_00001 O6 H6 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KOJ_00001 SMILES 'c1c(occ(c1=O)O)CO' M_KOJ_00001 SMILES_CANONICAL 'c1c(occ(c1=O)O)CO' M_KOJ_00001 InChI 'InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2' M_KOJ_00001 InChIKey BEJNERDRQOWKJM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_KOJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KRS_00001 # _pdbx_chem_comp_model.id M_KRS_00001 _pdbx_chem_comp_model.comp_id KRS # _pdbx_chem_comp_model_reference.model_id M_KRS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XIMCON # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KRS_00001 experiment_temperature 296.0 M_KRS_00001 publication_doi 10.1021/jo300805n M_KRS_00001 r_factor 5.76 M_KRS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KRS_00001 O4 O 0 3.041 5.597 -1.957 1 M_KRS_00001 C8 C 0 1.974 5.266 -1.483 2 M_KRS_00001 C9 C 0 0.746 5.274 -2.227 3 M_KRS_00001 C5 C 0 -0.472 5.091 -1.606 4 M_KRS_00001 C4 C 0 -1.632 5.157 -2.331 5 M_KRS_00001 C3 C 0 -1.563 5.403 -3.689 6 M_KRS_00001 O2 O 0 -2.724 5.480 -4.378 7 M_KRS_00001 C2 C 0 -0.373 5.598 -4.317 8 M_KRS_00001 C1 C 0 0.769 5.528 -3.600 9 M_KRS_00001 O1 O 0 1.937 5.749 -4.260 10 M_KRS_00001 O3 O 0 1.958 4.950 -0.198 11 M_KRS_00001 C7 C 0 0.800 4.244 0.332 12 M_KRS_00001 C6 C 0 -0.466 4.900 -0.126 13 M_KRS_00001 C10 C 0 0.955 4.243 1.827 14 M_KRS_00001 C11 C 0 2.147 3.483 2.326 15 M_KRS_00001 O5 O 0 2.088 2.112 1.956 16 M_KRS_00001 C12 C 0 1.091 1.359 2.641 17 M_KRS_00001 C16 C 0 1.170 -0.031 2.104 18 M_KRS_00001 C13 C 0 1.320 1.426 4.126 19 M_KRS_00001 C14 C 0 1.336 2.846 4.603 20 M_KRS_00001 C15 C 0 2.354 3.632 3.829 21 M_KRS_00001 H1 H 0 -2.455 5.037 -1.916 22 M_KRS_00001 H2 H 0 -2.566 5.645 -5.168 23 M_KRS_00001 H3 H 0 -0.346 5.777 -5.231 24 M_KRS_00001 H4 H 0 2.557 5.755 -3.724 25 M_KRS_00001 H5 H 0 0.815 3.318 0.009 26 M_KRS_00001 H6 H 0 -0.558 5.762 0.309 27 M_KRS_00001 H7 H 0 -1.224 4.352 0.132 28 M_KRS_00001 H8 H 0 1.023 5.161 2.134 29 M_KRS_00001 H9 H 0 0.156 3.861 2.220 30 M_KRS_00001 H10 H 0 2.936 3.865 1.889 31 M_KRS_00001 H11 H 0 0.210 1.732 2.434 32 M_KRS_00001 H12 H 0 2.014 -0.419 2.348 33 M_KRS_00001 H13 H 0 0.458 -0.557 2.475 34 M_KRS_00001 H14 H 0 1.090 -0.009 1.149 35 M_KRS_00001 H15 H 0 0.617 0.939 4.582 36 M_KRS_00001 H16 H 0 2.167 1.003 4.341 37 M_KRS_00001 H17 H 0 1.552 2.871 5.549 38 M_KRS_00001 H18 H 0 0.458 3.241 4.482 39 M_KRS_00001 H19 H 0 2.290 4.569 4.073 40 M_KRS_00001 H20 H 0 3.244 3.323 4.064 41 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KRS_00001 O1 C1 SING 1 M_KRS_00001 O4 C8 DOUB 2 M_KRS_00001 C1 C2 DOUB 3 M_KRS_00001 C1 C9 SING 4 M_KRS_00001 C8 C9 SING 5 M_KRS_00001 C8 O3 SING 6 M_KRS_00001 C2 C3 SING 7 M_KRS_00001 C9 C5 DOUB 8 M_KRS_00001 O3 C7 SING 9 M_KRS_00001 C3 O2 SING 10 M_KRS_00001 C3 C4 DOUB 11 M_KRS_00001 C5 C4 SING 12 M_KRS_00001 C5 C6 SING 13 M_KRS_00001 C6 C7 SING 14 M_KRS_00001 C7 C10 SING 15 M_KRS_00001 C10 C11 SING 16 M_KRS_00001 C11 C15 SING 17 M_KRS_00001 C11 O5 SING 18 M_KRS_00001 C15 C14 SING 19 M_KRS_00001 O5 C12 SING 20 M_KRS_00001 C14 C13 SING 21 M_KRS_00001 C12 C13 SING 22 M_KRS_00001 C12 C16 SING 23 M_KRS_00001 C4 H1 SING 24 M_KRS_00001 O2 H2 SING 25 M_KRS_00001 C2 H3 SING 26 M_KRS_00001 O1 H4 SING 27 M_KRS_00001 C7 H5 SING 28 M_KRS_00001 C6 H6 SING 29 M_KRS_00001 C6 H7 SING 30 M_KRS_00001 C10 H8 SING 31 M_KRS_00001 C10 H9 SING 32 M_KRS_00001 C11 H10 SING 33 M_KRS_00001 C12 H11 SING 34 M_KRS_00001 C16 H12 SING 35 M_KRS_00001 C16 H13 SING 36 M_KRS_00001 C16 H14 SING 37 M_KRS_00001 C13 H15 SING 38 M_KRS_00001 C13 H16 SING 39 M_KRS_00001 C14 H17 SING 40 M_KRS_00001 C14 H18 SING 41 M_KRS_00001 C15 H19 SING 42 M_KRS_00001 C15 H20 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KRS_00001 SMILES 'CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O' M_KRS_00001 SMILES_CANONICAL 'C[C@H]1CCC[C@@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O' M_KRS_00001 InChI ;InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13+/m0/s1 ; M_KRS_00001 InChIKey WOMKDMUZNBFXKG-ZWKOPEQDSA-N # _pdbx_chem_comp_model_audit.model_id M_KRS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KSA_00001 # _pdbx_chem_comp_model.id M_KSA_00001 _pdbx_chem_comp_model.comp_id KSA # _pdbx_chem_comp_model_reference.model_id M_KSA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FADFUL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KSA_00001 experiment_temperature 295.0 M_KSA_00001 publication_doi 10.1107/S0108270186092119 M_KSA_00001 r_factor 5.2 M_KSA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KSA_00001 O3 O 0 11.327 1.330 6.117 1 M_KSA_00001 C22 C 0 11.469 1.031 4.973 2 M_KSA_00001 O5 O 0 12.638 0.812 4.388 3 M_KSA_00001 C26 C 0 13.801 0.949 5.231 4 M_KSA_00001 C1 C 0 10.320 0.873 3.974 5 M_KSA_00001 O4 O 0 10.620 0.009 2.927 6 M_KSA_00001 C2 C 0 9.874 2.300 3.478 7 M_KSA_00001 O1 O 0 9.093 2.794 4.556 8 M_KSA_00001 C25 C 0 10.984 3.320 3.257 9 M_KSA_00001 N1 N 0 8.998 2.166 2.284 10 M_KSA_00001 C3 C 0 7.606 2.092 2.318 11 M_KSA_00001 C4 C 0 6.720 1.957 3.391 12 M_KSA_00001 N2 N 0 6.999 1.823 4.737 13 M_KSA_00001 C24 C 0 8.367 1.717 5.179 14 M_KSA_00001 C27 C 0 9.049 0.418 4.718 15 M_KSA_00001 C17 C 0 5.818 1.678 5.435 16 M_KSA_00001 C18 C 0 5.610 1.522 6.806 17 M_KSA_00001 C19 C 0 4.312 1.403 7.235 18 M_KSA_00001 C20 C 0 3.239 1.423 6.348 19 M_KSA_00001 C21 C 0 3.444 1.586 4.988 20 M_KSA_00001 C16 C 0 4.752 1.730 4.519 21 M_KSA_00001 C5 C 0 5.323 1.917 3.204 22 M_KSA_00001 C6 C 0 4.839 2.034 1.881 23 M_KSA_00001 C15 C 0 3.458 2.089 1.356 24 M_KSA_00001 O2 O 0 2.399 2.102 1.988 25 M_KSA_00001 C7 C 0 5.714 2.110 0.821 26 M_KSA_00001 C23 C 0 4.937 2.184 -0.465 27 M_KSA_00001 N3 N 0 3.573 2.151 0.015 28 M_KSA_00001 C8 C 0 7.093 2.127 1.014 29 M_KSA_00001 C9 C 0 8.220 2.160 0.126 30 M_KSA_00001 C10 C 0 9.381 2.166 0.928 31 M_KSA_00001 C11 C 0 10.650 2.133 0.343 32 M_KSA_00001 C14 C 0 8.329 2.148 -1.277 33 M_KSA_00001 C13 C 0 9.580 2.141 -1.835 34 M_KSA_00001 C12 C 0 10.719 2.126 -1.039 35 M_KSA_00001 H261 H 0 14.460 0.932 4.397 36 M_KSA_00001 H262 H 0 13.551 1.961 5.391 37 M_KSA_00001 H263 H 0 13.136 0.631 5.990 38 M_KSA_00001 HO4 H 0 11.660 -0.007 2.842 39 M_KSA_00001 H251 H 0 11.411 3.503 4.358 40 M_KSA_00001 H252 H 0 12.052 2.809 2.753 41 M_KSA_00001 H253 H 0 11.355 3.993 3.211 42 M_KSA_00001 H24 H 0 8.433 1.926 6.130 43 M_KSA_00001 H271 H 0 8.377 -0.140 4.078 44 M_KSA_00001 H272 H 0 9.390 -0.126 5.454 45 M_KSA_00001 H18 H 0 6.151 1.520 7.302 46 M_KSA_00001 H19 H 0 4.122 1.380 8.283 47 M_KSA_00001 H20 H 0 2.362 1.282 6.818 48 M_KSA_00001 H21 H 0 2.563 1.590 4.129 49 M_KSA_00001 H231 H 0 5.213 1.429 -0.969 50 M_KSA_00001 H232 H 0 5.225 2.935 -1.058 51 M_KSA_00001 HN3 H 0 2.819 2.242 -0.612 52 M_KSA_00001 H11 H 0 11.445 2.031 0.803 53 M_KSA_00001 H14 H 0 7.323 2.102 -1.555 54 M_KSA_00001 H13 H 0 9.679 2.102 -2.740 55 M_KSA_00001 H12 H 0 11.890 2.164 -1.236 56 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KSA_00001 O3 C22 DOUB 1 M_KSA_00001 C22 O5 SING 2 M_KSA_00001 C22 C1 SING 3 M_KSA_00001 O5 C26 SING 4 M_KSA_00001 C26 H261 SING 5 M_KSA_00001 C26 H262 SING 6 M_KSA_00001 C26 H263 SING 7 M_KSA_00001 C1 O4 SING 8 M_KSA_00001 C1 C2 SING 9 M_KSA_00001 C1 C27 SING 10 M_KSA_00001 O4 HO4 SING 11 M_KSA_00001 C2 O1 SING 12 M_KSA_00001 C2 C25 SING 13 M_KSA_00001 C2 N1 SING 14 M_KSA_00001 O1 C24 SING 15 M_KSA_00001 C25 H251 SING 16 M_KSA_00001 C25 H252 SING 17 M_KSA_00001 C25 H253 SING 18 M_KSA_00001 N1 C3 SING 19 M_KSA_00001 N1 C10 SING 20 M_KSA_00001 C3 C4 DOUB 21 M_KSA_00001 C3 C8 SING 22 M_KSA_00001 C4 N2 SING 23 M_KSA_00001 C4 C5 SING 24 M_KSA_00001 N2 C24 SING 25 M_KSA_00001 N2 C17 SING 26 M_KSA_00001 C24 C27 SING 27 M_KSA_00001 C24 H24 SING 28 M_KSA_00001 C27 H271 SING 29 M_KSA_00001 C27 H272 SING 30 M_KSA_00001 C17 C18 DOUB 31 M_KSA_00001 C17 C16 SING 32 M_KSA_00001 C18 C19 SING 33 M_KSA_00001 C18 H18 SING 34 M_KSA_00001 C19 C20 DOUB 35 M_KSA_00001 C19 H19 SING 36 M_KSA_00001 C20 C21 SING 37 M_KSA_00001 C20 H20 SING 38 M_KSA_00001 C21 C16 DOUB 39 M_KSA_00001 C21 H21 SING 40 M_KSA_00001 C16 C5 SING 41 M_KSA_00001 C5 C6 DOUB 42 M_KSA_00001 C6 C15 SING 43 M_KSA_00001 C6 C7 SING 44 M_KSA_00001 C15 O2 DOUB 45 M_KSA_00001 C15 N3 SING 46 M_KSA_00001 C7 C23 SING 47 M_KSA_00001 C7 C8 DOUB 48 M_KSA_00001 C23 N3 SING 49 M_KSA_00001 C23 H231 SING 50 M_KSA_00001 C23 H232 SING 51 M_KSA_00001 N3 HN3 SING 52 M_KSA_00001 C8 C9 SING 53 M_KSA_00001 C9 C10 DOUB 54 M_KSA_00001 C9 C14 SING 55 M_KSA_00001 C10 C11 SING 56 M_KSA_00001 C11 C12 DOUB 57 M_KSA_00001 C11 H11 SING 58 M_KSA_00001 C14 C13 DOUB 59 M_KSA_00001 C14 H14 SING 60 M_KSA_00001 C13 C12 SING 61 M_KSA_00001 C13 H13 SING 62 M_KSA_00001 C12 H12 SING 63 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KSA_00001 SMILES 'CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O' M_KSA_00001 SMILES_CANONICAL 'C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O' M_KSA_00001 InChI ;InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1 ; M_KSA_00001 InChIKey KOZFSFOOLUUIGY-SOLYNIJKSA-N # _pdbx_chem_comp_model_audit.model_id M_KSA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KTA_00001 # _pdbx_chem_comp_model.id M_KTA_00001 _pdbx_chem_comp_model.comp_id KTA # _pdbx_chem_comp_model_reference.model_id M_KTA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UFEBOW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KTA_00001 experiment_temperature 241.0 M_KTA_00001 publication_doi 10.1107/S0108270101020595 M_KTA_00001 r_factor 5.4 M_KTA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KTA_00001 C8 C 0 5.652 3.182 1.616 1 M_KTA_00001 O1 O 0 5.565 1.997 1.172 2 M_KTA_00001 O2 O 0 6.292 4.067 1.046 3 M_KTA_00001 C7 C 0 4.947 3.454 2.916 4 M_KTA_00001 C1 C 0 4.148 4.746 2.926 5 M_KTA_00001 C2 C 0 3.577 4.984 4.338 6 M_KTA_00001 C3 C 0 2.706 6.202 4.398 7 M_KTA_00001 C4 C 0 1.669 6.322 3.326 8 M_KTA_00001 C5 C 0 2.250 6.048 1.936 9 M_KTA_00001 C6 C 0 3.017 4.748 1.902 10 M_KTA_00001 O3 O 0 2.854 7.045 5.255 11 M_KTA_00001 H6C1 H 0 3.389 4.613 1.007 12 M_KTA_00001 H6C2 H 0 2.406 4.006 2.090 13 M_KTA_00001 H5C1 H 0 1.522 6.012 1.282 14 M_KTA_00001 H5C2 H 0 2.847 6.784 1.684 15 M_KTA_00001 H1 H 0 4.763 5.492 2.710 16 M_KTA_00001 H4C1 H 0 1.288 7.225 3.344 17 M_KTA_00001 H4C2 H 0 0.945 5.687 3.503 18 M_KTA_00001 H2C1 H 0 4.317 5.086 4.973 19 M_KTA_00001 H2C2 H 0 3.054 4.201 4.611 20 M_KTA_00001 H7C1 H 0 5.612 3.488 3.634 21 M_KTA_00001 H7C2 H 0 4.341 2.707 3.108 22 M_KTA_00001 HA H 0 6.070 1.908 0.520 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KTA_00001 C8 C7 SING 1 M_KTA_00001 C8 O1 SING 2 M_KTA_00001 C8 O2 DOUB 3 M_KTA_00001 O1 HA SING 4 M_KTA_00001 C7 C1 SING 5 M_KTA_00001 C7 H7C1 SING 6 M_KTA_00001 C7 H7C2 SING 7 M_KTA_00001 C1 C6 SING 8 M_KTA_00001 C1 C2 SING 9 M_KTA_00001 C1 H1 SING 10 M_KTA_00001 C2 C3 SING 11 M_KTA_00001 C2 H2C1 SING 12 M_KTA_00001 C2 H2C2 SING 13 M_KTA_00001 C3 C4 SING 14 M_KTA_00001 C3 O3 DOUB 15 M_KTA_00001 C4 C5 SING 16 M_KTA_00001 C4 H4C1 SING 17 M_KTA_00001 C4 H4C2 SING 18 M_KTA_00001 C5 C6 SING 19 M_KTA_00001 C5 H5C1 SING 20 M_KTA_00001 C5 H5C2 SING 21 M_KTA_00001 C6 H6C1 SING 22 M_KTA_00001 C6 H6C2 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KTA_00001 SMILES 'C1CC(CC(=O)C1)CC(=O)O' M_KTA_00001 SMILES_CANONICAL 'C1C[C@@H](CC(=O)C1)CC(=O)O' M_KTA_00001 InChI 'InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1' M_KTA_00001 InChIKey RYTWPAUCABOYJP-LURJTMIESA-N # _pdbx_chem_comp_model_audit.model_id M_KTA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KTR_00001 # _pdbx_chem_comp_model.id M_KTR_00001 _pdbx_chem_comp_model.comp_id KTR # _pdbx_chem_comp_model_reference.model_id M_KTR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HOJSAB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KTR_00001 experiment_temperature 200.0 M_KTR_00001 publication_doi 10.2116/analscix.24.x205 M_KTR_00001 r_factor 5.18 M_KTR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KTR_00001 O3 O 0 3.715 2.872 1.415 1 M_KTR_00001 C4 C 0 2.826 3.915 4.505 2 M_KTR_00001 C5 C 0 1.815 3.434 3.696 3 M_KTR_00001 C6 C 0 -0.541 3.326 3.461 4 M_KTR_00001 N1 N 0 0.621 3.811 4.206 5 M_KTR_00001 C7 C 0 0.089 2.710 2.210 6 M_KTR_00001 C8 C 0 1.613 2.628 2.447 7 M_KTR_00001 C9 C 0 2.444 3.196 1.322 8 M_KTR_00001 C10 C 0 -0.065 5.649 7.479 9 M_KTR_00001 C11 C 0 -0.807 6.762 7.855 10 M_KTR_00001 C12 C 0 -0.670 7.302 9.123 11 M_KTR_00001 C13 C 0 0.191 6.718 10.034 12 M_KTR_00001 C14 C 0 0.923 5.607 9.676 13 M_KTR_00001 C15 C 0 0.803 5.067 8.398 14 M_KTR_00001 O1 O 0 -1.418 5.152 5.614 15 M_KTR_00001 C1 C 0 -0.293 5.093 6.105 16 M_KTR_00001 C2 C 0 0.816 4.506 5.389 17 M_KTR_00001 C3 C 0 2.200 4.584 5.566 18 M_KTR_00001 O2 O 0 2.001 3.920 0.452 19 M_KTR_00001 H1 H 0 4.146 3.250 0.799 20 M_KTR_00001 H2 H 0 3.761 3.812 4.370 21 M_KTR_00001 H3 H 0 -1.042 2.649 3.979 22 M_KTR_00001 H4 H 0 -1.151 4.070 3.224 23 M_KTR_00001 H5 H 0 -0.281 1.806 2.051 24 M_KTR_00001 H6 H 0 -0.104 3.272 1.419 25 M_KTR_00001 H7 H 0 1.876 1.678 2.613 26 M_KTR_00001 H8 H 0 -1.412 7.156 7.238 27 M_KTR_00001 H9 H 0 -1.168 8.074 9.368 28 M_KTR_00001 H10 H 0 0.278 7.082 10.906 29 M_KTR_00001 H11 H 0 1.513 5.207 10.304 30 M_KTR_00001 H12 H 0 1.312 4.303 8.156 31 M_KTR_00001 H13 H 0 2.642 5.019 6.285 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KTR_00001 C12 C13 DOUB 1 M_KTR_00001 C12 C11 SING 2 M_KTR_00001 C13 C14 SING 3 M_KTR_00001 C11 C10 DOUB 4 M_KTR_00001 C14 C15 DOUB 5 M_KTR_00001 C3 C4 SING 6 M_KTR_00001 C3 C2 DOUB 7 M_KTR_00001 C10 C15 SING 8 M_KTR_00001 C10 C1 SING 9 M_KTR_00001 C4 C5 DOUB 10 M_KTR_00001 C2 C1 SING 11 M_KTR_00001 C2 N1 SING 12 M_KTR_00001 C1 O1 DOUB 13 M_KTR_00001 C5 N1 SING 14 M_KTR_00001 C5 C8 SING 15 M_KTR_00001 N1 C6 SING 16 M_KTR_00001 O2 C9 DOUB 17 M_KTR_00001 C8 C9 SING 18 M_KTR_00001 C8 C7 SING 19 M_KTR_00001 C9 O3 SING 20 M_KTR_00001 C6 C7 SING 21 M_KTR_00001 O3 H1 SING 22 M_KTR_00001 C4 H2 SING 23 M_KTR_00001 C6 H3 SING 24 M_KTR_00001 C6 H4 SING 25 M_KTR_00001 C7 H5 SING 26 M_KTR_00001 C7 H6 SING 27 M_KTR_00001 C8 H7 SING 28 M_KTR_00001 C11 H8 SING 29 M_KTR_00001 C12 H9 SING 30 M_KTR_00001 C13 H10 SING 31 M_KTR_00001 C14 H11 SING 32 M_KTR_00001 C15 H12 SING 33 M_KTR_00001 C3 H13 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KTR_00001 SMILES 'c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O' M_KTR_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)c2ccc3n2CC[C@H]3C(=O)O' M_KTR_00001 InChI ;InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1 ; M_KTR_00001 InChIKey OZWKMVRBQXNZKK-LLVKDONJSA-N # _pdbx_chem_comp_model_audit.model_id M_KTR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_KXN_00001 # _pdbx_chem_comp_model.id M_KXN_00001 _pdbx_chem_comp_model.comp_id KXN # _pdbx_chem_comp_model_reference.model_id M_KXN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OZIDEH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_KXN_00001 experiment_temperature 213.0 M_KXN_00001 publication_doi 10.1248/cpb.59.1008 M_KXN_00001 r_factor 4.95 M_KXN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_KXN_00001 O94 O 0 9.623 8.724 11.719 1 M_KXN_00001 C94 C 0 8.995 7.983 10.758 2 M_KXN_00001 C93 C 0 9.690 6.885 10.260 3 M_KXN_00001 O93 O 0 10.945 6.674 10.809 4 M_KXN_00001 C92 C 0 9.140 6.090 9.284 5 M_KXN_00001 C95 C 0 7.724 8.257 10.270 6 M_KXN_00001 C96 C 0 7.176 7.462 9.279 7 M_KXN_00001 C91 C 0 7.864 6.381 8.767 8 M_KXN_00001 C2 C 0 7.353 5.583 7.608 9 M_KXN_00001 O1 O 0 5.943 5.254 7.827 10 M_KXN_00001 C3 C 0 7.440 6.325 6.280 11 M_KXN_00001 O3 O 0 8.725 6.911 6.083 12 M_KXN_00001 C4 C 0 7.051 5.421 5.139 13 M_KXN_00001 C10 C 0 5.929 4.497 5.522 14 M_KXN_00001 C9 C 0 5.385 4.488 6.807 15 M_KXN_00001 C8 C 0 4.291 3.713 7.154 16 M_KXN_00001 C5 C 0 5.367 3.607 4.605 17 M_KXN_00001 O51 O 0 5.954 3.592 3.362 18 M_KXN_00001 C6 C 0 4.284 2.795 4.916 19 M_KXN_00001 C7 C 0 3.748 2.882 6.194 20 M_KXN_00001 O71 O 0 2.633 2.095 6.453 21 M_KXN_00001 HO94 H 0 9.125 9.336 11.953 22 M_KXN_00001 HO93 H 0 11.293 6.008 10.454 23 M_KXN_00001 H92 H 0 9.615 5.334 8.966 24 M_KXN_00001 H95 H 0 7.245 8.974 10.608 25 M_KXN_00001 H96 H 0 6.320 7.662 8.948 26 M_KXN_00001 H2 H 0 7.871 4.745 7.544 27 M_KXN_00001 H3 H 0 6.783 7.065 6.307 28 M_KXN_00001 HO3 H 0 9.045 6.614 5.365 29 M_KXN_00001 H4 H 0 7.833 4.894 4.866 30 M_KXN_00001 H4A H 0 6.777 5.969 4.373 31 M_KXN_00001 H8 H 0 3.935 3.725 8.020 32 M_KXN_00001 HO51 H 0 5.562 3.021 2.882 33 M_KXN_00001 H6 H 0 3.909 2.211 4.270 34 M_KXN_00001 HO71 H 0 2.405 2.194 7.243 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_KXN_00001 C94 O94 SING 1 M_KXN_00001 O94 HO94 SING 2 M_KXN_00001 C95 C94 DOUB 3 M_KXN_00001 C94 C93 SING 4 M_KXN_00001 C92 C93 DOUB 5 M_KXN_00001 C93 O93 SING 6 M_KXN_00001 O93 HO93 SING 7 M_KXN_00001 C91 C92 SING 8 M_KXN_00001 C92 H92 SING 9 M_KXN_00001 C96 C95 SING 10 M_KXN_00001 C95 H95 SING 11 M_KXN_00001 C96 C91 DOUB 12 M_KXN_00001 C96 H96 SING 13 M_KXN_00001 C2 C91 SING 14 M_KXN_00001 O1 C2 SING 15 M_KXN_00001 C2 C3 SING 16 M_KXN_00001 C2 H2 SING 17 M_KXN_00001 C9 O1 SING 18 M_KXN_00001 C4 C3 SING 19 M_KXN_00001 C3 O3 SING 20 M_KXN_00001 C3 H3 SING 21 M_KXN_00001 O3 HO3 SING 22 M_KXN_00001 C10 C4 SING 23 M_KXN_00001 C4 H4 SING 24 M_KXN_00001 C4 H4A SING 25 M_KXN_00001 C5 C10 DOUB 26 M_KXN_00001 C9 C10 SING 27 M_KXN_00001 C8 C9 DOUB 28 M_KXN_00001 C7 C8 SING 29 M_KXN_00001 C8 H8 SING 30 M_KXN_00001 C6 C5 SING 31 M_KXN_00001 C5 O51 SING 32 M_KXN_00001 O51 HO51 SING 33 M_KXN_00001 C7 C6 DOUB 34 M_KXN_00001 C6 H6 SING 35 M_KXN_00001 O71 C7 SING 36 M_KXN_00001 O71 HO71 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_KXN_00001 SMILES 'c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O' M_KXN_00001 SMILES_CANONICAL 'c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O' M_KXN_00001 InChI ;InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 ; M_KXN_00001 InChIKey PFTAWBLQPZVEMU-DZGCQCFKSA-N # _pdbx_chem_comp_model_audit.model_id M_KXN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_L14_00001 # _pdbx_chem_comp_model.id M_L14_00001 _pdbx_chem_comp_model.comp_id L14 # _pdbx_chem_comp_model_reference.model_id M_L14_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IPEWEG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_L14_00001 experiment_temperature 173.0 M_L14_00001 publication_doi 10.1107/S0108768111004964 M_L14_00001 r_factor 3.83 M_L14_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_L14_00001 OAA O 0 1.845 8.865 3.480 1 M_L14_00001 OAB O 0 6.204 12.773 8.147 2 M_L14_00001 OAC O 0 1.512 8.243 5.581 3 M_L14_00001 OAD O 0 6.538 13.395 6.046 4 M_L14_00001 CAE C 0 4.287 10.033 4.593 5 M_L14_00001 CAF C 0 5.137 11.244 4.964 6 M_L14_00001 CAG C 0 2.913 10.395 6.663 7 M_L14_00001 CAH C 0 3.763 11.605 7.034 8 M_L14_00001 CAI C 0 2.009 8.994 4.782 9 M_L14_00001 CAJ C 0 6.041 12.644 6.845 10 M_L14_00001 CAK C 0 2.867 10.185 5.154 11 M_L14_00001 CAL C 0 5.183 11.453 6.472 12 M_L14_00001 HOAA H 0 1.375 8.121 3.284 13 M_L14_00001 HOAB H 0 6.675 13.517 8.342 14 M_L14_00001 HAE H 0 4.703 9.211 4.958 15 M_L14_00001 HAEA H 0 4.247 9.945 3.608 16 M_L14_00001 HAF H 0 6.057 11.116 4.623 17 M_L14_00001 HAFA H 0 4.761 12.052 4.532 18 M_L14_00001 HAG H 0 1.992 10.523 7.004 19 M_L14_00001 HAGA H 0 3.288 9.586 7.095 20 M_L14_00001 HAH H 0 3.347 12.427 6.668 21 M_L14_00001 HAHA H 0 3.803 11.693 8.019 22 M_L14_00001 HAK H 0 2.459 10.999 4.742 23 M_L14_00001 HAL H 0 5.591 10.640 6.884 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_L14_00001 CAI OAA SING 1 M_L14_00001 OAA HOAA SING 2 M_L14_00001 CAJ OAB SING 3 M_L14_00001 OAB HOAB SING 4 M_L14_00001 OAC CAI DOUB 5 M_L14_00001 OAD CAJ DOUB 6 M_L14_00001 CAF CAE SING 7 M_L14_00001 CAE CAK SING 8 M_L14_00001 CAE HAE SING 9 M_L14_00001 CAE HAEA SING 10 M_L14_00001 CAF CAL SING 11 M_L14_00001 CAF HAF SING 12 M_L14_00001 CAF HAFA SING 13 M_L14_00001 CAH CAG SING 14 M_L14_00001 CAK CAG SING 15 M_L14_00001 CAG HAG SING 16 M_L14_00001 CAG HAGA SING 17 M_L14_00001 CAL CAH SING 18 M_L14_00001 CAH HAH SING 19 M_L14_00001 CAH HAHA SING 20 M_L14_00001 CAK CAI SING 21 M_L14_00001 CAJ CAL SING 22 M_L14_00001 CAK HAK SING 23 M_L14_00001 CAL HAL SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_L14_00001 SMILES 'C1CC(CCC1C(=O)O)C(=O)O' M_L14_00001 SMILES_CANONICAL 'C1CC(CCC1C(=O)O)C(=O)O' M_L14_00001 InChI ;InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6- ; M_L14_00001 InChIKey PXGZQGDTEZPERC-IZLXSQMJSA-N # _pdbx_chem_comp_model_audit.model_id M_L14_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_L21_00001 # _pdbx_chem_comp_model.id M_L21_00001 _pdbx_chem_comp_model.comp_id L21 # _pdbx_chem_comp_model_reference.model_id M_L21_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TRICAN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_L21_00001 experiment_temperature 295.0 M_L21_00001 publication_doi 10.1007/BF01218379 M_L21_00001 r_factor 5.9 M_L21_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_L21_00001 C14 C 0 4.732 6.531 9.162 1 M_L21_00001 C13 C 0 5.965 6.069 8.464 2 M_L21_00001 C15 C 0 6.072 4.921 7.820 3 M_L21_00001 C12 C 0 7.122 7.021 8.540 4 M_L21_00001 N10 N 0 4.669 2.414 2.280 5 M_L21_00001 C6 C 0 4.746 2.670 3.579 6 M_L21_00001 C5 C 0 4.834 1.704 4.575 7 M_L21_00001 N9 N 0 4.892 0.327 4.543 8 M_L21_00001 C4 C 0 4.920 2.092 5.915 9 M_L21_00001 N7 N 0 5.034 1.044 6.739 10 M_L21_00001 C8 C 0 4.997 0.026 5.835 11 M_L21_00001 C80 C 0 5.028 3.876 7.661 12 M_L21_00001 N3 N 0 4.921 3.426 6.248 13 M_L21_00001 C2 C 0 4.819 4.288 5.227 14 M_L21_00001 N1 N 0 4.732 3.991 3.959 15 M_L21_00001 H141 H 0 3.978 5.922 9.053 16 M_L21_00001 H142 H 0 4.450 7.427 8.881 17 M_L21_00001 H143 H 0 4.939 6.662 10.076 18 M_L21_00001 H15 H 0 6.928 4.705 7.409 19 M_L21_00001 H121 H 0 7.381 7.215 9.473 20 M_L21_00001 H122 H 0 7.892 6.645 8.078 21 M_L21_00001 H123 H 0 6.872 7.930 8.116 22 M_L21_00001 H801 H 0 5.210 3.097 8.164 23 M_L21_00001 H802 H 0 4.081 4.126 7.963 24 M_L21_00001 H101 H 0 4.673 1.557 1.969 25 M_L21_00001 H102 H 0 4.658 3.080 1.683 26 M_L21_00001 H8 H 0 5.056 -0.910 6.137 27 M_L21_00001 H2 H 0 4.776 5.207 5.449 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_L21_00001 C14 C13 SING 1 M_L21_00001 C13 C15 DOUB 2 M_L21_00001 C13 C12 SING 3 M_L21_00001 C15 C80 SING 4 M_L21_00001 N10 C6 SING 5 M_L21_00001 C6 C5 DOUB 6 M_L21_00001 C6 N1 SING 7 M_L21_00001 C5 N9 SING 8 M_L21_00001 C5 C4 SING 9 M_L21_00001 N9 C8 DOUB 10 M_L21_00001 C4 N7 DOUB 11 M_L21_00001 C4 N3 SING 12 M_L21_00001 N7 C8 SING 13 M_L21_00001 C80 N3 SING 14 M_L21_00001 N3 C2 SING 15 M_L21_00001 C2 N1 DOUB 16 M_L21_00001 C14 H141 SING 17 M_L21_00001 C14 H142 SING 18 M_L21_00001 C14 H143 SING 19 M_L21_00001 C15 H15 SING 20 M_L21_00001 C12 H121 SING 21 M_L21_00001 C12 H122 SING 22 M_L21_00001 C12 H123 SING 23 M_L21_00001 C80 H801 SING 24 M_L21_00001 C80 H802 SING 25 M_L21_00001 N10 H101 SING 26 M_L21_00001 N10 H102 SING 27 M_L21_00001 C8 H8 SING 28 M_L21_00001 C2 H2 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_L21_00001 SMILES 'CC(=CCn1cnc(c-2ncnc12)N)C' M_L21_00001 SMILES_CANONICAL 'CC(=CCn1cnc(c-2ncnc12)N)C' M_L21_00001 InChI ;InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3 ; M_L21_00001 InChIKey BEPGTHDUUROBHM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_L21_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_L4T_00001 # _pdbx_chem_comp_model.id M_L4T_00001 _pdbx_chem_comp_model.comp_id L4T # _pdbx_chem_comp_model_reference.model_id M_L4T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEBYEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_L4T_00001 experiment_temperature 150.0 M_L4T_00001 publication_doi None M_L4T_00001 r_factor 9.1 M_L4T_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_L4T_00001 C25 C 0 9.233 5.364 26.035 1 M_L4T_00001 O26 O 0 8.899 6.324 26.747 2 M_L4T_00001 O27 O 0 10.278 4.504 26.339 3 M_L4T_00001 C28 C 0 11.138 4.983 27.444 4 M_L4T_00001 C29 C 0 10.592 4.966 28.772 5 M_L4T_00001 C30 C 0 10.852 3.469 29.052 6 M_L4T_00001 C31 C 0 12.402 3.183 28.600 7 M_L4T_00001 C32 C 0 12.476 4.136 27.363 8 M_L4T_00001 N24 N 0 8.766 5.075 24.869 9 M_L4T_00001 C19 C 0 7.593 5.762 24.306 10 M_L4T_00001 C20 C 0 8.040 6.582 23.018 11 M_L4T_00001 C21 C 0 8.881 7.754 23.494 12 M_L4T_00001 C22 C 0 8.869 5.700 22.021 13 M_L4T_00001 C23 C 0 6.729 7.087 22.264 14 M_L4T_00001 C17 C 0 6.530 4.740 23.972 15 M_L4T_00001 O18 O 0 6.814 3.685 23.393 16 M_L4T_00001 C10 C 0 5.232 5.756 26.719 17 M_L4T_00001 O11 O 0 5.554 4.634 27.043 18 M_L4T_00001 C12 C 0 4.869 6.098 25.311 19 M_L4T_00001 C13 C 0 3.269 6.088 25.142 20 M_L4T_00001 C14 C 0 3.058 4.544 25.068 21 M_L4T_00001 C15 C 0 4.135 4.100 24.084 22 M_L4T_00001 N16 N 0 5.268 5.029 24.360 23 M_L4T_00001 O33 O 0 1.753 4.266 24.448 24 M_L4T_00001 C34 C 0 0.672 4.305 25.270 25 M_L4T_00001 C35 C 0 0.715 4.501 26.639 26 M_L4T_00001 C36 C 0 -0.525 4.455 27.316 27 M_L4T_00001 N37 N 0 -1.721 4.249 26.733 28 M_L4T_00001 C38 C 0 -1.735 4.033 25.378 29 M_L4T_00001 C39 C 0 -0.552 4.027 24.583 30 M_L4T_00001 C40 C 0 -0.600 3.774 23.207 31 M_L4T_00001 C41 C 0 -1.816 3.442 22.584 32 M_L4T_00001 C42 C 0 -3.019 3.406 23.386 33 M_L4T_00001 C43 C 0 -2.949 3.721 24.754 34 M_L4T_00001 BR44 BR 0 -4.580 3.722 25.723 35 M_L4T_00001 O45 O 0 -4.221 3.080 22.874 36 M_L4T_00001 C46 C 0 -4.308 2.921 21.441 37 M_L4T_00001 C47 C 0 -0.568 4.551 28.813 38 M_L4T_00001 C48 C 0 -1.665 4.199 29.598 39 M_L4T_00001 S49 S 0 -1.318 4.395 31.256 40 M_L4T_00001 C50 C 0 0.314 4.883 30.828 41 M_L4T_00001 N51 N 0 0.582 4.910 29.574 42 M_L4T_00001 N52 N 0 1.290 5.142 31.819 43 M_L4T_00001 C53 C 0 1.107 4.989 33.107 44 M_L4T_00001 O54 O 0 -0.014 4.817 33.613 45 M_L4T_00001 C55 C 0 2.393 5.016 33.960 46 M_L4T_00001 C56 C 0 2.079 5.168 35.446 47 M_L4T_00001 C57 C 0 3.094 3.588 33.741 48 M_L4T_00001 N9 N 0 5.155 6.808 27.586 49 M_L4T_00001 C4 C 0 5.195 6.573 28.961 50 M_L4T_00001 C6 C 0 6.596 6.141 29.571 51 M_L4T_00001 C5 C 0 5.989 7.469 29.864 52 M_L4T_00001 C7 C 0 6.741 5.139 30.653 53 M_L4T_00001 C8 C 0 7.567 4.109 30.464 54 M_L4T_00001 C2 C 0 3.941 5.962 29.601 55 M_L4T_00001 O3 O 0 3.809 5.753 30.825 56 M_L4T_00001 O1 O 0 2.987 5.733 28.708 57 M_L4T_00001 H26 H 0 11.420 6.020 27.211 58 M_L4T_00001 H27 H 0 9.522 5.220 28.793 59 M_L4T_00001 H28 H 0 11.139 5.626 29.462 60 M_L4T_00001 H29 H 0 10.720 3.252 30.122 61 M_L4T_00001 H30 H 0 10.162 2.845 28.464 62 M_L4T_00001 H31 H 0 12.563 2.132 28.321 63 M_L4T_00001 H32 H 0 13.119 3.469 29.384 64 M_L4T_00001 H33 H 0 12.517 3.559 26.428 65 M_L4T_00001 H34 H 0 13.357 4.792 27.428 66 M_L4T_00001 H25 H 0 9.215 4.363 24.330 67 M_L4T_00001 H15 H 0 7.191 6.473 25.043 68 M_L4T_00001 H16 H 0 9.762 7.378 24.035 69 M_L4T_00001 H17 H 0 8.282 8.388 24.164 70 M_L4T_00001 H18 H 0 9.209 8.346 22.627 71 M_L4T_00001 H19 H 0 9.157 6.304 21.148 72 M_L4T_00001 H20 H 0 9.774 5.329 22.524 73 M_L4T_00001 H21 H 0 8.258 4.847 21.691 74 M_L4T_00001 H22 H 0 6.144 7.732 22.936 75 M_L4T_00001 H23 H 0 6.121 6.220 21.966 76 M_L4T_00001 H24 H 0 7.018 7.657 21.368 77 M_L4T_00001 H9 H 0 5.273 7.078 25.015 78 M_L4T_00001 H10 H 0 2.945 6.596 24.222 79 M_L4T_00001 H11 H 0 2.758 6.536 26.007 80 M_L4T_00001 H12 H 0 3.175 4.071 26.054 81 M_L4T_00001 H13 H 0 4.429 3.056 24.269 82 M_L4T_00001 H14 H 0 3.785 4.204 23.046 83 M_L4T_00001 H35 H 0 1.643 4.680 27.161 84 M_L4T_00001 H36 H 0 0.304 3.835 22.620 85 M_L4T_00001 H37 H 0 -1.850 3.219 21.528 86 M_L4T_00001 H38 H 0 -5.339 2.658 21.163 87 M_L4T_00001 H39 H 0 -4.025 3.864 20.950 88 M_L4T_00001 H40 H 0 -3.625 2.121 21.119 89 M_L4T_00001 H41 H 0 -2.609 3.849 29.208 90 M_L4T_00001 H42 H 0 2.186 5.465 31.514 91 M_L4T_00001 H43 H 0 3.066 5.816 33.619 92 M_L4T_00001 H44 H 0 3.018 5.183 36.020 93 M_L4T_00001 H45 H 0 1.534 6.109 35.611 94 M_L4T_00001 H46 H 0 1.460 4.323 35.779 95 M_L4T_00001 H47 H 0 3.325 3.453 32.674 96 M_L4T_00001 H48 H 0 2.412 2.791 34.072 97 M_L4T_00001 H49 H 0 4.024 3.542 34.326 98 M_L4T_00001 H8 H 0 5.071 7.742 27.237 99 M_L4T_00001 H4 H 0 7.415 6.157 28.837 100 M_L4T_00001 H2 H 0 5.615 7.678 30.878 101 M_L4T_00001 H3 H 0 6.452 8.376 29.450 102 M_L4T_00001 H5 H 0 6.189 5.240 31.576 103 M_L4T_00001 H6 H 0 8.113 4.019 29.537 104 M_L4T_00001 H7 H 0 7.689 3.366 31.238 105 M_L4T_00001 H1 H 0 2.216 5.395 29.148 106 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_L4T_00001 C23 C20 SING 1 M_L4T_00001 C22 C20 SING 2 M_L4T_00001 C21 C20 SING 3 M_L4T_00001 C20 C19 SING 4 M_L4T_00001 C8 C7 DOUB 5 M_L4T_00001 C19 N24 SING 6 M_L4T_00001 C19 C17 SING 7 M_L4T_00001 N24 C25 SING 8 M_L4T_00001 C7 C6 SING 9 M_L4T_00001 C25 O27 SING 10 M_L4T_00001 C25 O26 DOUB 11 M_L4T_00001 O27 C28 SING 12 M_L4T_00001 C29 C28 SING 13 M_L4T_00001 C29 C30 SING 14 M_L4T_00001 C17 O18 DOUB 15 M_L4T_00001 C17 N16 SING 16 M_L4T_00001 O11 C10 DOUB 17 M_L4T_00001 C28 C32 SING 18 M_L4T_00001 C6 C4 SING 19 M_L4T_00001 C6 C5 SING 20 M_L4T_00001 C30 C31 SING 21 M_L4T_00001 N16 C15 SING 22 M_L4T_00001 N16 C12 SING 23 M_L4T_00001 C15 C14 SING 24 M_L4T_00001 O3 C2 DOUB 25 M_L4T_00001 C10 C12 SING 26 M_L4T_00001 C10 N9 SING 27 M_L4T_00001 C31 C32 SING 28 M_L4T_00001 C4 C2 SING 29 M_L4T_00001 C4 C5 SING 30 M_L4T_00001 C4 N9 SING 31 M_L4T_00001 C2 O1 SING 32 M_L4T_00001 C12 C13 SING 33 M_L4T_00001 C14 C13 SING 34 M_L4T_00001 C14 O33 SING 35 M_L4T_00001 O33 C34 SING 36 M_L4T_00001 C40 C39 DOUB 37 M_L4T_00001 C40 C41 SING 38 M_L4T_00001 C34 C35 DOUB 39 M_L4T_00001 C34 C39 SING 40 M_L4T_00001 C35 C36 SING 41 M_L4T_00001 C39 C38 SING 42 M_L4T_00001 C41 C42 DOUB 43 M_L4T_00001 C36 N37 DOUB 44 M_L4T_00001 C36 C47 SING 45 M_L4T_00001 N51 C47 SING 46 M_L4T_00001 N51 C50 DOUB 47 M_L4T_00001 C38 N37 SING 48 M_L4T_00001 C38 C43 DOUB 49 M_L4T_00001 C42 C43 SING 50 M_L4T_00001 C42 O45 SING 51 M_L4T_00001 C56 C55 SING 52 M_L4T_00001 C46 O45 SING 53 M_L4T_00001 N52 C50 SING 54 M_L4T_00001 N52 C53 SING 55 M_L4T_00001 C55 C53 SING 56 M_L4T_00001 C55 C57 SING 57 M_L4T_00001 C47 C48 DOUB 58 M_L4T_00001 C43 BR44 SING 59 M_L4T_00001 C50 S49 SING 60 M_L4T_00001 C53 O54 DOUB 61 M_L4T_00001 C48 S49 SING 62 M_L4T_00001 O1 H1 SING 63 M_L4T_00001 C5 H2 SING 64 M_L4T_00001 C5 H3 SING 65 M_L4T_00001 C6 H4 SING 66 M_L4T_00001 C7 H5 SING 67 M_L4T_00001 C8 H6 SING 68 M_L4T_00001 C8 H7 SING 69 M_L4T_00001 N9 H8 SING 70 M_L4T_00001 C12 H9 SING 71 M_L4T_00001 C13 H10 SING 72 M_L4T_00001 C13 H11 SING 73 M_L4T_00001 C14 H12 SING 74 M_L4T_00001 C15 H13 SING 75 M_L4T_00001 C15 H14 SING 76 M_L4T_00001 C19 H15 SING 77 M_L4T_00001 C21 H16 SING 78 M_L4T_00001 C21 H17 SING 79 M_L4T_00001 C21 H18 SING 80 M_L4T_00001 C22 H19 SING 81 M_L4T_00001 C22 H20 SING 82 M_L4T_00001 C22 H21 SING 83 M_L4T_00001 C23 H22 SING 84 M_L4T_00001 C23 H23 SING 85 M_L4T_00001 C23 H24 SING 86 M_L4T_00001 N24 H25 SING 87 M_L4T_00001 C28 H26 SING 88 M_L4T_00001 C29 H27 SING 89 M_L4T_00001 C29 H28 SING 90 M_L4T_00001 C30 H29 SING 91 M_L4T_00001 C30 H30 SING 92 M_L4T_00001 C31 H31 SING 93 M_L4T_00001 C31 H32 SING 94 M_L4T_00001 C32 H33 SING 95 M_L4T_00001 C32 H34 SING 96 M_L4T_00001 C35 H35 SING 97 M_L4T_00001 C40 H36 SING 98 M_L4T_00001 C41 H37 SING 99 M_L4T_00001 C46 H38 SING 100 M_L4T_00001 C46 H39 SING 101 M_L4T_00001 C46 H40 SING 102 M_L4T_00001 C48 H41 SING 103 M_L4T_00001 N52 H42 SING 104 M_L4T_00001 C55 H43 SING 105 M_L4T_00001 C56 H44 SING 106 M_L4T_00001 C56 H45 SING 107 M_L4T_00001 C56 H46 SING 108 M_L4T_00001 C57 H47 SING 109 M_L4T_00001 C57 H48 SING 110 M_L4T_00001 C57 H49 SING 111 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_L4T_00001 SMILES ;CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br)OC)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O ; M_L4T_00001 SMILES_CANONICAL ;CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br)OC)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O ; M_L4T_00001 InChI ;InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1 ; M_L4T_00001 InChIKey LLGDPTDZOVKFDU-XUHJSTDZSA-N # _pdbx_chem_comp_model_audit.model_id M_L4T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LA7_00001 # _pdbx_chem_comp_model.id M_LA7_00001 _pdbx_chem_comp_model.comp_id LA7 # _pdbx_chem_comp_model_reference.model_id M_LA7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIJBUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LA7_00001 experiment_temperature 293.0 M_LA7_00001 publication_doi 10.1016/j.jorganchem.2007.04.004 M_LA7_00001 r_factor 4.82 M_LA7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LA7_00001 O1 O 0 -2.601 1.564 2.672 1 M_LA7_00001 C4 C 0 -1.340 1.232 2.303 2 M_LA7_00001 C3 C 0 -0.557 0.293 2.949 3 M_LA7_00001 C2 C 0 0.711 0.045 2.486 4 M_LA7_00001 C5 C 0 -0.814 1.884 1.194 5 M_LA7_00001 C6 C 0 -1.627 2.896 0.448 6 M_LA7_00001 O O 0 -1.605 4.165 1.087 7 M_LA7_00001 N N 0 0.430 1.636 0.759 8 M_LA7_00001 C1 C 0 1.191 0.730 1.382 9 M_LA7_00001 C C 0 2.584 0.518 0.861 10 M_LA7_00001 H1 H 0 -2.884 1.034 3.404 11 M_LA7_00001 H3 H 0 -0.886 -0.165 3.689 12 M_LA7_00001 H2 H 0 1.248 -0.583 2.913 13 M_LA7_00001 H61C H 0 -2.543 2.586 0.384 14 M_LA7_00001 H62C H 0 -1.278 2.986 -0.452 15 M_LA7_00001 H H 0 -1.190 4.745 0.530 16 M_LA7_00001 HC1 H 0 3.136 1.262 1.111 17 M_LA7_00001 HC2 H 0 2.946 -0.289 1.236 18 M_LA7_00001 HC3 H 0 2.560 0.444 -0.096 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LA7_00001 O1 C4 SING 1 M_LA7_00001 C4 C3 SING 2 M_LA7_00001 C4 C5 DOUB 3 M_LA7_00001 C3 C2 DOUB 4 M_LA7_00001 C2 C1 SING 5 M_LA7_00001 C5 C6 SING 6 M_LA7_00001 C5 N SING 7 M_LA7_00001 C6 O SING 8 M_LA7_00001 N C1 DOUB 9 M_LA7_00001 C1 C SING 10 M_LA7_00001 O1 H1 SING 11 M_LA7_00001 C3 H3 SING 12 M_LA7_00001 C2 H2 SING 13 M_LA7_00001 C6 H61C SING 14 M_LA7_00001 C6 H62C SING 15 M_LA7_00001 O H SING 16 M_LA7_00001 C HC1 SING 17 M_LA7_00001 C HC2 SING 18 M_LA7_00001 C HC3 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LA7_00001 SMILES 'Cc1ccc(c(n1)CO)O' M_LA7_00001 SMILES_CANONICAL 'Cc1ccc(c(n1)CO)O' M_LA7_00001 InChI 'InChI=1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3' M_LA7_00001 InChIKey PAGTXDLKXRBHFL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LA7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LAC_00001 # _pdbx_chem_comp_model.id M_LAC_00001 _pdbx_chem_comp_model.comp_id LAC # _pdbx_chem_comp_model_reference.model_id M_LAC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VEJHOJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LAC_00001 experiment_temperature 100.0 M_LAC_00001 publication_doi 10.1039/c2sc20649h M_LAC_00001 r_factor 5.51 M_LAC_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LAC_00001 C1 C 0 -1.195 11.639 14.035 1 M_LAC_00001 C2 C 0 -1.892 10.355 13.681 2 M_LAC_00001 C3 C 0 -1.741 10.071 12.173 3 M_LAC_00001 O1 O 0 -0.218 11.500 14.835 4 M_LAC_00001 O2 O 0 -1.352 9.315 14.457 5 M_LAC_00001 OXT O 0 -1.599 12.729 13.536 6 M_LAC_00001 H2 H 0 -2.863 10.444 13.896 7 M_LAC_00001 H31 H 0 -2.188 9.230 11.952 8 M_LAC_00001 H32 H 0 -0.789 10.005 11.946 9 M_LAC_00001 H33 H 0 -2.148 10.804 11.661 10 M_LAC_00001 HO2 H 0 -1.450 9.495 15.271 11 M_LAC_00001 HXT H 0 -1.056 13.443 13.852 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LAC_00001 C1 C2 SING 1 M_LAC_00001 C1 O1 DOUB 2 M_LAC_00001 C1 OXT SING 3 M_LAC_00001 C2 C3 SING 4 M_LAC_00001 C2 O2 SING 5 M_LAC_00001 C2 H2 SING 6 M_LAC_00001 C3 H31 SING 7 M_LAC_00001 C3 H32 SING 8 M_LAC_00001 C3 H33 SING 9 M_LAC_00001 O2 HO2 SING 10 M_LAC_00001 OXT HXT SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LAC_00001 SMILES 'CC(C(=O)O)O' M_LAC_00001 SMILES_CANONICAL 'C[C@H](C(=O)O)O' M_LAC_00001 InChI 'InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1' M_LAC_00001 InChIKey JVTAAEKCZFNVCJ-UWTATZPHSA-N # _pdbx_chem_comp_model_audit.model_id M_LAC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LAR_00001 # _pdbx_chem_comp_model.id M_LAR_00001 _pdbx_chem_comp_model.comp_id LAR # _pdbx_chem_comp_model_reference.model_id M_LAR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZUKZEK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LAR_00001 experiment_temperature 295.0 M_LAR_00001 publication_doi '10.1016/0040-4039(95)02113-2' M_LAR_00001 r_factor 3.3 M_LAR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LAR_00001 S1 S 0 1.630 6.269 14.206 1 M_LAR_00001 N1 N 0 1.238 8.681 13.375 2 M_LAR_00001 O1 O 0 0.448 4.303 9.391 3 M_LAR_00001 O2 O 0 0.673 6.374 8.525 4 M_LAR_00001 O3 O 0 1.115 9.244 10.639 5 M_LAR_00001 O4 O 0 2.701 7.562 10.167 6 M_LAR_00001 O5 O 0 -0.057 8.057 15.143 7 M_LAR_00001 C1 C 0 0.934 5.053 8.558 8 M_LAR_00001 C2 C 0 1.821 4.542 7.484 9 M_LAR_00001 C3 C 0 2.632 5.177 6.653 10 M_LAR_00001 C4 C 0 2.820 6.702 6.580 11 M_LAR_00001 C5 C 0 2.050 7.233 5.395 12 M_LAR_00001 C6 C 0 2.031 8.745 5.292 13 M_LAR_00001 C7 C 0 2.429 9.620 6.216 14 M_LAR_00001 C8 C 0 2.193 11.071 6.075 15 M_LAR_00001 C9 C 0 2.231 11.954 7.037 16 M_LAR_00001 C10 C 0 2.540 11.713 8.507 17 M_LAR_00001 C11 C 0 1.259 11.757 9.326 18 M_LAR_00001 C12 C 0 0.210 10.702 8.974 19 M_LAR_00001 C13 C 0 0.591 9.273 9.293 20 M_LAR_00001 C14 C 0 -0.546 8.290 9.156 21 M_LAR_00001 C15 C 0 -0.175 6.905 9.586 22 M_LAR_00001 C16 C 0 0.566 6.911 10.945 23 M_LAR_00001 C17 C 0 1.636 7.979 11.005 24 M_LAR_00001 C18 C 0 2.228 8.210 12.410 25 M_LAR_00001 C19 C 0 2.845 6.927 13.013 26 M_LAR_00001 C20 C 0 0.802 7.821 14.314 27 M_LAR_00001 C21 C 0 3.471 4.420 5.696 28 M_LAR_00001 C22 C 0 3.509 12.765 9.023 29 M_LAR_00001 HN1 H 0 0.876 9.700 13.344 30 M_LAR_00001 HO4 H 0 3.328 8.260 10.230 31 M_LAR_00001 H21 H 0 1.790 3.432 7.388 32 M_LAR_00001 H41 H 0 2.457 7.151 7.510 33 M_LAR_00001 H42 H 0 3.888 6.921 6.476 34 M_LAR_00001 H51 H 0 1.028 6.904 5.481 35 M_LAR_00001 H52 H 0 2.509 6.845 4.496 36 M_LAR_00001 H61 H 0 1.680 9.137 4.345 37 M_LAR_00001 H71 H 0 2.929 9.279 7.105 38 M_LAR_00001 H81 H 0 1.961 11.455 5.087 39 M_LAR_00001 H91 H 0 2.014 12.974 6.754 40 M_LAR_00001 H101 H 0 3.013 10.738 8.598 41 M_LAR_00001 H111 H 0 0.805 12.739 9.179 42 M_LAR_00001 H112 H 0 1.528 11.630 10.369 43 M_LAR_00001 H121 H 0 0.009 10.768 7.909 44 M_LAR_00001 H122 H 0 -0.698 10.945 9.533 45 M_LAR_00001 H131 H 0 1.333 8.956 8.565 46 M_LAR_00001 H141 H 0 -0.857 8.231 8.118 47 M_LAR_00001 H142 H 0 -1.386 8.606 9.775 48 M_LAR_00001 H151 H 0 -1.067 6.310 9.745 49 M_LAR_00001 H161 H 0 1.032 5.941 11.089 50 M_LAR_00001 H162 H 0 -0.141 7.110 11.738 51 M_LAR_00001 H181 H 0 2.964 8.968 12.210 52 M_LAR_00001 H191 H 0 3.776 7.176 13.509 53 M_LAR_00001 H192 H 0 3.040 6.192 12.220 54 M_LAR_00001 H211 H 0 4.146 4.948 5.022 55 M_LAR_00001 H212 H 0 2.803 3.823 5.080 56 M_LAR_00001 H213 H 0 4.105 3.741 6.292 57 M_LAR_00001 H221 H 0 4.435 12.711 8.449 58 M_LAR_00001 H222 H 0 3.063 13.750 8.904 59 M_LAR_00001 H223 H 0 3.736 12.600 10.076 60 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LAR_00001 S1 C19 SING 1 M_LAR_00001 S1 C20 SING 2 M_LAR_00001 N1 C18 SING 3 M_LAR_00001 N1 C20 SING 4 M_LAR_00001 N1 HN1 SING 5 M_LAR_00001 O1 C1 DOUB 6 M_LAR_00001 O2 C1 SING 7 M_LAR_00001 O2 C15 SING 8 M_LAR_00001 O3 C13 SING 9 M_LAR_00001 O3 C17 SING 10 M_LAR_00001 O4 C17 SING 11 M_LAR_00001 O4 HO4 SING 12 M_LAR_00001 O5 C20 DOUB 13 M_LAR_00001 C1 C2 SING 14 M_LAR_00001 C2 C3 DOUB 15 M_LAR_00001 C2 H21 SING 16 M_LAR_00001 C3 C4 SING 17 M_LAR_00001 C3 C21 SING 18 M_LAR_00001 C4 C5 SING 19 M_LAR_00001 C4 H41 SING 20 M_LAR_00001 C4 H42 SING 21 M_LAR_00001 C5 C6 SING 22 M_LAR_00001 C5 H51 SING 23 M_LAR_00001 C5 H52 SING 24 M_LAR_00001 C6 C7 DOUB 25 M_LAR_00001 C6 H61 SING 26 M_LAR_00001 C7 C8 SING 27 M_LAR_00001 C7 H71 SING 28 M_LAR_00001 C8 C9 DOUB 29 M_LAR_00001 C8 H81 SING 30 M_LAR_00001 C9 C10 SING 31 M_LAR_00001 C9 H91 SING 32 M_LAR_00001 C10 C11 SING 33 M_LAR_00001 C10 C22 SING 34 M_LAR_00001 C10 H101 SING 35 M_LAR_00001 C11 C12 SING 36 M_LAR_00001 C11 H111 SING 37 M_LAR_00001 C11 H112 SING 38 M_LAR_00001 C12 C13 SING 39 M_LAR_00001 C12 H121 SING 40 M_LAR_00001 C12 H122 SING 41 M_LAR_00001 C13 C14 SING 42 M_LAR_00001 C13 H131 SING 43 M_LAR_00001 C14 C15 SING 44 M_LAR_00001 C14 H141 SING 45 M_LAR_00001 C14 H142 SING 46 M_LAR_00001 C15 C16 SING 47 M_LAR_00001 C15 H151 SING 48 M_LAR_00001 C16 C17 SING 49 M_LAR_00001 C16 H161 SING 50 M_LAR_00001 C16 H162 SING 51 M_LAR_00001 C17 C18 SING 52 M_LAR_00001 C18 C19 SING 53 M_LAR_00001 C18 H181 SING 54 M_LAR_00001 C19 H191 SING 55 M_LAR_00001 C19 H192 SING 56 M_LAR_00001 C21 H211 SING 57 M_LAR_00001 C21 H212 SING 58 M_LAR_00001 C21 H213 SING 59 M_LAR_00001 C22 H221 SING 60 M_LAR_00001 C22 H222 SING 61 M_LAR_00001 C22 H223 SING 62 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LAR_00001 SMILES 'CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C' M_LAR_00001 SMILES_CANONICAL ;C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C/C=C1)/C ; M_LAR_00001 InChI ;InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1 ; M_LAR_00001 InChIKey DDVBPZROPPMBLW-IZGXTMSKSA-N # _pdbx_chem_comp_model_audit.model_id M_LAR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LAT_00001 # _pdbx_chem_comp_model.id M_LAT_00001 _pdbx_chem_comp_model.comp_id LAT # _pdbx_chem_comp_model_reference.model_id M_LAT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAKKEO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LAT_00001 experiment_temperature 293.0 M_LAT_00001 publication_doi 10.1107/S0108768105017064 M_LAT_00001 r_factor 3.04 M_LAT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LAT_00001 C1 C 0 4.886 10.685 2.742 1 M_LAT_00001 C2 C 0 3.471 11.234 3.102 2 M_LAT_00001 C3 C 0 3.638 12.754 3.102 3 M_LAT_00001 C4 C 0 4.758 13.237 4.017 4 M_LAT_00001 C5 C 0 6.087 12.580 3.614 5 M_LAT_00001 C6 C 0 7.278 13.081 4.427 6 M_LAT_00001 O1 O 0 4.941 9.261 2.557 7 M_LAT_00001 O2 O 0 2.423 10.993 2.162 8 M_LAT_00001 O3 O 0 2.397 13.300 3.458 9 M_LAT_00001 O4 O 0 4.444 12.991 5.401 10 M_LAT_00001 O5 O 0 5.889 11.144 3.692 11 M_LAT_00001 O6 O 0 7.997 11.989 4.953 12 M_LAT_00001 "C1'" C 0 7.017 6.334 0.760 13 M_LAT_00001 "C2'" C 0 7.866 7.495 1.305 14 M_LAT_00001 "C3'" C 0 7.034 8.336 2.250 15 M_LAT_00001 "C4'" C 0 5.778 8.818 1.495 16 M_LAT_00001 "C5'" C 0 5.053 7.685 0.692 17 M_LAT_00001 "C6'" C 0 3.820 7.920 -0.180 18 M_LAT_00001 "O1'" O 0 7.811 5.551 -0.141 19 M_LAT_00001 "O2'" O 0 9.104 7.141 1.904 20 M_LAT_00001 "O3'" O 0 7.877 9.325 2.878 21 M_LAT_00001 "O5'" O 0 5.929 6.855 -0.034 22 M_LAT_00001 "O6'" O 0 3.223 6.671 -0.599 23 M_LAT_00001 H1 H 0 5.120 11.077 1.855 24 M_LAT_00001 H2 H 0 3.204 10.921 4.013 25 M_LAT_00001 H3 H 0 3.832 13.056 2.167 26 M_LAT_00001 H4 H 0 4.864 14.223 3.891 27 M_LAT_00001 H5 H 0 6.264 12.819 2.664 28 M_LAT_00001 H61 H 0 6.972 13.677 5.167 29 M_LAT_00001 H62 H 0 7.900 13.621 3.857 30 M_LAT_00001 HO2 H 0 1.985 10.157 2.450 31 M_LAT_00001 HO3 H 0 1.794 12.528 3.599 32 M_LAT_00001 HO4 H 0 3.881 13.753 5.649 33 M_LAT_00001 HO6 H 0 7.700 11.730 5.854 34 M_LAT_00001 "H1'" H 0 6.673 5.782 1.520 35 M_LAT_00001 "H2'" H 0 8.058 8.067 0.507 36 M_LAT_00001 "H3'" H 0 6.721 7.727 2.981 37 M_LAT_00001 "H4'" H 0 6.001 9.575 0.882 38 M_LAT_00001 "H5'" H 0 4.699 7.089 1.412 39 M_LAT_00001 "H6'1" H 0 3.134 8.441 0.326 40 M_LAT_00001 "H6'2" H 0 4.094 8.477 -0.964 41 M_LAT_00001 "HO1'" H 0 7.590 5.835 -1.057 42 M_LAT_00001 "HO2'" H 0 9.512 6.460 1.320 43 M_LAT_00001 "HO3'" H 0 7.384 9.865 3.531 44 M_LAT_00001 "HO6'" H 0 2.463 6.890 -1.164 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LAT_00001 C1 C2 SING 1 M_LAT_00001 C1 O1 SING 2 M_LAT_00001 C1 O5 SING 3 M_LAT_00001 C1 H1 SING 4 M_LAT_00001 C2 C3 SING 5 M_LAT_00001 C2 O2 SING 6 M_LAT_00001 C2 H2 SING 7 M_LAT_00001 C3 C4 SING 8 M_LAT_00001 C3 O3 SING 9 M_LAT_00001 C3 H3 SING 10 M_LAT_00001 C4 C5 SING 11 M_LAT_00001 C4 O4 SING 12 M_LAT_00001 C4 H4 SING 13 M_LAT_00001 C5 C6 SING 14 M_LAT_00001 C5 O5 SING 15 M_LAT_00001 C5 H5 SING 16 M_LAT_00001 C6 O6 SING 17 M_LAT_00001 C6 H61 SING 18 M_LAT_00001 C6 H62 SING 19 M_LAT_00001 O1 "C4'" SING 20 M_LAT_00001 O2 HO2 SING 21 M_LAT_00001 O3 HO3 SING 22 M_LAT_00001 O4 HO4 SING 23 M_LAT_00001 O6 HO6 SING 24 M_LAT_00001 "C1'" "C2'" SING 25 M_LAT_00001 "C1'" "O1'" SING 26 M_LAT_00001 "C1'" "O5'" SING 27 M_LAT_00001 "C1'" "H1'" SING 28 M_LAT_00001 "C2'" "C3'" SING 29 M_LAT_00001 "C2'" "O2'" SING 30 M_LAT_00001 "C2'" "H2'" SING 31 M_LAT_00001 "C3'" "C4'" SING 32 M_LAT_00001 "C3'" "O3'" SING 33 M_LAT_00001 "C3'" "H3'" SING 34 M_LAT_00001 "C4'" "C5'" SING 35 M_LAT_00001 "C4'" "H4'" SING 36 M_LAT_00001 "C5'" "C6'" SING 37 M_LAT_00001 "C5'" "O5'" SING 38 M_LAT_00001 "C5'" "H5'" SING 39 M_LAT_00001 "C6'" "O6'" SING 40 M_LAT_00001 "C6'" "H6'1" SING 41 M_LAT_00001 "C6'" "H6'2" SING 42 M_LAT_00001 "O1'" "HO1'" SING 43 M_LAT_00001 "O2'" "HO2'" SING 44 M_LAT_00001 "O3'" "HO3'" SING 45 M_LAT_00001 "O6'" "HO6'" SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LAT_00001 SMILES 'C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O' M_LAT_00001 SMILES_CANONICAL ;C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O ; M_LAT_00001 InChI ;InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 ; M_LAT_00001 InChIKey GUBGYTABKSRVRQ-DCSYEGIMSA-N # _pdbx_chem_comp_model_audit.model_id M_LAT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LB2_00001 # _pdbx_chem_comp_model.id M_LB2_00001 _pdbx_chem_comp_model.comp_id LB2 # _pdbx_chem_comp_model_reference.model_id M_LB2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAMBIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LB2_00001 experiment_temperature 295.0 M_LB2_00001 publication_doi '10.1016/S0008-6215(00)88082-9' M_LB2_00001 r_factor 5.7 M_LB2_00001 all_atoms_have_sites Y M_LB2_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LB2_00001 O1D O 0 2.887 -4.879 -8.625 1 M_LB2_00001 C1D C 0 3.618 -4.001 -7.925 2 M_LB2_00001 C2D C 0 2.940 -3.727 -6.577 3 M_LB2_00001 O2D O 0 1.649 -3.175 -6.751 4 M_LB2_00001 O5D O 0 4.942 -4.481 -7.694 5 M_LB2_00001 C5D C 0 5.782 -3.536 -7.024 6 M_LB2_00001 C6D C 0 7.167 -4.166 -6.957 7 M_LB2_00001 O6D O 0 7.746 -4.293 -8.263 8 M_LB2_00001 C4D C 0 5.236 -3.270 -5.619 9 M_LB2_00001 O4D O 0 6.075 -2.277 -5.034 10 M_LB2_00001 C3D C 0 3.773 -2.779 -5.734 11 M_LB2_00001 O3D O 0 3.125 -2.722 -4.460 12 M_LB2_00001 C1E C 0 3.414 -1.652 -3.625 13 M_LB2_00001 C2E C 0 2.202 -1.298 -2.773 14 M_LB2_00001 O2E O 0 1.184 -0.813 -3.656 15 M_LB2_00001 C3E C 0 2.548 -0.229 -1.788 16 M_LB2_00001 O3E O 0 1.449 0.067 -0.933 17 M_LB2_00001 C4E C 0 3.737 -0.657 -0.922 18 M_LB2_00001 O4E O 0 4.120 0.473 -0.146 19 M_LB2_00001 O5E O 0 4.484 -2.082 -2.756 20 M_LB2_00001 C5E C 0 4.907 -1.049 -1.855 21 M_LB2_00001 C6E C 0 6.068 -1.603 -1.079 22 M_LB2_00001 O6E O 0 7.186 -1.895 -1.950 23 M_LB2_00001 HO1D H 0 2.717 -4.425 -9.224 24 M_LB2_00001 H1D H 0 3.378 -3.020 -8.579 25 M_LB2_00001 H2D H 0 2.875 -4.559 -6.184 26 M_LB2_00001 HO2D H 0 1.041 -3.821 -6.798 27 M_LB2_00001 H5D H 0 5.753 -2.570 -7.506 28 M_LB2_00001 H6D H 0 7.131 -5.125 -6.497 29 M_LB2_00001 H6DA H 0 7.697 -3.548 -6.424 30 M_LB2_00001 HO6D H 0 8.084 -3.485 -8.412 31 M_LB2_00001 H4D H 0 5.220 -4.128 -5.008 32 M_LB2_00001 HO4D H 0 5.905 -2.244 -4.216 33 M_LB2_00001 H3D H 0 3.864 -1.735 -6.174 34 M_LB2_00001 H1E H 0 3.694 -0.786 -4.050 35 M_LB2_00001 H2E H 0 1.821 -2.152 -2.311 36 M_LB2_00001 HO2E H 0 0.624 -1.568 -3.758 37 M_LB2_00001 H3E H 0 2.818 0.618 -2.249 38 M_LB2_00001 HO3E H 0 0.739 0.518 -0.416 39 M_LB2_00001 H4E H 0 3.463 -1.539 -0.344 40 M_LB2_00001 HO4E H 0 4.219 0.355 0.573 41 M_LB2_00001 H5E H 0 5.314 -0.211 -2.342 42 M_LB2_00001 H6E H 0 5.849 -2.546 -0.604 43 M_LB2_00001 H6EA H 0 6.201 -0.959 -0.375 44 M_LB2_00001 HO6E H 0 7.363 -1.136 -2.103 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LB2_00001 C1D O1D SING 1 M_LB2_00001 O1D HO1D SING 2 M_LB2_00001 C2D C1D SING 3 M_LB2_00001 C1D O5D SING 4 M_LB2_00001 C1D H1D SING 5 M_LB2_00001 C3D C2D SING 6 M_LB2_00001 O2D C2D SING 7 M_LB2_00001 C2D H2D SING 8 M_LB2_00001 O2D HO2D SING 9 M_LB2_00001 C5D O5D SING 10 M_LB2_00001 C4D C5D SING 11 M_LB2_00001 C5D C6D SING 12 M_LB2_00001 C5D H5D SING 13 M_LB2_00001 C6D O6D SING 14 M_LB2_00001 C6D H6D SING 15 M_LB2_00001 C6D H6DA SING 16 M_LB2_00001 O6D HO6D SING 17 M_LB2_00001 O4D C4D SING 18 M_LB2_00001 C3D C4D SING 19 M_LB2_00001 C4D H4D SING 20 M_LB2_00001 O4D HO4D SING 21 M_LB2_00001 O3D C3D SING 22 M_LB2_00001 C3D H3D SING 23 M_LB2_00001 C1E O3D SING 24 M_LB2_00001 C2E C1E SING 25 M_LB2_00001 O5E C1E SING 26 M_LB2_00001 C1E H1E SING 27 M_LB2_00001 C3E C2E SING 28 M_LB2_00001 O2E C2E SING 29 M_LB2_00001 C2E H2E SING 30 M_LB2_00001 O2E HO2E SING 31 M_LB2_00001 O3E C3E SING 32 M_LB2_00001 C3E C4E SING 33 M_LB2_00001 C3E H3E SING 34 M_LB2_00001 O3E HO3E SING 35 M_LB2_00001 O4E C4E SING 36 M_LB2_00001 C4E C5E SING 37 M_LB2_00001 C4E H4E SING 38 M_LB2_00001 O4E HO4E SING 39 M_LB2_00001 C5E O5E SING 40 M_LB2_00001 C5E C6E SING 41 M_LB2_00001 C5E H5E SING 42 M_LB2_00001 C6E O6E SING 43 M_LB2_00001 C6E H6E SING 44 M_LB2_00001 C6E H6EA SING 45 M_LB2_00001 O6E HO6E SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LB2_00001 SMILES 'C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O' M_LB2_00001 SMILES_CANONICAL ;C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O ; M_LB2_00001 InChI ;InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12+/m1/s1 ; M_LB2_00001 InChIKey QIGJYVCQYDKYDW-CSOAUFAESA-N # _pdbx_chem_comp_model_audit.model_id M_LB2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LBT_00001 # _pdbx_chem_comp_model.id M_LBT_00001 _pdbx_chem_comp_model.comp_id LBT # _pdbx_chem_comp_model_reference.model_id M_LBT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAKKEO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LBT_00001 experiment_temperature 293.0 M_LBT_00001 publication_doi 10.1107/S0108768105017064 M_LBT_00001 r_factor 3.04 M_LBT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LBT_00001 C1 C 0 3.158 0.636 3.619 1 M_LBT_00001 C2 C 0 4.554 1.260 3.804 2 M_LBT_00001 C3 C 0 4.475 2.216 4.968 3 M_LBT_00001 C4 C 0 3.355 3.247 4.831 4 M_LBT_00001 C5 C 0 2.075 2.630 4.334 5 M_LBT_00001 C6 C 0 1.217 3.653 3.653 6 M_LBT_00001 O1 O 0 3.140 -0.145 2.435 7 M_LBT_00001 O2 O 0 5.535 0.326 4.169 8 M_LBT_00001 O3 O 0 5.711 2.832 5.138 9 M_LBT_00001 O4 O 0 3.714 4.277 3.964 10 M_LBT_00001 O5 O 0 2.329 1.725 3.268 11 M_LBT_00001 O6 O 0 0.191 2.850 3.059 12 M_LBT_00001 "C1'" C 0 0.596 -3.219 0.985 13 M_LBT_00001 "C2'" C 0 -0.090 -1.923 1.388 14 M_LBT_00001 "C3'" C 0 0.924 -0.751 1.451 15 M_LBT_00001 "C4'" C 0 2.155 -1.158 2.265 16 M_LBT_00001 "C5'" C 0 2.778 -2.307 1.510 17 M_LBT_00001 "C6'" C 0 4.079 -2.745 2.080 18 M_LBT_00001 "O1'" O 0 0.767 -3.005 -0.399 19 M_LBT_00001 "O2'" O 0 -1.011 -1.708 0.317 20 M_LBT_00001 "O3'" O 0 0.298 0.415 1.958 21 M_LBT_00001 "O5'" O 0 1.872 -3.417 1.622 22 M_LBT_00001 "O6'" O 0 4.784 -3.259 0.940 23 M_LBT_00001 H1 H 0 2.827 0.146 4.422 24 M_LBT_00001 H2 H 0 4.817 1.762 2.981 25 M_LBT_00001 H3 H 0 4.268 1.687 5.795 26 M_LBT_00001 H4 H 0 3.181 3.663 5.727 27 M_LBT_00001 H5 H 0 1.579 2.191 5.084 28 M_LBT_00001 H6C1 H 0 1.748 4.217 3.020 29 M_LBT_00001 H6C2 H 0 0.794 4.273 4.315 30 M_LBT_00001 HA H 0 5.839 0.479 5.089 31 M_LBT_00001 HB H 0 6.130 2.978 4.257 32 M_LBT_00001 HC H 0 4.547 4.646 4.320 33 M_LBT_00001 H6 H 0 0.547 1.987 2.757 34 M_LBT_00001 "H1'" H 0 0.008 -4.019 1.113 35 M_LBT_00001 "H2'" H 0 -0.575 -2.070 2.250 36 M_LBT_00001 "H3'" H 0 1.212 -0.511 0.521 37 M_LBT_00001 "H4'" H 0 1.873 -1.507 3.156 38 M_LBT_00001 "H5'" H 0 2.889 -2.042 0.550 39 M_LBT_00001 "H6'1" H 0 4.567 -1.973 2.474 40 M_LBT_00001 "H6'2" H 0 3.971 -3.410 2.810 41 M_LBT_00001 HD H 0 1.641 -3.404 -0.570 42 M_LBT_00001 HE H 0 -0.514 -1.537 -0.502 43 M_LBT_00001 HF H 0 -0.666 0.254 2.016 44 M_LBT_00001 "H6'" H 0 4.975 -2.518 0.321 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LBT_00001 C1 C2 SING 1 M_LBT_00001 C1 O1 SING 2 M_LBT_00001 C1 O5 SING 3 M_LBT_00001 C1 H1 SING 4 M_LBT_00001 C2 C3 SING 5 M_LBT_00001 C2 O2 SING 6 M_LBT_00001 C2 H2 SING 7 M_LBT_00001 C3 C4 SING 8 M_LBT_00001 C3 O3 SING 9 M_LBT_00001 C3 H3 SING 10 M_LBT_00001 C4 C5 SING 11 M_LBT_00001 C4 O4 SING 12 M_LBT_00001 C4 H4 SING 13 M_LBT_00001 C5 C6 SING 14 M_LBT_00001 C5 O5 SING 15 M_LBT_00001 C5 H5 SING 16 M_LBT_00001 C6 O6 SING 17 M_LBT_00001 C6 H6C1 SING 18 M_LBT_00001 C6 H6C2 SING 19 M_LBT_00001 O1 "C4'" SING 20 M_LBT_00001 O2 HA SING 21 M_LBT_00001 O3 HB SING 22 M_LBT_00001 O4 HC SING 23 M_LBT_00001 O6 H6 SING 24 M_LBT_00001 "C1'" "C2'" SING 25 M_LBT_00001 "C1'" "O1'" SING 26 M_LBT_00001 "C1'" "O5'" SING 27 M_LBT_00001 "C1'" "H1'" SING 28 M_LBT_00001 "C2'" "C3'" SING 29 M_LBT_00001 "C2'" "O2'" SING 30 M_LBT_00001 "C2'" "H2'" SING 31 M_LBT_00001 "C3'" "C4'" SING 32 M_LBT_00001 "C3'" "O3'" SING 33 M_LBT_00001 "C3'" "H3'" SING 34 M_LBT_00001 "C4'" "C5'" SING 35 M_LBT_00001 "C4'" "H4'" SING 36 M_LBT_00001 "C5'" "C6'" SING 37 M_LBT_00001 "C5'" "O5'" SING 38 M_LBT_00001 "C5'" "H5'" SING 39 M_LBT_00001 "C6'" "O6'" SING 40 M_LBT_00001 "C6'" "H6'1" SING 41 M_LBT_00001 "C6'" "H6'2" SING 42 M_LBT_00001 "O1'" HD SING 43 M_LBT_00001 "O2'" HE SING 44 M_LBT_00001 "O3'" HF SING 45 M_LBT_00001 "O6'" "H6'" SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LBT_00001 SMILES 'C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O' M_LBT_00001 SMILES_CANONICAL ;C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O ; M_LBT_00001 InChI ;InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 ; M_LBT_00001 InChIKey GUBGYTABKSRVRQ-XLOQQCSPSA-N # _pdbx_chem_comp_model_audit.model_id M_LBT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LCE_00001 # _pdbx_chem_comp_model.id M_LCE_00001 _pdbx_chem_comp_model.comp_id LCE # _pdbx_chem_comp_model_reference.model_id M_LCE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUVSIF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LCE_00001 experiment_temperature 296.0 M_LCE_00001 publication_doi 10.1021/ja9086374 M_LCE_00001 r_factor 4.08 M_LCE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LCE_00001 CAA C 0 2.490 5.381 6.190 1 M_LCE_00001 OAD O 0 5.714 7.963 6.530 2 M_LCE_00001 OAE O 0 6.863 6.585 5.201 3 M_LCE_00001 OAF O 0 8.227 4.191 8.952 4 M_LCE_00001 CLAG CL 0 6.309 1.475 9.305 5 M_LCE_00001 CLAH CL 0 7.789 1.473 6.811 6 M_LCE_00001 OAK O 0 3.907 5.566 6.172 7 M_LCE_00001 SAM S 0 4.372 3.822 8.188 8 M_LCE_00001 CAN C 0 6.242 6.801 6.221 9 M_LCE_00001 CAP C 0 4.487 5.487 7.450 10 M_LCE_00001 CAQ C 0 5.698 3.211 7.121 11 M_LCE_00001 CAR C 0 5.995 5.752 7.289 12 M_LCE_00001 CAS C 0 6.667 4.416 6.992 13 M_LCE_00001 CAT C 0 6.769 2.432 7.917 14 M_LCE_00001 CAU C 0 7.478 3.782 8.133 15 M_LCE_00001 HAA H 0 2.148 5.443 5.295 16 M_LCE_00001 HAAA H 0 2.086 6.060 6.734 17 M_LCE_00001 HAAB H 0 2.284 4.516 6.552 18 M_LCE_00001 HAP H 0 4.086 6.153 8.048 19 M_LCE_00001 HAQ H 0 5.411 2.803 6.277 20 M_LCE_00001 HAR H 0 6.343 6.091 8.141 21 M_LCE_00001 HAS H 0 7.153 4.419 6.142 22 M_LCE_00001 H8 H 0 5.850 8.470 5.878 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LCE_00001 CAA OAK SING 1 M_LCE_00001 CAA HAA SING 2 M_LCE_00001 CAA HAAA SING 3 M_LCE_00001 CAA HAAB SING 4 M_LCE_00001 OAD CAN SING 5 M_LCE_00001 OAE CAN DOUB 6 M_LCE_00001 OAF CAU DOUB 7 M_LCE_00001 CLAG CAT SING 8 M_LCE_00001 CLAH CAT SING 9 M_LCE_00001 OAK CAP SING 10 M_LCE_00001 SAM CAP SING 11 M_LCE_00001 SAM CAQ SING 12 M_LCE_00001 CAN CAR SING 13 M_LCE_00001 CAP CAR SING 14 M_LCE_00001 CAP HAP SING 15 M_LCE_00001 CAQ CAS SING 16 M_LCE_00001 CAQ CAT SING 17 M_LCE_00001 CAQ HAQ SING 18 M_LCE_00001 CAR CAS SING 19 M_LCE_00001 CAR HAR SING 20 M_LCE_00001 CAS CAU SING 21 M_LCE_00001 CAS HAS SING 22 M_LCE_00001 CAT CAU SING 23 M_LCE_00001 OAD H8 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LCE_00001 SMILES 'COC1C(C2C(S1)C(C2=O)(Cl)Cl)C(=O)O' M_LCE_00001 SMILES_CANONICAL 'CO[C@@H]1[C@@H]([C@@H]2[C@H](S1)C(C2=O)(Cl)Cl)C(=O)O' M_LCE_00001 InChI ;InChI=1S/C8H8Cl2O4S/c1-14-7-3(6(12)13)2-4(11)8(9,10)5(2)15-7/h2-3,5,7H,1H3,(H,12,13)/t2-,3-,5-,7-/m0/s1 ; M_LCE_00001 InChIKey PELFTKQNZKVHIO-NXTKUWPGSA-N # _pdbx_chem_comp_model_audit.model_id M_LCE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LCY_00001 # _pdbx_chem_comp_model.id M_LCY_00001 _pdbx_chem_comp_model.comp_id LCY # _pdbx_chem_comp_model_reference.model_id M_LCY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KOMYEQ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LCY_00001 experiment_temperature 173.0 M_LCY_00001 publication_doi None M_LCY_00001 r_factor 3.37 M_LCY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LCY_00001 C1 C 0 -0.084 -0.641 9.829 1 M_LCY_00001 C2 C 0 -1.082 -1.753 9.541 2 M_LCY_00001 C3 C 0 -2.028 -1.171 8.523 3 M_LCY_00001 O2 O 0 -3.061 -1.643 8.099 4 M_LCY_00001 N1 N 0 -1.517 0.049 8.115 5 M_LCY_00001 C4 C 0 -0.331 0.374 8.742 6 M_LCY_00001 O1 O 0 0.351 1.336 8.457 7 M_LCY_00001 C5 C 0 -2.078 0.814 7.012 8 M_LCY_00001 H1 H 0 -0.244 -0.247 10.723 9 M_LCY_00001 H1A H 0 0.844 -0.982 9.790 10 M_LCY_00001 H2 H 0 -0.623 -2.551 9.177 11 M_LCY_00001 H2A H 0 -1.568 -2.012 10.364 12 M_LCY_00001 H5 H 0 -1.720 0.476 6.165 13 M_LCY_00001 H5A H 0 -3.054 0.723 7.014 14 M_LCY_00001 H5B H 0 -1.838 1.759 7.115 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LCY_00001 C1 C2 SING 1 M_LCY_00001 C1 C4 SING 2 M_LCY_00001 C2 C3 SING 3 M_LCY_00001 C3 O2 DOUB 4 M_LCY_00001 C3 N1 SING 5 M_LCY_00001 N1 C4 SING 6 M_LCY_00001 N1 C5 SING 7 M_LCY_00001 C4 O1 DOUB 8 M_LCY_00001 C1 H1 SING 9 M_LCY_00001 C1 H1A SING 10 M_LCY_00001 C2 H2 SING 11 M_LCY_00001 C2 H2A SING 12 M_LCY_00001 C5 H5 SING 13 M_LCY_00001 C5 H5A SING 14 M_LCY_00001 C5 H5B SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LCY_00001 SMILES 'CN1C(=O)CCC1=O' M_LCY_00001 SMILES_CANONICAL 'CN1C(=O)CCC1=O' M_LCY_00001 InChI 'InChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3' M_LCY_00001 InChIKey KYEACNNYFNZCST-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LCY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LDR_00001 # _pdbx_chem_comp_model.id M_LDR_00001 _pdbx_chem_comp_model.comp_id LDR # _pdbx_chem_comp_model_reference.model_id M_LDR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PHENDO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LDR_00001 experiment_temperature 295.0 M_LDR_00001 publication_doi 10.1107/S0567740870004594 M_LDR_00001 r_factor 10.15 M_LDR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LDR_00001 OAA O 0 -3.042 6.522 1.119 1 M_LDR_00001 CAB C 0 -7.492 8.080 4.785 2 M_LDR_00001 CAC C 0 -5.380 3.213 -0.023 3 M_LDR_00001 CAD C 0 -8.342 7.014 4.443 4 M_LDR_00001 CAE C 0 -6.645 3.057 0.601 5 M_LDR_00001 CAF C 0 -6.212 8.114 4.147 6 M_LDR_00001 CAG C 0 -4.598 4.318 0.354 7 M_LDR_00001 CAH C 0 -8.024 6.064 3.528 8 M_LDR_00001 CAI C 0 -7.067 3.946 1.545 9 M_LDR_00001 NAJ N 0 -4.599 7.215 2.585 10 M_LDR_00001 CAK C 0 -4.149 6.366 1.622 11 M_LDR_00001 CAL C 0 -5.876 7.144 3.204 12 M_LDR_00001 CAM C 0 -5.010 5.223 1.300 13 M_LDR_00001 CAN C 0 -6.749 6.082 2.899 14 M_LDR_00001 CAO C 0 -6.292 5.088 1.917 15 M_LDR_00001 HAB H 0 -7.626 8.556 5.874 16 M_LDR_00001 HAC H 0 -4.856 2.769 -1.030 17 M_LDR_00001 HAD H 0 -9.163 6.857 5.092 18 M_LDR_00001 HAE H 0 -7.246 2.409 0.058 19 M_LDR_00001 HAF H 0 -6.006 8.780 4.768 20 M_LDR_00001 HAG H 0 -3.765 4.428 -0.232 21 M_LDR_00001 HAH H 0 -8.733 5.387 3.332 22 M_LDR_00001 HAI H 0 -7.958 4.004 1.699 23 M_LDR_00001 HNAJ H 0 -4.043 7.765 2.572 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LDR_00001 CAK OAA DOUB 1 M_LDR_00001 CAD CAB DOUB 2 M_LDR_00001 CAB CAF SING 3 M_LDR_00001 CAB HAB SING 4 M_LDR_00001 CAE CAC DOUB 5 M_LDR_00001 CAC CAG SING 6 M_LDR_00001 CAC HAC SING 7 M_LDR_00001 CAD CAH SING 8 M_LDR_00001 CAD HAD SING 9 M_LDR_00001 CAI CAE SING 10 M_LDR_00001 CAE HAE SING 11 M_LDR_00001 CAF CAL DOUB 12 M_LDR_00001 CAF HAF SING 13 M_LDR_00001 CAM CAG DOUB 14 M_LDR_00001 CAG HAG SING 15 M_LDR_00001 CAH CAN DOUB 16 M_LDR_00001 CAH HAH SING 17 M_LDR_00001 CAI CAO DOUB 18 M_LDR_00001 CAI HAI SING 19 M_LDR_00001 CAL NAJ SING 20 M_LDR_00001 NAJ CAK SING 21 M_LDR_00001 NAJ HNAJ SING 22 M_LDR_00001 CAM CAK SING 23 M_LDR_00001 CAN CAL SING 24 M_LDR_00001 CAO CAM SING 25 M_LDR_00001 CAN CAO SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LDR_00001 SMILES 'c1ccc2c(c1)c3ccccc3[nH]c2=O' M_LDR_00001 SMILES_CANONICAL 'c1ccc2c(c1)c3ccccc3[nH]c2=O' M_LDR_00001 InChI 'InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)' M_LDR_00001 InChIKey RZFVLEJOHSLEFR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LDR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LEA_00001 # _pdbx_chem_comp_model.id M_LEA_00001 _pdbx_chem_comp_model.comp_id LEA # _pdbx_chem_comp_model_reference.model_id M_LEA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PIDJUJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LEA_00001 experiment_temperature 295.0 M_LEA_00001 publication_doi 10.1002/cjoc.201300217 M_LEA_00001 r_factor 4.55 M_LEA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LEA_00001 C2 C 0 5.674 -1.838 1.596 1 M_LEA_00001 O2 O 0 4.652 -1.022 1.489 2 M_LEA_00001 C3 C 0 6.448 -1.976 0.329 3 M_LEA_00001 C4 C 0 7.482 -3.030 0.315 4 M_LEA_00001 C5 C 0 8.283 -3.163 -0.922 5 M_LEA_00001 C6 C 0 9.330 -4.196 -0.939 6 M_LEA_00001 O1 O 0 5.977 -2.393 2.628 7 M_LEA_00001 HO2 H 0 4.269 -0.969 2.212 8 M_LEA_00001 H31 H 0 5.824 -2.152 -0.392 9 M_LEA_00001 H32 H 0 6.877 -1.126 0.141 10 M_LEA_00001 H41 H 0 8.091 -2.866 1.052 11 M_LEA_00001 H42 H 0 7.047 -3.881 0.486 12 M_LEA_00001 H51 H 0 7.674 -3.342 -1.656 13 M_LEA_00001 H52 H 0 8.704 -2.307 -1.100 14 M_LEA_00001 H61 H 0 8.925 -5.060 -1.050 15 M_LEA_00001 H62 H 0 9.932 -4.029 -1.668 16 M_LEA_00001 H63 H 0 9.816 -4.173 -0.112 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LEA_00001 C2 O2 SING 1 M_LEA_00001 C2 C3 SING 2 M_LEA_00001 C2 O1 DOUB 3 M_LEA_00001 O2 HO2 SING 4 M_LEA_00001 C3 C4 SING 5 M_LEA_00001 C3 H31 SING 6 M_LEA_00001 C3 H32 SING 7 M_LEA_00001 C4 C5 SING 8 M_LEA_00001 C4 H41 SING 9 M_LEA_00001 C4 H42 SING 10 M_LEA_00001 C5 C6 SING 11 M_LEA_00001 C5 H51 SING 12 M_LEA_00001 C5 H52 SING 13 M_LEA_00001 C6 H61 SING 14 M_LEA_00001 C6 H62 SING 15 M_LEA_00001 C6 H63 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LEA_00001 SMILES 'CCCCC(=O)O' M_LEA_00001 SMILES_CANONICAL 'CCCCC(=O)O' M_LEA_00001 InChI 'InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)' M_LEA_00001 InChIKey NQPDZGIKBAWPEJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LEA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LEF_00001 # _pdbx_chem_comp_model.id M_LEF_00001 _pdbx_chem_comp_model.comp_id LEF # _pdbx_chem_comp_model_reference.model_id M_LEF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ATIVOO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LEF_00001 experiment_temperature 173.0 M_LEF_00001 publication_doi 10.1039/b314933a M_LEF_00001 r_factor 6.69 M_LEF_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LEF_00001 CD1 C 0 2.464 0.453 4.569 1 M_LEF_00001 CD2 C 0 0.943 1.866 5.970 2 M_LEF_00001 CG C 0 1.209 1.216 4.558 3 M_LEF_00001 CB C 0 1.237 2.297 3.513 4 M_LEF_00001 N N 0 1.358 3.074 1.207 5 M_LEF_00001 CA C 0 1.184 1.854 2.052 6 M_LEF_00001 C C 0 -0.146 1.180 1.698 7 M_LEF_00001 O O 0 -0.264 -0.036 1.866 8 M_LEF_00001 F1 F 0 2.404 -0.535 5.557 9 M_LEF_00001 OXT O 0 -1.080 1.935 1.320 10 M_LEF_00001 HD12 H 0 3.224 1.061 4.749 11 M_LEF_00001 HD13 H 0 2.607 0.033 3.683 12 M_LEF_00001 HD21 H 0 0.100 2.363 5.947 13 M_LEF_00001 HD22 H 0 1.677 2.476 6.191 14 M_LEF_00001 HD23 H 0 0.889 1.160 6.648 15 M_LEF_00001 HG H 0 0.458 0.590 4.349 16 M_LEF_00001 HB3 H 0 2.063 2.828 3.644 17 M_LEF_00001 HB2 H 0 0.470 2.901 3.677 18 M_LEF_00001 H H 0 2.040 3.303 1.352 19 M_LEF_00001 H2 H 0 1.323 2.895 0.233 20 M_LEF_00001 HA H 0 1.934 1.217 1.871 21 M_LEF_00001 HXT H 0 -1.870 1.423 1.189 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LEF_00001 CD1 CG SING 1 M_LEF_00001 CD1 F1 SING 2 M_LEF_00001 CD1 HD12 SING 3 M_LEF_00001 CD1 HD13 SING 4 M_LEF_00001 CD2 CG SING 5 M_LEF_00001 CD2 HD21 SING 6 M_LEF_00001 CD2 HD22 SING 7 M_LEF_00001 CD2 HD23 SING 8 M_LEF_00001 CG CB SING 9 M_LEF_00001 CG HG SING 10 M_LEF_00001 CB CA SING 11 M_LEF_00001 CB HB3 SING 12 M_LEF_00001 CB HB2 SING 13 M_LEF_00001 N CA SING 14 M_LEF_00001 N H SING 15 M_LEF_00001 N H2 SING 16 M_LEF_00001 CA C SING 17 M_LEF_00001 CA HA SING 18 M_LEF_00001 C O DOUB 19 M_LEF_00001 C OXT SING 20 M_LEF_00001 OXT HXT SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LEF_00001 SMILES 'CC(CC(C(=O)O)N)CF' M_LEF_00001 SMILES_CANONICAL 'C[C@@H](C[C@@H](C(=O)O)N)CF' M_LEF_00001 InChI ;InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1 ; M_LEF_00001 InChIKey FHOARJRQRXAPOF-WHFBIAKZSA-N # _pdbx_chem_comp_model_audit.model_id M_LEF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LF7_00001 # _pdbx_chem_comp_model.id M_LF7_00001 _pdbx_chem_comp_model.comp_id LF7 # _pdbx_chem_comp_model_reference.model_id M_LF7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BEBVEK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LF7_00001 experiment_temperature 293.0 M_LF7_00001 publication_doi 10.1021/jm030091l M_LF7_00001 r_factor 5.5 M_LF7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LF7_00001 O20 O 0 0.886 2.985 3.772 1 M_LF7_00001 C14 C 0 1.978 3.404 4.161 2 M_LF7_00001 N15 N 0 2.439 4.629 3.811 3 M_LF7_00001 C19 C 0 3.663 5.273 4.334 4 M_LF7_00001 C18 C 0 3.557 6.702 3.805 5 M_LF7_00001 C17 C 0 2.060 6.925 3.671 6 M_LF7_00001 C16 C 0 1.582 5.585 3.122 7 M_LF7_00001 C20 C 0 1.775 5.506 1.658 8 M_LF7_00001 N2 N 0 1.945 5.499 0.524 9 M_LF7_00001 C13 C 0 2.867 2.587 5.073 10 M_LF7_00001 N12 N 0 2.397 1.215 5.118 11 M_LF7_00001 C7 C 0 2.723 0.416 6.323 12 M_LF7_00001 C8 C 0 4.250 0.346 6.490 13 M_LF7_00001 C1 C 0 4.604 -0.579 7.659 14 M_LF7_00001 C2 C 0 4.059 -1.974 7.401 15 M_LF7_00001 C10 C 0 2.540 -1.919 7.243 16 M_LF7_00001 C9 C 0 2.187 -0.989 6.081 17 M_LF7_00001 C5 C 0 1.916 -1.356 8.528 18 M_LF7_00001 C21 C 0 3.983 -0.031 8.950 19 M_LF7_00001 C3 C 0 2.468 0.037 8.801 20 M_LF7_00001 O4 O 0 1.872 0.581 9.991 21 M_LF7_00001 C6 C 0 2.112 0.962 7.635 22 M_LF7_00001 H1 H 0 4.460 4.833 3.998 23 M_LF7_00001 H2 H 0 3.678 5.260 5.304 24 M_LF7_00001 H3 H 0 3.949 7.334 4.428 25 M_LF7_00001 H4 H 0 4.000 6.788 2.947 26 M_LF7_00001 H5 H 0 1.654 7.119 4.530 27 M_LF7_00001 H6 H 0 1.865 7.648 3.054 28 M_LF7_00001 H7 H 0 0.642 5.433 3.354 29 M_LF7_00001 H10 H 0 2.854 2.966 5.966 30 M_LF7_00001 H11 H 0 3.780 2.610 4.747 31 M_LF7_00001 H12 H 0 1.449 1.224 5.076 32 M_LF7_00001 H14 H 0 4.602 1.234 6.658 33 M_LF7_00001 H15 H 0 4.654 0.010 5.675 34 M_LF7_00001 H16 H 0 5.579 -0.622 7.759 35 M_LF7_00001 H17 H 0 4.458 -2.337 6.595 36 M_LF7_00001 H18 H 0 4.289 -2.558 8.141 37 M_LF7_00001 H19 H 0 2.190 -2.817 7.068 38 M_LF7_00001 H20 H 0 2.563 -1.341 5.260 39 M_LF7_00001 H21 H 0 1.223 -0.953 5.977 40 M_LF7_00001 H22 H 0 2.122 -1.941 9.274 41 M_LF7_00001 H23 H 0 0.952 -1.313 8.432 42 M_LF7_00001 H24 H 0 4.214 -0.608 9.695 43 M_LF7_00001 H25 H 0 4.334 0.855 9.133 44 M_LF7_00001 H26 H 0 2.112 0.032 10.675 45 M_LF7_00001 H27 H 0 1.148 1.021 7.547 46 M_LF7_00001 H28 H 0 2.454 1.853 7.808 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LF7_00001 O4 C3 SING 1 M_LF7_00001 C6 C3 SING 2 M_LF7_00001 C6 C7 SING 3 M_LF7_00001 C3 C5 SING 4 M_LF7_00001 C3 C21 SING 5 M_LF7_00001 C5 C10 SING 6 M_LF7_00001 N12 C7 SING 7 M_LF7_00001 N12 C13 SING 8 M_LF7_00001 C7 C9 SING 9 M_LF7_00001 C7 C8 SING 10 M_LF7_00001 C21 C1 SING 11 M_LF7_00001 C9 C10 SING 12 M_LF7_00001 C10 C2 SING 13 M_LF7_00001 C13 C14 SING 14 M_LF7_00001 O20 C14 DOUB 15 M_LF7_00001 C8 C1 SING 16 M_LF7_00001 C1 C2 SING 17 M_LF7_00001 C14 N15 SING 18 M_LF7_00001 N15 C16 SING 19 M_LF7_00001 N15 C19 SING 20 M_LF7_00001 C16 C20 SING 21 M_LF7_00001 C16 C17 SING 22 M_LF7_00001 C19 C18 SING 23 M_LF7_00001 C20 N2 TRIP 24 M_LF7_00001 C17 C18 SING 25 M_LF7_00001 C19 H1 SING 26 M_LF7_00001 C19 H2 SING 27 M_LF7_00001 C18 H3 SING 28 M_LF7_00001 C18 H4 SING 29 M_LF7_00001 C17 H5 SING 30 M_LF7_00001 C17 H6 SING 31 M_LF7_00001 C16 H7 SING 32 M_LF7_00001 C13 H10 SING 33 M_LF7_00001 C13 H11 SING 34 M_LF7_00001 N12 H12 SING 35 M_LF7_00001 C8 H14 SING 36 M_LF7_00001 C8 H15 SING 37 M_LF7_00001 C1 H16 SING 38 M_LF7_00001 C2 H17 SING 39 M_LF7_00001 C2 H18 SING 40 M_LF7_00001 C10 H19 SING 41 M_LF7_00001 C9 H20 SING 42 M_LF7_00001 C9 H21 SING 43 M_LF7_00001 C5 H22 SING 44 M_LF7_00001 C5 H23 SING 45 M_LF7_00001 C21 H24 SING 46 M_LF7_00001 C21 H25 SING 47 M_LF7_00001 O4 H26 SING 48 M_LF7_00001 C6 H27 SING 49 M_LF7_00001 C6 H28 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LF7_00001 SMILES 'C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N' M_LF7_00001 SMILES_CANONICAL 'C1C[C@H](N(C1)C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O)C#N' M_LF7_00001 InChI ;InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16+,17-/m0/s1 ; M_LF7_00001 InChIKey SYOKIDBDQMKNDQ-NHMCJKAESA-N # _pdbx_chem_comp_model_audit.model_id M_LF7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LFA_00001 # _pdbx_chem_comp_model.id M_LFA_00001 _pdbx_chem_comp_model.comp_id LFA # _pdbx_chem_comp_model_reference.model_id M_LFA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QQQCIM01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LFA_00001 experiment_temperature 295.0 M_LFA_00001 publication_doi 10.1107/S0108768191011059 M_LFA_00001 r_factor 7.4 M_LFA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LFA_00001 C1 C 0 -3.726 1.666 -11.342 1 M_LFA_00001 C2 C 0 -3.394 0.711 -10.233 2 M_LFA_00001 C3 C 0 -2.931 1.403 -8.954 3 M_LFA_00001 C4 C 0 -2.597 0.438 -7.832 4 M_LFA_00001 C5 C 0 -2.131 1.139 -6.553 5 M_LFA_00001 C6 C 0 -1.810 0.179 -5.434 6 M_LFA_00001 C7 C 0 -1.350 0.871 -4.152 7 M_LFA_00001 C8 C 0 -1.028 -0.080 -3.038 8 M_LFA_00001 C9 C 0 -0.564 0.612 -1.759 9 M_LFA_00001 C10 C 0 -0.233 -0.344 -0.640 10 M_LFA_00001 C11 C 0 0.233 0.344 0.640 11 M_LFA_00001 C12 C 0 0.564 -0.612 1.759 12 M_LFA_00001 C13 C 0 1.028 0.080 3.038 13 M_LFA_00001 C14 C 0 1.350 -0.871 4.152 14 M_LFA_00001 C15 C 0 1.810 -0.179 5.434 15 M_LFA_00001 C16 C 0 2.131 -1.139 6.553 16 M_LFA_00001 C17 C 0 2.597 -0.438 7.832 17 M_LFA_00001 C18 C 0 2.931 -1.403 8.954 18 M_LFA_00001 C19 C 0 3.394 -0.711 10.233 19 M_LFA_00001 C20 C 0 3.726 -1.666 11.342 20 M_LFA_00001 H11 H 0 -4.513 2.284 -11.023 21 M_LFA_00001 H12 H 0 -2.891 2.247 -11.604 22 M_LFA_00001 H13 H 0 -4.073 1.191 -12.213 23 M_LFA_00001 H21 H 0 -2.630 0.070 -10.561 24 M_LFA_00001 H22 H 0 -4.251 0.140 -10.013 25 M_LFA_00001 H31 H 0 -2.073 1.974 -9.172 26 M_LFA_00001 H32 H 0 -3.698 2.043 -8.624 27 M_LFA_00001 H41 H 0 -3.454 -0.133 -7.612 28 M_LFA_00001 H42 H 0 -1.829 -0.203 -8.160 29 M_LFA_00001 H51 H 0 -1.272 1.701 -6.772 30 M_LFA_00001 H52 H 0 -2.896 1.784 -6.231 31 M_LFA_00001 H61 H 0 -2.674 -0.383 -5.218 32 M_LFA_00001 H62 H 0 -1.051 -0.467 -5.759 33 M_LFA_00001 H71 H 0 -0.487 1.432 -4.371 34 M_LFA_00001 H72 H 0 -2.115 1.516 -3.830 35 M_LFA_00001 H81 H 0 -1.888 -0.637 -2.817 36 M_LFA_00001 H82 H 0 -0.268 -0.725 -3.363 37 M_LFA_00001 H91 H 0 0.297 1.174 -1.982 38 M_LFA_00001 H92 H 0 -1.324 1.257 -1.434 39 M_LFA_00001 H101 H 0 -1.086 -0.928 -0.431 40 M_LFA_00001 H102 H 0 0.538 -0.980 -0.965 41 M_LFA_00001 H111 H 0 -0.538 0.980 0.965 42 M_LFA_00001 H112 H 0 1.086 0.928 0.431 43 M_LFA_00001 H121 H 0 1.324 -1.257 1.434 44 M_LFA_00001 H122 H 0 -0.297 -1.174 1.982 45 M_LFA_00001 H131 H 0 0.268 0.725 3.363 46 M_LFA_00001 H132 H 0 1.888 0.637 2.817 47 M_LFA_00001 H141 H 0 2.115 -1.516 3.830 48 M_LFA_00001 H142 H 0 0.487 -1.432 4.371 49 M_LFA_00001 H151 H 0 1.051 0.467 5.759 50 M_LFA_00001 H152 H 0 2.674 0.383 5.218 51 M_LFA_00001 H161 H 0 2.896 -1.784 6.231 52 M_LFA_00001 H162 H 0 1.272 -1.701 6.772 53 M_LFA_00001 H171 H 0 1.829 0.203 8.160 54 M_LFA_00001 H172 H 0 3.454 0.133 7.612 55 M_LFA_00001 H181 H 0 3.698 -2.043 8.624 56 M_LFA_00001 H182 H 0 2.073 -1.974 9.172 57 M_LFA_00001 H191 H 0 2.630 -0.070 10.561 58 M_LFA_00001 H192 H 0 4.251 -0.140 10.013 59 M_LFA_00001 H201 H 0 4.513 -2.284 11.023 60 M_LFA_00001 H202 H 0 2.891 -2.247 11.604 61 M_LFA_00001 H203 H 0 4.073 -1.191 12.213 62 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LFA_00001 C1 C2 SING 1 M_LFA_00001 C1 H11 SING 2 M_LFA_00001 C1 H12 SING 3 M_LFA_00001 C1 H13 SING 4 M_LFA_00001 C2 C3 SING 5 M_LFA_00001 C2 H21 SING 6 M_LFA_00001 C2 H22 SING 7 M_LFA_00001 C3 C4 SING 8 M_LFA_00001 C3 H31 SING 9 M_LFA_00001 C3 H32 SING 10 M_LFA_00001 C4 C5 SING 11 M_LFA_00001 C4 H41 SING 12 M_LFA_00001 C4 H42 SING 13 M_LFA_00001 C5 C6 SING 14 M_LFA_00001 C5 H51 SING 15 M_LFA_00001 C5 H52 SING 16 M_LFA_00001 C6 C7 SING 17 M_LFA_00001 C6 H61 SING 18 M_LFA_00001 C6 H62 SING 19 M_LFA_00001 C7 C8 SING 20 M_LFA_00001 C7 H71 SING 21 M_LFA_00001 C7 H72 SING 22 M_LFA_00001 C8 C9 SING 23 M_LFA_00001 C8 H81 SING 24 M_LFA_00001 C8 H82 SING 25 M_LFA_00001 C9 C10 SING 26 M_LFA_00001 C9 H91 SING 27 M_LFA_00001 C9 H92 SING 28 M_LFA_00001 C10 C11 SING 29 M_LFA_00001 C10 H101 SING 30 M_LFA_00001 C10 H102 SING 31 M_LFA_00001 C11 C12 SING 32 M_LFA_00001 C11 H111 SING 33 M_LFA_00001 C11 H112 SING 34 M_LFA_00001 C12 C13 SING 35 M_LFA_00001 C12 H121 SING 36 M_LFA_00001 C12 H122 SING 37 M_LFA_00001 C13 C14 SING 38 M_LFA_00001 C13 H131 SING 39 M_LFA_00001 C13 H132 SING 40 M_LFA_00001 C14 C15 SING 41 M_LFA_00001 C14 H141 SING 42 M_LFA_00001 C14 H142 SING 43 M_LFA_00001 C15 C16 SING 44 M_LFA_00001 C15 H151 SING 45 M_LFA_00001 C15 H152 SING 46 M_LFA_00001 C16 C17 SING 47 M_LFA_00001 C16 H161 SING 48 M_LFA_00001 C16 H162 SING 49 M_LFA_00001 C17 C18 SING 50 M_LFA_00001 C17 H171 SING 51 M_LFA_00001 C17 H172 SING 52 M_LFA_00001 C18 C19 SING 53 M_LFA_00001 C18 H181 SING 54 M_LFA_00001 C18 H182 SING 55 M_LFA_00001 C19 C20 SING 56 M_LFA_00001 C19 H191 SING 57 M_LFA_00001 C19 H192 SING 58 M_LFA_00001 C20 H201 SING 59 M_LFA_00001 C20 H202 SING 60 M_LFA_00001 C20 H203 SING 61 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LFA_00001 SMILES CCCCCCCCCCCCCCCCCCCC M_LFA_00001 SMILES_CANONICAL CCCCCCCCCCCCCCCCCCCC M_LFA_00001 InChI ;InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 ; M_LFA_00001 InChIKey CBFCDTFDPHXCNY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LFA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LFX_00001 # _pdbx_chem_comp_model.id M_LFX_00001 _pdbx_chem_comp_model.comp_id LFX # _pdbx_chem_comp_model_reference.model_id M_LFX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CUYCEF01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LFX_00001 experiment_temperature 100.0 M_LFX_00001 publication_doi 10.1039/c1ce05966a M_LFX_00001 r_factor 3.44 M_LFX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LFX_00001 C C 0 11.734 5.458 5.564 1 M_LFX_00001 F F 0 13.830 4.715 12.571 2 M_LFX_00001 N N 0 18.710 4.133 13.524 3 M_LFX_00001 O O 0 12.012 5.398 4.380 4 M_LFX_00001 C01 C 0 17.391 3.136 11.729 5 M_LFX_00001 N01 N 0 16.381 4.184 11.898 6 M_LFX_00001 O01 O 0 16.972 4.111 9.101 7 M_LFX_00001 C02 C 0 16.969 5.440 12.375 8 M_LFX_00001 N02 N 0 14.982 4.673 7.204 9 M_LFX_00001 O02 O 0 11.147 5.476 8.396 10 M_LFX_00001 C03 C 0 16.401 4.581 6.793 11 M_LFX_00001 O03 O 0 10.518 5.777 5.981 12 M_LFX_00001 C04 C 0 15.425 4.378 10.877 13 M_LFX_00001 C05 C 0 14.672 4.624 8.561 14 M_LFX_00001 C06 C 0 15.694 4.348 9.503 15 M_LFX_00001 C07 C 0 18.071 2.907 13.067 16 M_LFX_00001 C08 C 0 17.718 5.190 13.676 17 M_LFX_00001 C09 C 0 17.074 3.622 7.753 18 M_LFX_00001 C10 C 0 13.368 4.903 8.995 19 M_LFX_00001 C11 C 0 14.098 4.677 11.255 20 M_LFX_00001 C12 C 0 14.037 4.944 6.300 21 M_LFX_00001 C13 C 0 13.079 4.925 10.371 22 M_LFX_00001 C14 C 0 17.037 5.968 6.789 23 M_LFX_00001 C15 C 0 12.325 5.202 8.023 24 M_LFX_00001 C16 C 0 19.435 3.917 14.767 25 M_LFX_00001 C17 C 0 12.717 5.183 6.647 26 M_LFX_00001 HO03 H 0 10.568 5.748 6.940 27 M_LFX_00001 H01 H 0 16.896 2.208 11.409 28 M_LFX_00001 H01A H 0 18.180 3.384 11.006 29 M_LFX_00001 H02 H 0 17.664 5.855 11.631 30 M_LFX_00001 H02A H 0 16.173 6.178 12.550 31 M_LFX_00001 H03 H 0 16.400 4.135 5.801 32 M_LFX_00001 H07 H 0 18.835 2.122 12.974 33 M_LFX_00001 H07A H 0 17.310 2.539 13.770 34 M_LFX_00001 H08 H 0 16.987 4.927 14.454 35 M_LFX_00001 H08A H 0 18.214 6.130 13.957 36 M_LFX_00001 H09 H 0 16.615 2.631 7.652 37 M_LFX_00001 H09A H 0 18.150 3.562 7.552 38 M_LFX_00001 H12 H 0 14.388 4.989 5.278 39 M_LFX_00001 H13 H 0 12.084 5.130 10.745 40 M_LFX_00001 H14 H 0 16.993 6.410 7.786 41 M_LFX_00001 H14A H 0 18.073 5.884 6.458 42 M_LFX_00001 H14B H 0 16.510 6.624 6.095 43 M_LFX_00001 H16 H 0 20.193 3.132 14.648 44 M_LFX_00001 H16A H 0 18.782 3.563 15.576 45 M_LFX_00001 H16B H 0 19.946 4.841 15.066 46 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LFX_00001 C17 C SING 1 M_LFX_00001 C O03 SING 2 M_LFX_00001 C O DOUB 3 M_LFX_00001 F C11 SING 4 M_LFX_00001 C16 N SING 5 M_LFX_00001 C08 N SING 6 M_LFX_00001 N C07 SING 7 M_LFX_00001 H01 C01 SING 8 M_LFX_00001 C07 C01 SING 9 M_LFX_00001 C01 H01A SING 10 M_LFX_00001 C01 N01 SING 11 M_LFX_00001 C02 N01 SING 12 M_LFX_00001 N01 C04 SING 13 M_LFX_00001 O01 C06 SING 14 M_LFX_00001 O01 C09 SING 15 M_LFX_00001 C08 C02 SING 16 M_LFX_00001 H02A C02 SING 17 M_LFX_00001 C02 H02 SING 18 M_LFX_00001 C05 N02 SING 19 M_LFX_00001 C03 N02 SING 20 M_LFX_00001 N02 C12 SING 21 M_LFX_00001 C15 O02 DOUB 22 M_LFX_00001 C09 C03 SING 23 M_LFX_00001 C03 C14 SING 24 M_LFX_00001 C03 H03 SING 25 M_LFX_00001 HO03 O03 SING 26 M_LFX_00001 C04 C11 DOUB 27 M_LFX_00001 C04 C06 SING 28 M_LFX_00001 C06 C05 DOUB 29 M_LFX_00001 C05 C10 SING 30 M_LFX_00001 H07A C07 SING 31 M_LFX_00001 C07 H07 SING 32 M_LFX_00001 H08 C08 SING 33 M_LFX_00001 H08A C08 SING 34 M_LFX_00001 H09A C09 SING 35 M_LFX_00001 H09 C09 SING 36 M_LFX_00001 C13 C10 DOUB 37 M_LFX_00001 C10 C15 SING 38 M_LFX_00001 C11 C13 SING 39 M_LFX_00001 C12 C17 DOUB 40 M_LFX_00001 C12 H12 SING 41 M_LFX_00001 C13 H13 SING 42 M_LFX_00001 H14 C14 SING 43 M_LFX_00001 C14 H14A SING 44 M_LFX_00001 C14 H14B SING 45 M_LFX_00001 C15 C17 SING 46 M_LFX_00001 H16A C16 SING 47 M_LFX_00001 H16B C16 SING 48 M_LFX_00001 C16 H16 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LFX_00001 SMILES 'CC1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O' M_LFX_00001 SMILES_CANONICAL 'C[C@H]1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O' M_LFX_00001 InChI ;InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 ; M_LFX_00001 InChIKey GSDSWSVVBLHKDQ-JTQLQIEISA-N # _pdbx_chem_comp_model_audit.model_id M_LFX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LG3_00001 # _pdbx_chem_comp_model.id M_LG3_00001 _pdbx_chem_comp_model.comp_id LG3 # _pdbx_chem_comp_model_reference.model_id M_LG3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LERYOY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LG3_00001 experiment_temperature 296.0 M_LG3_00001 publication_doi 10.1107/S1600536813001025 M_LG3_00001 r_factor 4.78 M_LG3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LG3_00001 C2 C 0 1.309 6.044 1.787 1 M_LG3_00001 N3 N 0 2.111 5.922 2.872 2 M_LG3_00001 C4 C 0 2.460 4.675 3.242 3 M_LG3_00001 C5 C 0 2.001 3.552 2.517 4 M_LG3_00001 C6 C 0 1.219 3.805 1.427 5 M_LG3_00001 N1 N 0 0.834 5.034 1.025 6 M_LG3_00001 N7 N 0 0.925 7.294 1.448 7 M_LG3_00001 N8 N 0 3.255 4.544 4.316 8 M_LG3_00001 H5 H 0 2.220 2.684 2.769 9 M_LG3_00001 H6 H 0 0.931 3.076 0.925 10 M_LG3_00001 HN71 H 0 0.442 7.431 0.737 11 M_LG3_00001 HN72 H 0 1.295 7.954 1.888 12 M_LG3_00001 HN81 H 0 3.611 5.244 4.755 13 M_LG3_00001 HN82 H 0 3.516 3.747 4.579 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LG3_00001 C2 N3 DOUB 1 M_LG3_00001 C2 N1 SING 2 M_LG3_00001 C2 N7 SING 3 M_LG3_00001 N3 C4 SING 4 M_LG3_00001 C4 C5 DOUB 5 M_LG3_00001 C4 N8 SING 6 M_LG3_00001 C5 C6 SING 7 M_LG3_00001 C5 H5 SING 8 M_LG3_00001 C6 N1 DOUB 9 M_LG3_00001 C6 H6 SING 10 M_LG3_00001 N7 HN71 SING 11 M_LG3_00001 N7 HN72 SING 12 M_LG3_00001 N8 HN81 SING 13 M_LG3_00001 N8 HN82 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LG3_00001 SMILES 'c1cnc(nc1N)N' M_LG3_00001 SMILES_CANONICAL 'c1cnc(nc1N)N' M_LG3_00001 InChI 'InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)' M_LG3_00001 InChIKey YAAWASYJIRZXSZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LG3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LG4_00001 # _pdbx_chem_comp_model.id M_LG4_00001 _pdbx_chem_comp_model.comp_id LG4 # _pdbx_chem_comp_model_reference.model_id M_LG4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMMEPY01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LG4_00001 experiment_temperature 150.0 M_LG4_00001 publication_doi None M_LG4_00001 r_factor 3.65 M_LG4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LG4_00001 N1 N 0 2.120 6.149 9.167 1 M_LG4_00001 C2 C 0 3.233 6.888 8.972 2 M_LG4_00001 C3 C 0 4.312 6.510 8.192 3 M_LG4_00001 C4 C 0 4.201 5.264 7.554 4 M_LG4_00001 C5 C 0 3.084 4.480 7.725 5 M_LG4_00001 C6 C 0 2.049 4.946 8.559 6 M_LG4_00001 N7 N 0 0.932 4.196 8.800 7 M_LG4_00001 C8 C 0 5.524 7.389 8.024 8 M_LG4_00001 H2 H 0 3.240 7.761 9.407 9 M_LG4_00001 H4 H 0 4.931 4.950 7.002 10 M_LG4_00001 H5 H 0 2.996 3.629 7.295 11 M_LG4_00001 HN71 H 0 0.795 3.477 8.300 12 M_LG4_00001 HN72 H 0 0.196 4.593 9.161 13 M_LG4_00001 H81 H 0 5.384 8.269 8.414 14 M_LG4_00001 H82 H 0 6.340 7.001 8.467 15 M_LG4_00001 H83 H 0 5.745 7.556 7.162 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LG4_00001 N1 C2 SING 1 M_LG4_00001 N1 C6 DOUB 2 M_LG4_00001 C2 C3 DOUB 3 M_LG4_00001 C2 H2 SING 4 M_LG4_00001 C3 C4 SING 5 M_LG4_00001 C3 C8 SING 6 M_LG4_00001 C4 C5 DOUB 7 M_LG4_00001 C4 H4 SING 8 M_LG4_00001 C5 C6 SING 9 M_LG4_00001 C5 H5 SING 10 M_LG4_00001 C6 N7 SING 11 M_LG4_00001 N7 HN71 SING 12 M_LG4_00001 N7 HN72 SING 13 M_LG4_00001 C8 H81 SING 14 M_LG4_00001 C8 H82 SING 15 M_LG4_00001 C8 H83 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LG4_00001 SMILES 'Cc1ccc(nc1)N' M_LG4_00001 SMILES_CANONICAL 'Cc1ccc(nc1)N' M_LG4_00001 InChI 'InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)' M_LG4_00001 InChIKey CMBSSVKZOPZBKW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LG4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LGA_00001 # _pdbx_chem_comp_model.id M_LGA_00001 _pdbx_chem_comp_model.comp_id LGA # _pdbx_chem_comp_model_reference.model_id M_LGA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEWRAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LGA_00001 experiment_temperature 295.0 M_LGA_00001 publication_doi 10.1071/CH9941097 M_LGA_00001 r_factor 1.63 M_LGA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LGA_00001 N2 N 0 7.381 1.306 21.806 1 M_LGA_00001 C1 C 0 8.240 2.187 21.802 2 M_LGA_00001 N1 N 0 9.087 2.333 22.868 3 M_LGA_00001 C4 C 0 9.872 3.361 22.865 4 M_LGA_00001 C5 C 0 10.021 4.336 21.944 5 M_LGA_00001 C3 C 0 9.133 4.228 20.847 6 M_LGA_00001 N7 N 0 8.238 3.139 20.819 7 M_LGA_00001 H2N1 H 0 7.310 0.778 22.480 8 M_LGA_00001 H2N2 H 0 6.852 1.218 21.131 9 M_LGA_00001 H4 H 0 10.418 3.440 23.615 10 M_LGA_00001 H5 H 0 10.650 5.017 22.024 11 M_LGA_00001 H3 H 0 9.140 4.858 20.162 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LGA_00001 N2 C1 SING 1 M_LGA_00001 C1 N1 SING 2 M_LGA_00001 C1 N7 DOUB 3 M_LGA_00001 N1 C4 DOUB 4 M_LGA_00001 C4 C5 SING 5 M_LGA_00001 C5 C3 DOUB 6 M_LGA_00001 C3 N7 SING 7 M_LGA_00001 N2 H2N1 SING 8 M_LGA_00001 N2 H2N2 SING 9 M_LGA_00001 C4 H4 SING 10 M_LGA_00001 C5 H5 SING 11 M_LGA_00001 C3 H3 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LGA_00001 SMILES 'c1cnc(nc1)N' M_LGA_00001 SMILES_CANONICAL 'c1cnc(nc1)N' M_LGA_00001 InChI 'InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)' M_LGA_00001 InChIKey LJXQPZWIHJMPQQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LGA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LGC_00001 # _pdbx_chem_comp_model.id M_LGC_00001 _pdbx_chem_comp_model.comp_id LGC # _pdbx_chem_comp_model_reference.model_id M_LGC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GLULAC10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LGC_00001 experiment_temperature 295.0 M_LGC_00001 publication_doi 10.1107/S0567740871001900 M_LGC_00001 r_factor 4.6 M_LGC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LGC_00001 C1 C 0 1.623 2.730 3.748 1 M_LGC_00001 C2 C 0 1.498 1.596 4.762 2 M_LGC_00001 O5 O 0 1.646 3.987 4.165 3 M_LGC_00001 O1 O 0 1.754 2.495 2.570 4 M_LGC_00001 O2 O 0 0.816 0.512 4.164 5 M_LGC_00001 C3 C 0 0.836 2.013 6.052 6 M_LGC_00001 O3 O 0 1.022 0.964 6.991 7 M_LGC_00001 C4 C 0 1.464 3.303 6.505 8 M_LGC_00001 O4 O 0 0.860 3.775 7.731 9 M_LGC_00001 C5 C 0 1.243 4.416 5.510 10 M_LGC_00001 C6 C 0 1.999 5.672 5.786 11 M_LGC_00001 O6 O 0 3.395 5.462 5.924 12 M_LGC_00001 HC2 H 0 2.414 1.332 4.934 13 M_LGC_00001 HO2 H 0 1.270 -0.025 3.840 14 M_LGC_00001 HC3 H 0 -0.102 2.121 5.922 15 M_LGC_00001 HO3 H 0 0.604 1.097 7.544 16 M_LGC_00001 HC4 H 0 2.414 3.219 6.631 17 M_LGC_00001 HO4 H 0 1.152 3.416 8.298 18 M_LGC_00001 HC5 H 0 0.345 4.600 5.492 19 M_LGC_00001 HC61 H 0 1.842 6.339 5.130 20 M_LGC_00001 HC62 H 0 1.709 6.018 6.616 21 M_LGC_00001 HO6 H 0 3.707 5.340 5.251 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LGC_00001 C1 C2 SING 1 M_LGC_00001 C1 O5 SING 2 M_LGC_00001 C1 O1 DOUB 3 M_LGC_00001 C2 O2 SING 4 M_LGC_00001 C2 C3 SING 5 M_LGC_00001 C2 HC2 SING 6 M_LGC_00001 O5 C5 SING 7 M_LGC_00001 O2 HO2 SING 8 M_LGC_00001 C3 O3 SING 9 M_LGC_00001 C3 C4 SING 10 M_LGC_00001 C3 HC3 SING 11 M_LGC_00001 O3 HO3 SING 12 M_LGC_00001 C4 O4 SING 13 M_LGC_00001 C4 C5 SING 14 M_LGC_00001 C4 HC4 SING 15 M_LGC_00001 O4 HO4 SING 16 M_LGC_00001 C5 C6 SING 17 M_LGC_00001 C5 HC5 SING 18 M_LGC_00001 C6 O6 SING 19 M_LGC_00001 C6 HC61 SING 20 M_LGC_00001 C6 HC62 SING 21 M_LGC_00001 O6 HO6 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LGC_00001 SMILES 'C(C1C(C(C(C(=O)O1)O)O)O)O' M_LGC_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O' M_LGC_00001 InChI ;InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 ; M_LGC_00001 InChIKey PHOQVHQSTUBQQK-SQOUGZDYSA-N # _pdbx_chem_comp_model_audit.model_id M_LGC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LLC_00001 # _pdbx_chem_comp_model.id M_LLC_00001 _pdbx_chem_comp_model.comp_id LLC # _pdbx_chem_comp_model_reference.model_id M_LLC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PIDXIJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LLC_00001 experiment_temperature 295.0 M_LLC_00001 publication_doi 10.1021/jm00076a020 M_LLC_00001 r_factor 6.7 M_LLC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LLC_00001 C4 C 0 -1.498 7.955 4.076 1 M_LLC_00001 C5 C 0 -2.842 7.708 4.216 2 M_LLC_00001 C6 C 0 -3.268 6.426 4.417 3 M_LLC_00001 C8 C 0 -2.364 5.364 4.477 4 M_LLC_00001 C13 C 0 4.555 6.860 4.430 5 M_LLC_00001 C15 C 0 5.372 8.291 2.629 6 M_LLC_00001 C20 C 0 2.369 4.428 5.685 7 M_LLC_00001 C21 C 0 2.552 3.838 4.453 8 M_LLC_00001 C22 C 0 2.922 2.485 4.323 9 M_LLC_00001 C26 C 0 4.474 -1.503 4.513 10 M_LLC_00001 C28 C 0 4.516 -3.676 5.590 11 M_LLC_00001 O19 O 0 1.515 6.289 6.873 12 M_LLC_00001 C18 C 0 1.925 5.831 5.804 13 M_LLC_00001 C33 C 0 2.522 3.654 6.834 14 M_LLC_00001 C32 C 0 2.898 2.319 6.739 15 M_LLC_00001 C23 C 0 3.105 1.762 5.496 16 M_LLC_00001 O24 O 0 3.510 0.434 5.517 17 M_LLC_00001 C25 C 0 3.734 -0.196 4.240 18 M_LLC_00001 N27 N 0 3.763 -2.431 5.383 19 M_LLC_00001 C31 C 0 2.472 -2.834 4.856 20 M_LLC_00001 C30 C 0 2.125 -4.132 5.661 21 M_LLC_00001 C29 C 0 3.474 -4.544 6.254 22 M_LLC_00001 C1 C 0 1.979 6.688 4.584 23 M_LLC_00001 C12 C 0 3.235 7.139 4.027 24 M_LLC_00001 C14 C 0 5.592 7.444 3.719 25 M_LLC_00001 O17 O 0 6.462 8.786 2.023 26 M_LLC_00001 C16 C 0 4.088 8.560 2.215 27 M_LLC_00001 C11 C 0 3.030 7.966 2.925 28 M_LLC_00001 S10 S 0 1.339 8.229 2.614 29 M_LLC_00001 C2 C 0 0.869 7.197 3.944 30 M_LLC_00001 C3 C 0 -0.534 6.925 4.134 31 M_LLC_00001 C9 C 0 -1.012 5.619 4.311 32 M_LLC_00001 O7 O 0 -4.591 6.083 4.593 33 M_LLC_00001 H4 H 0 -1.206 8.858 3.936 34 M_LLC_00001 H5 H 0 -3.476 8.429 4.177 35 M_LLC_00001 H8 H 0 -2.675 4.470 4.639 36 M_LLC_00001 H13 H 0 4.733 6.280 5.175 37 M_LLC_00001 H21 H 0 2.424 4.364 3.661 38 M_LLC_00001 H22 H 0 3.043 2.081 3.460 39 M_LLC_00001 H261 H 0 5.316 -1.291 4.924 40 M_LLC_00001 H262 H 0 4.629 -1.940 3.672 41 M_LLC_00001 H281 H 0 4.808 -4.056 4.753 42 M_LLC_00001 H282 H 0 5.276 -3.544 6.159 43 M_LLC_00001 H33 H 0 2.364 4.044 7.700 44 M_LLC_00001 H32 H 0 3.016 1.788 7.529 45 M_LLC_00001 H251 H 0 4.267 0.373 3.680 46 M_LLC_00001 H252 H 0 2.896 -0.375 3.808 47 M_LLC_00001 H311 H 0 2.533 -3.022 3.914 48 M_LLC_00001 H312 H 0 1.815 -2.153 5.003 49 M_LLC_00001 H301 H 0 1.489 -3.941 6.348 50 M_LLC_00001 H302 H 0 1.782 -4.808 5.076 51 M_LLC_00001 H291 H 0 3.641 -5.475 6.070 52 M_LLC_00001 H292 H 0 3.475 -4.404 7.202 53 M_LLC_00001 H14 H 0 6.496 7.258 3.984 54 M_LLC_00001 HO17 H 0 6.138 9.051 1.219 55 M_LLC_00001 H16 H 0 3.919 9.133 1.465 56 M_LLC_00001 H9 H 0 -0.389 4.886 4.310 57 M_LLC_00001 HO7 H 0 -5.012 6.775 4.907 58 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LLC_00001 C29 C28 SING 1 M_LLC_00001 C29 C30 SING 2 M_LLC_00001 C28 N27 SING 3 M_LLC_00001 C30 C31 SING 4 M_LLC_00001 N27 C31 SING 5 M_LLC_00001 N27 C26 SING 6 M_LLC_00001 C26 C25 SING 7 M_LLC_00001 C25 O24 SING 8 M_LLC_00001 O24 C23 SING 9 M_LLC_00001 C23 C22 DOUB 10 M_LLC_00001 C23 C32 SING 11 M_LLC_00001 C22 C21 SING 12 M_LLC_00001 C32 C33 DOUB 13 M_LLC_00001 C21 C20 DOUB 14 M_LLC_00001 C33 C20 SING 15 M_LLC_00001 C20 C18 SING 16 M_LLC_00001 C14 C13 DOUB 17 M_LLC_00001 C14 C15 SING 18 M_LLC_00001 C13 C12 SING 19 M_LLC_00001 O17 C15 SING 20 M_LLC_00001 C15 C16 DOUB 21 M_LLC_00001 C18 C1 SING 22 M_LLC_00001 C18 O19 DOUB 23 M_LLC_00001 C9 C8 DOUB 24 M_LLC_00001 C9 C3 SING 25 M_LLC_00001 C12 C1 SING 26 M_LLC_00001 C12 C11 DOUB 27 M_LLC_00001 C1 C2 DOUB 28 M_LLC_00001 C16 C11 SING 29 M_LLC_00001 C11 S10 SING 30 M_LLC_00001 C8 C6 SING 31 M_LLC_00001 C2 S10 SING 32 M_LLC_00001 C2 C3 SING 33 M_LLC_00001 C3 C4 DOUB 34 M_LLC_00001 C6 O7 SING 35 M_LLC_00001 C6 C5 DOUB 36 M_LLC_00001 C4 C5 SING 37 M_LLC_00001 C4 H4 SING 38 M_LLC_00001 C5 H5 SING 39 M_LLC_00001 C8 H8 SING 40 M_LLC_00001 C13 H13 SING 41 M_LLC_00001 C21 H21 SING 42 M_LLC_00001 C22 H22 SING 43 M_LLC_00001 C26 H261 SING 44 M_LLC_00001 C26 H262 SING 45 M_LLC_00001 C28 H281 SING 46 M_LLC_00001 C28 H282 SING 47 M_LLC_00001 C33 H33 SING 48 M_LLC_00001 C32 H32 SING 49 M_LLC_00001 C25 H251 SING 50 M_LLC_00001 C25 H252 SING 51 M_LLC_00001 C31 H311 SING 52 M_LLC_00001 C31 H312 SING 53 M_LLC_00001 C30 H301 SING 54 M_LLC_00001 C30 H302 SING 55 M_LLC_00001 C29 H291 SING 56 M_LLC_00001 C29 H292 SING 57 M_LLC_00001 C14 H14 SING 58 M_LLC_00001 O17 HO17 SING 59 M_LLC_00001 C16 H16 SING 60 M_LLC_00001 C9 H9 SING 61 M_LLC_00001 O7 HO7 SING 62 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LLC_00001 SMILES 'c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCC5)O' M_LLC_00001 SMILES_CANONICAL 'c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCC5)O' M_LLC_00001 InChI ;InChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2 ; M_LLC_00001 InChIKey JLERVPBPJHKRBJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LLC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LMR_00001 # _pdbx_chem_comp_model.id M_LMR_00001 _pdbx_chem_comp_model.comp_id LMR # _pdbx_chem_comp_model_reference.model_id M_LMR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NIVYOG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LMR_00001 experiment_temperature 123.0 M_LMR_00001 publication_doi 10.1080/10610279608035191 M_LMR_00001 r_factor 3.03 M_LMR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LMR_00001 C1 C 0 3.728 3.195 8.062 1 M_LMR_00001 O1A O 0 3.843 1.981 8.166 2 M_LMR_00001 O1B O 0 4.448 3.949 7.261 3 M_LMR_00001 C2 C 0 2.709 3.999 8.849 4 M_LMR_00001 O2 O 0 1.705 3.218 9.416 5 M_LMR_00001 C3 C 0 3.468 4.863 9.888 6 M_LMR_00001 C4 C 0 2.501 5.717 10.657 7 M_LMR_00001 O4A O 0 1.730 6.452 9.899 8 M_LMR_00001 O4B O 0 2.453 5.740 11.887 9 M_LMR_00001 H2 H 0 2.273 4.569 8.164 10 M_LMR_00001 HO2 H 0 2.177 2.708 10.109 11 M_LMR_00001 H3 H 0 3.975 4.330 10.472 12 M_LMR_00001 H3A H 0 4.034 5.554 9.409 13 M_LMR_00001 H4 H 0 5.055 3.453 6.930 14 M_LMR_00001 H5 H 0 1.120 6.966 10.469 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LMR_00001 C1 O1A DOUB 1 M_LMR_00001 C1 O1B SING 2 M_LMR_00001 C1 C2 SING 3 M_LMR_00001 C2 O2 SING 4 M_LMR_00001 C2 C3 SING 5 M_LMR_00001 C3 C4 SING 6 M_LMR_00001 C4 O4A SING 7 M_LMR_00001 C4 O4B DOUB 8 M_LMR_00001 C2 H2 SING 9 M_LMR_00001 O2 HO2 SING 10 M_LMR_00001 C3 H3 SING 11 M_LMR_00001 C3 H3A SING 12 M_LMR_00001 O1B H4 SING 13 M_LMR_00001 O4A H5 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LMR_00001 SMILES 'C(C(C(=O)O)O)C(=O)O' M_LMR_00001 SMILES_CANONICAL 'C([C@@H](C(=O)O)O)C(=O)O' M_LMR_00001 InChI 'InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1' M_LMR_00001 InChIKey BJEPYKJPYRNKOW-REOHCLBHSA-N # _pdbx_chem_comp_model_audit.model_id M_LMR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LNK_00001 # _pdbx_chem_comp_model.id M_LNK_00001 _pdbx_chem_comp_model.comp_id LNK # _pdbx_chem_comp_model_reference.model_id M_LNK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YEPGUW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LNK_00001 experiment_temperature 180.0 M_LNK_00001 publication_doi 10.1002/anie.200602061 M_LNK_00001 r_factor 2.22 M_LNK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LNK_00001 C1 C 0 4.607 10.911 -2.164 1 M_LNK_00001 C2 C 0 5.490 10.125 -1.296 2 M_LNK_00001 C3 C 0 5.188 10.454 0.000 3 M_LNK_00001 C4 C 0 4.886 10.125 1.296 4 M_LNK_00001 C5 C 0 5.769 10.911 2.164 5 M_LNK_00001 H11 H 0 4.875 10.672 -3.076 6 M_LNK_00001 H12 H 0 4.741 11.872 -2.024 7 M_LNK_00001 H13 H 0 3.659 10.691 -2.034 8 M_LNK_00001 H21 H 0 5.386 9.167 -1.520 9 M_LNK_00001 H22 H 0 6.438 10.359 -1.474 10 M_LNK_00001 H31 H 0 4.421 11.069 -0.105 11 M_LNK_00001 H32 H 0 5.956 11.069 0.105 12 M_LNK_00001 H41 H 0 4.990 9.167 1.520 13 M_LNK_00001 H42 H 0 3.939 10.359 1.474 14 M_LNK_00001 H51 H 0 6.718 10.691 2.034 15 M_LNK_00001 H52 H 0 5.635 11.872 2.024 16 M_LNK_00001 H23 H 0 5.502 10.672 3.076 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LNK_00001 C1 C2 SING 1 M_LNK_00001 C1 H11 SING 2 M_LNK_00001 C1 H12 SING 3 M_LNK_00001 C1 H13 SING 4 M_LNK_00001 C2 C3 SING 5 M_LNK_00001 C2 H21 SING 6 M_LNK_00001 C2 H22 SING 7 M_LNK_00001 C3 C4 SING 8 M_LNK_00001 C3 H31 SING 9 M_LNK_00001 C3 H32 SING 10 M_LNK_00001 C4 C5 SING 11 M_LNK_00001 C4 H41 SING 12 M_LNK_00001 C4 H42 SING 13 M_LNK_00001 C5 H51 SING 14 M_LNK_00001 C5 H52 SING 15 M_LNK_00001 C5 H23 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LNK_00001 SMILES CCCCC M_LNK_00001 SMILES_CANONICAL CCCCC M_LNK_00001 InChI InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 M_LNK_00001 InChIKey OFBQJSOFQDEBGM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LNK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LOC_00001 # _pdbx_chem_comp_model.id M_LOC_00001 _pdbx_chem_comp_model.comp_id LOC # _pdbx_chem_comp_model_reference.model_id M_LOC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HOCMOD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LOC_00001 experiment_temperature 296.0 M_LOC_00001 publication_doi 10.1002/hlca.201300395 M_LOC_00001 r_factor 5.7 M_LOC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LOC_00001 O4 O 0 4.647 2.348 9.481 1 M_LOC_00001 C12 C 0 3.795 3.066 9.007 2 M_LOC_00001 C13 C 0 2.434 3.234 9.625 3 M_LOC_00001 N1 N 0 4.005 3.770 7.896 4 M_LOC_00001 C11 C 0 5.245 3.687 7.122 5 M_LOC_00001 C14 C 0 6.352 4.604 7.602 6 M_LOC_00001 C15 C 0 5.979 5.698 8.316 7 M_LOC_00001 C10 C 0 4.923 3.967 5.639 8 M_LOC_00001 C9 C 0 6.194 4.056 4.781 9 M_LOC_00001 C8 C 0 7.174 2.985 5.129 10 M_LOC_00001 C7 C 0 7.350 1.898 4.277 11 M_LOC_00001 C5 C 0 8.209 0.869 4.603 12 M_LOC_00001 C3 C 0 8.893 0.899 5.840 13 M_LOC_00001 C1 C 0 8.722 1.991 6.660 14 M_LOC_00001 O1 O 0 9.502 2.069 7.786 15 M_LOC_00001 C2 C 0 9.066 1.318 8.889 16 M_LOC_00001 O2 O 0 9.764 -0.091 6.155 17 M_LOC_00001 C4 C 0 9.195 -1.378 6.385 18 M_LOC_00001 O3 O 0 8.494 -0.183 3.791 19 M_LOC_00001 C6 C 0 8.050 -0.182 2.459 20 M_LOC_00001 C22 C 0 7.869 3.056 6.337 21 M_LOC_00001 C21 C 0 7.689 4.238 7.224 22 M_LOC_00001 C20 C 0 8.816 4.932 7.565 23 M_LOC_00001 C19 C 0 8.985 6.092 8.334 24 M_LOC_00001 C17 C 0 8.124 6.921 8.930 25 M_LOC_00001 C16 C 0 6.639 6.827 8.903 26 M_LOC_00001 O5 O 0 5.975 7.715 9.418 27 M_LOC_00001 O6 O 0 8.472 8.004 9.649 28 M_LOC_00001 C18 C 0 9.843 8.216 9.954 29 M_LOC_00001 H13 H 0 2.529 3.468 10.550 30 M_LOC_00001 H13A H 0 1.946 2.410 9.552 31 M_LOC_00001 H13B H 0 1.957 3.929 9.166 32 M_LOC_00001 HN1 H 0 3.353 4.172 7.318 33 M_LOC_00001 H11 H 0 5.573 2.767 7.187 34 M_LOC_00001 H15 H 0 5.061 5.719 8.462 35 M_LOC_00001 H10 H 0 4.356 3.258 5.296 36 M_LOC_00001 H10A H 0 4.432 4.801 5.571 37 M_LOC_00001 H9 H 0 6.608 4.923 4.911 38 M_LOC_00001 H9A H 0 5.954 3.978 3.844 39 M_LOC_00001 H7 H 0 6.878 1.863 3.477 40 M_LOC_00001 H2 H 0 9.780 1.244 9.528 41 M_LOC_00001 H2A H 0 8.316 1.754 9.297 42 M_LOC_00001 H2B H 0 8.807 0.441 8.597 43 M_LOC_00001 H4 H 0 8.680 -1.642 5.619 44 M_LOC_00001 H4A H 0 8.625 -1.342 7.156 45 M_LOC_00001 H4B H 0 9.897 -2.016 6.534 46 M_LOC_00001 H6 H 0 7.834 0.715 2.195 47 M_LOC_00001 H6A H 0 7.269 -0.735 2.382 48 M_LOC_00001 H6B H 0 8.744 -0.526 1.890 49 M_LOC_00001 H20 H 0 9.606 4.574 7.229 50 M_LOC_00001 H19 H 0 9.875 6.333 8.453 51 M_LOC_00001 H18 H 0 9.932 9.003 10.497 52 M_LOC_00001 H18A H 0 10.186 7.457 10.429 53 M_LOC_00001 H18B H 0 10.337 8.334 9.139 54 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LOC_00001 O4 C12 DOUB 1 M_LOC_00001 C12 C13 SING 2 M_LOC_00001 C12 N1 SING 3 M_LOC_00001 N1 C11 SING 4 M_LOC_00001 C11 C14 SING 5 M_LOC_00001 C11 C10 SING 6 M_LOC_00001 C14 C15 DOUB 7 M_LOC_00001 C14 C21 SING 8 M_LOC_00001 C15 C16 SING 9 M_LOC_00001 C10 C9 SING 10 M_LOC_00001 C9 C8 SING 11 M_LOC_00001 C8 C7 DOUB 12 M_LOC_00001 C8 C22 SING 13 M_LOC_00001 C7 C5 SING 14 M_LOC_00001 C5 C3 DOUB 15 M_LOC_00001 C5 O3 SING 16 M_LOC_00001 C3 C1 SING 17 M_LOC_00001 C3 O2 SING 18 M_LOC_00001 C1 O1 SING 19 M_LOC_00001 C1 C22 DOUB 20 M_LOC_00001 O1 C2 SING 21 M_LOC_00001 O2 C4 SING 22 M_LOC_00001 O3 C6 SING 23 M_LOC_00001 C22 C21 SING 24 M_LOC_00001 C21 C20 DOUB 25 M_LOC_00001 C20 C19 SING 26 M_LOC_00001 C19 C17 DOUB 27 M_LOC_00001 C17 C16 SING 28 M_LOC_00001 C17 O6 SING 29 M_LOC_00001 C16 O5 DOUB 30 M_LOC_00001 O6 C18 SING 31 M_LOC_00001 C13 H13 SING 32 M_LOC_00001 C13 H13A SING 33 M_LOC_00001 C13 H13B SING 34 M_LOC_00001 N1 HN1 SING 35 M_LOC_00001 C11 H11 SING 36 M_LOC_00001 C15 H15 SING 37 M_LOC_00001 C10 H10 SING 38 M_LOC_00001 C10 H10A SING 39 M_LOC_00001 C9 H9 SING 40 M_LOC_00001 C9 H9A SING 41 M_LOC_00001 C7 H7 SING 42 M_LOC_00001 C2 H2 SING 43 M_LOC_00001 C2 H2A SING 44 M_LOC_00001 C2 H2B SING 45 M_LOC_00001 C4 H4 SING 46 M_LOC_00001 C4 H4A SING 47 M_LOC_00001 C4 H4B SING 48 M_LOC_00001 C6 H6 SING 49 M_LOC_00001 C6 H6A SING 50 M_LOC_00001 C6 H6B SING 51 M_LOC_00001 C20 H20 SING 52 M_LOC_00001 C19 H19 SING 53 M_LOC_00001 C18 H18 SING 54 M_LOC_00001 C18 H18A SING 55 M_LOC_00001 C18 H18B SING 56 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LOC_00001 SMILES 'CC(=O)NC1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)OC)OC)OC)OC' M_LOC_00001 SMILES_CANONICAL 'CC(=O)N[C@H]1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)OC)OC)OC)OC' M_LOC_00001 InChI ;InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 ; M_LOC_00001 InChIKey IAKHMKGGTNLKSZ-INIZCTEOSA-N # _pdbx_chem_comp_model_audit.model_id M_LOC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LPA_00001 # _pdbx_chem_comp_model.id M_LPA_00001 _pdbx_chem_comp_model.comp_id LPA # _pdbx_chem_comp_model_reference.model_id M_LPA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QIZYOP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LPA_00001 experiment_temperature 123.0 M_LPA_00001 publication_doi 10.1039/C4CE00154K M_LPA_00001 r_factor 7.33 M_LPA_00001 all_atoms_have_sites Y M_LPA_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LPA_00001 C1 C 0 7.452 -0.491 -4.439 1 M_LPA_00001 O1 O 0 7.115 0.361 -5.378 2 M_LPA_00001 C2 C 0 6.209 -0.556 -3.409 3 M_LPA_00001 O2 O 0 8.565 -0.849 -4.218 4 M_LPA_00001 C3 C 0 6.341 -1.435 -2.230 5 M_LPA_00001 C4 C 0 5.082 -1.694 -1.455 6 M_LPA_00001 C5 C 0 4.458 -0.445 -0.861 7 M_LPA_00001 C6 C 0 3.298 -0.609 0.123 8 M_LPA_00001 S6 S 0 3.043 0.657 1.196 9 M_LPA_00001 C7 C 0 1.995 -1.181 -0.465 10 M_LPA_00001 C8 C 0 0.963 -1.366 0.649 11 M_LPA_00001 S8 S 0 1.283 -0.203 2.022 12 M_LPA_00001 HO1 H 0 7.801 0.600 -5.800 13 M_LPA_00001 H2 H 0 5.410 -0.848 -3.918 14 M_LPA_00001 H2A H 0 6.035 0.361 -3.084 15 M_LPA_00001 H3 H 0 7.005 -1.033 -1.616 16 M_LPA_00001 H3A H 0 6.705 -2.305 -2.531 17 M_LPA_00001 H4 H 0 4.423 -2.128 -2.053 18 M_LPA_00001 H4A H 0 5.284 -2.331 -0.721 19 M_LPA_00001 H5 H 0 5.173 0.057 -0.400 20 M_LPA_00001 H5A H 0 4.139 0.116 -1.609 21 M_LPA_00001 H6 H 0 3.615 -1.347 0.721 22 M_LPA_00001 H7 H 0 1.637 -0.562 -1.151 23 M_LPA_00001 H7A H 0 2.176 -2.052 -0.898 24 M_LPA_00001 H8 H 0 1.005 -2.295 0.987 25 M_LPA_00001 H8A H 0 0.055 -1.209 0.287 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LPA_00001 C2 C1 SING 1 M_LPA_00001 C1 O2 DOUB 2 M_LPA_00001 C1 O1 SING 3 M_LPA_00001 O1 HO1 SING 4 M_LPA_00001 C3 C2 SING 5 M_LPA_00001 C2 H2 SING 6 M_LPA_00001 C2 H2A SING 7 M_LPA_00001 C4 C3 SING 8 M_LPA_00001 C3 H3 SING 9 M_LPA_00001 C3 H3A SING 10 M_LPA_00001 C5 C4 SING 11 M_LPA_00001 C4 H4 SING 12 M_LPA_00001 C4 H4A SING 13 M_LPA_00001 C6 C5 SING 14 M_LPA_00001 C5 H5 SING 15 M_LPA_00001 C5 H5A SING 16 M_LPA_00001 C7 C6 SING 17 M_LPA_00001 C6 S6 SING 18 M_LPA_00001 C6 H6 SING 19 M_LPA_00001 S8 S6 SING 20 M_LPA_00001 C8 C7 SING 21 M_LPA_00001 C7 H7 SING 22 M_LPA_00001 C7 H7A SING 23 M_LPA_00001 C8 S8 SING 24 M_LPA_00001 C8 H8 SING 25 M_LPA_00001 C8 H8A SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LPA_00001 SMILES 'C1CSSC1CCCCC(=O)O' M_LPA_00001 SMILES_CANONICAL 'C1CSS[C@@H]1CCCCC(=O)O' M_LPA_00001 InChI 'InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1' M_LPA_00001 InChIKey AGBQKNBQESQNJD-SSDOTTSWSA-N # _pdbx_chem_comp_model_audit.model_id M_LPA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LPB_00001 # _pdbx_chem_comp_model.id M_LPB_00001 _pdbx_chem_comp_model.comp_id LPB # _pdbx_chem_comp_model_reference.model_id M_LPB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QIZYOP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LPB_00001 experiment_temperature 123.0 M_LPB_00001 publication_doi 10.1039/C4CE00154K M_LPB_00001 r_factor 7.33 M_LPB_00001 all_atoms_have_sites Y M_LPB_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LPB_00001 O1 O 0 8.467 3.349 1.565 1 M_LPB_00001 O2 O 0 7.106 1.925 0.550 2 M_LPB_00001 C1 C 0 7.417 2.763 1.486 3 M_LPB_00001 C2 C 0 6.226 3.288 2.299 4 M_LPB_00001 C3 C 0 6.394 3.606 3.757 5 M_LPB_00001 C4 C 0 5.003 4.077 4.269 6 M_LPB_00001 C5 C 0 4.072 2.886 4.635 7 M_LPB_00001 C6 C 0 2.735 3.399 5.212 8 M_LPB_00001 C7 C 0 1.695 2.229 5.595 9 M_LPB_00001 C8 C 0 1.014 2.340 6.923 10 M_LPB_00001 S8 S 0 1.207 4.004 7.521 11 M_LPB_00001 S6 S 0 2.934 4.349 6.596 12 M_LPB_00001 HO2 H 0 7.764 1.822 0.038 13 M_LPB_00001 H21 H 0 5.501 2.620 2.224 14 M_LPB_00001 H22 H 0 5.904 4.113 1.855 15 M_LPB_00001 H31 H 0 7.066 4.321 3.880 16 M_LPB_00001 H32 H 0 6.692 2.802 4.256 17 M_LPB_00001 H41 H 0 5.127 4.648 5.069 18 M_LPB_00001 H42 H 0 4.567 4.624 3.569 19 M_LPB_00001 H51 H 0 4.519 2.307 5.304 20 M_LPB_00001 H52 H 0 3.899 2.339 3.829 21 M_LPB_00001 H6 H 0 2.306 3.969 4.512 22 M_LPB_00001 H71 H 0 0.998 2.197 4.895 23 M_LPB_00001 H72 H 0 2.177 1.366 5.571 24 M_LPB_00001 H81 H 0 1.414 1.704 7.566 25 M_LPB_00001 H82 H 0 0.052 2.127 6.831 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LPB_00001 O1 C1 DOUB 1 M_LPB_00001 O2 C1 SING 2 M_LPB_00001 O2 HO2 SING 3 M_LPB_00001 C1 C2 SING 4 M_LPB_00001 C2 C3 SING 5 M_LPB_00001 C2 H21 SING 6 M_LPB_00001 C2 H22 SING 7 M_LPB_00001 C3 C4 SING 8 M_LPB_00001 C3 H31 SING 9 M_LPB_00001 C3 H32 SING 10 M_LPB_00001 C4 C5 SING 11 M_LPB_00001 C4 H41 SING 12 M_LPB_00001 C4 H42 SING 13 M_LPB_00001 C5 C6 SING 14 M_LPB_00001 C5 H51 SING 15 M_LPB_00001 C5 H52 SING 16 M_LPB_00001 C6 C7 SING 17 M_LPB_00001 C6 S6 SING 18 M_LPB_00001 C6 H6 SING 19 M_LPB_00001 C7 C8 SING 20 M_LPB_00001 C7 H71 SING 21 M_LPB_00001 C7 H72 SING 22 M_LPB_00001 C8 S8 SING 23 M_LPB_00001 C8 H81 SING 24 M_LPB_00001 C8 H82 SING 25 M_LPB_00001 S8 S6 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LPB_00001 SMILES 'C1CSSC1CCCCC(=O)O' M_LPB_00001 SMILES_CANONICAL 'C1CSS[C@H]1CCCCC(=O)O' M_LPB_00001 InChI 'InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1' M_LPB_00001 InChIKey AGBQKNBQESQNJD-ZETCQYMHSA-N # _pdbx_chem_comp_model_audit.model_id M_LPB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LQZ_00001 # _pdbx_chem_comp_model.id M_LQZ_00001 _pdbx_chem_comp_model.comp_id LQZ # _pdbx_chem_comp_model_reference.model_id M_LQZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUSWIE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LQZ_00001 experiment_temperature 295.0 M_LQZ_00001 publication_doi None M_LQZ_00001 r_factor 3.2 M_LQZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LQZ_00001 C C 0 7.693 5.689 4.185 1 M_LQZ_00001 N N 0 9.582 5.840 2.648 2 M_LQZ_00001 O O 0 7.392 6.823 3.801 3 M_LQZ_00001 CA C 0 8.755 4.899 3.479 4 M_LQZ_00001 CAA C 0 10.444 7.115 4.656 5 M_LQZ_00001 CAB C 0 10.682 6.035 0.361 6 M_LQZ_00001 CAC C 0 7.623 5.497 8.002 7 M_LQZ_00001 CAD C 0 4.477 5.681 3.988 8 M_LQZ_00001 CAF C 0 4.253 7.252 7.436 9 M_LQZ_00001 CAG C 0 5.404 6.791 8.035 10 M_LQZ_00001 CAH C 0 3.976 6.904 6.132 11 M_LQZ_00001 CAI C 0 10.812 6.336 3.402 12 M_LQZ_00001 CAJ C 0 10.023 5.116 1.371 13 M_LQZ_00001 NAL N 0 7.058 5.061 5.206 14 M_LQZ_00001 CAN C 0 6.330 6.023 7.316 15 M_LQZ_00001 CAO C 0 4.841 6.115 5.369 16 M_LQZ_00001 CAP C 0 6.033 5.729 5.976 17 M_LQZ_00001 HA H 0 9.252 4.439 4.067 18 M_LQZ_00001 HAA H 0 8.413 4.316 2.960 19 M_LQZ_00001 HAAA H 0 9.721 6.518 5.538 20 M_LQZ_00001 HAAB H 0 10.098 7.980 4.425 21 M_LQZ_00001 HAAC H 0 11.089 7.492 4.901 22 M_LQZ_00001 HAB H 0 10.837 5.528 -0.345 23 M_LQZ_00001 HABA H 0 10.041 6.791 0.128 24 M_LQZ_00001 HABB H 0 11.512 6.278 0.762 25 M_LQZ_00001 HAC H 0 8.324 5.826 7.431 26 M_LQZ_00001 HACA H 0 7.572 4.406 7.891 27 M_LQZ_00001 HACB H 0 7.689 5.894 8.881 28 M_LQZ_00001 HAD H 0 4.500 6.495 3.543 29 M_LQZ_00001 HADA H 0 3.876 5.324 4.165 30 M_LQZ_00001 HADB H 0 4.990 4.984 3.602 31 M_LQZ_00001 HAF H 0 3.509 7.801 8.083 32 M_LQZ_00001 HAG H 0 5.657 7.002 9.078 33 M_LQZ_00001 HAH H 0 3.069 7.319 5.763 34 M_LQZ_00001 HAI H 0 11.364 6.939 2.757 35 M_LQZ_00001 HAIA H 0 11.366 5.472 3.602 36 M_LQZ_00001 HAJ H 0 9.251 4.887 0.959 37 M_LQZ_00001 HAJA H 0 10.587 4.311 1.760 38 M_LQZ_00001 HNAL H 0 7.387 4.169 5.487 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LQZ_00001 C O DOUB 1 M_LQZ_00001 C CA SING 2 M_LQZ_00001 C NAL SING 3 M_LQZ_00001 N CA SING 4 M_LQZ_00001 N CAI SING 5 M_LQZ_00001 N CAJ SING 6 M_LQZ_00001 CAA CAI SING 7 M_LQZ_00001 CAB CAJ SING 8 M_LQZ_00001 CAC CAN SING 9 M_LQZ_00001 CAD CAO SING 10 M_LQZ_00001 CAF CAG DOUB 11 M_LQZ_00001 CAF CAH SING 12 M_LQZ_00001 CAG CAN SING 13 M_LQZ_00001 CAH CAO DOUB 14 M_LQZ_00001 NAL CAP SING 15 M_LQZ_00001 CAN CAP DOUB 16 M_LQZ_00001 CAO CAP SING 17 M_LQZ_00001 CA HA SING 18 M_LQZ_00001 CA HAA SING 19 M_LQZ_00001 CAA HAAA SING 20 M_LQZ_00001 CAA HAAB SING 21 M_LQZ_00001 CAA HAAC SING 22 M_LQZ_00001 CAB HAB SING 23 M_LQZ_00001 CAB HABA SING 24 M_LQZ_00001 CAB HABB SING 25 M_LQZ_00001 CAC HAC SING 26 M_LQZ_00001 CAC HACA SING 27 M_LQZ_00001 CAC HACB SING 28 M_LQZ_00001 CAD HAD SING 29 M_LQZ_00001 CAD HADA SING 30 M_LQZ_00001 CAD HADB SING 31 M_LQZ_00001 CAF HAF SING 32 M_LQZ_00001 CAG HAG SING 33 M_LQZ_00001 CAH HAH SING 34 M_LQZ_00001 CAI HAI SING 35 M_LQZ_00001 CAI HAIA SING 36 M_LQZ_00001 CAJ HAJ SING 37 M_LQZ_00001 CAJ HAJA SING 38 M_LQZ_00001 NAL HNAL SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LQZ_00001 SMILES 'CCN(CC)CC(=O)Nc1c(cccc1C)C' M_LQZ_00001 SMILES_CANONICAL 'CCN(CC)CC(=O)Nc1c(cccc1C)C' M_LQZ_00001 InChI ;InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) ; M_LQZ_00001 InChIKey NNJVILVZKWQKPM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LQZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LSA_00001 # _pdbx_chem_comp_model.id M_LSA_00001 _pdbx_chem_comp_model.comp_id LSA # _pdbx_chem_comp_model_reference.model_id M_LSA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RABBED # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LSA_00001 experiment_temperature 100.0 M_LSA_00001 publication_doi 10.1016/j.molstruc.2010.06.043 M_LSA_00001 r_factor 3.08 M_LSA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LSA_00001 C4 C 0 21.765 4.690 13.093 1 M_LSA_00001 C5 C 0 21.073 3.973 14.069 2 M_LSA_00001 C6 C 0 19.710 3.831 13.867 3 M_LSA_00001 C7 C 0 17.582 4.058 12.790 4 M_LSA_00001 C3 C 0 21.125 5.227 11.993 5 M_LSA_00001 S10 S 0 18.571 3.013 14.929 6 M_LSA_00001 N9 N 0 17.298 3.336 13.941 7 M_LSA_00001 O8 O 0 16.762 4.387 11.967 8 M_LSA_00001 C1 C 0 19.052 4.352 12.771 9 M_LSA_00001 C2 C 0 19.747 5.071 11.814 10 M_LSA_00001 O12 O 0 18.432 3.705 16.175 11 M_LSA_00001 O11 O 0 18.810 1.602 15.000 12 M_LSA_00001 H4 H 0 22.661 4.746 13.177 13 M_LSA_00001 H5 H 0 21.489 3.626 14.836 14 M_LSA_00001 H3 H 0 21.591 5.726 11.355 15 M_LSA_00001 HN9 H 0 16.423 3.090 14.201 16 M_LSA_00001 H2 H 0 19.301 5.468 11.074 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LSA_00001 C4 C5 DOUB 1 M_LSA_00001 C4 C3 SING 2 M_LSA_00001 C4 H4 SING 3 M_LSA_00001 C5 C6 SING 4 M_LSA_00001 C5 H5 SING 5 M_LSA_00001 C6 S10 SING 6 M_LSA_00001 C6 C1 DOUB 7 M_LSA_00001 C7 N9 SING 8 M_LSA_00001 C7 O8 DOUB 9 M_LSA_00001 C7 C1 SING 10 M_LSA_00001 C3 C2 DOUB 11 M_LSA_00001 C3 H3 SING 12 M_LSA_00001 S10 N9 SING 13 M_LSA_00001 S10 O12 DOUB 14 M_LSA_00001 S10 O11 DOUB 15 M_LSA_00001 N9 HN9 SING 16 M_LSA_00001 C1 C2 SING 17 M_LSA_00001 C2 H2 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LSA_00001 SMILES 'c1ccc2c(c1)C(=O)NS2(=O)=O' M_LSA_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)NS2(=O)=O' M_LSA_00001 InChI 'InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)' M_LSA_00001 InChIKey CVHZOJJKTDOEJC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LSA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LTM_00001 # _pdbx_chem_comp_model.id M_LTM_00001 _pdbx_chem_comp_model.comp_id LTM # _pdbx_chem_comp_model_reference.model_id M_LTM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PUHDAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LTM_00001 experiment_temperature 153.0 M_LTM_00001 publication_doi 10.1002/hlca.19980810508 M_LTM_00001 r_factor 4.66 M_LTM_00001 all_atoms_have_sites Y M_LTM_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LTM_00001 O7 O 0 8.267 3.504 1.949 1 M_LTM_00001 C7 C 0 7.348 3.519 2.786 2 M_LTM_00001 C8 C 0 7.617 3.628 4.271 3 M_LTM_00001 N2 N 0 6.063 3.447 2.418 4 M_LTM_00001 C2 C 0 5.669 3.484 1.011 5 M_LTM_00001 C3 C 0 5.957 2.171 0.268 6 M_LTM_00001 O3 O 0 5.172 1.160 0.867 7 M_LTM_00001 C4 C 0 5.557 2.388 -1.202 8 M_LTM_00001 O4 O 0 5.622 1.177 -1.952 9 M_LTM_00001 C5 C 0 6.419 3.470 -1.838 10 M_LTM_00001 C6 C 0 5.611 3.730 -3.174 11 M_LTM_00001 O6 O 0 6.479 4.495 -4.000 12 M_LTM_00001 N5 N 0 6.584 4.628 -0.958 13 M_LTM_00001 C1 C 0 6.271 4.721 0.347 14 M_LTM_00001 O1 O 0 6.413 5.768 0.983 15 M_LTM_00001 H81C H 0 8.197 4.305 4.462 16 M_LTM_00001 H82C H 0 6.827 3.743 4.736 17 M_LTM_00001 H83C H 0 8.026 2.751 4.570 18 M_LTM_00001 H2 H 0 5.433 3.574 3.000 19 M_LTM_00001 HA H 0 4.672 3.623 1.022 20 M_LTM_00001 H3 H 0 6.909 1.892 0.324 21 M_LTM_00001 HB H 0 5.579 0.427 0.823 22 M_LTM_00001 H4 H 0 4.679 2.751 -1.205 23 M_LTM_00001 HC H 0 6.368 0.985 -2.036 24 M_LTM_00001 H5 H 0 7.365 3.138 -2.044 25 M_LTM_00001 H61C H 0 5.375 2.870 -3.614 26 M_LTM_00001 H62C H 0 4.772 4.228 -2.983 27 M_LTM_00001 HD H 0 6.872 5.276 -1.371 28 M_LTM_00001 H6 H 0 5.750 4.749 -4.412 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LTM_00001 O7 C7 DOUB 1 M_LTM_00001 C7 C8 SING 2 M_LTM_00001 C7 N2 SING 3 M_LTM_00001 N2 C2 SING 4 M_LTM_00001 C2 C3 SING 5 M_LTM_00001 C2 C1 SING 6 M_LTM_00001 C3 O3 SING 7 M_LTM_00001 C3 C4 SING 8 M_LTM_00001 C4 O4 SING 9 M_LTM_00001 C4 C5 SING 10 M_LTM_00001 C5 C6 SING 11 M_LTM_00001 C5 N5 SING 12 M_LTM_00001 C6 O6 SING 13 M_LTM_00001 N5 C1 SING 14 M_LTM_00001 C1 O1 DOUB 15 M_LTM_00001 C8 H81C SING 16 M_LTM_00001 C8 H82C SING 17 M_LTM_00001 C8 H83C SING 18 M_LTM_00001 N2 H2 SING 19 M_LTM_00001 C2 HA SING 20 M_LTM_00001 C3 H3 SING 21 M_LTM_00001 O3 HB SING 22 M_LTM_00001 C4 H4 SING 23 M_LTM_00001 O4 HC SING 24 M_LTM_00001 C5 H5 SING 25 M_LTM_00001 C6 H61C SING 26 M_LTM_00001 C6 H62C SING 27 M_LTM_00001 N5 HD SING 28 M_LTM_00001 O6 H6 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LTM_00001 SMILES 'CC(=O)NC1C(C(C(NC1=O)CO)O)O' M_LTM_00001 SMILES_CANONICAL 'CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](NC1=O)CO)O)O' M_LTM_00001 InChI ;InChI=1S/C8H14N2O5/c1-3(12)9-5-7(14)6(13)4(2-11)10-8(5)15/h4-7,11,13-14H,2H2,1H3,(H,9,12)(H,10,15)/t4-,5-,6-,7-/m1/s1 ; M_LTM_00001 InChIKey DLGBPZFGIMUEIM-DBRKOABJSA-N # _pdbx_chem_comp_model_audit.model_id M_LTM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LU2_00001 # _pdbx_chem_comp_model.id M_LU2_00001 _pdbx_chem_comp_model.comp_id LU2 # _pdbx_chem_comp_model_reference.model_id M_LU2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZIKPUG01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LU2_00001 experiment_temperature 102.0 M_LU2_00001 publication_doi 10.1039/C3CE41285G M_LU2_00001 r_factor 3.94 M_LU2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LU2_00001 C1 C 0 -1.494 1.613 11.519 1 M_LU2_00001 O1 O 0 -2.782 1.021 9.667 2 M_LU2_00001 C2 C 0 -2.367 1.990 10.503 3 M_LU2_00001 O2 O 0 -2.818 5.538 11.178 4 M_LU2_00001 C3 C 0 -2.794 3.320 10.374 5 M_LU2_00001 O3 O 0 -1.360 6.081 13.257 6 M_LU2_00001 C4 C 0 -2.365 4.266 11.276 7 M_LU2_00001 O4 O 0 -0.176 2.174 13.364 8 M_LU2_00001 C5 C 0 -1.464 3.917 12.311 9 M_LU2_00001 O5 O 0 2.928 -0.794 15.759 10 M_LU2_00001 C6 C 0 -1.054 2.582 12.386 11 M_LU2_00001 O6 O 0 3.702 0.556 17.971 12 M_LU2_00001 C7 C 0 -0.978 4.870 13.280 13 M_LU2_00001 C8 C 0 -0.066 4.367 14.250 14 M_LU2_00001 C9 C 0 0.296 3.063 14.282 15 M_LU2_00001 C10 C 0 1.195 2.418 15.239 16 M_LU2_00001 C11 C 0 1.604 1.097 15.033 17 M_LU2_00001 C12 C 0 2.448 0.481 15.927 18 M_LU2_00001 C13 C 0 2.878 1.157 17.067 19 M_LU2_00001 C14 C 0 2.475 2.460 17.287 20 M_LU2_00001 C15 C 0 1.656 3.093 16.378 21 M_LU2_00001 H1 H 0 -1.211 0.710 11.610 22 M_LU2_00001 HO1 H 0 -3.314 1.347 9.104 23 M_LU2_00001 HO2 H 0 -2.470 6.006 11.783 24 M_LU2_00001 H3 H 0 -3.378 3.567 9.666 25 M_LU2_00001 HO5 H 0 2.750 -1.059 14.982 26 M_LU2_00001 HO6 H 0 3.906 -0.212 17.698 27 M_LU2_00001 H8 H 0 0.298 4.963 14.894 28 M_LU2_00001 H11 H 0 1.297 0.622 14.271 29 M_LU2_00001 H14 H 0 2.764 2.920 18.066 30 M_LU2_00001 H15 H 0 1.401 3.997 16.525 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LU2_00001 C1 C2 DOUB 1 M_LU2_00001 C1 C6 SING 2 M_LU2_00001 C1 H1 SING 3 M_LU2_00001 O1 C2 SING 4 M_LU2_00001 O1 HO1 SING 5 M_LU2_00001 C2 C3 SING 6 M_LU2_00001 C4 O2 SING 7 M_LU2_00001 O2 HO2 SING 8 M_LU2_00001 C3 C4 DOUB 9 M_LU2_00001 C3 H3 SING 10 M_LU2_00001 C7 O3 DOUB 11 M_LU2_00001 C5 C4 SING 12 M_LU2_00001 O4 C6 SING 13 M_LU2_00001 O4 C9 SING 14 M_LU2_00001 C6 C5 DOUB 15 M_LU2_00001 C5 C7 SING 16 M_LU2_00001 C12 O5 SING 17 M_LU2_00001 O5 HO5 SING 18 M_LU2_00001 O6 C13 SING 19 M_LU2_00001 O6 HO6 SING 20 M_LU2_00001 C8 C7 SING 21 M_LU2_00001 C9 C8 DOUB 22 M_LU2_00001 C8 H8 SING 23 M_LU2_00001 C10 C9 SING 24 M_LU2_00001 C15 C10 DOUB 25 M_LU2_00001 C10 C11 SING 26 M_LU2_00001 C12 C11 DOUB 27 M_LU2_00001 C11 H11 SING 28 M_LU2_00001 C13 C12 SING 29 M_LU2_00001 C14 C13 DOUB 30 M_LU2_00001 C14 C15 SING 31 M_LU2_00001 C14 H14 SING 32 M_LU2_00001 C15 H15 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LU2_00001 SMILES 'c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O' M_LU2_00001 SMILES_CANONICAL 'c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O' M_LU2_00001 InChI ;InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H ; M_LU2_00001 InChIKey IQPNAANSBPBGFQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LU2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LUM_00001 # _pdbx_chem_comp_model.id M_LUM_00001 _pdbx_chem_comp_model.comp_id LUM # _pdbx_chem_comp_model_reference.model_id M_LUM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FISLID # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LUM_00001 experiment_temperature 100.0 M_LUM_00001 publication_doi 10.1021/jp045550o M_LUM_00001 r_factor 4.71 M_LUM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LUM_00001 N1 N 0 -0.530 4.536 8.803 1 M_LUM_00001 C2 C 0 -0.470 5.075 7.540 2 M_LUM_00001 C10 C 0 0.393 3.652 9.313 3 M_LUM_00001 O2 O 0 -1.290 5.866 7.105 4 M_LUM_00001 N3 N 0 0.585 4.651 6.762 5 M_LUM_00001 C4 C 0 1.562 3.772 7.128 6 M_LUM_00001 O4 O 0 2.485 3.458 6.380 7 M_LUM_00001 C4A C 0 1.474 3.237 8.504 8 M_LUM_00001 N5 N 0 2.398 2.391 8.923 9 M_LUM_00001 C5A C 0 2.261 1.909 10.162 10 M_LUM_00001 C6 C 0 3.230 0.987 10.682 11 M_LUM_00001 C9A C 0 1.161 2.304 10.976 12 M_LUM_00001 C7 C 0 3.105 0.462 11.944 13 M_LUM_00001 C7M C 0 4.122 -0.530 12.482 14 M_LUM_00001 C8 C 0 2.001 0.850 12.756 15 M_LUM_00001 C8M C 0 1.863 0.281 14.137 16 M_LUM_00001 C9 C 0 1.091 1.737 12.279 17 M_LUM_00001 N10 N 0 0.223 3.210 10.548 18 M_LUM_00001 HN1 H 0 -1.202 4.772 9.320 19 M_LUM_00001 HN3 H 0 0.634 4.981 5.948 20 M_LUM_00001 HC6 H 0 3.970 0.734 10.144 21 M_LUM_00001 H7M1 H 0 4.824 -0.674 11.813 22 M_LUM_00001 H7M2 H 0 4.522 -0.175 13.303 23 M_LUM_00001 H7M3 H 0 3.677 -1.381 12.677 24 M_LUM_00001 H8M1 H 0 1.107 0.707 14.592 25 M_LUM_00001 H8M2 H 0 2.686 0.448 14.644 26 M_LUM_00001 H8M3 H 0 1.707 -0.684 14.078 27 M_LUM_00001 HC9 H 0 0.371 1.991 12.844 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LUM_00001 N1 C2 SING 1 M_LUM_00001 N1 C10 SING 2 M_LUM_00001 N1 HN1 SING 3 M_LUM_00001 C2 O2 DOUB 4 M_LUM_00001 C2 N3 SING 5 M_LUM_00001 C10 C4A DOUB 6 M_LUM_00001 C10 N10 SING 7 M_LUM_00001 N3 C4 SING 8 M_LUM_00001 N3 HN3 SING 9 M_LUM_00001 C4 O4 DOUB 10 M_LUM_00001 C4 C4A SING 11 M_LUM_00001 C4A N5 SING 12 M_LUM_00001 N5 C5A DOUB 13 M_LUM_00001 C5A C6 SING 14 M_LUM_00001 C5A C9A SING 15 M_LUM_00001 C6 C7 DOUB 16 M_LUM_00001 C6 HC6 SING 17 M_LUM_00001 C9A C9 SING 18 M_LUM_00001 C9A N10 DOUB 19 M_LUM_00001 C7 C7M SING 20 M_LUM_00001 C7 C8 SING 21 M_LUM_00001 C7M H7M1 SING 22 M_LUM_00001 C7M H7M2 SING 23 M_LUM_00001 C7M H7M3 SING 24 M_LUM_00001 C8 C8M SING 25 M_LUM_00001 C8 C9 DOUB 26 M_LUM_00001 C8M H8M1 SING 27 M_LUM_00001 C8M H8M2 SING 28 M_LUM_00001 C8M H8M3 SING 29 M_LUM_00001 C9 HC9 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LUM_00001 SMILES 'Cc1cc2c(cc1C)nc3c(n2)c(=O)[nH]c(=O)[nH]3' M_LUM_00001 SMILES_CANONICAL 'Cc1cc2c(cc1C)nc3c(n2)c(=O)[nH]c(=O)[nH]3' M_LUM_00001 InChI ;InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) ; M_LUM_00001 InChIKey ZJTJUVIJVLLGSP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LUM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LUZ_00001 # _pdbx_chem_comp_model.id M_LUZ_00001 _pdbx_chem_comp_model.comp_id LUZ # _pdbx_chem_comp_model_reference.model_id M_LUZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUMAZH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LUZ_00001 experiment_temperature 295.0 M_LUZ_00001 publication_doi 10.1107/S0567740872002985 M_LUZ_00001 r_factor 4.3 M_LUZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LUZ_00001 N1 N 0 -7.676 4.126 1.316 1 M_LUZ_00001 C2 C 0 -6.326 4.280 1.315 2 M_LUZ_00001 C10 C 0 -8.292 2.904 1.375 3 M_LUZ_00001 O2 O 0 -5.800 5.391 1.243 4 M_LUZ_00001 N3 N 0 -5.579 3.128 1.376 5 M_LUZ_00001 C4 C 0 -6.058 1.839 1.491 6 M_LUZ_00001 O4 O 0 -5.303 0.891 1.578 7 M_LUZ_00001 C4A C 0 -7.524 1.739 1.484 8 M_LUZ_00001 N5 N 0 -8.094 0.534 1.557 9 M_LUZ_00001 C5A C 0 -9.410 0.504 1.518 10 M_LUZ_00001 C9A C 0 -10.166 1.654 1.396 11 M_LUZ_00001 N10 N 0 -9.625 2.871 1.325 12 M_LUZ_00001 HN1 H 0 -8.116 4.807 1.279 13 M_LUZ_00001 HN3 H 0 -4.628 3.155 1.375 14 M_LUZ_00001 H5A H 0 -9.825 -0.284 1.568 15 M_LUZ_00001 H9A H 0 -11.060 1.652 1.324 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LUZ_00001 N1 C2 SING 1 M_LUZ_00001 N1 C10 SING 2 M_LUZ_00001 C2 O2 DOUB 3 M_LUZ_00001 C2 N3 SING 4 M_LUZ_00001 C10 C4A DOUB 5 M_LUZ_00001 C10 N10 SING 6 M_LUZ_00001 N3 C4 SING 7 M_LUZ_00001 C4 O4 DOUB 8 M_LUZ_00001 C4 C4A SING 9 M_LUZ_00001 C4A N5 SING 10 M_LUZ_00001 N5 C5A DOUB 11 M_LUZ_00001 C5A C9A SING 12 M_LUZ_00001 C9A N10 DOUB 13 M_LUZ_00001 N1 HN1 SING 14 M_LUZ_00001 N3 HN3 SING 15 M_LUZ_00001 C5A H5A SING 16 M_LUZ_00001 C9A H9A SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LUZ_00001 SMILES 'c1cnc2c(n1)c(=O)[nH]c(=O)[nH]2' M_LUZ_00001 SMILES_CANONICAL 'c1cnc2c(n1)c(=O)[nH]c(=O)[nH]2' M_LUZ_00001 InChI 'InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)' M_LUZ_00001 InChIKey UYEUUXMDVNYCAM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LUZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LVY_00001 # _pdbx_chem_comp_model.id M_LVY_00001 _pdbx_chem_comp_model.comp_id LVY # _pdbx_chem_comp_model_reference.model_id M_LVY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AJISIW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LVY_00001 experiment_temperature 294.0 M_LVY_00001 publication_doi 10.1107/S0108270109033642 M_LVY_00001 r_factor 3.62 M_LVY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LVY_00001 C1 C 0 0.328 15.717 9.829 1 M_LVY_00001 C2 C 0 1.676 16.414 9.706 2 M_LVY_00001 C3 C 0 2.659 15.459 9.057 3 M_LVY_00001 C4 C 0 2.662 14.090 9.655 4 M_LVY_00001 N5 N 0 1.618 13.751 10.482 5 M_LVY_00001 C6 C 0 0.470 14.489 10.709 6 M_LVY_00001 C7 C 0 -2.640 17.848 10.156 7 M_LVY_00001 C8 C 0 -2.071 18.076 11.393 8 M_LVY_00001 C9 C 0 -0.812 17.281 11.531 9 M_LVY_00001 N10 N 0 -0.755 16.579 10.251 10 M_LVY_00001 C11 C 0 -1.783 16.903 9.422 11 M_LVY_00001 C12 C 0 -4.423 19.304 10.668 12 M_LVY_00001 C13 C 0 -3.866 19.539 11.911 13 M_LVY_00001 C14 C 0 -2.667 18.941 12.319 14 M_LVY_00001 C15 C 0 -3.822 18.455 9.753 15 M_LVY_00001 O16 O 0 -1.916 16.497 8.264 16 M_LVY_00001 N17 N 0 -2.071 19.219 13.523 17 M_LVY_00001 O18 O 0 -0.348 14.132 11.517 18 M_LVY_00001 O19 O 0 3.553 13.294 9.434 19 M_LVY_00001 H1 H 0 0.097 15.396 8.933 20 M_LVY_00001 H21C H 0 1.996 16.673 10.585 21 M_LVY_00001 H22C H 0 1.586 17.215 9.166 22 M_LVY_00001 H31C H 0 2.446 15.387 8.113 23 M_LVY_00001 H32C H 0 3.551 15.833 9.130 24 M_LVY_00001 H5 H 0 1.676 12.965 10.900 25 M_LVY_00001 H15 H 0 -4.191 18.300 8.913 26 M_LVY_00001 H91 H 0 -0.866 16.658 12.273 27 M_LVY_00001 H92 H 0 -0.041 17.857 11.652 28 M_LVY_00001 H12 H 0 -5.220 19.724 10.441 29 M_LVY_00001 H13 H 0 -4.303 20.114 12.497 30 M_LVY_00001 H171 H 0 -2.588 19.637 14.131 31 M_LVY_00001 H172 H 0 -1.530 18.588 13.886 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LVY_00001 C1 C2 SING 1 M_LVY_00001 C1 C6 SING 2 M_LVY_00001 C1 N10 SING 3 M_LVY_00001 C2 C3 SING 4 M_LVY_00001 C3 C4 SING 5 M_LVY_00001 C4 N5 SING 6 M_LVY_00001 C4 O19 DOUB 7 M_LVY_00001 N5 C6 SING 8 M_LVY_00001 C6 O18 DOUB 9 M_LVY_00001 C7 C8 SING 10 M_LVY_00001 C7 C11 SING 11 M_LVY_00001 C7 C15 DOUB 12 M_LVY_00001 C8 C9 SING 13 M_LVY_00001 C8 C14 DOUB 14 M_LVY_00001 C9 N10 SING 15 M_LVY_00001 N10 C11 SING 16 M_LVY_00001 C11 O16 DOUB 17 M_LVY_00001 C12 C13 DOUB 18 M_LVY_00001 C12 C15 SING 19 M_LVY_00001 C13 C14 SING 20 M_LVY_00001 C14 N17 SING 21 M_LVY_00001 C1 H1 SING 22 M_LVY_00001 C2 H21C SING 23 M_LVY_00001 C2 H22C SING 24 M_LVY_00001 C3 H31C SING 25 M_LVY_00001 C3 H32C SING 26 M_LVY_00001 N5 H5 SING 27 M_LVY_00001 C15 H15 SING 28 M_LVY_00001 C9 H91 SING 29 M_LVY_00001 C9 H92 SING 30 M_LVY_00001 C12 H12 SING 31 M_LVY_00001 C13 H13 SING 32 M_LVY_00001 N17 H171 SING 33 M_LVY_00001 N17 H172 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LVY_00001 SMILES 'c1cc2c(c(c1)N)CN(C2=O)C3CCC(=O)NC3=O' M_LVY_00001 SMILES_CANONICAL 'c1cc2c(c(c1)N)CN(C2=O)[C@H]3CCC(=O)NC3=O' M_LVY_00001 InChI ;InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1 ; M_LVY_00001 InChIKey GOTYRUGSSMKFNF-JTQLQIEISA-N # _pdbx_chem_comp_model_audit.model_id M_LVY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LXN_00001 # _pdbx_chem_comp_model.id M_LXN_00001 _pdbx_chem_comp_model.comp_id LXN # _pdbx_chem_comp_model_reference.model_id M_LXN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ALOXAN11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LXN_00001 experiment_temperature 42.0 M_LXN_00001 publication_doi 10.1107/S0108768185001732 M_LXN_00001 r_factor 2.9 M_LXN_00001 all_atoms_have_sites Y M_LXN_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LXN_00001 OAB O 0 0.368 2.843 1.614 1 M_LXN_00001 CAH C 0 0.511 1.877 0.893 2 M_LXN_00001 CAJ C 0 1.748 1.748 0.000 3 M_LXN_00001 OAD O 0 2.595 2.595 0.000 4 M_LXN_00001 CAI C 0 1.877 0.511 -0.893 5 M_LXN_00001 OAC O 0 2.843 0.368 -1.614 6 M_LXN_00001 NAF N 0 0.850 -0.385 -0.806 7 M_LXN_00001 CAG C 0 -0.273 -0.273 0.000 8 M_LXN_00001 OAA O 0 -1.131 -1.131 0.000 9 M_LXN_00001 NAE N 0 -0.385 0.850 0.806 10 M_LXN_00001 HAE H 0 -1.189 0.867 1.435 11 M_LXN_00001 HAF H 0 0.867 -1.189 -1.435 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LXN_00001 OAB CAH DOUB 1 M_LXN_00001 CAH CAJ SING 2 M_LXN_00001 CAH NAE SING 3 M_LXN_00001 CAJ OAD DOUB 4 M_LXN_00001 CAJ CAI SING 5 M_LXN_00001 CAI OAC DOUB 6 M_LXN_00001 CAI NAF SING 7 M_LXN_00001 NAF CAG SING 8 M_LXN_00001 CAG OAA DOUB 9 M_LXN_00001 CAG NAE SING 10 M_LXN_00001 NAE HAE SING 11 M_LXN_00001 NAF HAF SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LXN_00001 SMILES 'C1(=O)C(=O)NC(=O)NC1=O' M_LXN_00001 SMILES_CANONICAL 'C1(=O)C(=O)NC(=O)NC1=O' M_LXN_00001 InChI 'InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)' M_LXN_00001 InChIKey HIMXGTXNXJYFGB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LXN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LYT_00001 # _pdbx_chem_comp_model.id M_LYT_00001 _pdbx_chem_comp_model.comp_id LYT # _pdbx_chem_comp_model_reference.model_id M_LYT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QOBHIA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LYT_00001 experiment_temperature 150.0 M_LYT_00001 publication_doi 10.1039/C3CE42639D M_LYT_00001 r_factor 4.71 M_LYT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LYT_00001 C1 C 0 18.164 1.500 1.007 1 M_LYT_00001 N N 0 19.497 2.101 1.090 2 M_LYT_00001 C2 C 0 17.138 2.026 2.004 3 M_LYT_00001 C3 C 0 15.776 1.369 1.870 4 M_LYT_00001 C4 C 0 14.752 1.897 2.865 5 M_LYT_00001 H11 H 0 17.826 1.638 0.096 6 M_LYT_00001 H12 H 0 18.254 0.532 1.127 7 M_LYT_00001 HN1 H 0 19.818 1.993 1.911 8 M_LYT_00001 HN2 H 0 19.457 2.964 0.981 9 M_LYT_00001 H21 H 0 17.485 1.884 2.929 10 M_LYT_00001 H22 H 0 17.046 2.992 1.865 11 M_LYT_00001 H31 H 0 15.447 1.506 0.958 12 M_LYT_00001 H32 H 0 15.878 0.411 1.968 13 M_LYT_00001 H41 H 0 15.094 1.779 3.788 14 M_LYT_00001 H42 H 0 14.601 2.836 2.727 15 M_LYT_00001 H43 H 0 13.888 1.430 2.767 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LYT_00001 C1 N SING 1 M_LYT_00001 C1 C2 SING 2 M_LYT_00001 C1 H11 SING 3 M_LYT_00001 C1 H12 SING 4 M_LYT_00001 N HN1 SING 5 M_LYT_00001 N HN2 SING 6 M_LYT_00001 C2 C3 SING 7 M_LYT_00001 C2 H21 SING 8 M_LYT_00001 C2 H22 SING 9 M_LYT_00001 C3 C4 SING 10 M_LYT_00001 C3 H31 SING 11 M_LYT_00001 C3 H32 SING 12 M_LYT_00001 C4 H41 SING 13 M_LYT_00001 C4 H42 SING 14 M_LYT_00001 C4 H43 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LYT_00001 SMILES CCCCN M_LYT_00001 SMILES_CANONICAL CCCCN M_LYT_00001 InChI InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3 M_LYT_00001 InChIKey HQABUPZFAYXKJW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LYT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_LZ1_00001 # _pdbx_chem_comp_model.id M_LZ1_00001 _pdbx_chem_comp_model.comp_id LZ1 # _pdbx_chem_comp_model_reference.model_id M_LZ1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code INDAZL02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_LZ1_00001 experiment_temperature 110.0 M_LZ1_00001 publication_doi 10.1039/c2nj20820b M_LZ1_00001 r_factor 4.75 M_LZ1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_LZ1_00001 C1 C 0 3.627 5.290 3.994 1 M_LZ1_00001 C2 C 0 4.165 4.067 3.565 2 M_LZ1_00001 C3 C 0 4.054 3.695 2.196 3 M_LZ1_00001 C4 C 0 3.399 4.545 1.348 4 M_LZ1_00001 C5 C 0 2.882 5.784 1.810 5 M_LZ1_00001 C6 C 0 2.999 6.173 3.106 6 M_LZ1_00001 N N 0 3.804 5.343 5.336 7 M_LZ1_00001 C9 C 0 4.650 3.459 4.741 8 M_LZ1_00001 N2 N 0 4.422 4.213 5.803 9 M_LZ1_00001 H6 H 0 2.628 7.013 3.401 10 M_LZ1_00001 H H 0 3.493 5.932 5.930 11 M_LZ1_00001 H3 H 0 4.310 2.891 1.751 12 M_LZ1_00001 H9 H 0 5.145 2.656 4.884 13 M_LZ1_00001 H4 H 0 3.281 4.311 0.416 14 M_LZ1_00001 H5 H 0 2.539 6.334 1.127 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_LZ1_00001 C1 C2 SING 1 M_LZ1_00001 C1 C6 DOUB 2 M_LZ1_00001 C1 N SING 3 M_LZ1_00001 C2 C3 DOUB 4 M_LZ1_00001 C2 C9 SING 5 M_LZ1_00001 C3 C4 SING 6 M_LZ1_00001 C4 C5 DOUB 7 M_LZ1_00001 C5 C6 SING 8 M_LZ1_00001 N N2 SING 9 M_LZ1_00001 C9 N2 DOUB 10 M_LZ1_00001 C6 H6 SING 11 M_LZ1_00001 N H SING 12 M_LZ1_00001 C3 H3 SING 13 M_LZ1_00001 C9 H9 SING 14 M_LZ1_00001 C4 H4 SING 15 M_LZ1_00001 C5 H5 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_LZ1_00001 SMILES 'c1ccc2c(c1)cn[nH]2' M_LZ1_00001 SMILES_CANONICAL 'c1ccc2c(c1)cn[nH]2' M_LZ1_00001 InChI 'InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)' M_LZ1_00001 InChIKey BAXOFTOLAUCFNW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_LZ1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_M2M_00001 # _pdbx_chem_comp_model.id M_M2M_00001 _pdbx_chem_comp_model.comp_id M2M # _pdbx_chem_comp_model_reference.model_id M_M2M_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TIYXEF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_M2M_00001 experiment_temperature 173.0 M_M2M_00001 publication_doi 10.1039/b714869k M_M2M_00001 r_factor 1.45 M_M2M_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_M2M_00001 C1 C 0 -5.533 1.722 8.218 1 M_M2M_00001 O1 O 0 -6.540 2.026 9.171 2 M_M2M_00001 C2 C 0 -7.001 3.358 9.000 3 M_M2M_00001 C3 C 0 -8.064 3.650 10.010 4 M_M2M_00001 O2 O 0 -7.519 3.567 11.324 5 M_M2M_00001 C4 C 0 -8.472 3.975 12.307 6 M_M2M_00001 C5 C 0 -7.931 3.620 13.660 7 M_M2M_00001 O3 O 0 -7.897 2.202 13.881 8 M_M2M_00001 C6 C 0 -9.155 1.674 14.304 9 M_M2M_00001 H11 H 0 -5.892 1.817 7.332 10 M_M2M_00001 H12 H 0 -4.793 2.325 8.330 11 M_M2M_00001 H13 H 0 -5.234 0.819 8.346 12 M_M2M_00001 H21 H 0 -7.358 3.470 8.106 13 M_M2M_00001 H22 H 0 -6.263 3.978 9.112 14 M_M2M_00001 H31 H 0 -8.423 4.538 9.860 15 M_M2M_00001 H32 H 0 -8.788 3.011 9.915 16 M_M2M_00001 H41 H 0 -9.318 3.523 12.159 17 M_M2M_00001 H42 H 0 -8.622 4.931 12.250 18 M_M2M_00001 H51 H 0 -8.483 4.034 14.342 19 M_M2M_00001 H52 H 0 -7.035 3.977 13.748 20 M_M2M_00001 H61 H 0 -9.414 2.089 15.130 21 M_M2M_00001 H62 H 0 -9.818 1.852 13.634 22 M_M2M_00001 H63 H 0 -9.076 0.726 14.433 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_M2M_00001 C1 O1 SING 1 M_M2M_00001 C1 H11 SING 2 M_M2M_00001 C1 H12 SING 3 M_M2M_00001 C1 H13 SING 4 M_M2M_00001 O1 C2 SING 5 M_M2M_00001 C2 C3 SING 6 M_M2M_00001 C2 H21 SING 7 M_M2M_00001 C2 H22 SING 8 M_M2M_00001 C3 O2 SING 9 M_M2M_00001 C3 H31 SING 10 M_M2M_00001 C3 H32 SING 11 M_M2M_00001 O2 C4 SING 12 M_M2M_00001 C4 C5 SING 13 M_M2M_00001 C4 H41 SING 14 M_M2M_00001 C4 H42 SING 15 M_M2M_00001 C5 O3 SING 16 M_M2M_00001 C5 H51 SING 17 M_M2M_00001 C5 H52 SING 18 M_M2M_00001 O3 C6 SING 19 M_M2M_00001 C6 H61 SING 20 M_M2M_00001 C6 H62 SING 21 M_M2M_00001 C6 H63 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_M2M_00001 SMILES COCCOCCOC M_M2M_00001 SMILES_CANONICAL COCCOCCOC M_M2M_00001 InChI InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 M_M2M_00001 InChIKey SBZXBUIDTXKZTM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_M2M_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_M3S_00001 # _pdbx_chem_comp_model.id M_M3S_00001 _pdbx_chem_comp_model.comp_id M3S # _pdbx_chem_comp_model_reference.model_id M_M3S_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACMEBZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_M3S_00001 experiment_temperature 295.0 M_M3S_00001 publication_doi 10.1107/S0567740881006729 M_M3S_00001 r_factor 3.2 M_M3S_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_M3S_00001 O12 O 0 0.340 1.623 6.808 1 M_M3S_00001 C11 C 0 1.279 2.261 7.168 2 M_M3S_00001 O1 O 0 1.702 3.374 6.516 3 M_M3S_00001 C2 C 0 0.972 3.793 5.398 4 M_M3S_00001 C7 C 0 1.366 3.305 4.164 5 M_M3S_00001 C1 C 0 2.408 2.222 4.056 6 M_M3S_00001 C6 C 0 0.750 3.851 3.047 7 M_M3S_00001 C5 C 0 -0.204 4.845 3.151 8 M_M3S_00001 C4 C 0 -0.587 5.289 4.392 9 M_M3S_00001 C3 C 0 -0.014 4.756 5.550 10 M_M3S_00001 C8 C 0 -0.495 5.232 6.868 11 M_M3S_00001 O10 O 0 -1.256 6.275 6.828 12 M_M3S_00001 O9 O 0 -0.212 4.662 7.932 13 M_M3S_00001 C13 C 0 2.146 1.981 8.349 14 M_M3S_00001 H1 H 0 3.283 2.411 4.655 15 M_M3S_00001 H1A H 0 1.926 1.322 4.399 16 M_M3S_00001 H1B H 0 2.689 2.118 3.018 17 M_M3S_00001 H6 H 0 1.030 3.592 2.114 18 M_M3S_00001 H5 H 0 -0.586 5.301 2.387 19 M_M3S_00001 H4 H 0 -1.260 5.898 4.501 20 M_M3S_00001 HO10 H 0 -1.685 6.483 7.724 21 M_M3S_00001 H13 H 0 3.182 1.872 8.082 22 M_M3S_00001 H13A H 0 2.036 2.855 8.968 23 M_M3S_00001 H13B H 0 1.820 1.112 8.900 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_M3S_00001 O12 C11 DOUB 1 M_M3S_00001 C11 O1 SING 2 M_M3S_00001 C11 C13 SING 3 M_M3S_00001 C2 O1 SING 4 M_M3S_00001 C3 C2 DOUB 5 M_M3S_00001 C2 C7 SING 6 M_M3S_00001 C6 C7 DOUB 7 M_M3S_00001 C7 C1 SING 8 M_M3S_00001 C1 H1 SING 9 M_M3S_00001 C1 H1A SING 10 M_M3S_00001 C1 H1B SING 11 M_M3S_00001 C5 C6 SING 12 M_M3S_00001 C6 H6 SING 13 M_M3S_00001 C4 C5 DOUB 14 M_M3S_00001 C5 H5 SING 15 M_M3S_00001 C4 C3 SING 16 M_M3S_00001 C4 H4 SING 17 M_M3S_00001 C8 C3 SING 18 M_M3S_00001 O9 C8 DOUB 19 M_M3S_00001 C8 O10 SING 20 M_M3S_00001 O10 HO10 SING 21 M_M3S_00001 C13 H13 SING 22 M_M3S_00001 C13 H13A SING 23 M_M3S_00001 C13 H13B SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_M3S_00001 SMILES 'Cc1cccc(c1OC(=O)C)C(=O)O' M_M3S_00001 SMILES_CANONICAL 'Cc1cccc(c1OC(=O)C)C(=O)O' M_M3S_00001 InChI 'InChI=1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)' M_M3S_00001 InChIKey XRBMKGUDDJPAMH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_M3S_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_M4A_00001 # _pdbx_chem_comp_model.id M_M4A_00001 _pdbx_chem_comp_model.comp_id M4A # _pdbx_chem_comp_model_reference.model_id M_M4A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LOBSOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_M4A_00001 experiment_temperature 298.0 M_M4A_00001 publication_doi 10.1107/S1600536808013093 M_M4A_00001 r_factor 3.2 M_M4A_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_M4A_00001 CAA C 0 -1.166 8.761 6.331 1 M_M4A_00001 NAB N 0 1.337 4.639 7.255 2 M_M4A_00001 CAC C 0 2.764 6.102 2.606 3 M_M4A_00001 CAD C 0 3.147 5.027 3.396 4 M_M4A_00001 CAE C 0 1.846 7.005 3.046 5 M_M4A_00001 CAF C 0 2.596 4.879 4.638 6 M_M4A_00001 CAG C 0 0.130 6.650 6.770 7 M_M4A_00001 NAH N 0 0.345 7.821 4.711 8 M_M4A_00001 CAI C 0 -0.194 7.702 5.913 9 M_M4A_00001 CAJ C 0 1.040 5.689 6.423 10 M_M4A_00001 CAK C 0 1.259 6.876 4.313 11 M_M4A_00001 CAL C 0 1.646 5.780 5.129 12 M_M4A_00001 HAA H 0 -1.181 9.460 5.670 13 M_M4A_00001 HAAA H 0 -0.897 9.127 7.177 14 M_M4A_00001 HAAB H 0 -2.042 8.378 6.410 15 M_M4A_00001 HNAB H 0 1.913 4.048 7.013 16 M_M4A_00001 HNAA H 0 0.947 4.573 8.018 17 M_M4A_00001 HAC H 0 3.142 6.208 1.763 18 M_M4A_00001 HAD H 0 3.772 4.416 3.082 19 M_M4A_00001 HAE H 0 1.604 7.717 2.499 20 M_M4A_00001 HAF H 0 2.860 4.161 5.169 21 M_M4A_00001 HAG H 0 -0.285 6.600 7.602 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_M4A_00001 CAA CAI SING 1 M_M4A_00001 NAB CAJ SING 2 M_M4A_00001 CAC CAD DOUB 3 M_M4A_00001 CAC CAE SING 4 M_M4A_00001 CAD CAF SING 5 M_M4A_00001 CAE CAK DOUB 6 M_M4A_00001 CAF CAL DOUB 7 M_M4A_00001 CAG CAI SING 8 M_M4A_00001 CAG CAJ DOUB 9 M_M4A_00001 NAH CAI DOUB 10 M_M4A_00001 NAH CAK SING 11 M_M4A_00001 CAJ CAL SING 12 M_M4A_00001 CAK CAL SING 13 M_M4A_00001 CAA HAA SING 14 M_M4A_00001 CAA HAAA SING 15 M_M4A_00001 CAA HAAB SING 16 M_M4A_00001 NAB HNAB SING 17 M_M4A_00001 NAB HNAA SING 18 M_M4A_00001 CAC HAC SING 19 M_M4A_00001 CAD HAD SING 20 M_M4A_00001 CAE HAE SING 21 M_M4A_00001 CAF HAF SING 22 M_M4A_00001 CAG HAG SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_M4A_00001 SMILES 'Cc1cc(c2ccccc2n1)N' M_M4A_00001 SMILES_CANONICAL 'Cc1cc(c2ccccc2n1)N' M_M4A_00001 InChI 'InChI=1S/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)' M_M4A_00001 InChIKey COCFIBRMFPWUDW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_M4A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_M4S_00001 # _pdbx_chem_comp_model.id M_M4S_00001 _pdbx_chem_comp_model.comp_id M4S # _pdbx_chem_comp_model_reference.model_id M_M4S_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IWEREI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_M4S_00001 experiment_temperature 100.0 M_M4S_00001 publication_doi 10.1021/cg200094x M_M4S_00001 r_factor 3.97 M_M4S_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_M4S_00001 C1 C 0 1.866 0.157 21.885 1 M_M4S_00001 N1 N 0 2.799 2.122 24.753 2 M_M4S_00001 O1 O 0 1.017 1.253 18.486 3 M_M4S_00001 S1 S 0 3.598 1.121 23.771 4 M_M4S_00001 C2 C 0 1.245 0.162 20.646 5 M_M4S_00001 O2 O 0 4.913 1.662 23.602 6 M_M4S_00001 C3 C 0 1.568 1.154 19.719 7 M_M4S_00001 O3 O 0 3.449 -0.199 24.330 8 M_M4S_00001 C4 C 0 2.504 2.142 20.045 9 M_M4S_00001 C5 C 0 2.810 1.127 22.195 10 M_M4S_00001 C6 C 0 0.206 0.155 18.042 11 M_M4S_00001 C7 C 0 3.127 2.127 21.273 12 M_M4S_00001 H1 H 0 1.649 -0.497 22.510 13 M_M4S_00001 HN1 H 0 2.939 2.893 24.507 14 M_M4S_00001 HN1A H 0 2.001 1.823 24.840 15 M_M4S_00001 H2 H 0 0.618 -0.490 20.432 16 M_M4S_00001 H4 H 0 2.706 2.811 19.430 17 M_M4S_00001 H6 H 0 -0.580 0.095 18.592 18 M_M4S_00001 H6A H 0 -0.053 0.297 17.127 19 M_M4S_00001 H6B H 0 0.706 -0.661 18.111 20 M_M4S_00001 H7 H 0 3.755 2.779 21.486 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_M4S_00001 C1 C2 DOUB 1 M_M4S_00001 C1 C5 SING 2 M_M4S_00001 N1 S1 SING 3 M_M4S_00001 O1 C3 SING 4 M_M4S_00001 O1 C6 SING 5 M_M4S_00001 S1 O2 DOUB 6 M_M4S_00001 S1 O3 DOUB 7 M_M4S_00001 S1 C5 SING 8 M_M4S_00001 C2 C3 SING 9 M_M4S_00001 C3 C4 DOUB 10 M_M4S_00001 C4 C7 SING 11 M_M4S_00001 C5 C7 DOUB 12 M_M4S_00001 C1 H1 SING 13 M_M4S_00001 N1 HN1 SING 14 M_M4S_00001 N1 HN1A SING 15 M_M4S_00001 C2 H2 SING 16 M_M4S_00001 C4 H4 SING 17 M_M4S_00001 C6 H6 SING 18 M_M4S_00001 C6 H6A SING 19 M_M4S_00001 C6 H6B SING 20 M_M4S_00001 C7 H7 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_M4S_00001 SMILES 'COc1ccc(cc1)S(=O)(=O)N' M_M4S_00001 SMILES_CANONICAL 'COc1ccc(cc1)S(=O)(=O)N' M_M4S_00001 InChI 'InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)' M_M4S_00001 InChIKey MSFQEZBRFPAFEX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_M4S_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_M74_00001 # _pdbx_chem_comp_model.id M_M74_00001 _pdbx_chem_comp_model.comp_id M74 # _pdbx_chem_comp_model_reference.model_id M_M74_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PHGLYA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_M74_00001 experiment_temperature 295.0 M_M74_00001 publication_doi None M_M74_00001 r_factor 3.7 M_M74_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_M74_00001 O3 O 0 0.762 0.957 -4.452 1 M_M74_00001 C C 0 -0.259 0.886 -5.266 2 M_M74_00001 O O 0 -0.215 0.935 -6.472 3 M_M74_00001 CA C 0 -1.556 0.684 -4.496 4 M_M74_00001 CB C 0 -1.475 -0.625 -3.694 5 M_M74_00001 O1 O 0 -1.353 -1.736 -4.573 6 M_M74_00001 CG C 0 -2.666 -0.822 -2.772 7 M_M74_00001 CD2 C 0 -2.856 0.063 -1.726 8 M_M74_00001 CE2 C 0 -3.901 -0.093 -0.837 9 M_M74_00001 CZ C 0 -4.770 -1.159 -0.984 10 M_M74_00001 CE1 C 0 -4.591 -2.043 -2.010 11 M_M74_00001 CD1 C 0 -3.538 -1.887 -2.915 12 M_M74_00001 O2 O 0 -2.655 0.656 -5.370 13 M_M74_00001 H1 H 0 1.596 0.892 -4.906 14 M_M74_00001 H2 H 0 -1.630 1.418 -3.905 15 M_M74_00001 H3 H 0 -0.675 -0.543 -3.091 16 M_M74_00001 H4 H 0 -0.584 -1.732 -4.918 17 M_M74_00001 H5 H 0 -2.254 0.789 -1.577 18 M_M74_00001 H6 H 0 -3.993 0.503 -0.063 19 M_M74_00001 H7 H 0 -5.604 -1.263 -0.388 20 M_M74_00001 H8 H 0 -5.186 -2.761 -2.190 21 M_M74_00001 H9 H 0 -3.383 -2.418 -3.704 22 M_M74_00001 H10 H 0 -2.487 0.846 -6.133 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_M74_00001 O2 CA SING 1 M_M74_00001 CA CB SING 2 M_M74_00001 CA C SING 3 M_M74_00001 CB O1 SING 4 M_M74_00001 CB CG SING 5 M_M74_00001 CD2 CG DOUB 6 M_M74_00001 CD2 CE2 SING 7 M_M74_00001 CG CD1 SING 8 M_M74_00001 CE2 CZ DOUB 9 M_M74_00001 C O DOUB 10 M_M74_00001 C O3 SING 11 M_M74_00001 CD1 CE1 DOUB 12 M_M74_00001 CZ CE1 SING 13 M_M74_00001 O3 H1 SING 14 M_M74_00001 CA H2 SING 15 M_M74_00001 CB H3 SING 16 M_M74_00001 O1 H4 SING 17 M_M74_00001 CD2 H5 SING 18 M_M74_00001 CE2 H6 SING 19 M_M74_00001 CZ H7 SING 20 M_M74_00001 CE1 H8 SING 21 M_M74_00001 CD1 H9 SING 22 M_M74_00001 O2 H10 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_M74_00001 SMILES 'c1ccc(cc1)C(C(C(=O)O)O)O' M_M74_00001 SMILES_CANONICAL 'c1ccc(cc1)[C@H]([C@@H](C(=O)O)O)O' M_M74_00001 InChI ;InChI=1S/C9H10O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,10-11H,(H,12,13)/t7-,8+/m1/s1 ; M_M74_00001 InChIKey BNOUUNAFHCJIJD-SFYZADRCSA-N # _pdbx_chem_comp_model_audit.model_id M_M74_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MAE_00001 # _pdbx_chem_comp_model.id M_MAE_00001 _pdbx_chem_comp_model.comp_id MAE # _pdbx_chem_comp_model_reference.model_id M_MAE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IXOZOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MAE_00001 experiment_temperature 100.0 M_MAE_00001 publication_doi None M_MAE_00001 r_factor 2.18 M_MAE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MAE_00001 C1 C 0 4.389 3.692 4.129 1 M_MAE_00001 O1 O 0 5.556 3.957 4.340 2 M_MAE_00001 O2 O 0 3.677 3.025 5.011 3 M_MAE_00001 C2 C 0 3.782 4.119 2.839 4 M_MAE_00001 C3 C 0 2.605 3.837 2.269 5 M_MAE_00001 C4 C 0 1.476 3.021 2.797 6 M_MAE_00001 O3 O 0 1.441 2.556 3.940 7 M_MAE_00001 O4 O 0 0.521 2.865 1.938 8 M_MAE_00001 HO2 H 0 2.853 2.822 4.677 9 M_MAE_00001 H2 H 0 4.321 4.688 2.338 10 M_MAE_00001 H3 H 0 2.473 4.200 1.423 11 M_MAE_00001 HO4 H 0 -0.360 2.392 2.378 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MAE_00001 C1 O1 DOUB 1 M_MAE_00001 C1 O2 SING 2 M_MAE_00001 C1 C2 SING 3 M_MAE_00001 O2 HO2 SING 4 M_MAE_00001 C2 C3 DOUB 5 M_MAE_00001 C2 H2 SING 6 M_MAE_00001 C3 C4 SING 7 M_MAE_00001 C3 H3 SING 8 M_MAE_00001 C4 O3 DOUB 9 M_MAE_00001 C4 O4 SING 10 M_MAE_00001 O4 HO4 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MAE_00001 SMILES 'C(=CC(=O)O)C(=O)O' M_MAE_00001 SMILES_CANONICAL 'C(=C\C(=O)O)\C(=O)O' M_MAE_00001 InChI 'InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-' M_MAE_00001 InChIKey VZCYOOQTPOCHFL-UPHRSURJSA-N # _pdbx_chem_comp_model_audit.model_id M_MAE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MAG_00001 # _pdbx_chem_comp_model.id M_MAG_00001 _pdbx_chem_comp_model.comp_id MAG # _pdbx_chem_comp_model_reference.model_id M_MAG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code APOLOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MAG_00001 experiment_temperature 100.0 M_MAG_00001 publication_doi 10.1107/S0108270111009061 M_MAG_00001 r_factor 4.25 M_MAG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MAG_00001 C1 C 0 1.266 13.865 3.833 1 M_MAG_00001 C2 C 0 0.936 13.101 2.545 2 M_MAG_00001 C3 C 0 -0.031 11.947 2.817 3 M_MAG_00001 C4 C 0 0.419 11.112 4.014 4 M_MAG_00001 C5 C 0 0.583 12.054 5.202 5 M_MAG_00001 C6 C 0 1.003 11.359 6.485 6 M_MAG_00001 C7 C 0 1.082 14.378 0.454 7 M_MAG_00001 C8 C 0 0.371 15.306 -0.498 8 M_MAG_00001 N2 N 0 0.393 14.008 1.544 9 M_MAG_00001 O1 O 0 2.353 14.688 3.566 10 M_MAG_00001 O3 O 0 -0.069 11.158 1.626 11 M_MAG_00001 O4 O 0 -0.569 10.125 4.295 12 M_MAG_00001 O5 O 0 1.647 12.970 4.865 13 M_MAG_00001 O6 O 0 1.099 12.293 7.565 14 M_MAG_00001 O7 O 0 2.237 13.992 0.233 15 M_MAG_00001 CM C 0 2.603 15.632 4.632 16 M_MAG_00001 H1 H 0 0.480 14.413 4.122 17 M_MAG_00001 H2 H 0 1.786 12.716 2.185 18 M_MAG_00001 H3 H 0 -0.942 12.317 2.999 19 M_MAG_00001 H4 H 0 1.292 10.668 3.809 20 M_MAG_00001 H5 H 0 -0.266 12.561 5.354 21 M_MAG_00001 H61 H 0 1.880 10.920 6.349 22 M_MAG_00001 H62 H 0 0.341 10.658 6.714 23 M_MAG_00001 H81 H 0 1.008 15.960 -0.852 24 M_MAG_00001 H82 H 0 -0.347 15.774 -0.024 25 M_MAG_00001 H83 H 0 -0.010 14.787 -1.238 26 M_MAG_00001 HN2 H 0 -0.420 14.326 1.659 27 M_MAG_00001 HO3 H 0 -0.780 10.710 1.607 28 M_MAG_00001 HO4 H 0 -0.566 9.546 3.688 29 M_MAG_00001 HO6 H 0 1.831 12.702 7.518 30 M_MAG_00001 HM1 H 0 3.325 16.239 4.369 31 M_MAG_00001 HM2 H 0 2.862 15.148 5.444 32 M_MAG_00001 HM3 H 0 1.789 16.149 4.808 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MAG_00001 C1 C2 SING 1 M_MAG_00001 C1 O1 SING 2 M_MAG_00001 C1 O5 SING 3 M_MAG_00001 C1 H1 SING 4 M_MAG_00001 C2 C3 SING 5 M_MAG_00001 C2 N2 SING 6 M_MAG_00001 C2 H2 SING 7 M_MAG_00001 C3 C4 SING 8 M_MAG_00001 C3 O3 SING 9 M_MAG_00001 C3 H3 SING 10 M_MAG_00001 C4 C5 SING 11 M_MAG_00001 C4 O4 SING 12 M_MAG_00001 C4 H4 SING 13 M_MAG_00001 C5 C6 SING 14 M_MAG_00001 C5 O5 SING 15 M_MAG_00001 C5 H5 SING 16 M_MAG_00001 C6 O6 SING 17 M_MAG_00001 C6 H61 SING 18 M_MAG_00001 C6 H62 SING 19 M_MAG_00001 C7 C8 SING 20 M_MAG_00001 C7 N2 SING 21 M_MAG_00001 C7 O7 DOUB 22 M_MAG_00001 C8 H81 SING 23 M_MAG_00001 C8 H82 SING 24 M_MAG_00001 C8 H83 SING 25 M_MAG_00001 N2 HN2 SING 26 M_MAG_00001 O1 CM SING 27 M_MAG_00001 O3 HO3 SING 28 M_MAG_00001 O4 HO4 SING 29 M_MAG_00001 O6 HO6 SING 30 M_MAG_00001 CM HM1 SING 31 M_MAG_00001 CM HM2 SING 32 M_MAG_00001 CM HM3 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MAG_00001 SMILES 'CC(=O)NC1C(C(C(OC1OC)CO)O)O' M_MAG_00001 SMILES_CANONICAL 'CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O' M_MAG_00001 InChI ;InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1 ; M_MAG_00001 InChIKey ZEVOCXOZYFLVKN-JGKVKWKGSA-N # _pdbx_chem_comp_model_audit.model_id M_MAG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MAL_00001 # _pdbx_chem_comp_model.id M_MAL_00001 _pdbx_chem_comp_model.comp_id MAL # _pdbx_chem_comp_model_reference.model_id M_MAL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MALTOT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MAL_00001 experiment_temperature 295.0 M_MAL_00001 publication_doi 10.1107/S0567740878002630 M_MAL_00001 r_factor 4.3 M_MAL_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MAL_00001 C1 C 0 0.508 -1.913 -1.330 1 M_MAL_00001 C2 C 0 0.157 -1.044 -2.514 2 M_MAL_00001 C3 C 0 1.172 0.069 -2.668 3 M_MAL_00001 C4 C 0 1.414 0.820 -1.368 4 M_MAL_00001 C5 C 0 1.524 -0.094 -0.155 5 M_MAL_00001 C6 C 0 1.343 0.686 1.116 6 M_MAL_00001 O1 O 0 1.801 -2.438 -1.562 7 M_MAL_00001 O2 O 0 0.139 -1.856 -3.683 8 M_MAL_00001 O3 O 0 0.749 1.028 -3.636 9 M_MAL_00001 O4 O 0 2.644 1.523 -1.422 10 M_MAL_00001 O5 O 0 0.518 -1.115 -0.155 11 M_MAL_00001 O6 O 0 1.334 -0.131 2.286 12 M_MAL_00001 "C1'" C 0 4.186 -5.721 -1.738 13 M_MAL_00001 "C2'" C 0 3.190 -5.614 -2.851 14 M_MAL_00001 "C3'" C 0 2.590 -4.228 -2.879 15 M_MAL_00001 "C4'" C 0 2.022 -3.857 -1.516 16 M_MAL_00001 "C5'" C 0 3.013 -4.128 -0.383 17 M_MAL_00001 "C6'" C 0 2.361 -4.030 0.974 18 M_MAL_00001 "O1'" O 0 5.234 -4.864 -1.978 19 M_MAL_00001 "O2'" O 0 3.814 -5.883 -4.105 20 M_MAL_00001 "O3'" O 0 1.599 -4.200 -3.899 21 M_MAL_00001 "O5'" O 0 3.519 -5.464 -0.496 22 M_MAL_00001 "O6'" O 0 3.376 -4.091 1.982 23 M_MAL_00001 H1 H 0 -0.139 -2.711 -1.210 24 M_MAL_00001 H2 H 0 -0.785 -0.747 -2.218 25 M_MAL_00001 H3 H 0 2.090 -0.346 -2.890 26 M_MAL_00001 H4 H 0 0.595 1.646 -1.151 27 M_MAL_00001 H5 H 0 2.394 -0.539 -0.076 28 M_MAL_00001 H61 H 0 2.077 1.328 1.117 29 M_MAL_00001 H62 H 0 0.418 1.245 1.151 30 M_MAL_00001 HO2 H 0 -0.684 -1.701 -4.116 31 M_MAL_00001 HO3 H 0 1.403 1.712 -3.712 32 M_MAL_00001 HO4 H 0 2.780 1.986 -0.604 33 M_MAL_00001 HO6 H 0 2.267 -0.609 2.470 34 M_MAL_00001 "H1'" H 0 4.560 -6.756 -1.725 35 M_MAL_00001 "H2'" H 0 2.419 -6.348 -2.671 36 M_MAL_00001 "H3'" H 0 3.382 -3.485 -3.100 37 M_MAL_00001 "H4'" H 0 1.153 -4.301 -1.378 38 M_MAL_00001 "H5'" H 0 3.876 -3.444 -0.412 39 M_MAL_00001 "H6'1" H 0 1.799 -3.056 1.092 40 M_MAL_00001 "H6'2" H 0 1.837 -4.688 1.117 41 M_MAL_00001 "HO1'" H 0 5.867 -4.931 -1.273 42 M_MAL_00001 "HO2'" H 0 3.661 -6.680 -4.276 43 M_MAL_00001 "HO3'" H 0 1.191 -3.624 -3.755 44 M_MAL_00001 "HO6'" H 0 2.964 -4.315 2.747 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MAL_00001 C1 C2 SING 1 M_MAL_00001 C1 O1 SING 2 M_MAL_00001 C1 O5 SING 3 M_MAL_00001 C1 H1 SING 4 M_MAL_00001 C2 C3 SING 5 M_MAL_00001 C2 O2 SING 6 M_MAL_00001 C2 H2 SING 7 M_MAL_00001 C3 C4 SING 8 M_MAL_00001 C3 O3 SING 9 M_MAL_00001 C3 H3 SING 10 M_MAL_00001 C4 C5 SING 11 M_MAL_00001 C4 O4 SING 12 M_MAL_00001 C4 H4 SING 13 M_MAL_00001 C5 C6 SING 14 M_MAL_00001 C5 O5 SING 15 M_MAL_00001 C5 H5 SING 16 M_MAL_00001 C6 O6 SING 17 M_MAL_00001 C6 H61 SING 18 M_MAL_00001 C6 H62 SING 19 M_MAL_00001 O1 "C4'" SING 20 M_MAL_00001 O2 HO2 SING 21 M_MAL_00001 O3 HO3 SING 22 M_MAL_00001 O4 HO4 SING 23 M_MAL_00001 O6 HO6 SING 24 M_MAL_00001 "C1'" "C2'" SING 25 M_MAL_00001 "C1'" "O1'" SING 26 M_MAL_00001 "C1'" "O5'" SING 27 M_MAL_00001 "C1'" "H1'" SING 28 M_MAL_00001 "C2'" "C3'" SING 29 M_MAL_00001 "C2'" "O2'" SING 30 M_MAL_00001 "C2'" "H2'" SING 31 M_MAL_00001 "C3'" "C4'" SING 32 M_MAL_00001 "C3'" "O3'" SING 33 M_MAL_00001 "C3'" "H3'" SING 34 M_MAL_00001 "C4'" "C5'" SING 35 M_MAL_00001 "C4'" "H4'" SING 36 M_MAL_00001 "C5'" "C6'" SING 37 M_MAL_00001 "C5'" "O5'" SING 38 M_MAL_00001 "C5'" "H5'" SING 39 M_MAL_00001 "C6'" "O6'" SING 40 M_MAL_00001 "C6'" "H6'1" SING 41 M_MAL_00001 "C6'" "H6'2" SING 42 M_MAL_00001 "O1'" "HO1'" SING 43 M_MAL_00001 "O2'" "HO2'" SING 44 M_MAL_00001 "O3'" "HO3'" SING 45 M_MAL_00001 "O6'" "HO6'" SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MAL_00001 SMILES 'C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O' M_MAL_00001 SMILES_CANONICAL ;C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O ; M_MAL_00001 InChI ;InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 ; M_MAL_00001 InChIKey GUBGYTABKSRVRQ-ASMJPISFSA-N # _pdbx_chem_comp_model_audit.model_id M_MAL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MAN_00001 # _pdbx_chem_comp_model.id M_MAN_00001 _pdbx_chem_comp_model.comp_id MAN # _pdbx_chem_comp_model_reference.model_id M_MAN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ADMANN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MAN_00001 experiment_temperature 295.0 M_MAN_00001 publication_doi 10.1107/S0567740876006468 M_MAN_00001 r_factor 3.5 M_MAN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MAN_00001 C1 C 0 3.590 0.320 1.531 1 M_MAN_00001 C2 C 0 2.338 -0.281 2.143 2 M_MAN_00001 C3 C 0 2.385 -1.795 2.033 3 M_MAN_00001 C4 C 0 2.567 -2.195 0.582 4 M_MAN_00001 C5 C 0 3.761 -1.480 -0.050 5 M_MAN_00001 C6 C 0 3.751 -1.658 -1.547 6 M_MAN_00001 O1 O 0 4.680 -0.130 2.293 7 M_MAN_00001 O2 O 0 1.243 0.263 1.418 8 M_MAN_00001 O3 O 0 1.175 -2.281 2.579 9 M_MAN_00001 O4 O 0 2.793 -3.615 0.529 10 M_MAN_00001 O5 O 0 3.702 -0.060 0.176 11 M_MAN_00001 O6 O 0 4.938 -1.146 -2.107 12 M_MAN_00001 H1 H 0 3.552 1.334 1.571 13 M_MAN_00001 H2 H 0 2.378 -0.076 3.122 14 M_MAN_00001 H3 H 0 3.186 -2.147 2.515 15 M_MAN_00001 H4 H 0 1.662 -1.968 0.145 16 M_MAN_00001 H5 H 0 4.661 -1.892 0.372 17 M_MAN_00001 H61 H 0 3.716 -2.592 -1.716 18 M_MAN_00001 H62 H 0 2.964 -1.220 -1.895 19 M_MAN_00001 HO1 H 0 5.374 0.265 2.095 20 M_MAN_00001 HO2 H 0 0.560 -0.113 1.571 21 M_MAN_00001 HO3 H 0 1.207 -3.075 2.729 22 M_MAN_00001 HO4 H 0 2.260 -3.926 -0.034 23 M_MAN_00001 HO6 H 0 4.807 -0.889 -2.846 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MAN_00001 C1 C2 SING 1 M_MAN_00001 C1 O1 SING 2 M_MAN_00001 C1 O5 SING 3 M_MAN_00001 C1 H1 SING 4 M_MAN_00001 C2 C3 SING 5 M_MAN_00001 C2 O2 SING 6 M_MAN_00001 C2 H2 SING 7 M_MAN_00001 C3 C4 SING 8 M_MAN_00001 C3 O3 SING 9 M_MAN_00001 C3 H3 SING 10 M_MAN_00001 C4 C5 SING 11 M_MAN_00001 C4 O4 SING 12 M_MAN_00001 C4 H4 SING 13 M_MAN_00001 C5 C6 SING 14 M_MAN_00001 C5 O5 SING 15 M_MAN_00001 C5 H5 SING 16 M_MAN_00001 C6 O6 SING 17 M_MAN_00001 C6 H61 SING 18 M_MAN_00001 C6 H62 SING 19 M_MAN_00001 O1 HO1 SING 20 M_MAN_00001 O2 HO2 SING 21 M_MAN_00001 O3 HO3 SING 22 M_MAN_00001 O4 HO4 SING 23 M_MAN_00001 O6 HO6 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MAN_00001 SMILES 'C(C1C(C(C(C(O1)O)O)O)O)O' M_MAN_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O' M_MAN_00001 InChI 'InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1' M_MAN_00001 InChIKey WQZGKKKJIJFFOK-PQMKYFCFSA-N # _pdbx_chem_comp_model_audit.model_id M_MAN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MB3_00001 # _pdbx_chem_comp_model.id M_MB3_00001 _pdbx_chem_comp_model.comp_id MB3 # _pdbx_chem_comp_model_reference.model_id M_MB3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CUJZOX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MB3_00001 experiment_temperature 150.0 M_MB3_00001 publication_doi 10.1107/S0108270109048252 M_MB3_00001 r_factor 2.23 M_MB3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MB3_00001 CAA C 0 1.149 7.344 12.465 1 M_MB3_00001 OAB O 0 0.221 7.849 9.811 2 M_MB3_00001 CAC C 0 0.261 10.914 11.737 3 M_MB3_00001 CAD C 0 0.026 10.218 10.399 4 M_MB3_00001 CAE C 0 0.767 9.829 12.693 5 M_MB3_00001 CAF C 0 0.318 8.759 10.639 6 M_MB3_00001 NAG N 0 0.717 8.606 11.910 7 M_MB3_00001 HAA H 0 0.921 6.658 11.861 8 M_MB3_00001 HAAA H 0 2.076 7.403 12.628 9 M_MB3_00001 HAAB H 0 0.641 7.153 13.249 10 M_MB3_00001 HAC H 0 0.884 11.625 11.654 11 M_MB3_00001 HACA H 0 -0.555 11.274 12.067 12 M_MB3_00001 HAD H 0 0.590 10.538 9.716 13 M_MB3_00001 HADA H 0 -0.880 10.330 10.097 14 M_MB3_00001 HAE H 0 1.667 9.953 12.995 15 M_MB3_00001 HAEA H 0 0.189 9.733 13.447 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MB3_00001 CAA NAG SING 1 M_MB3_00001 CAA HAA SING 2 M_MB3_00001 CAA HAAA SING 3 M_MB3_00001 CAA HAAB SING 4 M_MB3_00001 CAF OAB DOUB 5 M_MB3_00001 CAE CAC SING 6 M_MB3_00001 CAC CAD SING 7 M_MB3_00001 CAC HAC SING 8 M_MB3_00001 CAC HACA SING 9 M_MB3_00001 CAF CAD SING 10 M_MB3_00001 CAD HAD SING 11 M_MB3_00001 CAD HADA SING 12 M_MB3_00001 NAG CAE SING 13 M_MB3_00001 CAE HAE SING 14 M_MB3_00001 CAE HAEA SING 15 M_MB3_00001 NAG CAF SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MB3_00001 SMILES CN1CCCC1=O M_MB3_00001 SMILES_CANONICAL CN1CCCC1=O M_MB3_00001 InChI 'InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3' M_MB3_00001 InChIKey SECXISVLQFMRJM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MB3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MB8_00001 # _pdbx_chem_comp_model.id M_MB8_00001 _pdbx_chem_comp_model.comp_id MB8 # _pdbx_chem_comp_model_reference.model_id M_MB8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MBUCEA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MB8_00001 experiment_temperature 295.0 M_MB8_00001 publication_doi None M_MB8_00001 r_factor 22.8 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MB8_00001 C C 0 0.830 1.462 1.117 1 M_MB8_00001 O O 0 0.029 1.589 0.098 2 M_MB8_00001 O2 O 0 0.682 0.197 1.517 3 M_MB8_00001 C2 C 0 1.168 2.471 2.371 4 M_MB8_00001 C3 C 0 1.676 1.786 3.481 5 M_MB8_00001 C4 C 0 1.018 3.596 2.089 6 M_MB8_00001 C5 C 0 0.669 4.176 0.768 7 M_MB8_00001 H1 H 0 0.050 -0.241 0.960 8 M_MB8_00001 H2 H 0 1.619 0.703 3.302 9 M_MB8_00001 H3 H 0 2.725 2.077 3.642 10 M_MB8_00001 H4 H 0 1.085 2.042 4.373 11 M_MB8_00001 H5 H 0 1.152 4.304 2.893 12 M_MB8_00001 H6 H 0 0.607 5.271 0.853 13 M_MB8_00001 H7 H 0 1.443 3.908 0.034 14 M_MB8_00001 H8 H 0 -0.302 3.778 0.439 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MB8_00001 C O DOUB 1 M_MB8_00001 C O2 SING 2 M_MB8_00001 C C2 SING 3 M_MB8_00001 C2 C3 SING 4 M_MB8_00001 C4 C2 DOUB 5 M_MB8_00001 C4 C5 SING 6 M_MB8_00001 O2 H1 SING 7 M_MB8_00001 C3 H2 SING 8 M_MB8_00001 C3 H3 SING 9 M_MB8_00001 C3 H4 SING 10 M_MB8_00001 C4 H5 SING 11 M_MB8_00001 C5 H6 SING 12 M_MB8_00001 C5 H7 SING 13 M_MB8_00001 C5 H8 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MB8_00001 SMILES 'CC=C(C)C(=O)O' M_MB8_00001 SMILES_CANONICAL 'C/C=C(/C)\C(=O)O' M_MB8_00001 InChI 'InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-' M_MB8_00001 InChIKey UIERETOOQGIECD-ARJAWSKDSA-N # _pdbx_chem_comp_model_audit.model_id M_MB8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MBF_00001 # _pdbx_chem_comp_model.id M_MBF_00001 _pdbx_chem_comp_model.comp_id MBF # _pdbx_chem_comp_model_reference.model_id M_MBF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XFMANP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MBF_00001 experiment_temperature 295.0 M_MBF_00001 publication_doi None M_MBF_00001 r_factor 2.9 M_MBF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MBF_00001 O1 O 0 -5.273 2.608 0.445 1 M_MBF_00001 C1 C 0 -3.966 3.091 0.570 2 M_MBF_00001 C2 C 0 -3.752 3.840 1.887 3 M_MBF_00001 F2 F 0 -4.251 3.037 2.932 4 M_MBF_00001 C3 C 0 -2.279 4.115 2.158 5 M_MBF_00001 O3 O 0 -2.121 4.722 3.428 6 M_MBF_00001 C4 C 0 -1.495 2.805 2.030 7 M_MBF_00001 O4 O 0 -0.099 2.985 2.211 8 M_MBF_00001 C5 C 0 -1.729 2.307 0.604 9 M_MBF_00001 O5 O 0 -3.108 1.951 0.481 10 M_MBF_00001 C6 C 0 -0.929 1.083 0.208 11 M_MBF_00001 O6 O 0 -1.175 -0.043 1.024 12 M_MBF_00001 H1 H 0 -5.484 2.207 1.059 13 M_MBF_00001 HA H 0 -3.742 3.683 -0.174 14 M_MBF_00001 H2 H 0 -4.279 4.612 1.798 15 M_MBF_00001 H3 H 0 -1.954 4.795 1.406 16 M_MBF_00001 HB H 0 -1.516 5.282 3.385 17 M_MBF_00001 H4 H 0 -1.933 2.138 2.618 18 M_MBF_00001 HC H 0 0.108 3.286 3.093 19 M_MBF_00001 H5 H 0 -1.584 2.997 -0.107 20 M_MBF_00001 H6C1 H 0 -0.033 1.340 0.329 21 M_MBF_00001 H6C2 H 0 -1.177 0.847 -0.695 22 M_MBF_00001 H6 H 0 -1.668 -0.457 0.826 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MBF_00001 O1 C1 SING 1 M_MBF_00001 O1 H1 SING 2 M_MBF_00001 C1 C2 SING 3 M_MBF_00001 C1 O5 SING 4 M_MBF_00001 C1 HA SING 5 M_MBF_00001 C2 F2 SING 6 M_MBF_00001 C2 C3 SING 7 M_MBF_00001 C2 H2 SING 8 M_MBF_00001 C3 O3 SING 9 M_MBF_00001 C3 C4 SING 10 M_MBF_00001 C3 H3 SING 11 M_MBF_00001 O3 HB SING 12 M_MBF_00001 C4 O4 SING 13 M_MBF_00001 C4 C5 SING 14 M_MBF_00001 C4 H4 SING 15 M_MBF_00001 O4 HC SING 16 M_MBF_00001 C5 O5 SING 17 M_MBF_00001 C5 C6 SING 18 M_MBF_00001 C5 H5 SING 19 M_MBF_00001 C6 O6 SING 20 M_MBF_00001 C6 H6C1 SING 21 M_MBF_00001 C6 H6C2 SING 22 M_MBF_00001 O6 H6 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MBF_00001 SMILES 'C(C1C(C(C(C(O1)O)F)O)O)O' M_MBF_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)F)O)O)O' M_MBF_00001 InChI ;InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 ; M_MBF_00001 InChIKey ZCXUVYAZINUVJD-AIECOIEWSA-N # _pdbx_chem_comp_model_audit.model_id M_MBF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MBG_00001 # _pdbx_chem_comp_model.id M_MBG_00001 _pdbx_chem_comp_model.comp_id MBG # _pdbx_chem_comp_model_reference.model_id M_MBG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MBDGAL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MBG_00001 experiment_temperature 295.0 M_MBG_00001 publication_doi 10.1107/S0567740878007207 M_MBG_00001 r_factor 2.5 M_MBG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MBG_00001 C1 C 0 1.278 4.581 12.027 1 M_MBG_00001 C2 C 0 0.153 5.605 12.117 2 M_MBG_00001 C3 C 0 0.121 6.438 10.842 3 M_MBG_00001 C4 C 0 1.493 7.007 10.503 4 M_MBG_00001 C5 C 0 2.522 5.880 10.498 5 M_MBG_00001 C6 C 0 3.920 6.388 10.222 6 M_MBG_00001 C7 C 0 2.122 2.709 13.164 7 M_MBG_00001 O1 O 0 1.385 3.924 13.248 8 M_MBG_00001 O2 O 0 -1.112 4.958 12.232 9 M_MBG_00001 O3 O 0 -0.861 7.460 10.896 10 M_MBG_00001 O4 O 0 1.835 8.019 11.450 11 M_MBG_00001 O5 O 0 2.520 5.231 11.783 12 M_MBG_00001 O6 O 0 4.839 5.311 10.122 13 M_MBG_00001 H1 H 0 1.073 3.949 11.328 14 M_MBG_00001 H2 H 0 0.334 6.133 12.877 15 M_MBG_00001 H3 H 0 -0.086 5.834 10.107 16 M_MBG_00001 H4 H 0 1.454 7.430 9.621 17 M_MBG_00001 H5 H 0 2.286 5.195 9.831 18 M_MBG_00001 H61 H 0 3.926 6.841 9.346 19 M_MBG_00001 H62 H 0 4.198 7.037 10.934 20 M_MBG_00001 H71 H 0 2.006 2.235 14.005 21 M_MBG_00001 H72 H 0 3.063 2.832 12.877 22 M_MBG_00001 H73 H 0 1.873 2.141 12.496 23 M_MBG_00001 HO2 H 0 -1.322 4.888 12.969 24 M_MBG_00001 HO3 H 0 -0.956 7.737 11.708 25 M_MBG_00001 HO4 H 0 2.293 8.624 11.039 26 M_MBG_00001 HO6 H 0 5.302 5.203 10.816 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MBG_00001 C1 C2 SING 1 M_MBG_00001 C1 O1 SING 2 M_MBG_00001 C1 O5 SING 3 M_MBG_00001 C1 H1 SING 4 M_MBG_00001 C2 C3 SING 5 M_MBG_00001 C2 O2 SING 6 M_MBG_00001 C2 H2 SING 7 M_MBG_00001 C3 C4 SING 8 M_MBG_00001 C3 O3 SING 9 M_MBG_00001 C3 H3 SING 10 M_MBG_00001 C4 C5 SING 11 M_MBG_00001 C4 O4 SING 12 M_MBG_00001 C4 H4 SING 13 M_MBG_00001 C5 C6 SING 14 M_MBG_00001 C5 O5 SING 15 M_MBG_00001 C5 H5 SING 16 M_MBG_00001 C6 O6 SING 17 M_MBG_00001 C6 H61 SING 18 M_MBG_00001 C6 H62 SING 19 M_MBG_00001 C7 O1 SING 20 M_MBG_00001 C7 H71 SING 21 M_MBG_00001 C7 H72 SING 22 M_MBG_00001 C7 H73 SING 23 M_MBG_00001 O2 HO2 SING 24 M_MBG_00001 O3 HO3 SING 25 M_MBG_00001 O4 HO4 SING 26 M_MBG_00001 O6 HO6 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MBG_00001 SMILES 'COC1C(C(C(C(O1)CO)O)O)O' M_MBG_00001 SMILES_CANONICAL 'CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O' M_MBG_00001 InChI ;InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 ; M_MBG_00001 InChIKey HOVAGTYPODGVJG-VOQCIKJUSA-N # _pdbx_chem_comp_model_audit.model_id M_MBG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MBN_00001 # _pdbx_chem_comp_model.id M_MBN_00001 _pdbx_chem_comp_model.comp_id MBN # _pdbx_chem_comp_model_reference.model_id M_MBN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MIDJEQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MBN_00001 experiment_temperature 88.0 M_MBN_00001 publication_doi 10.1021/ic302506e M_MBN_00001 r_factor 1.51 M_MBN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MBN_00001 C C 0 0.784 -1.566 -5.814 1 M_MBN_00001 C1 C 0 0.959 -0.112 -5.449 2 M_MBN_00001 C2 C 0 -0.097 0.626 -4.918 3 M_MBN_00001 C3 C 0 0.048 1.969 -4.604 4 M_MBN_00001 C4 C 0 1.261 2.606 -4.824 5 M_MBN_00001 C5 C 0 2.323 1.885 -5.346 6 M_MBN_00001 C6 C 0 2.172 0.540 -5.653 7 M_MBN_00001 H1 H 0 0.283 -2.022 -5.106 8 M_MBN_00001 H2A H 0 0.292 -1.634 -6.658 9 M_MBN_00001 H3A H 0 1.663 -1.986 -5.914 10 M_MBN_00001 H2 H 0 -0.934 0.201 -4.768 11 M_MBN_00001 H3 H 0 -0.682 2.452 -4.236 12 M_MBN_00001 H4 H 0 1.361 3.528 -4.620 13 M_MBN_00001 H5 H 0 3.158 2.315 -5.495 14 M_MBN_00001 H6 H 0 2.909 0.057 -6.007 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MBN_00001 C C1 SING 1 M_MBN_00001 C H1 SING 2 M_MBN_00001 C H2A SING 3 M_MBN_00001 C H3A SING 4 M_MBN_00001 C1 C2 DOUB 5 M_MBN_00001 C1 C6 SING 6 M_MBN_00001 C2 C3 SING 7 M_MBN_00001 C2 H2 SING 8 M_MBN_00001 C3 C4 DOUB 9 M_MBN_00001 C3 H3 SING 10 M_MBN_00001 C4 C5 SING 11 M_MBN_00001 C4 H4 SING 12 M_MBN_00001 C5 C6 DOUB 13 M_MBN_00001 C5 H5 SING 14 M_MBN_00001 C6 H6 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MBN_00001 SMILES Cc1ccccc1 M_MBN_00001 SMILES_CANONICAL Cc1ccccc1 M_MBN_00001 InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 M_MBN_00001 InChIKey YXFVVABEGXRONW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MBN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MBR_00001 # _pdbx_chem_comp_model.id M_MBR_00001 _pdbx_chem_comp_model.comp_id MBR # _pdbx_chem_comp_model_reference.model_id M_MBR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEHJIA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MBR_00001 experiment_temperature 160.0 M_MBR_00001 publication_doi 10.1039/c2ce26191j M_MBR_00001 r_factor 1.82 M_MBR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MBR_00001 C1 C 0 0.820 4.825 3.607 1 M_MBR_00001 BR2 BR 0 0.262 6.415 2.677 2 M_MBR_00001 BR1 BR 0 0.262 3.235 2.677 3 M_MBR_00001 BR3 BR 0 0.166 4.825 5.420 4 M_MBR_00001 H1 H 0 1.644 4.825 3.717 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MBR_00001 C1 BR2 SING 1 M_MBR_00001 C1 BR1 SING 2 M_MBR_00001 C1 BR3 SING 3 M_MBR_00001 C1 H1 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MBR_00001 SMILES 'C(Br)(Br)Br' M_MBR_00001 SMILES_CANONICAL 'C(Br)(Br)Br' M_MBR_00001 InChI 'InChI=1S/CHBr3/c2-1(3)4/h1H' M_MBR_00001 InChIKey DIKBFYAXUHHXCS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MBR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MBT_00001 # _pdbx_chem_comp_model.id M_MBT_00001 _pdbx_chem_comp_model.comp_id MBT # _pdbx_chem_comp_model_reference.model_id M_MBT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KEZBIB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MBT_00001 experiment_temperature 120.0 M_MBT_00001 publication_doi 10.1016/j.ica.2006.09.022 M_MBT_00001 r_factor 2.77 M_MBT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MBT_00001 C1 C 0 3.066 2.549 2.822 1 M_MBT_00001 C2 C 0 2.317 2.097 1.693 2 M_MBT_00001 S3 S 1 2.510 2.822 0.138 3 M_MBT_00001 C4 C 0 3.773 3.980 0.390 4 M_MBT_00001 C5 C 0 4.336 4.178 1.697 5 M_MBT_00001 N6 N 0 3.993 3.527 2.806 6 M_MBT_00001 C7 C 0 4.191 4.703 -0.703 7 M_MBT_00001 C8 C 0 5.237 5.641 -0.575 8 M_MBT_00001 C9 C 0 5.803 5.863 0.731 9 M_MBT_00001 C10 C 0 5.365 5.166 1.801 10 M_MBT_00001 C11 C 0 1.373 1.086 1.815 11 M_MBT_00001 C12 C 0 1.122 0.484 3.059 12 M_MBT_00001 C13 C 0 1.867 0.931 4.186 13 M_MBT_00001 C14 C 0 2.795 1.922 4.065 14 M_MBT_00001 N15 N 0 5.704 6.301 -1.632 15 M_MBT_00001 C16 C 0 5.095 6.200 -2.953 16 M_MBT_00001 C17 C 0 6.840 7.220 -1.544 17 M_MBT_00001 N18 N 0 0.202 -0.493 3.186 18 M_MBT_00001 C19 C 0 -0.036 -1.141 4.466 19 M_MBT_00001 C20 C 0 -0.585 -0.941 2.052 20 M_MBT_00001 H191 H 0 -0.464 -0.508 5.078 21 M_MBT_00001 H192 H 0 -0.621 -1.917 4.337 22 M_MBT_00001 H193 H 0 0.818 -1.436 4.845 23 M_MBT_00001 H201 H 0 -1.121 -0.195 1.709 24 M_MBT_00001 H202 H 0 -1.179 -1.668 2.332 25 M_MBT_00001 H203 H 0 0.014 -1.263 1.346 26 M_MBT_00001 H13 H 0 1.715 0.533 5.036 27 M_MBT_00001 H14 H 0 3.273 2.200 4.836 28 M_MBT_00001 H10 H 0 5.754 5.336 2.651 29 M_MBT_00001 H9 H 0 6.492 6.508 0.842 30 M_MBT_00001 H7 H 0 3.775 4.570 -1.545 31 M_MBT_00001 H11 H 0 0.891 0.798 1.048 32 M_MBT_00001 H161 H 0 4.824 5.273 -3.117 33 M_MBT_00001 H162 H 0 5.743 6.477 -3.633 34 M_MBT_00001 H163 H 0 4.308 6.784 -2.996 35 M_MBT_00001 H171 H 0 7.560 6.802 -1.027 36 M_MBT_00001 H172 H 0 7.163 7.427 -2.447 37 M_MBT_00001 H173 H 0 6.558 8.047 -1.098 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MBT_00001 C1 C14 SING 1 M_MBT_00001 C1 N6 DOUB 2 M_MBT_00001 C1 C2 SING 3 M_MBT_00001 C2 S3 DOUB 4 M_MBT_00001 C2 C11 SING 5 M_MBT_00001 S3 C4 SING 6 M_MBT_00001 C4 C7 DOUB 7 M_MBT_00001 C4 C5 SING 8 M_MBT_00001 C5 N6 SING 9 M_MBT_00001 C5 C10 DOUB 10 M_MBT_00001 C7 C8 SING 11 M_MBT_00001 C7 H7 SING 12 M_MBT_00001 C8 C9 DOUB 13 M_MBT_00001 C8 N15 SING 14 M_MBT_00001 C9 C10 SING 15 M_MBT_00001 C9 H9 SING 16 M_MBT_00001 C10 H10 SING 17 M_MBT_00001 C11 C12 DOUB 18 M_MBT_00001 C11 H11 SING 19 M_MBT_00001 C12 N18 SING 20 M_MBT_00001 C12 C13 SING 21 M_MBT_00001 C13 C14 DOUB 22 M_MBT_00001 C13 H13 SING 23 M_MBT_00001 C14 H14 SING 24 M_MBT_00001 N15 C16 SING 25 M_MBT_00001 N15 C17 SING 26 M_MBT_00001 C16 H161 SING 27 M_MBT_00001 C16 H162 SING 28 M_MBT_00001 C16 H163 SING 29 M_MBT_00001 C17 H171 SING 30 M_MBT_00001 C17 H172 SING 31 M_MBT_00001 C17 H173 SING 32 M_MBT_00001 N18 C19 SING 33 M_MBT_00001 N18 C20 SING 34 M_MBT_00001 C19 H191 SING 35 M_MBT_00001 C19 H192 SING 36 M_MBT_00001 C19 H193 SING 37 M_MBT_00001 C20 H201 SING 38 M_MBT_00001 C20 H202 SING 39 M_MBT_00001 C20 H203 SING 40 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MBT_00001 SMILES 'CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C' M_MBT_00001 SMILES_CANONICAL 'CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C' M_MBT_00001 InChI ;InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 ; M_MBT_00001 InChIKey RBTBFTRPCNLSDE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MBT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MCH_00001 # _pdbx_chem_comp_model.id M_MCH_00001 _pdbx_chem_comp_model.comp_id MCH # _pdbx_chem_comp_model_reference.model_id M_MCH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PAVREJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MCH_00001 experiment_temperature 173.0 M_MCH_00001 publication_doi 10.1021/jo9715736 M_MCH_00001 r_factor 1.07 M_MCH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MCH_00001 C1 C 0 7.004 4.490 2.617 1 M_MCH_00001 CL2 CL 0 6.808 5.861 1.600 2 M_MCH_00001 CL1 CL 0 5.884 3.211 2.178 3 M_MCH_00001 CL3 CL 0 6.888 4.882 4.283 4 M_MCH_00001 H1 H 0 7.890 4.152 2.473 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MCH_00001 CL3 C1 SING 1 M_MCH_00001 C1 CL1 SING 2 M_MCH_00001 C1 CL2 SING 3 M_MCH_00001 C1 H1 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MCH_00001 SMILES 'C(Cl)(Cl)Cl' M_MCH_00001 SMILES_CANONICAL 'C(Cl)(Cl)Cl' M_MCH_00001 InChI 'InChI=1S/CHCl3/c2-1(3)4/h1H' M_MCH_00001 InChIKey HEDRZPFGACZZDS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MCH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MCM_00001 # _pdbx_chem_comp_model.id M_MCM_00001 _pdbx_chem_comp_model.comp_id MCM # _pdbx_chem_comp_model_reference.model_id M_MCM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WIKDEZ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MCM_00001 experiment_temperature 100.0 M_MCM_00001 publication_doi 10.1039/b707581b M_MCM_00001 r_factor 3.06 M_MCM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MCM_00001 N N 0 6.765 6.009 1.297 1 M_MCM_00001 CA C 0 6.754 5.497 2.574 2 M_MCM_00001 C2 C 0 6.753 6.349 3.675 3 M_MCM_00001 C3 C 0 6.762 5.811 4.940 4 M_MCM_00001 C4 C 0 6.702 6.332 7.299 5 M_MCM_00001 C5 C 0 6.761 4.927 7.563 6 M_MCM_00001 C6 C 0 6.802 4.009 6.574 7 M_MCM_00001 C7 C 0 6.790 4.444 5.207 8 M_MCM_00001 C8 C 0 6.794 3.602 4.071 9 M_MCM_00001 C9 C 0 6.776 4.105 2.795 10 M_MCM_00001 C10 C 0 6.865 2.544 6.899 11 M_MCM_00001 O1 O 0 6.735 6.732 5.977 12 M_MCM_00001 O2 O 0 6.634 7.243 8.119 13 M_MCM_00001 HN1 H 0 6.552 5.416 0.623 14 M_MCM_00001 HN2 H 0 6.535 6.909 1.219 15 M_MCM_00001 H2 H 0 6.703 7.303 3.539 16 M_MCM_00001 H5 H 0 6.734 4.680 8.513 17 M_MCM_00001 H8 H 0 6.824 2.628 4.186 18 M_MCM_00001 H9 H 0 6.776 3.479 2.002 19 M_MCM_00001 H101 H 0 7.715 2.173 6.545 20 M_MCM_00001 H102 H 0 6.143 2.054 6.464 21 M_MCM_00001 H103 H 0 6.813 2.389 7.887 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MCM_00001 N CA SING 1 M_MCM_00001 N HN1 SING 2 M_MCM_00001 N HN2 SING 3 M_MCM_00001 CA C2 DOUB 4 M_MCM_00001 CA C9 SING 5 M_MCM_00001 C2 C3 SING 6 M_MCM_00001 C2 H2 SING 7 M_MCM_00001 C3 C7 DOUB 8 M_MCM_00001 C3 O1 SING 9 M_MCM_00001 C4 C5 SING 10 M_MCM_00001 C4 O1 SING 11 M_MCM_00001 C4 O2 DOUB 12 M_MCM_00001 C5 C6 DOUB 13 M_MCM_00001 C5 H5 SING 14 M_MCM_00001 C6 C7 SING 15 M_MCM_00001 C6 C10 SING 16 M_MCM_00001 C7 C8 SING 17 M_MCM_00001 C8 C9 DOUB 18 M_MCM_00001 C8 H8 SING 19 M_MCM_00001 C9 H9 SING 20 M_MCM_00001 C10 H101 SING 21 M_MCM_00001 C10 H102 SING 22 M_MCM_00001 C10 H103 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MCM_00001 SMILES 'Cc1cc(=O)oc2c1ccc(c2)N' M_MCM_00001 SMILES_CANONICAL 'Cc1cc(=O)oc2c1ccc(c2)N' M_MCM_00001 InChI 'InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3' M_MCM_00001 InChIKey GLNDAGDHSLMOKX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MCM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MCW_00001 # _pdbx_chem_comp_model.id M_MCW_00001 _pdbx_chem_comp_model.comp_id MCW # _pdbx_chem_comp_model_reference.model_id M_MCW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIFDOM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MCW_00001 experiment_temperature 295.0 M_MCW_00001 publication_doi 10.1039/b700652g M_MCW_00001 r_factor 5.7 M_MCW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MCW_00001 C7 C 0 4.020 5.948 9.753 1 M_MCW_00001 O3 O 0 3.624 4.586 10.054 2 M_MCW_00001 C6 C 0 3.967 4.134 11.283 3 M_MCW_00001 C5 C 0 4.639 4.784 12.244 4 M_MCW_00001 C3 C 0 4.913 4.135 13.538 5 M_MCW_00001 O1 O 0 5.521 4.721 14.438 6 M_MCW_00001 C1 C 0 4.440 2.739 13.740 7 M_MCW_00001 C2 C 0 3.754 2.095 12.783 8 M_MCW_00001 C4 C 0 3.497 2.717 11.485 9 M_MCW_00001 O2 O 0 2.904 2.102 10.594 10 M_MCW_00001 H7 H 0 3.720 6.183 8.829 11 M_MCW_00001 H7A H 0 3.595 6.571 10.410 12 M_MCW_00001 H7B H 0 5.014 6.026 9.812 13 M_MCW_00001 H5 H 0 4.956 5.718 12.082 14 M_MCW_00001 H1 H 0 4.636 2.272 14.601 15 M_MCW_00001 H2 H 0 3.411 1.173 12.960 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MCW_00001 C7 O3 SING 1 M_MCW_00001 O3 C6 SING 2 M_MCW_00001 C6 C5 DOUB 3 M_MCW_00001 C6 C4 SING 4 M_MCW_00001 C5 C3 SING 5 M_MCW_00001 C3 O1 DOUB 6 M_MCW_00001 C3 C1 SING 7 M_MCW_00001 C1 C2 DOUB 8 M_MCW_00001 C2 C4 SING 9 M_MCW_00001 C4 O2 DOUB 10 M_MCW_00001 C7 H7 SING 11 M_MCW_00001 C7 H7A SING 12 M_MCW_00001 C7 H7B SING 13 M_MCW_00001 C5 H5 SING 14 M_MCW_00001 C1 H1 SING 15 M_MCW_00001 C2 H2 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MCW_00001 SMILES 'COC1=CC(=O)C=CC1=O' M_MCW_00001 SMILES_CANONICAL 'COC1=CC(=O)C=CC1=O' M_MCW_00001 InChI 'InChI=1S/C7H6O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3' M_MCW_00001 InChIKey ZJKWJHONFFKJHG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MCW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MCY_00001 # _pdbx_chem_comp_model.id M_MCY_00001 _pdbx_chem_comp_model.comp_id MCY # _pdbx_chem_comp_model_reference.model_id M_MCY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GERGAL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MCY_00001 experiment_temperature 295.0 M_MCY_00001 publication_doi 10.1107/S0108270188000897 M_MCY_00001 r_factor 2.9 M_MCY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MCY_00001 N1 N 0 4.570 6.477 5.283 1 M_MCY_00001 C2 C 0 4.551 6.844 6.628 2 M_MCY_00001 N3 N 0 3.716 7.847 7.000 3 M_MCY_00001 C4 C 0 2.946 8.465 6.102 4 M_MCY_00001 C5 C 0 2.868 8.040 4.727 5 M_MCY_00001 C6 C 0 3.709 7.058 4.388 6 M_MCY_00001 O2 O 0 5.291 6.265 7.414 7 M_MCY_00001 N4 N 0 2.211 9.490 6.520 8 M_MCY_00001 "C1'" C 0 5.552 5.497 4.823 9 M_MCY_00001 "C2'" C 0 4.987 4.161 4.389 10 M_MCY_00001 "C3'" C 0 6.045 3.672 3.414 11 M_MCY_00001 "C4'" C 0 6.496 4.969 2.739 12 M_MCY_00001 "O4'" O 0 6.163 6.036 3.655 13 M_MCY_00001 "O3'" O 0 7.170 3.107 4.079 14 M_MCY_00001 "C5'" C 0 5.807 5.209 1.413 15 M_MCY_00001 "O5'" O 0 6.250 6.426 0.878 16 M_MCY_00001 C5A C 0 1.909 8.666 3.751 17 M_MCY_00001 H6 H 0 3.795 6.653 3.514 18 M_MCY_00001 HN41 H 0 1.767 10.050 5.914 19 M_MCY_00001 HN42 H 0 2.269 9.728 7.345 20 M_MCY_00001 "H1'" H 0 6.220 5.389 5.588 21 M_MCY_00001 "H2'" H 0 4.840 3.565 5.162 22 M_MCY_00001 "H2''" H 0 4.119 4.304 3.867 23 M_MCY_00001 "H3'" H 0 5.656 3.016 2.790 24 M_MCY_00001 "H4'" H 0 7.475 4.971 2.590 25 M_MCY_00001 "HO3'" H 0 6.837 2.492 4.791 26 M_MCY_00001 "H5'" H 0 6.084 4.411 0.788 27 M_MCY_00001 "H5''" H 0 4.809 5.269 1.476 28 M_MCY_00001 "HO5'" H 0 5.833 6.605 0.000 29 M_MCY_00001 H5A1 H 0 1.087 8.465 4.039 30 M_MCY_00001 H5A2 H 0 2.018 8.262 2.826 31 M_MCY_00001 H5A3 H 0 2.101 9.681 3.731 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MCY_00001 N1 C2 SING 1 M_MCY_00001 N1 C6 SING 2 M_MCY_00001 N1 "C1'" SING 3 M_MCY_00001 C2 N3 SING 4 M_MCY_00001 C2 O2 DOUB 5 M_MCY_00001 N3 C4 DOUB 6 M_MCY_00001 C4 C5 SING 7 M_MCY_00001 C4 N4 SING 8 M_MCY_00001 C5 C6 DOUB 9 M_MCY_00001 C5 C5A SING 10 M_MCY_00001 C6 H6 SING 11 M_MCY_00001 N4 HN41 SING 12 M_MCY_00001 N4 HN42 SING 13 M_MCY_00001 "C1'" "C2'" SING 14 M_MCY_00001 "C1'" "O4'" SING 15 M_MCY_00001 "C1'" "H1'" SING 16 M_MCY_00001 "C2'" "C3'" SING 17 M_MCY_00001 "C2'" "H2'" SING 18 M_MCY_00001 "C2'" "H2''" SING 19 M_MCY_00001 "C3'" "C4'" SING 20 M_MCY_00001 "C3'" "O3'" SING 21 M_MCY_00001 "C3'" "H3'" SING 22 M_MCY_00001 "C4'" "O4'" SING 23 M_MCY_00001 "C4'" "C5'" SING 24 M_MCY_00001 "C4'" "H4'" SING 25 M_MCY_00001 "O3'" "HO3'" SING 26 M_MCY_00001 "C5'" "O5'" SING 27 M_MCY_00001 "C5'" "H5'" SING 28 M_MCY_00001 "C5'" "H5''" SING 29 M_MCY_00001 "O5'" "HO5'" SING 30 M_MCY_00001 C5A H5A1 SING 31 M_MCY_00001 C5A H5A2 SING 32 M_MCY_00001 C5A H5A3 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MCY_00001 SMILES 'Cc1cn(c(=O)nc1N)C2CC(C(O2)CO)O' M_MCY_00001 SMILES_CANONICAL 'Cc1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O' M_MCY_00001 InChI ;InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1 ; M_MCY_00001 InChIKey LUCHPKXVUGJYGU-XLPZGREQSA-N # _pdbx_chem_comp_model_audit.model_id M_MCY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MDN_00001 # _pdbx_chem_comp_model.id M_MDN_00001 _pdbx_chem_comp_model.comp_id MDN # _pdbx_chem_comp_model_reference.model_id M_MDN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEYDPA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MDN_00001 experiment_temperature 295.0 M_MDN_00001 publication_doi 10.1021/j100628a013 M_MDN_00001 r_factor 3.2 M_MDN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MDN_00001 O3 O 0 1.194 1.844 6.392 1 M_MDN_00001 P1 P 0 0.234 0.727 5.921 2 M_MDN_00001 O1 O 0 -1.106 1.232 5.495 3 M_MDN_00001 O2 O 0 0.159 -0.315 7.061 4 M_MDN_00001 C4 C 0 1.147 -0.071 4.604 5 M_MDN_00001 P5 P 0 1.324 0.835 3.068 6 M_MDN_00001 O6 O 0 2.481 0.276 2.295 7 M_MDN_00001 O7 O 0 -0.009 0.782 2.291 8 M_MDN_00001 O8 O 0 1.447 2.340 3.405 9 M_MDN_00001 HO3 H 0 1.083 2.088 7.075 10 M_MDN_00001 HO2 H 0 -0.502 -0.549 7.276 11 M_MDN_00001 H41 H 0 0.694 -0.835 4.392 12 M_MDN_00001 H42 H 0 2.010 -0.242 4.913 13 M_MDN_00001 HO7 H 0 -0.127 0.181 2.002 14 M_MDN_00001 HO8 H 0 2.181 2.505 3.791 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MDN_00001 O3 P1 SING 1 M_MDN_00001 O3 HO3 SING 2 M_MDN_00001 P1 O1 DOUB 3 M_MDN_00001 P1 O2 SING 4 M_MDN_00001 P1 C4 SING 5 M_MDN_00001 O2 HO2 SING 6 M_MDN_00001 C4 P5 SING 7 M_MDN_00001 C4 H41 SING 8 M_MDN_00001 C4 H42 SING 9 M_MDN_00001 P5 O6 DOUB 10 M_MDN_00001 P5 O7 SING 11 M_MDN_00001 P5 O8 SING 12 M_MDN_00001 O7 HO7 SING 13 M_MDN_00001 O8 HO8 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MDN_00001 SMILES 'C(P(=O)(O)O)P(=O)(O)O' M_MDN_00001 SMILES_CANONICAL 'C(P(=O)(O)O)P(=O)(O)O' M_MDN_00001 InChI 'InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)' M_MDN_00001 InChIKey MBKDYNNUVRNNRF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MDN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MEB_00001 # _pdbx_chem_comp_model.id M_MEB_00001 _pdbx_chem_comp_model.comp_id MEB # _pdbx_chem_comp_model_reference.model_id M_MEB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FEWRUW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MEB_00001 experiment_temperature 296.0 M_MEB_00001 publication_doi None M_MEB_00001 r_factor 9.38 M_MEB_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MEB_00001 C1 C 0 0.000 10.650 6.131 1 M_MEB_00001 C2 C 0 0.000 10.650 4.756 2 M_MEB_00001 C3 C 0 -1.299 10.906 6.236 3 M_MEB_00001 "C1'" C 0 1.299 10.394 6.236 4 M_MEB_00001 H2 H 0 -0.918 10.831 4.216 5 M_MEB_00001 H21 H 0 0.918 10.469 4.216 6 M_MEB_00001 H3 H 0 -1.497 10.955 7.222 7 M_MEB_00001 H31 H 0 -1.806 10.213 5.877 8 M_MEB_00001 H32 H 0 -1.497 11.749 5.872 9 M_MEB_00001 "H1'1" H 0 1.497 9.551 5.872 10 M_MEB_00001 "H1'2" H 0 1.806 11.087 5.877 11 M_MEB_00001 "H1'3" H 0 1.497 10.345 7.222 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MEB_00001 C1 C2 DOUB 1 M_MEB_00001 C1 C3 SING 2 M_MEB_00001 C1 "C1'" SING 3 M_MEB_00001 C2 H2 SING 4 M_MEB_00001 C2 H21 SING 5 M_MEB_00001 C3 H3 SING 6 M_MEB_00001 C3 H31 SING 7 M_MEB_00001 C3 H32 SING 8 M_MEB_00001 "C1'" "H1'1" SING 9 M_MEB_00001 "C1'" "H1'2" SING 10 M_MEB_00001 "C1'" "H1'3" SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MEB_00001 SMILES 'CC(=C)C' M_MEB_00001 SMILES_CANONICAL 'CC(=C)C' M_MEB_00001 InChI 'InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3' M_MEB_00001 InChIKey VQTUBCCKSQIDNK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MEB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MES_00001 # _pdbx_chem_comp_model.id M_MES_00001 _pdbx_chem_comp_model.comp_id MES # _pdbx_chem_comp_model_reference.model_id M_MES_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YAMXUG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MES_00001 experiment_temperature 100.0 M_MES_00001 publication_doi 10.1107/S1600536805009037 M_MES_00001 r_factor 4.64 M_MES_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MES_00001 O1 O 0 -1.914 1.833 0.183 1 M_MES_00001 C2 C 0 -2.566 3.093 -0.009 2 M_MES_00001 C3 C 0 -3.596 3.358 1.065 3 M_MES_00001 N4 N 1 -4.601 2.262 1.085 4 M_MES_00001 C5 C 0 -3.935 0.921 1.193 5 M_MES_00001 C6 C 0 -2.865 0.773 0.114 6 M_MES_00001 C7 C 0 -5.611 2.491 2.175 7 M_MES_00001 C8 C 0 -6.781 1.528 2.091 8 M_MES_00001 S S 0 -7.968 1.865 3.383 9 M_MES_00001 O1S O 0 -7.200 1.902 4.616 10 M_MES_00001 O2S O 0 -8.904 0.752 3.303 11 M_MES_00001 O3S O -1 -8.587 3.140 3.049 12 M_MES_00001 H21 H 0 -3.008 3.102 -0.895 13 M_MES_00001 H22 H 0 -1.890 3.817 0.001 14 M_MES_00001 H31 H 0 -3.150 3.417 1.947 15 M_MES_00001 H32 H 0 -4.049 4.221 0.889 16 M_MES_00001 HN4 H 0 -5.055 2.284 0.274 17 M_MES_00001 H51 H 0 -3.521 0.828 2.088 18 M_MES_00001 H52 H 0 -4.612 0.205 1.092 19 M_MES_00001 H61 H 0 -3.295 0.774 -0.777 20 M_MES_00001 H62 H 0 -2.401 -0.094 0.228 21 M_MES_00001 H71 H 0 -5.168 2.387 3.055 22 M_MES_00001 H72 H 0 -5.950 3.419 2.114 23 M_MES_00001 H81 H 0 -6.452 0.598 2.179 24 M_MES_00001 H82 H 0 -7.220 1.617 1.207 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MES_00001 O1 C2 SING 1 M_MES_00001 O1 C6 SING 2 M_MES_00001 C2 C3 SING 3 M_MES_00001 C2 H21 SING 4 M_MES_00001 C2 H22 SING 5 M_MES_00001 C3 N4 SING 6 M_MES_00001 C3 H31 SING 7 M_MES_00001 C3 H32 SING 8 M_MES_00001 N4 C5 SING 9 M_MES_00001 N4 C7 SING 10 M_MES_00001 N4 HN4 SING 11 M_MES_00001 C5 C6 SING 12 M_MES_00001 C5 H51 SING 13 M_MES_00001 C5 H52 SING 14 M_MES_00001 C6 H61 SING 15 M_MES_00001 C6 H62 SING 16 M_MES_00001 C7 C8 SING 17 M_MES_00001 C7 H71 SING 18 M_MES_00001 C7 H72 SING 19 M_MES_00001 C8 S SING 20 M_MES_00001 C8 H81 SING 21 M_MES_00001 C8 H82 SING 22 M_MES_00001 S O1S DOUB 23 M_MES_00001 S O2S DOUB 24 M_MES_00001 S O3S SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MES_00001 SMILES 'C1COCC[NH+]1CCS(=O)(=O)[O-]' M_MES_00001 SMILES_CANONICAL 'C1COCC[NH+]1CCS(=O)(=O)[O-]' M_MES_00001 InChI 'InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)' M_MES_00001 InChIKey SXGZJKUKBWWHRA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MES_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MEW_00001 # _pdbx_chem_comp_model.id M_MEW_00001 _pdbx_chem_comp_model.comp_id MEW # _pdbx_chem_comp_model_reference.model_id M_MEW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BOLGAK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MEW_00001 experiment_temperature 295.0 M_MEW_00001 publication_doi 10.1039/p29830000115 M_MEW_00001 r_factor 7.0 M_MEW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MEW_00001 CAN C 0 8.265 8.285 4.705 1 M_MEW_00001 CAT C 0 9.671 7.827 4.911 2 M_MEW_00001 NAO N 0 10.664 8.596 4.658 3 M_MEW_00001 CAV C 0 11.936 8.103 4.941 4 M_MEW_00001 CAK C 0 13.048 8.920 4.658 5 M_MEW_00001 CAG C 0 14.319 8.459 4.945 6 M_MEW_00001 CAH C 0 14.521 7.207 5.508 7 M_MEW_00001 CAL C 0 13.434 6.376 5.774 8 M_MEW_00001 CAW C 0 12.149 6.842 5.486 9 M_MEW_00001 CAU C 0 11.001 5.974 5.738 10 M_MEW_00001 OAC O 0 11.036 4.835 6.185 11 M_MEW_00001 NAQ N 0 9.811 6.549 5.412 12 M_MEW_00001 H1 H 0 8.348 9.243 4.194 13 M_MEW_00001 H2 H 0 7.846 7.559 4.457 14 M_MEW_00001 H3 H 0 8.029 8.478 3.952 15 M_MEW_00001 H4 H 0 12.906 9.798 4.277 16 M_MEW_00001 H5 H 0 15.051 9.062 4.464 17 M_MEW_00001 H6 H 0 15.564 7.089 5.666 18 M_MEW_00001 H7 H 0 13.686 5.494 6.405 19 M_MEW_00001 H8 H 0 9.323 6.373 5.769 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MEW_00001 CAK CAG DOUB 1 M_MEW_00001 CAK CAV SING 2 M_MEW_00001 CAG CAH SING 3 M_MEW_00001 NAO CAV SING 4 M_MEW_00001 NAO CAT DOUB 5 M_MEW_00001 CAV CAW DOUB 6 M_MEW_00001 CAN CAT SING 7 M_MEW_00001 CAT NAQ SING 8 M_MEW_00001 CAH CAL DOUB 9 M_MEW_00001 CAW CAL SING 10 M_MEW_00001 CAW CAU SING 11 M_MEW_00001 NAQ CAU SING 12 M_MEW_00001 CAU OAC DOUB 13 M_MEW_00001 CAN H1 SING 14 M_MEW_00001 CAN H2 SING 15 M_MEW_00001 CAN H3 SING 16 M_MEW_00001 CAK H4 SING 17 M_MEW_00001 CAG H5 SING 18 M_MEW_00001 CAH H6 SING 19 M_MEW_00001 CAL H7 SING 20 M_MEW_00001 NAQ H8 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MEW_00001 SMILES 'Cc1[nH]c(=O)c2ccccc2n1' M_MEW_00001 SMILES_CANONICAL 'Cc1[nH]c(=O)c2ccccc2n1' M_MEW_00001 InChI 'InChI=1S/C9H8N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)' M_MEW_00001 InChIKey FIEYHAAMDAPVCH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MEW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MEZ_00001 # _pdbx_chem_comp_model.id M_MEZ_00001 _pdbx_chem_comp_model.comp_id MEZ # _pdbx_chem_comp_model_reference.model_id M_MEZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WOQBAF02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MEZ_00001 experiment_temperature 180.0 M_MEZ_00001 publication_doi 10.1039/c2ce26496j M_MEZ_00001 r_factor 3.57 M_MEZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MEZ_00001 O4 O 0 5.535 12.415 -3.705 1 M_MEZ_00001 C5 C 0 5.617 11.247 -3.427 2 M_MEZ_00001 O3 O 0 4.927 10.305 -4.058 3 M_MEZ_00001 C3 C 0 6.499 10.720 -2.329 4 M_MEZ_00001 C4 C 0 6.736 9.245 -2.274 5 M_MEZ_00001 C2 C 0 6.991 11.650 -1.508 6 M_MEZ_00001 C1 C 0 7.857 11.404 -0.327 7 M_MEZ_00001 O1 O 0 8.409 12.538 0.106 8 M_MEZ_00001 O2 O 0 8.033 10.335 0.208 9 M_MEZ_00001 HO3 H 0 4.426 10.678 -4.619 10 M_MEZ_00001 H41 H 0 5.907 8.789 -2.021 11 M_MEZ_00001 H42 H 0 7.027 8.929 -3.155 12 M_MEZ_00001 H43 H 0 7.432 9.050 -1.611 13 M_MEZ_00001 H2 H 0 6.768 12.553 -1.697 14 M_MEZ_00001 HO1 H 0 8.936 12.395 0.816 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MEZ_00001 O4 C5 DOUB 1 M_MEZ_00001 C5 O3 SING 2 M_MEZ_00001 C5 C3 SING 3 M_MEZ_00001 O3 HO3 SING 4 M_MEZ_00001 C3 C4 SING 5 M_MEZ_00001 C3 C2 DOUB 6 M_MEZ_00001 C4 H41 SING 7 M_MEZ_00001 C4 H42 SING 8 M_MEZ_00001 C4 H43 SING 9 M_MEZ_00001 C2 C1 SING 10 M_MEZ_00001 C2 H2 SING 11 M_MEZ_00001 C1 O1 SING 12 M_MEZ_00001 C1 O2 DOUB 13 M_MEZ_00001 O1 HO1 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MEZ_00001 SMILES 'CC(=CC(=O)O)C(=O)O' M_MEZ_00001 SMILES_CANONICAL 'C/C(=C\C(=O)O)/C(=O)O' M_MEZ_00001 InChI 'InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+' M_MEZ_00001 InChIKey HNEGQIOMVPPMNR-NSCUHMNNSA-N # _pdbx_chem_comp_model_audit.model_id M_MEZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MFU_00001 # _pdbx_chem_comp_model.id M_MFU_00001 _pdbx_chem_comp_model.comp_id MFU # _pdbx_chem_comp_model_reference.model_id M_MFU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZIPE01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MFU_00001 experiment_temperature 295.0 M_MFU_00001 publication_doi '10.1016/0008-6215(93)87030-V' M_MFU_00001 r_factor 4.3 M_MFU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MFU_00001 C1 C 0 1.771 4.069 3.334 1 M_MFU_00001 C2 C 0 0.905 3.613 4.503 2 M_MFU_00001 C3 C 0 -0.469 3.177 4.006 3 M_MFU_00001 C4 C 0 -0.329 2.136 2.906 4 M_MFU_00001 C5 C 0 0.538 2.732 1.796 5 M_MFU_00001 C6 C 0 0.789 1.790 0.640 6 M_MFU_00001 O1 O 0 1.265 5.285 2.867 7 M_MFU_00001 O2 O 0 0.822 4.607 5.516 8 M_MFU_00001 O3 O 0 -1.261 2.654 5.056 9 M_MFU_00001 O4 O 0 0.190 0.900 3.375 10 M_MFU_00001 O5 O 0 1.834 3.085 2.328 11 M_MFU_00001 CM C 0 2.151 5.951 1.993 12 M_MFU_00001 H1 H 0 2.745 4.165 3.496 13 M_MFU_00001 H2 H 0 1.355 3.040 4.925 14 M_MFU_00001 H3 H 0 -0.840 4.001 3.625 15 M_MFU_00001 H4 H 0 -1.208 1.892 2.502 16 M_MFU_00001 H5 H 0 0.171 3.559 1.411 17 M_MFU_00001 H61 H 0 1.181 2.056 -0.169 18 M_MFU_00001 H62 H 0 1.273 0.916 0.862 19 M_MFU_00001 H63 H 0 -0.121 1.147 0.333 20 M_MFU_00001 HO2 H 0 0.407 5.176 5.122 21 M_MFU_00001 HO3 H 0 -1.462 3.165 5.568 22 M_MFU_00001 HO4 H 0 0.992 0.997 3.420 23 M_MFU_00001 HM1 H 0 1.863 6.637 1.748 24 M_MFU_00001 HM2 H 0 2.953 6.069 2.330 25 M_MFU_00001 HM3 H 0 2.363 5.371 1.213 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MFU_00001 C1 C2 SING 1 M_MFU_00001 C1 O1 SING 2 M_MFU_00001 C1 O5 SING 3 M_MFU_00001 C1 H1 SING 4 M_MFU_00001 C2 C3 SING 5 M_MFU_00001 C2 O2 SING 6 M_MFU_00001 C2 H2 SING 7 M_MFU_00001 C3 C4 SING 8 M_MFU_00001 C3 O3 SING 9 M_MFU_00001 C3 H3 SING 10 M_MFU_00001 C4 C5 SING 11 M_MFU_00001 C4 O4 SING 12 M_MFU_00001 C4 H4 SING 13 M_MFU_00001 C5 C6 SING 14 M_MFU_00001 C5 O5 SING 15 M_MFU_00001 C5 H5 SING 16 M_MFU_00001 C6 H61 SING 17 M_MFU_00001 C6 H62 SING 18 M_MFU_00001 C6 H63 SING 19 M_MFU_00001 O1 CM SING 20 M_MFU_00001 O2 HO2 SING 21 M_MFU_00001 O3 HO3 SING 22 M_MFU_00001 O4 HO4 SING 23 M_MFU_00001 CM HM1 SING 24 M_MFU_00001 CM HM2 SING 25 M_MFU_00001 CM HM3 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MFU_00001 SMILES 'CC1C(C(C(C(O1)OC)O)O)O' M_MFU_00001 SMILES_CANONICAL 'C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O' M_MFU_00001 InChI ;InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1 ; M_MFU_00001 InChIKey OHWCAVRRXKJCRB-CXNFULCWSA-N # _pdbx_chem_comp_model_audit.model_id M_MFU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MFW_00001 # _pdbx_chem_comp_model.id M_MFW_00001 _pdbx_chem_comp_model.comp_id MFW # _pdbx_chem_comp_model_reference.model_id M_MFW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ENOCUG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MFW_00001 experiment_temperature 200.0 M_MFW_00001 publication_doi 10.1107/S0108270111004069 M_MFW_00001 r_factor 3.48 M_MFW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MFW_00001 C1 C 0 1.834 8.516 1.930 1 M_MFW_00001 O1 O 0 2.596 6.186 4.505 2 M_MFW_00001 C2 C 0 3.117 7.884 1.394 3 M_MFW_00001 C3 C 0 3.253 6.605 2.207 4 M_MFW_00001 C4 C 0 2.579 6.895 3.524 5 M_MFW_00001 C5 C 0 1.878 8.229 3.415 6 M_MFW_00001 H1 H 0 1.055 8.057 1.533 7 M_MFW_00001 H2 H 0 1.777 9.463 1.724 8 M_MFW_00001 H4 H 0 3.108 7.723 0.430 9 M_MFW_00001 H5 H 0 3.888 8.443 1.576 10 M_MFW_00001 H6 H 0 4.156 6.338 2.374 11 M_MFW_00001 H7 H 0 2.755 5.864 1.774 12 M_MFW_00001 H9 H 0 2.457 8.854 3.886 13 M_MFW_00001 H10 H 0 1.033 8.193 3.864 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MFW_00001 C5 C1 SING 1 M_MFW_00001 C5 C4 SING 2 M_MFW_00001 O1 C4 DOUB 3 M_MFW_00001 C1 C2 SING 4 M_MFW_00001 C4 C3 SING 5 M_MFW_00001 C3 C2 SING 6 M_MFW_00001 C1 H1 SING 7 M_MFW_00001 C1 H2 SING 8 M_MFW_00001 C2 H4 SING 9 M_MFW_00001 C2 H5 SING 10 M_MFW_00001 C3 H6 SING 11 M_MFW_00001 C3 H7 SING 12 M_MFW_00001 C5 H9 SING 13 M_MFW_00001 C5 H10 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MFW_00001 SMILES 'C1CCC(=O)C1' M_MFW_00001 SMILES_CANONICAL 'C1CCC(=O)C1' M_MFW_00001 InChI InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 M_MFW_00001 InChIKey BGTOWKSIORTVQH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MFW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MG7_00001 # _pdbx_chem_comp_model.id M_MG7_00001 _pdbx_chem_comp_model.comp_id MG7 # _pdbx_chem_comp_model_reference.model_id M_MG7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CAXWIH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MG7_00001 experiment_temperature 295.0 M_MG7_00001 publication_doi None M_MG7_00001 r_factor 7.5 M_MG7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MG7_00001 N9 N 0 3.696 1.432 2.813 1 M_MG7_00001 C8 C 0 2.431 1.702 2.355 2 M_MG7_00001 N7 N 1 2.083 2.935 2.744 3 M_MG7_00001 C5 C 0 3.073 3.397 3.598 4 M_MG7_00001 C6 C 0 3.160 4.565 4.422 5 M_MG7_00001 O6 O 0 2.341 5.511 4.508 6 M_MG7_00001 N1 N 0 4.338 4.582 5.158 7 M_MG7_00001 C2 C 0 5.323 3.599 5.112 8 M_MG7_00001 N2 N 0 6.413 3.794 5.852 9 M_MG7_00001 N3 N 0 5.215 2.534 4.321 10 M_MG7_00001 C4 C 0 4.070 2.475 3.669 11 M_MG7_00001 "O5'" O 0 1.254 -2.199 2.558 12 M_MG7_00001 "C5'" C 0 2.387 -2.609 1.830 13 M_MG7_00001 "C4'" C 0 3.688 -1.967 2.248 14 M_MG7_00001 "O4'" O 0 3.684 -0.572 1.713 15 M_MG7_00001 "C1'" C 0 4.527 0.218 2.565 16 M_MG7_00001 CN7 C 0 0.780 3.518 2.468 17 M_MG7_00001 "C2'" C 0 4.813 -0.574 3.849 18 M_MG7_00001 "O2'" O 0 6.153 -1.037 3.749 19 M_MG7_00001 "C3'" C 0 3.897 -1.778 3.722 20 M_MG7_00001 "O3'" O 0 4.362 -2.925 4.363 21 M_MG7_00001 H8 H 0 1.803 0.985 1.702 22 M_MG7_00001 HN1 H 0 4.451 5.430 5.828 23 M_MG7_00001 HN21 H 0 6.515 4.632 6.484 24 M_MG7_00001 HN22 H 0 7.218 3.005 5.761 25 M_MG7_00001 "HO5'" H 0 0.978 -1.272 1.807 26 M_MG7_00001 "H5'1" H 0 2.176 -2.449 0.801 27 M_MG7_00001 "H5'2" H 0 2.496 -3.667 1.930 28 M_MG7_00001 "H4'" H 0 4.478 -2.580 1.891 29 M_MG7_00001 "H1'" H 0 5.499 0.422 2.163 30 M_MG7_00001 H71 H 0 0.825 4.622 2.541 31 M_MG7_00001 H72 H 0 0.453 3.338 1.418 32 M_MG7_00001 H73 H 0 0.098 3.183 3.147 33 M_MG7_00001 "H2'" H 0 4.646 -0.001 4.782 34 M_MG7_00001 "HO2'" H 0 6.759 -0.651 4.226 35 M_MG7_00001 "H3'" H 0 2.983 -1.589 4.204 36 M_MG7_00001 "HO3'" H 0 5.231 -3.140 4.198 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MG7_00001 N9 C8 SING 1 M_MG7_00001 N9 C4 SING 2 M_MG7_00001 N9 "C1'" SING 3 M_MG7_00001 C8 N7 DOUB 4 M_MG7_00001 C8 H8 SING 5 M_MG7_00001 N7 C5 SING 6 M_MG7_00001 N7 CN7 SING 7 M_MG7_00001 C5 C6 SING 8 M_MG7_00001 C5 C4 DOUB 9 M_MG7_00001 C6 O6 DOUB 10 M_MG7_00001 C6 N1 SING 11 M_MG7_00001 N1 C2 SING 12 M_MG7_00001 N1 HN1 SING 13 M_MG7_00001 C2 N2 SING 14 M_MG7_00001 C2 N3 DOUB 15 M_MG7_00001 N2 HN21 SING 16 M_MG7_00001 N2 HN22 SING 17 M_MG7_00001 N3 C4 SING 18 M_MG7_00001 "O5'" "C5'" SING 19 M_MG7_00001 "O5'" "HO5'" SING 20 M_MG7_00001 "C5'" "C4'" SING 21 M_MG7_00001 "C5'" "H5'1" SING 22 M_MG7_00001 "C5'" "H5'2" SING 23 M_MG7_00001 "C4'" "O4'" SING 24 M_MG7_00001 "C4'" "C3'" SING 25 M_MG7_00001 "C4'" "H4'" SING 26 M_MG7_00001 "O4'" "C1'" SING 27 M_MG7_00001 "C1'" "C2'" SING 28 M_MG7_00001 "C1'" "H1'" SING 29 M_MG7_00001 CN7 H71 SING 30 M_MG7_00001 CN7 H72 SING 31 M_MG7_00001 CN7 H73 SING 32 M_MG7_00001 "C2'" "O2'" SING 33 M_MG7_00001 "C2'" "C3'" SING 34 M_MG7_00001 "C2'" "H2'" SING 35 M_MG7_00001 "O2'" "HO2'" SING 36 M_MG7_00001 "C3'" "O3'" SING 37 M_MG7_00001 "C3'" "H3'" SING 38 M_MG7_00001 "O3'" "HO3'" SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MG7_00001 SMILES 'C[n+]1cn(c2c1c(=O)[nH]c(n2)N)C3C(C(C(O3)CO)O)O' M_MG7_00001 SMILES_CANONICAL 'C[n+]1cn(c2c1c(=O)[nH]c(n2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O' M_MG7_00001 InChI ;InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 ; M_MG7_00001 InChIKey OGHAROSJZRTIOK-KQYNXXCUSA-O # _pdbx_chem_comp_model_audit.model_id M_MG7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MGL_00001 # _pdbx_chem_comp_model.id M_MGL_00001 _pdbx_chem_comp_model.comp_id MGL # _pdbx_chem_comp_model_reference.model_id M_MGL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MBDGPH10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MGL_00001 experiment_temperature 295.0 M_MGL_00001 publication_doi 10.1107/S0567740877004579 M_MGL_00001 r_factor 3.5 M_MGL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MGL_00001 C1 C 0 -1.465 2.799 6.004 1 M_MGL_00001 C2 C 0 -0.520 2.840 4.812 2 M_MGL_00001 C3 C 0 0.728 3.596 5.219 3 M_MGL_00001 C4 C 0 0.371 4.974 5.775 4 M_MGL_00001 C5 C 0 -0.687 4.869 6.872 5 M_MGL_00001 C6 C 0 -1.204 6.226 7.306 6 M_MGL_00001 C7 C 0 -3.462 1.828 6.759 7 M_MGL_00001 O1 O 0 -2.619 2.133 5.646 8 M_MGL_00001 O2 O 0 -0.163 1.525 4.396 9 M_MGL_00001 O3 O 0 1.562 3.726 4.071 10 M_MGL_00001 O4 O 0 1.536 5.585 6.325 11 M_MGL_00001 O5 O 0 -1.817 4.144 6.349 12 M_MGL_00001 O6 O 0 -2.060 6.166 8.433 13 M_MGL_00001 H1 H 0 -1.041 2.393 6.831 14 M_MGL_00001 H2 H 0 -1.018 3.293 4.064 15 M_MGL_00001 H3 H 0 1.234 3.077 5.943 16 M_MGL_00001 H4 H 0 0.030 5.523 5.055 17 M_MGL_00001 H5 H 0 -0.320 4.400 7.616 18 M_MGL_00001 H61 H 0 -1.665 6.667 6.523 19 M_MGL_00001 H62 H 0 -0.483 6.779 7.582 20 M_MGL_00001 H71 H 0 -4.281 1.331 6.421 21 M_MGL_00001 H72 H 0 -2.988 1.345 7.411 22 M_MGL_00001 H73 H 0 -3.798 2.646 7.172 23 M_MGL_00001 HO2 H 0 -0.728 1.256 3.825 24 M_MGL_00001 HO3 H 0 2.237 4.229 4.201 25 M_MGL_00001 HO4 H 0 1.829 6.132 5.772 26 M_MGL_00001 HO6 H 0 -2.743 5.664 8.299 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MGL_00001 C1 C2 SING 1 M_MGL_00001 C1 O1 SING 2 M_MGL_00001 C1 O5 SING 3 M_MGL_00001 C1 H1 SING 4 M_MGL_00001 C2 C3 SING 5 M_MGL_00001 C2 O2 SING 6 M_MGL_00001 C2 H2 SING 7 M_MGL_00001 C3 C4 SING 8 M_MGL_00001 C3 O3 SING 9 M_MGL_00001 C3 H3 SING 10 M_MGL_00001 C4 C5 SING 11 M_MGL_00001 C4 O4 SING 12 M_MGL_00001 C4 H4 SING 13 M_MGL_00001 C5 C6 SING 14 M_MGL_00001 C5 O5 SING 15 M_MGL_00001 C5 H5 SING 16 M_MGL_00001 C6 O6 SING 17 M_MGL_00001 C6 H61 SING 18 M_MGL_00001 C6 H62 SING 19 M_MGL_00001 C7 O1 SING 20 M_MGL_00001 C7 H71 SING 21 M_MGL_00001 C7 H72 SING 22 M_MGL_00001 C7 H73 SING 23 M_MGL_00001 O2 HO2 SING 24 M_MGL_00001 O3 HO3 SING 25 M_MGL_00001 O4 HO4 SING 26 M_MGL_00001 O6 HO6 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MGL_00001 SMILES 'COC1C(C(C(C(O1)CO)O)O)O' M_MGL_00001 SMILES_CANONICAL 'CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O' M_MGL_00001 InChI ;InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 ; M_MGL_00001 InChIKey HOVAGTYPODGVJG-XUUWZHRGSA-N # _pdbx_chem_comp_model_audit.model_id M_MGL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MIL_00001 # _pdbx_chem_comp_model.id M_MIL_00001 _pdbx_chem_comp_model.comp_id MIL # _pdbx_chem_comp_model_reference.model_id M_MIL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FILGEM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MIL_00001 experiment_temperature 295.0 M_MIL_00001 publication_doi 10.1107/S0108270187091996 M_MIL_00001 r_factor 6.0 M_MIL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MIL_00001 C1 C 0 -2.628 1.243 12.933 1 M_MIL_00001 C2 C 0 -1.388 1.573 13.456 2 M_MIL_00001 C4 C 0 -1.122 -0.633 14.465 3 M_MIL_00001 C5 C 0 -2.368 -0.993 13.845 4 M_MIL_00001 C6 C 0 -3.088 -0.068 13.127 5 M_MIL_00001 C2A C 0 -0.667 2.873 13.267 6 M_MIL_00001 C5A C 0 -2.846 -2.334 14.023 7 M_MIL_00001 "C1'" C 0 -3.486 2.200 12.192 8 M_MIL_00001 "C2'" C 0 -3.712 3.501 12.635 9 M_MIL_00001 "C3'" C 0 -4.576 4.307 11.921 10 M_MIL_00001 "C5'" C 0 -5.018 2.677 10.410 11 M_MIL_00001 "C6'" C 0 -4.156 1.799 11.042 12 M_MIL_00001 O4 O 0 -0.447 -1.374 15.194 13 M_MIL_00001 N3 N 0 -0.715 0.649 14.190 14 M_MIL_00001 N5A N 0 -3.247 -3.394 14.144 15 M_MIL_00001 "N4'" N 0 -5.240 3.928 10.824 16 M_MIL_00001 H6 H 0 -3.960 -0.323 12.758 17 M_MIL_00001 H2A1 H 0 -0.869 3.491 14.081 18 M_MIL_00001 H2A2 H 0 -0.931 3.309 12.393 19 M_MIL_00001 H2A3 H 0 0.290 2.714 13.153 20 M_MIL_00001 "H2'" H 0 -3.279 3.834 13.488 21 M_MIL_00001 "H3'" H 0 -4.692 5.226 12.256 22 M_MIL_00001 "H5'" H 0 -5.442 2.381 9.504 23 M_MIL_00001 "H6'" H 0 -4.002 0.918 10.629 24 M_MIL_00001 HN3 H 0 0.088 0.848 14.476 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MIL_00001 C1 C2 DOUB 1 M_MIL_00001 C1 C6 SING 2 M_MIL_00001 C1 "C1'" SING 3 M_MIL_00001 C2 C2A SING 4 M_MIL_00001 C2 N3 SING 5 M_MIL_00001 C4 C5 SING 6 M_MIL_00001 C4 O4 DOUB 7 M_MIL_00001 C4 N3 SING 8 M_MIL_00001 C5 C6 DOUB 9 M_MIL_00001 C5 C5A SING 10 M_MIL_00001 C6 H6 SING 11 M_MIL_00001 C2A H2A1 SING 12 M_MIL_00001 C2A H2A2 SING 13 M_MIL_00001 C2A H2A3 SING 14 M_MIL_00001 C5A N5A TRIP 15 M_MIL_00001 "C1'" "C2'" DOUB 16 M_MIL_00001 "C1'" "C6'" SING 17 M_MIL_00001 "C2'" "C3'" SING 18 M_MIL_00001 "C2'" "H2'" SING 19 M_MIL_00001 "C3'" "N4'" DOUB 20 M_MIL_00001 "C3'" "H3'" SING 21 M_MIL_00001 "C5'" "C6'" DOUB 22 M_MIL_00001 "C5'" "N4'" SING 23 M_MIL_00001 "C5'" "H5'" SING 24 M_MIL_00001 "C6'" "H6'" SING 25 M_MIL_00001 N3 HN3 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MIL_00001 SMILES 'Cc1c(cc(c(=O)[nH]1)C#N)c2ccncc2' M_MIL_00001 SMILES_CANONICAL 'Cc1c(cc(c(=O)[nH]1)C#N)c2ccncc2' M_MIL_00001 InChI ;InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) ; M_MIL_00001 InChIKey PZRHRDRVRGEVNW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MIL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ML1_00001 # _pdbx_chem_comp_model.id M_ML1_00001 _pdbx_chem_comp_model.comp_id ML1 # _pdbx_chem_comp_model_reference.model_id M_ML1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MELATN01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ML1_00001 experiment_temperature 295.0 M_ML1_00001 publication_doi 10.1107/S0567740874002287 M_ML1_00001 r_factor 3.6 M_ML1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ML1_00001 C1 C 0 4.124 1.796 -6.334 1 M_ML1_00001 C2 C 0 3.700 1.576 -9.257 2 M_ML1_00001 C3 C 0 1.790 7.682 -9.383 3 M_ML1_00001 C4 C 0 5.097 1.320 -4.153 4 M_ML1_00001 C5 C 0 5.529 1.857 -2.829 5 M_ML1_00001 C6 C 0 3.709 3.001 -7.126 6 M_ML1_00001 C8 C 0 2.973 3.656 -9.522 7 M_ML1_00001 C9 C 0 2.571 4.999 -9.418 8 M_ML1_00001 C12 C 0 2.512 3.680 -11.920 9 M_ML1_00001 C13 C 0 2.929 3.019 -10.768 10 M_ML1_00001 C7 C 0 3.475 2.722 -8.572 11 M_ML1_00001 C10 C 0 2.165 5.647 -10.553 12 M_ML1_00001 C11 C 0 2.136 4.989 -11.785 13 M_ML1_00001 N1 N 0 4.519 2.171 -4.991 14 M_ML1_00001 N2 N 0 3.355 1.735 -10.573 15 M_ML1_00001 O1 O 0 1.768 6.968 -10.597 16 M_ML1_00001 O2 O 0 5.259 0.134 -4.460 17 M_ML1_00001 H11 H 0 3.320 1.055 -6.274 18 M_ML1_00001 H12A H 0 4.991 1.295 -6.783 19 M_ML1_00001 H2 H 0 4.004 0.620 -8.920 20 M_ML1_00001 H31 H 0 1.151 7.235 -8.580 21 M_ML1_00001 H32 H 0 1.496 8.632 -9.666 22 M_ML1_00001 H33 H 0 2.763 7.614 -8.852 23 M_ML1_00001 H51 H 0 6.522 1.601 -2.612 24 M_ML1_00001 H52 H 0 4.849 1.508 -2.086 25 M_ML1_00001 H53 H 0 5.517 2.942 -2.781 26 M_ML1_00001 H61 H 0 2.839 3.405 -6.698 27 M_ML1_00001 H62 H 0 4.453 3.756 -6.986 28 M_ML1_00001 H9 H 0 2.575 5.505 -8.496 29 M_ML1_00001 H12 H 0 2.463 3.183 -12.871 30 M_ML1_00001 H111 H 0 1.785 5.523 -12.616 31 M_ML1_00001 HN1 H 0 4.368 3.081 -4.714 32 M_ML1_00001 H16 H 0 3.508 1.138 -11.226 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ML1_00001 C1 C6 SING 1 M_ML1_00001 C1 N1 SING 2 M_ML1_00001 C1 H11 SING 3 M_ML1_00001 C1 H12A SING 4 M_ML1_00001 C2 C7 DOUB 5 M_ML1_00001 C2 H2 SING 6 M_ML1_00001 C3 H31 SING 7 M_ML1_00001 C3 H32 SING 8 M_ML1_00001 C3 H33 SING 9 M_ML1_00001 C4 N1 SING 10 M_ML1_00001 C5 C4 SING 11 M_ML1_00001 C5 H51 SING 12 M_ML1_00001 C5 H52 SING 13 M_ML1_00001 C5 H53 SING 14 M_ML1_00001 C6 H61 SING 15 M_ML1_00001 C6 H62 SING 16 M_ML1_00001 C8 C9 SING 17 M_ML1_00001 C8 C7 SING 18 M_ML1_00001 C9 H9 SING 19 M_ML1_00001 C12 C11 DOUB 20 M_ML1_00001 C12 C13 SING 21 M_ML1_00001 C12 H12 SING 22 M_ML1_00001 C13 C8 DOUB 23 M_ML1_00001 C7 C6 SING 24 M_ML1_00001 C10 O1 SING 25 M_ML1_00001 C10 C9 DOUB 26 M_ML1_00001 C11 C10 SING 27 M_ML1_00001 C11 H111 SING 28 M_ML1_00001 N1 HN1 SING 29 M_ML1_00001 N2 C13 SING 30 M_ML1_00001 N2 C2 SING 31 M_ML1_00001 O1 C3 SING 32 M_ML1_00001 O2 C4 DOUB 33 M_ML1_00001 N2 H16 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ML1_00001 SMILES 'CC(=O)NCCc1c[nH]c2c1cc(cc2)OC' M_ML1_00001 SMILES_CANONICAL 'CC(=O)NCCc1c[nH]c2c1cc(cc2)OC' M_ML1_00001 InChI ;InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) ; M_ML1_00001 InChIKey DRLFMBDRBRZALE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ML1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MLA_00001 # _pdbx_chem_comp_model.id M_MLA_00001 _pdbx_chem_comp_model.comp_id MLA # _pdbx_chem_comp_model_reference.model_id M_MLA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HIJYEF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MLA_00001 experiment_temperature 298.0 M_MLA_00001 publication_doi 10.1021/ol071329t M_MLA_00001 r_factor 2.87 M_MLA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MLA_00001 C1 C 0 8.139 12.444 7.227 1 M_MLA_00001 O1A O 0 7.168 12.983 6.322 2 M_MLA_00001 O1B O 0 8.898 12.863 7.879 3 M_MLA_00001 C2 C 0 7.670 11.072 6.891 4 M_MLA_00001 C3 C 0 8.694 10.093 7.140 5 M_MLA_00001 O3A O 0 9.883 10.174 7.061 6 M_MLA_00001 O3B O 0 8.124 8.905 7.529 7 M_MLA_00001 H1A H 0 6.974 13.950 6.083 8 M_MLA_00001 HC21 H 0 6.908 10.911 7.448 9 M_MLA_00001 HC22 H 0 7.447 11.057 6.057 10 M_MLA_00001 H3B H 0 8.775 8.265 7.688 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MLA_00001 C1 O1A SING 1 M_MLA_00001 C1 O1B DOUB 2 M_MLA_00001 C1 C2 SING 3 M_MLA_00001 O1A H1A SING 4 M_MLA_00001 C2 C3 SING 5 M_MLA_00001 C2 HC21 SING 6 M_MLA_00001 C2 HC22 SING 7 M_MLA_00001 C3 O3A DOUB 8 M_MLA_00001 C3 O3B SING 9 M_MLA_00001 O3B H3B SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MLA_00001 SMILES 'C(C(=O)O)C(=O)O' M_MLA_00001 SMILES_CANONICAL 'C(C(=O)O)C(=O)O' M_MLA_00001 InChI 'InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)' M_MLA_00001 InChIKey OFOBLEOULBTSOW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MLA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MLB_00001 # _pdbx_chem_comp_model.id M_MLB_00001 _pdbx_chem_comp_model.comp_id MLB # _pdbx_chem_comp_model_reference.model_id M_MLB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MELIBM01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MLB_00001 experiment_temperature 295.0 M_MLB_00001 publication_doi None M_MLB_00001 r_factor 4.4 M_MLB_00001 all_atoms_have_sites Y M_MLB_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MLB_00001 C1 C 0 8.120 2.782 -5.614 1 M_MLB_00001 O1 O 0 7.195 1.890 -5.053 2 M_MLB_00001 C2 C 0 7.999 2.722 -7.137 3 M_MLB_00001 O2 O 0 6.697 3.072 -7.545 4 M_MLB_00001 C3 C 0 8.462 1.362 -7.641 5 M_MLB_00001 O3 O 0 8.411 1.285 -9.055 6 M_MLB_00001 C4 C 0 9.876 1.071 -7.113 7 M_MLB_00001 O4 O 0 10.763 2.007 -7.722 8 M_MLB_00001 C5 C 0 9.892 1.205 -5.595 9 M_MLB_00001 O5 O 0 9.444 2.524 -5.206 10 M_MLB_00001 C6 C 0 11.275 1.042 -4.995 11 M_MLB_00001 O6 O 0 11.222 1.026 -3.563 12 M_MLB_00001 "C1'" C 0 3.792 0.419 -2.984 13 M_MLB_00001 "O1'" O 0 3.547 0.905 -1.719 14 M_MLB_00001 "C2'" C 0 4.226 -1.021 -2.863 15 M_MLB_00001 "O2'" O 0 3.303 -1.774 -2.077 16 M_MLB_00001 "C3'" C 0 5.641 -1.182 -2.336 17 M_MLB_00001 "O3'" O 0 6.081 -2.520 -2.473 18 M_MLB_00001 "C4'" C 0 6.620 -0.251 -3.027 19 M_MLB_00001 "O4'" O 0 7.907 -0.276 -2.397 20 M_MLB_00001 "C5'" C 0 6.055 1.167 -3.037 21 M_MLB_00001 "O5'" O 0 4.779 1.163 -3.697 22 M_MLB_00001 "C6'" C 0 6.926 2.195 -3.686 23 M_MLB_00001 H1 H 0 7.923 3.714 -5.324 24 M_MLB_00001 H2 H 0 8.666 3.375 -7.496 25 M_MLB_00001 HO2 H 0 6.120 2.611 -7.300 26 M_MLB_00001 H3 H 0 7.812 0.710 -7.300 27 M_MLB_00001 HO3 H 0 8.951 1.748 -9.375 28 M_MLB_00001 H4 H 0 10.153 0.153 -7.345 29 M_MLB_00001 HO4 H 0 11.513 1.715 -7.719 30 M_MLB_00001 H5 H 0 9.330 0.524 -5.217 31 M_MLB_00001 H6 H 0 11.845 1.879 -5.217 32 M_MLB_00001 H6A H 0 11.671 0.098 -5.333 33 M_MLB_00001 HO6 H 0 10.833 0.065 -3.472 34 M_MLB_00001 "H1'" H 0 2.941 0.579 -3.526 35 M_MLB_00001 "HO1'" H 0 3.305 1.573 -1.789 36 M_MLB_00001 "H2'" H 0 4.207 -1.409 -3.713 37 M_MLB_00001 "HO2'" H 0 3.289 -1.518 -1.407 38 M_MLB_00001 "H3'" H 0 5.661 -0.950 -1.442 39 M_MLB_00001 "HO3'" H 0 5.677 -2.928 -2.048 40 M_MLB_00001 "H4'" H 0 6.737 -0.535 -3.926 41 M_MLB_00001 "HO4'" H 0 7.875 0.076 -1.674 42 M_MLB_00001 "H5'" H 0 5.946 1.344 -2.155 43 M_MLB_00001 "H6'" H 0 6.500 3.026 -3.650 44 M_MLB_00001 "H6'A" H 0 7.701 2.250 -3.152 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MLB_00001 C1 O1 SING 1 M_MLB_00001 C1 C2 SING 2 M_MLB_00001 C1 O5 SING 3 M_MLB_00001 O1 "C6'" SING 4 M_MLB_00001 C2 O2 SING 5 M_MLB_00001 C2 C3 SING 6 M_MLB_00001 C3 O3 SING 7 M_MLB_00001 C3 C4 SING 8 M_MLB_00001 C4 O4 SING 9 M_MLB_00001 C4 C5 SING 10 M_MLB_00001 C5 O5 SING 11 M_MLB_00001 C5 C6 SING 12 M_MLB_00001 C6 O6 SING 13 M_MLB_00001 "C1'" "O1'" SING 14 M_MLB_00001 "C1'" "C2'" SING 15 M_MLB_00001 "C1'" "O5'" SING 16 M_MLB_00001 "C2'" "O2'" SING 17 M_MLB_00001 "C2'" "C3'" SING 18 M_MLB_00001 "C3'" "O3'" SING 19 M_MLB_00001 "C3'" "C4'" SING 20 M_MLB_00001 "C4'" "O4'" SING 21 M_MLB_00001 "C4'" "C5'" SING 22 M_MLB_00001 "C5'" "O5'" SING 23 M_MLB_00001 "C5'" "C6'" SING 24 M_MLB_00001 C1 H1 SING 25 M_MLB_00001 C2 H2 SING 26 M_MLB_00001 O2 HO2 SING 27 M_MLB_00001 C3 H3 SING 28 M_MLB_00001 O3 HO3 SING 29 M_MLB_00001 C4 H4 SING 30 M_MLB_00001 O4 HO4 SING 31 M_MLB_00001 C5 H5 SING 32 M_MLB_00001 C6 H6 SING 33 M_MLB_00001 C6 H6A SING 34 M_MLB_00001 O6 HO6 SING 35 M_MLB_00001 "C1'" "H1'" SING 36 M_MLB_00001 "O1'" "HO1'" SING 37 M_MLB_00001 "C2'" "H2'" SING 38 M_MLB_00001 "O2'" "HO2'" SING 39 M_MLB_00001 "C3'" "H3'" SING 40 M_MLB_00001 "O3'" "HO3'" SING 41 M_MLB_00001 "C4'" "H4'" SING 42 M_MLB_00001 "O4'" "HO4'" SING 43 M_MLB_00001 "C5'" "H5'" SING 44 M_MLB_00001 "C6'" "H6'" SING 45 M_MLB_00001 "C6'" "H6'A" SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MLB_00001 SMILES 'C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O' M_MLB_00001 SMILES_CANONICAL ;C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O ; M_MLB_00001 InChI ;InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11+,12+/m1/s1 ; M_MLB_00001 InChIKey DLRVVLDZNNYCBX-CQHUIXDMSA-N # _pdbx_chem_comp_model_audit.model_id M_MLB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MLI_00001 # _pdbx_chem_comp_model.id M_MLI_00001 _pdbx_chem_comp_model.comp_id MLI # _pdbx_chem_comp_model_reference.model_id M_MLI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CAMALD02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MLI_00001 experiment_temperature 295.0 M_MLI_00001 publication_doi 10.1107/S0567740878009139 M_MLI_00001 r_factor 2.2 M_MLI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MLI_00001 C1 C 0 -1.731 4.995 8.257 1 M_MLI_00001 C2 C 0 -0.383 5.728 8.201 2 M_MLI_00001 C3 C 0 -2.498 5.148 6.949 3 M_MLI_00001 O6 O 0 -0.022 6.414 9.187 4 M_MLI_00001 O7 O -1 0.313 5.576 7.168 5 M_MLI_00001 O8 O 0 -2.055 4.575 5.903 6 M_MLI_00001 O9 O -1 -3.534 5.869 6.983 7 M_MLI_00001 H11 H 0 -1.529 4.007 8.396 8 M_MLI_00001 H12 H 0 -2.280 5.324 8.980 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MLI_00001 C1 C2 SING 1 M_MLI_00001 C1 C3 SING 2 M_MLI_00001 C1 H11 SING 3 M_MLI_00001 C1 H12 SING 4 M_MLI_00001 C2 O6 DOUB 5 M_MLI_00001 C2 O7 SING 6 M_MLI_00001 C3 O8 DOUB 7 M_MLI_00001 C3 O9 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MLI_00001 SMILES 'C(C(=O)[O-])C(=O)[O-]' M_MLI_00001 SMILES_CANONICAL 'C(C(=O)[O-])C(=O)[O-]' M_MLI_00001 InChI 'InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2' M_MLI_00001 InChIKey OFOBLEOULBTSOW-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_MLI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MLO_00001 # _pdbx_chem_comp_model.id M_MLO_00001 _pdbx_chem_comp_model.comp_id MLO # _pdbx_chem_comp_model_reference.model_id M_MLO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KASJEU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MLO_00001 experiment_temperature 273.0 M_MLO_00001 publication_doi 10.1107/S1600536805025638 M_MLO_00001 r_factor 5.56 M_MLO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MLO_00001 CAA C 0 4.090 10.451 1.523 1 M_MLO_00001 CAB C 0 9.315 3.934 1.781 2 M_MLO_00001 OAC O 0 4.015 6.823 7.588 3 M_MLO_00001 OAD O 0 6.347 7.435 7.988 4 M_MLO_00001 CAE C 0 3.265 9.806 2.368 5 M_MLO_00001 CAF C 0 9.428 4.880 2.816 6 M_MLO_00001 CAG C 0 2.679 7.747 5.876 7 M_MLO_00001 CAH C 0 8.191 6.128 7.232 8 M_MLO_00001 CAI C 0 2.500 8.114 4.595 9 M_MLO_00001 CAJ C 0 8.770 5.348 6.234 10 M_MLO_00001 CAK C 0 4.669 7.563 4.088 11 M_MLO_00001 CAL C 0 6.865 5.741 4.824 12 M_MLO_00001 CAM C 0 3.227 8.255 2.212 13 M_MLO_00001 CAN C 0 8.475 4.333 3.899 14 M_MLO_00001 CAO C 0 3.905 7.206 6.273 15 M_MLO_00001 CAP C 0 6.944 6.714 7.021 16 M_MLO_00001 CAQ C 0 3.487 7.987 3.649 17 M_MLO_00001 CAR C 0 8.111 5.157 5.027 18 M_MLO_00001 CAS C 0 4.999 7.098 5.361 19 M_MLO_00001 CAT C 0 6.281 6.517 5.812 20 M_MLO_00001 HAA H 0 4.283 11.360 1.475 21 M_MLO_00001 HAAA H 0 4.572 9.845 1.007 22 M_MLO_00001 HAB H 0 8.752 3.201 1.880 23 M_MLO_00001 HABA H 0 9.805 4.042 0.997 24 M_MLO_00001 HOAC H 0 3.144 6.575 7.966 25 M_MLO_00001 HOAD H 0 5.461 7.341 7.962 26 M_MLO_00001 HAE H 0 2.730 10.328 2.921 27 M_MLO_00001 HAF H 0 9.950 5.648 2.842 28 M_MLO_00001 HAG H 0 1.993 7.853 6.494 29 M_MLO_00001 HAH H 0 8.638 6.259 8.038 30 M_MLO_00001 HAI H 0 1.677 8.466 4.341 31 M_MLO_00001 HAJ H 0 9.600 4.955 6.376 32 M_MLO_00001 HAK H 0 5.362 7.580 3.469 33 M_MLO_00001 HAL H 0 6.420 5.609 4.017 34 M_MLO_00001 HAM H 0 3.927 7.918 1.632 35 M_MLO_00001 HAMA H 0 2.362 7.928 1.919 36 M_MLO_00001 HAN H 0 8.873 3.521 4.251 37 M_MLO_00001 HANA H 0 7.652 4.074 3.455 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MLO_00001 CAA CAE DOUB 1 M_MLO_00001 CAA HAA SING 2 M_MLO_00001 CAA HAAA SING 3 M_MLO_00001 CAB CAF DOUB 4 M_MLO_00001 CAB HAB SING 5 M_MLO_00001 CAB HABA SING 6 M_MLO_00001 OAC CAO SING 7 M_MLO_00001 OAC HOAC SING 8 M_MLO_00001 OAD CAP SING 9 M_MLO_00001 OAD HOAD SING 10 M_MLO_00001 CAM CAE SING 11 M_MLO_00001 CAE HAE SING 12 M_MLO_00001 CAF CAN SING 13 M_MLO_00001 CAF HAF SING 14 M_MLO_00001 CAO CAG DOUB 15 M_MLO_00001 CAG CAI SING 16 M_MLO_00001 CAG HAG SING 17 M_MLO_00001 CAJ CAH DOUB 18 M_MLO_00001 CAH CAP SING 19 M_MLO_00001 CAH HAH SING 20 M_MLO_00001 CAQ CAI DOUB 21 M_MLO_00001 CAI HAI SING 22 M_MLO_00001 CAJ CAR SING 23 M_MLO_00001 CAJ HAJ SING 24 M_MLO_00001 CAS CAK DOUB 25 M_MLO_00001 CAK CAQ SING 26 M_MLO_00001 CAK HAK SING 27 M_MLO_00001 CAR CAL DOUB 28 M_MLO_00001 CAL CAT SING 29 M_MLO_00001 CAL HAL SING 30 M_MLO_00001 CAQ CAM SING 31 M_MLO_00001 CAM HAM SING 32 M_MLO_00001 CAM HAMA SING 33 M_MLO_00001 CAN CAR SING 34 M_MLO_00001 CAN HAN SING 35 M_MLO_00001 CAN HANA SING 36 M_MLO_00001 CAS CAO SING 37 M_MLO_00001 CAP CAT DOUB 38 M_MLO_00001 CAT CAS SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MLO_00001 SMILES 'C=CCc1ccc(c(c1)c2cc(ccc2O)CC=C)O' M_MLO_00001 SMILES_CANONICAL 'C=CCc1ccc(c(c1)c2cc(ccc2O)CC=C)O' M_MLO_00001 InChI ;InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 ; M_MLO_00001 InChIKey VVOAZFWZEDHOOU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MLO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MLT_00001 # _pdbx_chem_comp_model.id M_MLT_00001 _pdbx_chem_comp_model.comp_id MLT # _pdbx_chem_comp_model_reference.model_id M_MLT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CODCOO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MLT_00001 experiment_temperature 293.0 M_MLT_00001 publication_doi None M_MLT_00001 r_factor 4.29 M_MLT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MLT_00001 C1 C 0 1.749 -3.585 8.295 1 M_MLT_00001 O1 O 0 2.793 -2.976 8.336 2 M_MLT_00001 O2 O 0 1.536 -4.786 8.788 3 M_MLT_00001 C2 C 0 0.493 -2.799 7.918 4 M_MLT_00001 O3 O 0 -0.392 -3.590 6.999 5 M_MLT_00001 C3 C 0 0.867 -1.426 7.330 6 M_MLT_00001 C4 C 0 1.953 -1.546 6.294 7 M_MLT_00001 O4 O 0 1.847 -2.297 5.334 8 M_MLT_00001 O5 O 0 2.745 -0.520 6.295 9 M_MLT_00001 H2 H 0 0.068 -2.593 8.719 10 M_MLT_00001 HO3 H 0 -1.194 -3.619 7.328 11 M_MLT_00001 H31 H 0 0.067 -1.106 6.884 12 M_MLT_00001 H32 H 0 1.239 -0.812 7.983 13 M_MLT_00001 HO5 H 0 3.219 -0.480 5.571 14 M_MLT_00001 H6 H 0 2.279 -5.143 9.029 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MLT_00001 C1 O1 DOUB 1 M_MLT_00001 C1 O2 SING 2 M_MLT_00001 C1 C2 SING 3 M_MLT_00001 C2 O3 SING 4 M_MLT_00001 C2 C3 SING 5 M_MLT_00001 C2 H2 SING 6 M_MLT_00001 O3 HO3 SING 7 M_MLT_00001 C3 C4 SING 8 M_MLT_00001 C3 H31 SING 9 M_MLT_00001 C3 H32 SING 10 M_MLT_00001 C4 O4 DOUB 11 M_MLT_00001 C4 O5 SING 12 M_MLT_00001 O5 HO5 SING 13 M_MLT_00001 O2 H6 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MLT_00001 SMILES 'C(C(C(=O)O)O)C(=O)O' M_MLT_00001 SMILES_CANONICAL 'C([C@H](C(=O)O)O)C(=O)O' M_MLT_00001 InChI 'InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1' M_MLT_00001 InChIKey BJEPYKJPYRNKOW-UWTATZPHSA-N # _pdbx_chem_comp_model_audit.model_id M_MLT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MMA_00001 # _pdbx_chem_comp_model.id M_MMA_00001 _pdbx_chem_comp_model.comp_id MMA # _pdbx_chem_comp_model_reference.model_id M_MMA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEMANP11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MMA_00001 experiment_temperature 295.0 M_MMA_00001 publication_doi 10.1107/S0567740877004567 M_MMA_00001 r_factor 2.7 M_MMA_00001 all_atoms_have_sites Y M_MMA_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MMA_00001 C1 C 0 3.390 0.389 3.927 1 M_MMA_00001 C2 C 0 4.475 0.699 2.902 2 M_MMA_00001 C3 C 0 5.859 0.463 3.507 3 M_MMA_00001 C4 C 0 6.012 1.231 4.809 4 M_MMA_00001 C5 C 0 4.852 0.905 5.751 5 M_MMA_00001 C6 C 0 4.856 1.738 7.019 6 M_MMA_00001 C7 C 0 2.417 -1.441 5.068 7 M_MMA_00001 O1 O 0 3.418 -0.991 4.163 8 M_MMA_00001 O2 O 0 4.298 2.053 2.532 9 M_MMA_00001 O3 O 0 6.863 0.899 2.600 10 M_MMA_00001 O4 O 0 7.227 0.843 5.455 11 M_MMA_00001 O5 O 0 3.592 1.143 5.106 12 M_MMA_00001 O6 O 0 4.831 3.127 6.760 13 M_MMA_00001 H1 H 0 2.398 0.701 3.560 14 M_MMA_00001 H2 H 0 4.341 0.033 2.030 15 M_MMA_00001 H3 H 0 5.979 -0.611 3.720 16 M_MMA_00001 H4 H 0 6.032 2.312 4.601 17 M_MMA_00001 H5 H 0 4.917 -0.159 6.041 18 M_MMA_00001 H61 H 0 3.992 1.449 7.623 19 M_MMA_00001 H62 H 0 5.765 1.515 7.584 20 M_MMA_00001 H71 H 0 1.472 -1.049 4.821 21 M_MMA_00001 H72 H 0 2.390 -2.491 5.012 22 M_MMA_00001 H73 H 0 2.633 -1.148 6.061 23 M_MMA_00001 HO2 H 0 5.057 2.359 2.036 24 M_MMA_00001 HO3 H 0 6.881 0.287 1.840 25 M_MMA_00001 HO4 H 0 7.820 1.596 5.488 26 M_MMA_00001 HO6 H 0 3.923 3.422 6.811 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MMA_00001 C1 C2 SING 1 M_MMA_00001 C1 O1 SING 2 M_MMA_00001 C1 O5 SING 3 M_MMA_00001 C1 H1 SING 4 M_MMA_00001 C2 C3 SING 5 M_MMA_00001 C2 O2 SING 6 M_MMA_00001 C2 H2 SING 7 M_MMA_00001 C3 C4 SING 8 M_MMA_00001 C3 O3 SING 9 M_MMA_00001 C3 H3 SING 10 M_MMA_00001 C4 C5 SING 11 M_MMA_00001 C4 O4 SING 12 M_MMA_00001 C4 H4 SING 13 M_MMA_00001 C5 C6 SING 14 M_MMA_00001 C5 O5 SING 15 M_MMA_00001 C5 H5 SING 16 M_MMA_00001 C6 O6 SING 17 M_MMA_00001 C6 H61 SING 18 M_MMA_00001 C6 H62 SING 19 M_MMA_00001 C7 O1 SING 20 M_MMA_00001 C7 H71 SING 21 M_MMA_00001 C7 H72 SING 22 M_MMA_00001 C7 H73 SING 23 M_MMA_00001 O2 HO2 SING 24 M_MMA_00001 O3 HO3 SING 25 M_MMA_00001 O4 HO4 SING 26 M_MMA_00001 O6 HO6 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MMA_00001 SMILES 'COC1C(C(C(C(O1)CO)O)O)O' M_MMA_00001 SMILES_CANONICAL 'CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O' M_MMA_00001 InChI ;InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1 ; M_MMA_00001 InChIKey HOVAGTYPODGVJG-VEIUFWFVSA-N # _pdbx_chem_comp_model_audit.model_id M_MMA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MML_00001 # _pdbx_chem_comp_model.id M_MML_00001 _pdbx_chem_comp_model.comp_id MML # _pdbx_chem_comp_model_reference.model_id M_MML_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TEGBIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MML_00001 experiment_temperature 295.0 M_MML_00001 publication_doi None M_MML_00001 r_factor 4.66 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MML_00001 C1 C 0 2.871 0.994 0.361 1 M_MML_00001 C2 C 0 1.511 1.519 -0.006 2 M_MML_00001 C3 C 0 0.847 2.329 0.909 3 M_MML_00001 C4 C 0 -0.397 2.860 0.593 4 M_MML_00001 C5 C 0 -0.978 2.586 -0.639 5 M_MML_00001 C6 C 0 -2.344 3.124 -0.837 6 M_MML_00001 C7 C 0 -2.285 4.074 -2.017 7 M_MML_00001 C8 C 0 -3.532 2.178 -1.014 8 M_MML_00001 C9 C 0 -0.314 1.776 -1.556 9 M_MML_00001 C10 C 0 0.931 1.245 -1.238 10 M_MML_00001 H1 H 0 2.766 0.021 0.862 11 M_MML_00001 H1A H 0 3.476 0.875 -0.549 12 M_MML_00001 H1B H 0 3.366 1.704 1.041 13 M_MML_00001 H3 H 0 1.298 2.544 1.867 14 M_MML_00001 H4 H 0 -0.913 3.487 1.305 15 M_MML_00001 H6 H 0 -2.572 3.740 0.045 16 M_MML_00001 H7 H 0 -1.951 3.528 -2.911 17 M_MML_00001 H7A H 0 -1.577 4.887 -1.798 18 M_MML_00001 H7B H 0 -3.284 4.497 -2.198 19 M_MML_00001 H8 H 0 -4.452 2.765 -1.147 20 M_MML_00001 H8A H 0 -3.368 1.546 -1.900 21 M_MML_00001 H8B H 0 -3.629 1.541 -0.123 22 M_MML_00001 H9 H 0 -0.765 1.562 -2.514 23 M_MML_00001 H10 H 0 1.448 0.618 -1.949 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MML_00001 C1 C2 SING 1 M_MML_00001 C2 C3 DOUB 2 M_MML_00001 C2 C10 SING 3 M_MML_00001 C3 C4 SING 4 M_MML_00001 C4 C5 DOUB 5 M_MML_00001 C5 C6 SING 6 M_MML_00001 C5 C9 SING 7 M_MML_00001 C6 C7 SING 8 M_MML_00001 C6 C8 SING 9 M_MML_00001 C9 C10 DOUB 10 M_MML_00001 C1 H1 SING 11 M_MML_00001 C1 H1A SING 12 M_MML_00001 C1 H1B SING 13 M_MML_00001 C3 H3 SING 14 M_MML_00001 C4 H4 SING 15 M_MML_00001 C6 H6 SING 16 M_MML_00001 C7 H7 SING 17 M_MML_00001 C7 H7A SING 18 M_MML_00001 C7 H7B SING 19 M_MML_00001 C8 H8 SING 20 M_MML_00001 C8 H8A SING 21 M_MML_00001 C8 H8B SING 22 M_MML_00001 C9 H9 SING 23 M_MML_00001 C10 H10 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MML_00001 SMILES 'Cc1ccc(cc1)C(C)C' M_MML_00001 SMILES_CANONICAL 'Cc1ccc(cc1)C(C)C' M_MML_00001 InChI 'InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3' M_MML_00001 InChIKey HFPZCAJZSCWRBC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MML_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MMU_00001 # _pdbx_chem_comp_model.id M_MMU_00001 _pdbx_chem_comp_model.comp_id MMU # _pdbx_chem_comp_model_reference.model_id M_MMU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NIJHUJ04 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MMU_00001 experiment_temperature 100.0 M_MMU_00001 publication_doi 10.1107/S0108768112049324 M_MMU_00001 r_factor 2.88 M_MMU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MMU_00001 N1 N 0 4.614 3.262 3.998 1 M_MMU_00001 N2 N 0 6.239 1.648 3.998 2 M_MMU_00001 CAA C 0 3.731 4.209 3.352 3 M_MMU_00001 CAB C 0 7.121 0.701 3.352 4 M_MMU_00001 OAC O 0 5.426 2.455 2.039 5 M_MMU_00001 CAF C 0 5.426 2.455 3.280 6 M_MMU_00001 HN1 H 0 4.688 3.236 4.883 7 M_MMU_00001 HN2 H 0 6.164 1.674 4.883 8 M_MMU_00001 HAA H 0 3.007 3.727 2.900 9 M_MMU_00001 HAAA H 0 3.351 4.813 4.024 10 M_MMU_00001 HAAB H 0 4.237 4.731 2.693 11 M_MMU_00001 HAB H 0 7.845 1.183 2.900 12 M_MMU_00001 HABA H 0 7.501 0.097 4.024 13 M_MMU_00001 HABB H 0 6.615 0.180 2.693 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MMU_00001 N1 CAA SING 1 M_MMU_00001 N1 CAF SING 2 M_MMU_00001 N2 CAB SING 3 M_MMU_00001 N2 CAF SING 4 M_MMU_00001 OAC CAF DOUB 5 M_MMU_00001 N1 HN1 SING 6 M_MMU_00001 N2 HN2 SING 7 M_MMU_00001 CAA HAA SING 8 M_MMU_00001 CAA HAAA SING 9 M_MMU_00001 CAA HAAB SING 10 M_MMU_00001 CAB HAB SING 11 M_MMU_00001 CAB HABA SING 12 M_MMU_00001 CAB HABB SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MMU_00001 SMILES 'CNC(=O)NC' M_MMU_00001 SMILES_CANONICAL 'CNC(=O)NC' M_MMU_00001 InChI 'InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)' M_MMU_00001 InChIKey MGJKQDOBUOMPEZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MMU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MMZ_00001 # _pdbx_chem_comp_model.id M_MMZ_00001 _pdbx_chem_comp_model.comp_id MMZ # _pdbx_chem_comp_model_reference.model_id M_MMZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BULCUG03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MMZ_00001 experiment_temperature 150.0 M_MMZ_00001 publication_doi None M_MMZ_00001 r_factor 2.7 M_MMZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MMZ_00001 N1 N 0 3.619 4.037 3.011 1 M_MMZ_00001 C1A C 0 3.520 5.419 3.059 2 M_MMZ_00001 C2 C 0 3.656 3.520 4.260 3 M_MMZ_00001 S2 S 0 3.829 1.896 4.704 4 M_MMZ_00001 N3 N 0 3.563 4.586 5.097 5 M_MMZ_00001 C3A C 0 3.480 5.757 4.356 6 M_MMZ_00001 C4 C 0 3.587 4.497 6.549 7 M_MMZ_00001 HN1 H 0 3.686 3.580 2.323 8 M_MMZ_00001 H1A H 0 3.428 5.918 2.280 9 M_MMZ_00001 H3A H 0 3.403 6.586 4.785 10 M_MMZ_00001 H41 H 0 2.786 4.248 6.846 11 M_MMZ_00001 H42 H 0 4.084 5.321 6.899 12 M_MMZ_00001 H43 H 0 4.220 3.695 6.835 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MMZ_00001 N1 C1A SING 1 M_MMZ_00001 N1 C2 SING 2 M_MMZ_00001 N1 HN1 SING 3 M_MMZ_00001 C1A C3A DOUB 4 M_MMZ_00001 C1A H1A SING 5 M_MMZ_00001 C2 S2 DOUB 6 M_MMZ_00001 C2 N3 SING 7 M_MMZ_00001 N3 C3A SING 8 M_MMZ_00001 N3 C4 SING 9 M_MMZ_00001 C3A H3A SING 10 M_MMZ_00001 C4 H41 SING 11 M_MMZ_00001 C4 H42 SING 12 M_MMZ_00001 C4 H43 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MMZ_00001 SMILES 'Cn1cc[nH]c1=S' M_MMZ_00001 SMILES_CANONICAL 'Cn1cc[nH]c1=S' M_MMZ_00001 InChI 'InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)' M_MMZ_00001 InChIKey PMRYVIKBURPHAH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MMZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MNC_00001 # _pdbx_chem_comp_model.id M_MNC_00001 _pdbx_chem_comp_model.comp_id MNC # _pdbx_chem_comp_model_reference.model_id M_MNC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BUSPAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MNC_00001 experiment_temperature 295.0 M_MNC_00001 publication_doi 10.1039/p29830000777 M_MNC_00001 r_factor 5.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MNC_00001 C C -1 0.000 0.000 1.510 1 M_MNC_00001 N N 1 0.000 0.000 2.579 2 M_MNC_00001 C1 C 0 0.000 0.000 4.022 3 M_MNC_00001 H11 H 0 0.000 0.000 4.389 4 M_MNC_00001 H12 H 0 0.000 0.000 4.022 5 M_MNC_00001 H13 H 0 0.000 0.000 4.022 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MNC_00001 C N TRIP 1 M_MNC_00001 N C1 SING 2 M_MNC_00001 C1 H11 SING 3 M_MNC_00001 C1 H12 SING 4 M_MNC_00001 C1 H13 SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MNC_00001 SMILES 'C[N+]#[C-]' M_MNC_00001 SMILES_CANONICAL 'C[N+]#[C-]' M_MNC_00001 InChI InChI=1S/C2H3N/c1-3-2/h1H3 M_MNC_00001 InChIKey ZRKSVHFXTRFQFL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MNC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MNK_00001 # _pdbx_chem_comp_model.id M_MNK_00001 _pdbx_chem_comp_model.comp_id MNK # _pdbx_chem_comp_model_reference.model_id M_MNK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CAKHAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MNK_00001 experiment_temperature 295.0 M_MNK_00001 publication_doi '10.1016/S0040-4020(01)91973-8' M_MNK_00001 r_factor 6.7 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MNK_00001 C1 C 0 1.769 -0.659 -0.885 1 M_MNK_00001 O1 O 0 2.524 -1.761 -1.126 2 M_MNK_00001 C2 C 0 2.068 0.363 -1.826 3 M_MNK_00001 O2 O 0 2.957 0.083 -2.701 4 M_MNK_00001 C3 C 0 1.456 1.622 -1.814 5 M_MNK_00001 O3 O 0 1.835 2.465 -2.812 6 M_MNK_00001 C4 C 0 0.560 2.134 -0.913 7 M_MNK_00001 C5 C 0 -0.083 1.581 0.210 8 M_MNK_00001 C6 C 0 0.026 0.267 0.686 9 M_MNK_00001 C7 C 0 0.830 -0.770 0.154 10 M_MNK_00001 C8 C 0 -0.954 2.552 0.959 11 M_MNK_00001 C9 C 0 -0.825 -0.028 1.926 12 M_MNK_00001 C10 C 0 -0.641 -1.369 2.600 13 M_MNK_00001 C11 C 0 -0.485 -2.446 1.528 14 M_MNK_00001 C12 C 0 0.762 -2.163 0.717 15 M_MNK_00001 C13 C 0 -1.714 -1.693 3.638 16 M_MNK_00001 C14 C 0 -2.897 -0.944 3.849 17 M_MNK_00001 C15 C 0 -1.520 -2.951 4.386 18 M_MNK_00001 H4 H 0 0.295 3.164 -1.101 19 M_MNK_00001 H8 H 0 -1.976 2.517 0.554 20 M_MNK_00001 H8A H 0 -0.973 2.280 2.025 21 M_MNK_00001 H8B H 0 -0.549 3.569 0.848 22 M_MNK_00001 H9 H 0 -0.600 0.749 2.672 23 M_MNK_00001 H9A H 0 -1.881 0.047 1.626 24 M_MNK_00001 H10 H 0 0.316 -1.323 3.142 25 M_MNK_00001 H11 H 0 -1.364 -2.437 0.866 26 M_MNK_00001 H11A H 0 -0.397 -3.432 2.007 27 M_MNK_00001 H12 H 0 1.637 -2.316 1.366 28 M_MNK_00001 H12A H 0 0.799 -2.876 -0.120 29 M_MNK_00001 H14 H 0 -3.055 -0.021 3.311 30 M_MNK_00001 H14A H 0 -3.641 -1.295 4.549 31 M_MNK_00001 H15 H 0 -2.346 -3.084 5.101 32 M_MNK_00001 H15A H 0 -1.504 -3.797 3.683 33 M_MNK_00001 H15B H 0 -0.566 -2.910 4.932 34 M_MNK_00001 H17 H 0 3.087 -1.602 -1.874 35 M_MNK_00001 H18 H 0 2.490 2.041 -3.354 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MNK_00001 C1 C7 DOUB 1 M_MNK_00001 O1 C1 SING 2 M_MNK_00001 O1 H17 SING 3 M_MNK_00001 C2 C1 SING 4 M_MNK_00001 C2 C3 SING 5 M_MNK_00001 O2 C2 DOUB 6 M_MNK_00001 C3 C4 DOUB 7 M_MNK_00001 O3 C3 SING 8 M_MNK_00001 O3 H18 SING 9 M_MNK_00001 C4 C5 SING 10 M_MNK_00001 C4 H4 SING 11 M_MNK_00001 C5 C8 SING 12 M_MNK_00001 C6 C5 DOUB 13 M_MNK_00001 C6 C9 SING 14 M_MNK_00001 C7 C6 SING 15 M_MNK_00001 C8 H8 SING 16 M_MNK_00001 C8 H8A SING 17 M_MNK_00001 C8 H8B SING 18 M_MNK_00001 C9 H9 SING 19 M_MNK_00001 C9 H9A SING 20 M_MNK_00001 C10 C9 SING 21 M_MNK_00001 C10 H10 SING 22 M_MNK_00001 C11 C10 SING 23 M_MNK_00001 C11 H11 SING 24 M_MNK_00001 C11 H11A SING 25 M_MNK_00001 C12 C7 SING 26 M_MNK_00001 C12 C11 SING 27 M_MNK_00001 C12 H12 SING 28 M_MNK_00001 C12 H12A SING 29 M_MNK_00001 C13 C10 SING 30 M_MNK_00001 C13 C14 DOUB 31 M_MNK_00001 C14 H14 SING 32 M_MNK_00001 C14 H14A SING 33 M_MNK_00001 C15 C13 SING 34 M_MNK_00001 C15 H15 SING 35 M_MNK_00001 C15 H15A SING 36 M_MNK_00001 C15 H15B SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MNK_00001 SMILES 'Cc1cc(c(=O)c(c2c1CC(CC2)C(=C)C)O)O' M_MNK_00001 SMILES_CANONICAL 'Cc1cc(c(=O)c(c2c1C[C@H](CC2)C(=C)C)O)O' M_MNK_00001 InChI ;InChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18)/t10-/m0/s1 ; M_MNK_00001 InChIKey XZCVMNQLRNHDOD-JTQLQIEISA-N # _pdbx_chem_comp_model_audit.model_id M_MNK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MNN_00001 # _pdbx_chem_comp_model.id M_MNN_00001 _pdbx_chem_comp_model.comp_id MNN # _pdbx_chem_comp_model_reference.model_id M_MNN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RUMFOV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MNN_00001 experiment_temperature 296.0 M_MNN_00001 publication_doi 10.1016/j.tetlet.2009.05.080 M_MNN_00001 r_factor 5.88 M_MNN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MNN_00001 C1 C 0 2.566 -3.295 8.982 1 M_MNN_00001 C2 C 0 3.492 -3.809 8.111 2 M_MNN_00001 C3 C 0 4.768 -4.106 8.555 3 M_MNN_00001 C4 C 0 5.110 -3.882 9.866 4 M_MNN_00001 C5 C 0 4.190 -3.365 10.726 5 M_MNN_00001 C6 C 0 2.921 -3.065 10.294 6 M_MNN_00001 C7 C 0 1.154 -3.025 8.497 7 M_MNN_00001 C8 C 0 0.636 -4.269 7.872 8 M_MNN_00001 N9 N 0 0.253 -5.239 7.417 9 M_MNN_00001 O10 O 0 0.326 -2.618 9.542 10 M_MNN_00001 H2 H 0 3.262 -3.958 7.222 11 M_MNN_00001 H3 H 0 5.396 -4.458 7.965 12 M_MNN_00001 H4 H 0 5.967 -4.084 10.166 13 M_MNN_00001 H5 H 0 4.423 -3.213 11.614 14 M_MNN_00001 H6 H 0 2.300 -2.707 10.886 15 M_MNN_00001 H7 H 0 1.182 -2.317 7.820 16 M_MNN_00001 H10 H 0 -0.314 -1.988 9.211 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MNN_00001 C1 C2 DOUB 1 M_MNN_00001 C1 C6 SING 2 M_MNN_00001 C1 C7 SING 3 M_MNN_00001 C2 C3 SING 4 M_MNN_00001 C2 H2 SING 5 M_MNN_00001 C3 C4 DOUB 6 M_MNN_00001 C3 H3 SING 7 M_MNN_00001 C4 C5 SING 8 M_MNN_00001 C4 H4 SING 9 M_MNN_00001 C5 C6 DOUB 10 M_MNN_00001 C5 H5 SING 11 M_MNN_00001 C6 H6 SING 12 M_MNN_00001 C7 C8 SING 13 M_MNN_00001 C7 O10 SING 14 M_MNN_00001 C7 H7 SING 15 M_MNN_00001 C8 N9 TRIP 16 M_MNN_00001 O10 H10 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MNN_00001 SMILES 'c1ccc(cc1)C(C#N)O' M_MNN_00001 SMILES_CANONICAL 'c1ccc(cc1)[C@@H](C#N)O' M_MNN_00001 InChI 'InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1' M_MNN_00001 InChIKey NNICRUQPODTGRU-MRVPVSSYSA-N # _pdbx_chem_comp_model_audit.model_id M_MNN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MOA_00001 # _pdbx_chem_comp_model.id M_MOA_00001 _pdbx_chem_comp_model.comp_id MOA # _pdbx_chem_comp_model_reference.model_id M_MOA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MYCPHA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MOA_00001 experiment_temperature 295.0 M_MOA_00001 publication_doi 10.2116/analsci.16.783 M_MOA_00001 r_factor 6.07 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MOA_00001 C1 C 0 2.330 1.371 4.453 1 M_MOA_00001 C2 C 0 1.988 6.612 2.225 2 M_MOA_00001 C3 C 0 2.376 6.628 0.963 3 M_MOA_00001 C4 C 0 3.590 7.324 0.443 4 M_MOA_00001 C5 C 0 4.498 7.942 1.395 5 M_MOA_00001 C6 C 0 5.715 8.578 0.782 6 M_MOA_00001 C7 C 0 1.298 4.738 7.728 7 M_MOA_00001 C8 C 0 1.412 7.513 5.894 8 M_MOA_00001 C9 C 0 1.637 5.900 -0.120 9 M_MOA_00001 C10 C 0 2.253 1.930 6.679 10 M_MOA_00001 C11 C 0 1.817 3.124 5.865 11 M_MOA_00001 C12 C 0 1.401 4.373 6.273 12 M_MOA_00001 C13 C 0 1.056 5.249 5.238 13 M_MOA_00001 C14 C 0 1.126 4.927 3.877 14 M_MOA_00001 C15 C 0 1.536 3.637 3.537 15 M_MOA_00001 C16 C 0 1.880 2.755 4.541 16 M_MOA_00001 C17 C 0 0.775 5.926 2.799 17 M_MOA_00001 O1 O 0 2.495 0.693 3.468 18 M_MOA_00001 O2 O 0 2.556 0.912 5.710 19 M_MOA_00001 O3 O 0 0.497 6.460 5.573 20 M_MOA_00001 O4 O 0 1.579 3.286 2.211 21 M_MOA_00001 O5 O 0 5.910 8.662 -0.414 22 M_MOA_00001 O6 O 0 6.551 9.076 1.651 23 M_MOA_00001 H21 H 0 2.610 7.150 2.925 24 M_MOA_00001 H41 H 0 4.171 6.583 -0.125 25 M_MOA_00001 H42 H 0 3.244 8.117 -0.236 26 M_MOA_00001 H51 H 0 3.944 8.719 1.942 27 M_MOA_00001 H52 H 0 4.834 7.167 2.100 28 M_MOA_00001 H71 H 0 0.295 4.483 8.101 29 M_MOA_00001 H72 H 0 2.055 4.181 8.300 30 M_MOA_00001 H73 H 0 1.470 5.818 7.848 31 M_MOA_00001 H81 H 0 2.063 7.708 5.029 32 M_MOA_00001 H82 H 0 2.027 7.214 6.755 33 M_MOA_00001 H83 H 0 0.850 8.425 6.143 34 M_MOA_00001 H91 H 0 0.753 5.404 0.307 35 M_MOA_00001 H92 H 0 1.317 6.617 -0.891 36 M_MOA_00001 H93 H 0 2.297 5.146 -0.573 37 M_MOA_00001 H1O1 H 0 1.443 1.600 7.346 38 M_MOA_00001 H102 H 0 3.144 2.173 7.276 39 M_MOA_00001 H171 H 0 0.110 6.689 3.230 40 M_MOA_00001 H172 H 0 0.251 5.399 1.988 41 M_MOA_00001 HO41 H 0 1.874 2.386 2.130 42 M_MOA_00001 HO51 H 0 6.724 9.125 -0.570 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MOA_00001 C1 C16 SING 1 M_MOA_00001 C1 O1 DOUB 2 M_MOA_00001 C1 O2 SING 3 M_MOA_00001 C2 C3 DOUB 4 M_MOA_00001 C2 C17 SING 5 M_MOA_00001 C2 H21 SING 6 M_MOA_00001 C3 C4 SING 7 M_MOA_00001 C3 C9 SING 8 M_MOA_00001 C4 C5 SING 9 M_MOA_00001 C4 H41 SING 10 M_MOA_00001 C4 H42 SING 11 M_MOA_00001 C5 C6 SING 12 M_MOA_00001 C5 H51 SING 13 M_MOA_00001 C5 H52 SING 14 M_MOA_00001 C6 O5 SING 15 M_MOA_00001 C6 O6 DOUB 16 M_MOA_00001 C7 C12 SING 17 M_MOA_00001 C7 H71 SING 18 M_MOA_00001 C7 H72 SING 19 M_MOA_00001 C7 H73 SING 20 M_MOA_00001 C8 O3 SING 21 M_MOA_00001 C8 H81 SING 22 M_MOA_00001 C8 H82 SING 23 M_MOA_00001 C8 H83 SING 24 M_MOA_00001 C9 H91 SING 25 M_MOA_00001 C9 H92 SING 26 M_MOA_00001 C9 H93 SING 27 M_MOA_00001 C10 C11 SING 28 M_MOA_00001 C10 O2 SING 29 M_MOA_00001 C10 H1O1 SING 30 M_MOA_00001 C10 H102 SING 31 M_MOA_00001 C11 C12 DOUB 32 M_MOA_00001 C11 C16 SING 33 M_MOA_00001 C12 C13 SING 34 M_MOA_00001 C13 C14 DOUB 35 M_MOA_00001 C13 O3 SING 36 M_MOA_00001 C14 C15 SING 37 M_MOA_00001 C14 C17 SING 38 M_MOA_00001 C15 C16 DOUB 39 M_MOA_00001 C15 O4 SING 40 M_MOA_00001 C17 H171 SING 41 M_MOA_00001 C17 H172 SING 42 M_MOA_00001 O4 HO41 SING 43 M_MOA_00001 O5 HO51 SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MOA_00001 SMILES 'Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)O)O)C(=O)OC2' M_MOA_00001 SMILES_CANONICAL 'Cc1c2c(c(c(c1OC)C/C=C(\C)/CCC(=O)O)O)C(=O)OC2' M_MOA_00001 InChI ;InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ ; M_MOA_00001 InChIKey HPNSFSBZBAHARI-RUDMXATFSA-N # _pdbx_chem_comp_model_audit.model_id M_MOA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MOE_00001 # _pdbx_chem_comp_model.id M_MOE_00001 _pdbx_chem_comp_model.comp_id MOE # _pdbx_chem_comp_model_reference.model_id M_MOE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZUXXOF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MOE_00001 experiment_temperature 150.0 M_MOE_00001 publication_doi 10.1021/om950686h M_MOE_00001 r_factor 3.52 M_MOE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MOE_00001 "O2'" O -1 -1.404 -2.556 6.911 1 M_MOE_00001 "CA'" C 0 -1.435 -3.695 6.145 2 M_MOE_00001 "CB'" C 0 -0.093 -4.375 5.958 3 M_MOE_00001 "OC'" O 0 0.809 -3.559 5.208 4 M_MOE_00001 "CD'" C 0 2.058 -4.225 5.043 5 M_MOE_00001 "HA'1" H 0 -2.046 -4.328 6.555 6 M_MOE_00001 "HA'2" H 0 -1.792 -3.471 5.271 7 M_MOE_00001 "HB'1" H 0 0.294 -4.565 6.827 8 M_MOE_00001 "HB'2" H 0 -0.221 -5.216 5.485 9 M_MOE_00001 "HD'1" H 0 2.655 -3.668 4.539 10 M_MOE_00001 "HD'2" H 0 1.919 -5.052 4.575 11 M_MOE_00001 "HD'3" H 0 2.440 -4.406 5.905 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MOE_00001 "O2'" "CA'" SING 1 M_MOE_00001 "CA'" "CB'" SING 2 M_MOE_00001 "CA'" "HA'1" SING 3 M_MOE_00001 "CA'" "HA'2" SING 4 M_MOE_00001 "CB'" "OC'" SING 5 M_MOE_00001 "CB'" "HB'1" SING 6 M_MOE_00001 "CB'" "HB'2" SING 7 M_MOE_00001 "OC'" "CD'" SING 8 M_MOE_00001 "CD'" "HD'1" SING 9 M_MOE_00001 "CD'" "HD'2" SING 10 M_MOE_00001 "CD'" "HD'3" SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MOE_00001 SMILES 'COCC[O-]' M_MOE_00001 SMILES_CANONICAL 'COCC[O-]' M_MOE_00001 InChI InChI=1S/C3H7O2/c1-5-3-2-4/h2-3H2,1H3/q-1 M_MOE_00001 InChIKey ASQUQUOEFDHYGP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MOE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MOF_00001 # _pdbx_chem_comp_model.id M_MOF_00001 _pdbx_chem_comp_model.comp_id MOF # _pdbx_chem_comp_model_reference.model_id M_MOF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEGXEI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MOF_00001 experiment_temperature 296.0 M_MOF_00001 publication_doi 10.1002/jps.20470 M_MOF_00001 r_factor 3.42 M_MOF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MOF_00001 O35 O 0 6.854 14.725 11.911 1 M_MOF_00001 C34 C 0 6.723 13.512 11.759 2 M_MOF_00001 C33 C 0 7.810 12.594 12.075 3 M_MOF_00001 C32 C 0 5.492 12.936 11.270 4 M_MOF_00001 C29 C 0 5.332 11.618 11.095 5 M_MOF_00001 C26 C 0 4.043 11.023 10.595 6 M_MOF_00001 C24 C 0 6.427 10.622 11.391 7 M_MOF_00001 C30 C 0 7.681 11.291 11.889 8 M_MOF_00001 C31 C 0 5.913 9.721 12.569 9 M_MOF_00001 C19 C 0 6.702 9.822 10.062 10 M_MOF_00001 CL25 CL 0 7.328 11.074 8.872 11 M_MOF_00001 C15 C 0 7.865 8.783 10.139 12 M_MOF_00001 O21 O 0 7.641 7.861 11.190 13 M_MOF_00001 C14 C 0 5.410 9.200 9.481 14 M_MOF_00001 C20 C 0 4.286 10.228 9.317 15 M_MOF_00001 C6 C 0 5.717 8.503 8.164 16 M_MOF_00001 C9 C 0 4.568 7.840 7.403 17 M_MOF_00001 C3 C 0 5.265 6.869 6.414 18 M_MOF_00001 C10 C 0 4.963 7.160 4.971 19 M_MOF_00001 C2 C 0 6.762 7.388 8.288 20 M_MOF_00001 C7 C 0 8.068 8.005 8.824 21 M_MOF_00001 C8 C 0 6.284 6.231 9.177 22 M_MOF_00001 C1 C 0 6.781 6.883 6.804 23 M_MOF_00001 C5 C 0 7.465 5.521 6.654 24 M_MOF_00001 O13 O 0 6.839 4.507 6.575 25 M_MOF_00001 C12 C 0 8.981 5.471 6.814 26 M_MOF_00001 CL18 CL 0 9.701 4.200 5.824 27 M_MOF_00001 O4 O 0 7.503 7.913 6.071 28 M_MOF_00001 C11 C 0 8.002 7.659 4.850 29 M_MOF_00001 O17 O 0 7.952 6.582 4.307 30 M_MOF_00001 C16 C 0 8.637 8.854 4.333 31 M_MOF_00001 C22 C 0 8.758 10.093 4.808 32 M_MOF_00001 C27 C 0 9.521 10.814 3.865 33 M_MOF_00001 C28 C 0 9.818 9.962 2.898 34 M_MOF_00001 O23 O 0 9.295 8.728 3.139 35 M_MOF_00001 H33 H 0 8.608 12.929 12.414 36 M_MOF_00001 H32 H 0 4.782 13.502 11.070 37 M_MOF_00001 H261 H 0 3.669 10.441 11.275 38 M_MOF_00001 H262 H 0 3.404 11.732 10.421 39 M_MOF_00001 H30 H 0 8.415 10.751 12.079 40 M_MOF_00001 H311 H 0 5.447 10.266 13.208 41 M_MOF_00001 H312 H 0 6.659 9.295 12.995 42 M_MOF_00001 H313 H 0 5.317 9.052 12.223 43 M_MOF_00001 H15 H 0 8.694 9.269 10.334 44 M_MOF_00001 H21 H 0 8.095 8.072 11.839 45 M_MOF_00001 H14 H 0 5.099 8.518 10.112 46 M_MOF_00001 H201 H 0 3.468 9.769 9.067 47 M_MOF_00001 H202 H 0 4.516 10.840 8.600 48 M_MOF_00001 H6 H 0 6.097 9.181 7.567 49 M_MOF_00001 H91 H 0 4.044 8.501 6.924 50 M_MOF_00001 H92 H 0 3.986 7.356 8.009 51 M_MOF_00001 H3 H 0 4.925 5.970 6.606 52 M_MOF_00001 H101 H 0 5.282 8.037 4.747 53 M_MOF_00001 H102 H 0 4.015 7.118 4.827 54 M_MOF_00001 H103 H 0 5.398 6.510 4.416 55 M_MOF_00001 H71 H 0 8.715 7.297 8.971 56 M_MOF_00001 H72 H 0 8.432 8.605 8.154 57 M_MOF_00001 H81 H 0 6.984 5.579 9.257 58 M_MOF_00001 H82 H 0 6.059 6.569 10.047 59 M_MOF_00001 H83 H 0 5.510 5.823 8.782 60 M_MOF_00001 H121 H 0 9.200 5.314 7.746 61 M_MOF_00001 H122 H 0 9.358 6.327 6.558 62 M_MOF_00001 H22 H 0 8.407 10.419 5.606 63 M_MOF_00001 H27 H 0 9.767 11.709 3.912 64 M_MOF_00001 H28 H 0 10.321 10.178 2.146 65 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MOF_00001 O35 C34 DOUB 1 M_MOF_00001 C34 C33 SING 2 M_MOF_00001 C34 C32 SING 3 M_MOF_00001 C33 C30 DOUB 4 M_MOF_00001 C33 H33 SING 5 M_MOF_00001 C32 C29 DOUB 6 M_MOF_00001 C32 H32 SING 7 M_MOF_00001 C29 C26 SING 8 M_MOF_00001 C29 C24 SING 9 M_MOF_00001 C26 C20 SING 10 M_MOF_00001 C26 H261 SING 11 M_MOF_00001 C26 H262 SING 12 M_MOF_00001 C24 C30 SING 13 M_MOF_00001 C24 C31 SING 14 M_MOF_00001 C24 C19 SING 15 M_MOF_00001 C30 H30 SING 16 M_MOF_00001 C31 H311 SING 17 M_MOF_00001 C31 H312 SING 18 M_MOF_00001 C31 H313 SING 19 M_MOF_00001 C19 CL25 SING 20 M_MOF_00001 C19 C15 SING 21 M_MOF_00001 C19 C14 SING 22 M_MOF_00001 C15 O21 SING 23 M_MOF_00001 C15 C7 SING 24 M_MOF_00001 C15 H15 SING 25 M_MOF_00001 O21 H21 SING 26 M_MOF_00001 C14 C20 SING 27 M_MOF_00001 C14 C6 SING 28 M_MOF_00001 C14 H14 SING 29 M_MOF_00001 C20 H201 SING 30 M_MOF_00001 C20 H202 SING 31 M_MOF_00001 C6 C9 SING 32 M_MOF_00001 C6 C2 SING 33 M_MOF_00001 C6 H6 SING 34 M_MOF_00001 C9 C3 SING 35 M_MOF_00001 C9 H91 SING 36 M_MOF_00001 C9 H92 SING 37 M_MOF_00001 C3 C10 SING 38 M_MOF_00001 C3 C1 SING 39 M_MOF_00001 C3 H3 SING 40 M_MOF_00001 C10 H101 SING 41 M_MOF_00001 C10 H102 SING 42 M_MOF_00001 C10 H103 SING 43 M_MOF_00001 C2 C7 SING 44 M_MOF_00001 C2 C8 SING 45 M_MOF_00001 C2 C1 SING 46 M_MOF_00001 C7 H71 SING 47 M_MOF_00001 C7 H72 SING 48 M_MOF_00001 C8 H81 SING 49 M_MOF_00001 C8 H82 SING 50 M_MOF_00001 C8 H83 SING 51 M_MOF_00001 C1 C5 SING 52 M_MOF_00001 C1 O4 SING 53 M_MOF_00001 C5 O13 DOUB 54 M_MOF_00001 C5 C12 SING 55 M_MOF_00001 C12 CL18 SING 56 M_MOF_00001 C12 H121 SING 57 M_MOF_00001 C12 H122 SING 58 M_MOF_00001 O4 C11 SING 59 M_MOF_00001 C11 O17 DOUB 60 M_MOF_00001 C11 C16 SING 61 M_MOF_00001 C16 C22 DOUB 62 M_MOF_00001 C16 O23 SING 63 M_MOF_00001 C22 C27 SING 64 M_MOF_00001 C22 H22 SING 65 M_MOF_00001 C27 C28 DOUB 66 M_MOF_00001 C27 H27 SING 67 M_MOF_00001 C28 O23 SING 68 M_MOF_00001 C28 H28 SING 69 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MOF_00001 SMILES 'CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C' M_MOF_00001 SMILES_CANONICAL ;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C ; M_MOF_00001 InChI ;InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 ; M_MOF_00001 InChIKey WOFMFGQZHJDGCX-ZULDAHANSA-N # _pdbx_chem_comp_model_audit.model_id M_MOF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MOH_00001 # _pdbx_chem_comp_model.id M_MOH_00001 _pdbx_chem_comp_model.comp_id MOH # _pdbx_chem_comp_model_reference.model_id M_MOH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HOMKOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MOH_00001 experiment_temperature 100.0 M_MOH_00001 publication_doi 10.1021/om800774t M_MOH_00001 r_factor 1.23 M_MOH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MOH_00001 C C 0 -0.670 0.389 2.385 1 M_MOH_00001 O O 0 0.557 0.264 3.022 2 M_MOH_00001 H1 H 0 -1.349 -0.111 2.884 3 M_MOH_00001 H2 H 0 -0.604 0.031 1.476 4 M_MOH_00001 H3 H 0 -0.923 1.335 2.347 5 M_MOH_00001 HO H 0 1.174 0.331 2.457 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MOH_00001 C O SING 1 M_MOH_00001 C H1 SING 2 M_MOH_00001 C H2 SING 3 M_MOH_00001 C H3 SING 4 M_MOH_00001 O HO SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MOH_00001 SMILES CO M_MOH_00001 SMILES_CANONICAL CO M_MOH_00001 InChI InChI=1S/CH4O/c1-2/h2H,1H3 M_MOH_00001 InChIKey OKKJLVBELUTLKV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MOH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MOK_00001 # _pdbx_chem_comp_model.id M_MOK_00001 _pdbx_chem_comp_model.comp_id MOK # _pdbx_chem_comp_model_reference.model_id M_MOK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FICLEK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MOK_00001 experiment_temperature 273.0 M_MOK_00001 publication_doi 10.1107/S1600536813011410 M_MOK_00001 r_factor 3.85 M_MOK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MOK_00001 C1 C 0 12.048 3.606 -3.062 1 M_MOK_00001 C2 C 0 10.873 3.592 -2.162 2 M_MOK_00001 C3 C 0 10.417 2.754 -1.186 3 M_MOK_00001 C4 C 0 11.066 1.545 -0.691 4 M_MOK_00001 O5 O 0 12.110 1.156 -1.335 5 M_MOK_00001 O6 O 0 10.627 0.966 0.324 6 M_MOK_00001 C7 C 0 9.231 3.394 -0.687 7 M_MOK_00001 N8 N 0 9.000 4.512 -1.321 8 M_MOK_00001 O9 O 0 10.056 4.642 -2.264 9 M_MOK_00001 C10 C 0 8.296 3.011 0.396 10 M_MOK_00001 C11 C 0 7.610 1.804 0.370 11 M_MOK_00001 C12 C 0 6.673 1.523 1.343 12 M_MOK_00001 C13 C 0 6.434 2.422 2.359 13 M_MOK_00001 C14 C 0 7.135 3.605 2.409 14 M_MOK_00001 C15 C 0 8.055 3.912 1.422 15 M_MOK_00001 H1 H 0 11.940 2.936 -3.741 16 M_MOK_00001 H2 H 0 12.842 3.424 -2.555 17 M_MOK_00001 H3 H 0 12.125 4.470 -3.476 18 M_MOK_00001 H4 H 0 12.406 0.474 -0.989 19 M_MOK_00001 H5 H 0 7.782 1.185 -0.303 20 M_MOK_00001 H6 H 0 6.200 0.723 1.312 21 M_MOK_00001 H7 H 0 5.800 2.230 3.011 22 M_MOK_00001 H8 H 0 6.990 4.201 3.108 23 M_MOK_00001 H9 H 0 8.511 4.721 1.447 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MOK_00001 O6 C4 DOUB 1 M_MOK_00001 C4 O5 SING 2 M_MOK_00001 C4 C3 SING 3 M_MOK_00001 C12 C11 DOUB 4 M_MOK_00001 C12 C13 SING 5 M_MOK_00001 C11 C10 SING 6 M_MOK_00001 C1 C2 SING 7 M_MOK_00001 C3 C2 DOUB 8 M_MOK_00001 C3 C7 SING 9 M_MOK_00001 C13 C14 DOUB 10 M_MOK_00001 C2 O9 SING 11 M_MOK_00001 C10 C7 SING 12 M_MOK_00001 C10 C15 DOUB 13 M_MOK_00001 C7 N8 DOUB 14 M_MOK_00001 O9 N8 SING 15 M_MOK_00001 C14 C15 SING 16 M_MOK_00001 C1 H1 SING 17 M_MOK_00001 C1 H2 SING 18 M_MOK_00001 C1 H3 SING 19 M_MOK_00001 O5 H4 SING 20 M_MOK_00001 C11 H5 SING 21 M_MOK_00001 C12 H6 SING 22 M_MOK_00001 C13 H7 SING 23 M_MOK_00001 C14 H8 SING 24 M_MOK_00001 C15 H9 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MOK_00001 SMILES 'Cc1c(c(no1)c2ccccc2)C(=O)O' M_MOK_00001 SMILES_CANONICAL 'Cc1c(c(no1)c2ccccc2)C(=O)O' M_MOK_00001 InChI 'InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)' M_MOK_00001 InChIKey PENHKTNQUJMHIR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MOK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MPB_00001 # _pdbx_chem_comp_model.id M_MPB_00001 _pdbx_chem_comp_model.comp_id MPB # _pdbx_chem_comp_model_reference.model_id M_MPB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CEBGOF01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MPB_00001 experiment_temperature 113.0 M_MPB_00001 publication_doi 10.1021/cg050639k M_MPB_00001 r_factor 3.3 M_MPB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MPB_00001 C C 0 3.818 2.467 1.283 1 M_MPB_00001 O1 O 0 4.186 2.790 0.164 2 M_MPB_00001 O2 O 0 4.215 3.126 2.379 3 M_MPB_00001 CM C 0 5.096 4.256 2.169 4 M_MPB_00001 C1 C 0 2.923 1.333 1.583 5 M_MPB_00001 C2 C 0 2.382 0.596 0.527 6 M_MPB_00001 C3 C 0 1.581 -0.503 0.760 7 M_MPB_00001 C4 C 0 1.306 -0.886 2.077 8 M_MPB_00001 C5 C 0 1.816 -0.151 3.139 9 M_MPB_00001 C6 C 0 2.620 0.956 2.894 10 M_MPB_00001 O4 O 0 0.512 -1.975 2.261 11 M_MPB_00001 HM1 H 0 4.680 4.883 1.540 12 M_MPB_00001 HM2 H 0 5.255 4.709 3.023 13 M_MPB_00001 HM3 H 0 5.948 3.942 1.802 14 M_MPB_00001 H2 H 0 2.570 0.856 -0.368 15 M_MPB_00001 H3 H 0 1.219 -0.994 0.033 16 M_MPB_00001 H5 H 0 1.616 -0.404 4.032 17 M_MPB_00001 H6 H 0 2.966 1.460 3.622 18 M_MPB_00001 HO4 H 0 0.455 -2.330 3.183 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MPB_00001 C O1 DOUB 1 M_MPB_00001 C O2 SING 2 M_MPB_00001 C C1 SING 3 M_MPB_00001 O2 CM SING 4 M_MPB_00001 CM HM1 SING 5 M_MPB_00001 CM HM2 SING 6 M_MPB_00001 CM HM3 SING 7 M_MPB_00001 C1 C2 DOUB 8 M_MPB_00001 C1 C6 SING 9 M_MPB_00001 C2 C3 SING 10 M_MPB_00001 C2 H2 SING 11 M_MPB_00001 C3 C4 DOUB 12 M_MPB_00001 C3 H3 SING 13 M_MPB_00001 C4 C5 SING 14 M_MPB_00001 C4 O4 SING 15 M_MPB_00001 C5 C6 DOUB 16 M_MPB_00001 C5 H5 SING 17 M_MPB_00001 C6 H6 SING 18 M_MPB_00001 O4 HO4 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MPB_00001 SMILES 'COC(=O)c1ccc(cc1)O' M_MPB_00001 SMILES_CANONICAL 'COC(=O)c1ccc(cc1)O' M_MPB_00001 InChI 'InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3' M_MPB_00001 InChIKey LXCFILQKKLGQFO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MPB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MPD_00001 # _pdbx_chem_comp_model.id M_MPD_00001 _pdbx_chem_comp_model.comp_id MPD # _pdbx_chem_comp_model_reference.model_id M_MPD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KOFPAW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MPD_00001 experiment_temperature 295.0 M_MPD_00001 publication_doi None M_MPD_00001 r_factor 6.5 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MPD_00001 C1 C 0 6.295 9.510 5.833 1 M_MPD_00001 C2 C 0 7.232 10.533 6.482 2 M_MPD_00001 O2 O 0 7.155 11.745 5.694 3 M_MPD_00001 CM C 0 6.710 10.958 7.852 4 M_MPD_00001 C3 C 0 8.600 10.032 6.466 5 M_MPD_00001 C4 C 0 9.757 10.935 6.969 6 M_MPD_00001 O4 O 0 9.743 10.958 8.402 7 M_MPD_00001 C5 C 0 11.077 10.686 6.513 8 M_MPD_00001 H11 H 0 6.619 9.320 4.799 9 M_MPD_00001 H12 H 0 5.268 9.904 5.828 10 M_MPD_00001 H13 H 0 6.324 8.570 6.404 11 M_MPD_00001 HO2 H 0 7.465 11.571 4.813 12 M_MPD_00001 HM1 H 0 5.678 11.326 7.753 13 M_MPD_00001 HM2 H 0 7.348 11.758 8.255 14 M_MPD_00001 HM3 H 0 6.727 10.096 8.535 15 M_MPD_00001 H31 H 0 8.613 9.123 7.084 16 M_MPD_00001 H32 H 0 8.831 9.770 5.423 17 M_MPD_00001 H4 H 0 9.495 11.951 6.639 18 M_MPD_00001 HO4 H 0 10.449 11.509 8.718 19 M_MPD_00001 H51 H 0 11.088 10.669 5.413 20 M_MPD_00001 H52 H 0 11.745 11.482 6.873 21 M_MPD_00001 H53 H 0 11.421 9.715 6.898 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MPD_00001 C1 C2 SING 1 M_MPD_00001 C1 H11 SING 2 M_MPD_00001 C1 H12 SING 3 M_MPD_00001 C1 H13 SING 4 M_MPD_00001 C2 O2 SING 5 M_MPD_00001 C2 CM SING 6 M_MPD_00001 C2 C3 SING 7 M_MPD_00001 O2 HO2 SING 8 M_MPD_00001 CM HM1 SING 9 M_MPD_00001 CM HM2 SING 10 M_MPD_00001 CM HM3 SING 11 M_MPD_00001 C3 C4 SING 12 M_MPD_00001 C3 H31 SING 13 M_MPD_00001 C3 H32 SING 14 M_MPD_00001 C4 O4 SING 15 M_MPD_00001 C4 C5 SING 16 M_MPD_00001 C4 H4 SING 17 M_MPD_00001 O4 HO4 SING 18 M_MPD_00001 C5 H51 SING 19 M_MPD_00001 C5 H52 SING 20 M_MPD_00001 C5 H53 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MPD_00001 SMILES 'CC(CC(C)(C)O)O' M_MPD_00001 SMILES_CANONICAL 'C[C@@H](CC(C)(C)O)O' M_MPD_00001 InChI 'InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1' M_MPD_00001 InChIKey SVTBMSDMJJWYQN-YFKPBYRVSA-N # _pdbx_chem_comp_model_audit.model_id M_MPD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MR3_00001 # _pdbx_chem_comp_model.id M_MR3_00001 _pdbx_chem_comp_model.comp_id MR3 # _pdbx_chem_comp_model_reference.model_id M_MR3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MAWDOE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MR3_00001 experiment_temperature 298.0 M_MR3_00001 publication_doi 10.1080/00958970500237371 M_MR3_00001 r_factor 5.89 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MR3_00001 CAA C 0 10.176 8.817 4.944 1 M_MR3_00001 NAF N 0 10.176 7.443 4.944 2 M_MR3_00001 CAD C 0 11.276 6.733 4.509 3 M_MR3_00001 CAB C 0 10.780 5.439 4.586 4 M_MR3_00001 CAC C 0 9.571 5.439 5.301 5 M_MR3_00001 CAE C 0 9.075 6.733 5.378 6 M_MR3_00001 HAA1 H 0 9.738 8.817 3.934 7 M_MR3_00001 HAA2 H 0 9.346 9.137 5.303 8 M_MR3_00001 HAA3 H 0 11.006 9.137 4.584 9 M_MR3_00001 HAD H 0 12.114 7.035 4.238 10 M_MR3_00001 HAB H 0 11.186 4.686 4.222 11 M_MR3_00001 HAC H 0 9.166 4.686 5.665 12 M_MR3_00001 HAE H 0 8.238 7.035 5.649 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MR3_00001 CAA NAF SING 1 M_MR3_00001 CAA HAA1 SING 2 M_MR3_00001 CAA HAA2 SING 3 M_MR3_00001 CAA HAA3 SING 4 M_MR3_00001 NAF CAD SING 5 M_MR3_00001 NAF CAE SING 6 M_MR3_00001 CAD CAB DOUB 7 M_MR3_00001 CAD HAD SING 8 M_MR3_00001 CAB CAC SING 9 M_MR3_00001 CAB HAB SING 10 M_MR3_00001 CAC CAE DOUB 11 M_MR3_00001 CAC HAC SING 12 M_MR3_00001 CAE HAE SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MR3_00001 SMILES Cn1cccc1 M_MR3_00001 SMILES_CANONICAL Cn1cccc1 M_MR3_00001 InChI InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 M_MR3_00001 InChIKey OXHNLMTVIGZXSG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MR3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MRD_00001 # _pdbx_chem_comp_model.id M_MRD_00001 _pdbx_chem_comp_model.comp_id MRD # _pdbx_chem_comp_model_reference.model_id M_MRD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NIRQIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MRD_00001 experiment_temperature 295.0 M_MRD_00001 publication_doi 10.1524/zkri.1997.212.11.819 M_MRD_00001 r_factor 7.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MRD_00001 C1 C 0 8.282 -2.865 30.510 1 M_MRD_00001 C2 C 0 7.293 -3.518 31.497 2 M_MRD_00001 O2 O 0 6.017 -3.744 30.895 3 M_MRD_00001 CM C 0 7.199 -2.512 32.623 4 M_MRD_00001 C3 C 0 7.768 -4.812 32.073 5 M_MRD_00001 C4 C 0 7.382 -6.011 31.959 6 M_MRD_00001 O4 O 0 6.097 -6.308 31.458 7 M_MRD_00001 C5 C 0 7.924 -7.182 32.600 8 M_MRD_00001 H1C1 H 0 8.401 -3.570 29.716 9 M_MRD_00001 H1C2 H 0 7.906 -1.933 30.139 10 M_MRD_00001 H1C3 H 0 9.246 -2.695 30.986 11 M_MRD_00001 H2 H 0 5.785 -2.963 30.432 12 M_MRD_00001 HMC1 H 0 6.831 -1.580 32.222 13 M_MRD_00001 HMC2 H 0 8.172 -2.356 33.069 14 M_MRD_00001 HMC3 H 0 6.510 -2.865 33.362 15 M_MRD_00001 H3C1 H 0 8.796 -4.868 31.767 16 M_MRD_00001 H3C2 H 0 7.713 -4.614 33.134 17 M_MRD_00001 H4 H 0 7.895 -6.190 31.002 18 M_MRD_00001 HA H 0 5.736 -5.537 31.034 19 M_MRD_00001 H5C1 H 0 7.897 -7.098 33.687 20 M_MRD_00001 H5C2 H 0 8.953 -7.338 32.288 21 M_MRD_00001 H5C3 H 0 7.327 -8.029 32.288 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MRD_00001 C1 C2 SING 1 M_MRD_00001 C1 H1C1 SING 2 M_MRD_00001 C1 H1C2 SING 3 M_MRD_00001 C1 H1C3 SING 4 M_MRD_00001 C2 O2 SING 5 M_MRD_00001 C2 CM SING 6 M_MRD_00001 C2 C3 SING 7 M_MRD_00001 O2 H2 SING 8 M_MRD_00001 CM HMC1 SING 9 M_MRD_00001 CM HMC2 SING 10 M_MRD_00001 CM HMC3 SING 11 M_MRD_00001 C3 C4 SING 12 M_MRD_00001 C3 H3C1 SING 13 M_MRD_00001 C3 H3C2 SING 14 M_MRD_00001 C4 O4 SING 15 M_MRD_00001 C4 C5 SING 16 M_MRD_00001 C4 H4 SING 17 M_MRD_00001 O4 HA SING 18 M_MRD_00001 C5 H5C1 SING 19 M_MRD_00001 C5 H5C2 SING 20 M_MRD_00001 C5 H5C3 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MRD_00001 SMILES 'CC(CC(C)(C)O)O' M_MRD_00001 SMILES_CANONICAL 'C[C@H](CC(C)(C)O)O' M_MRD_00001 InChI 'InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m1/s1' M_MRD_00001 InChIKey SVTBMSDMJJWYQN-RXMQYKEDSA-N # _pdbx_chem_comp_model_audit.model_id M_MRD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MRY_00001 # _pdbx_chem_comp_model.id M_MRY_00001 _pdbx_chem_comp_model.comp_id MRY # _pdbx_chem_comp_model_reference.model_id M_MRY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MERYOL03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MRY_00001 experiment_temperature 23.0 M_MRY_00001 publication_doi 10.1107/S0567740880010825 M_MRY_00001 r_factor 4.1 M_MRY_00001 all_atoms_have_sites Y M_MRY_00001 has_disorder Y M_MRY_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MRY_00001 OAB O 0 -1.865 -0.661 1.710 1 M_MRY_00001 CAA C 0 -0.469 -0.937 1.652 2 M_MRY_00001 CAC C 0 0.269 0.016 0.721 3 M_MRY_00001 OAD O 0 0.133 1.340 1.256 4 M_MRY_00001 CAE C 0 -0.269 -0.016 -0.721 5 M_MRY_00001 OAF O 0 -0.133 -1.340 -1.256 6 M_MRY_00001 CAG C 0 0.469 0.937 -1.652 7 M_MRY_00001 OAH O 0 1.865 0.661 -1.710 8 M_MRY_00001 HAB H 0 -2.038 0.093 2.317 9 M_MRY_00001 HAA1 H 0 -0.352 -1.968 1.295 10 M_MRY_00001 HAA2 H 0 -0.024 -0.871 2.654 11 M_MRY_00001 HAC H 0 1.334 -0.273 0.716 12 M_MRY_00001 HAD H 0 0.852 1.913 0.949 13 M_MRY_00001 HAE H 0 -1.334 0.273 -0.716 14 M_MRY_00001 HAF H 0 -0.852 -1.913 -0.949 15 M_MRY_00001 HAG1 H 0 0.024 0.871 -2.654 16 M_MRY_00001 HAG2 H 0 0.352 1.968 -1.295 17 M_MRY_00001 HAH H 0 2.038 -0.093 -2.317 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MRY_00001 OAB CAA SING 1 M_MRY_00001 OAB HAB SING 2 M_MRY_00001 CAA CAC SING 3 M_MRY_00001 CAA HAA1 SING 4 M_MRY_00001 CAA HAA2 SING 5 M_MRY_00001 CAC OAD SING 6 M_MRY_00001 CAC CAE SING 7 M_MRY_00001 CAC HAC SING 8 M_MRY_00001 OAD HAD SING 9 M_MRY_00001 CAE OAF SING 10 M_MRY_00001 CAE CAG SING 11 M_MRY_00001 CAE HAE SING 12 M_MRY_00001 OAF HAF SING 13 M_MRY_00001 CAG OAH SING 14 M_MRY_00001 CAG HAG1 SING 15 M_MRY_00001 CAG HAG2 SING 16 M_MRY_00001 OAH HAH SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MRY_00001 SMILES 'C(C(C(CO)O)O)O' M_MRY_00001 SMILES_CANONICAL 'C([C@H]([C@H](CO)O)O)O' M_MRY_00001 InChI 'InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+' M_MRY_00001 InChIKey UNXHWFMMPAWVPI-ZXZARUISSA-N # _pdbx_chem_comp_model_audit.model_id M_MRY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MSM_00001 # _pdbx_chem_comp_model.id M_MSM_00001 _pdbx_chem_comp_model.comp_id MSM # _pdbx_chem_comp_model_reference.model_id M_MSM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PADQAN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MSM_00001 experiment_temperature 123.0 M_MSM_00001 publication_doi None M_MSM_00001 r_factor 2.32 M_MSM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MSM_00001 CB1 C 0 -0.160 1.948 4.909 1 M_MSM_00001 SG1 S 0 -0.575 0.301 4.334 2 M_MSM_00001 CD1 C 0 0.789 0.043 3.194 3 M_MSM_00001 HB11 H 0 -0.154 2.586 4.162 4 M_MSM_00001 HB12 H 0 0.685 1.921 5.307 5 M_MSM_00001 HB13 H 0 -0.825 2.183 5.526 6 M_MSM_00001 HD11 H 0 0.700 -0.818 2.832 7 M_MSM_00001 HD12 H 0 1.609 0.090 3.653 8 M_MSM_00001 HD13 H 0 0.784 0.695 2.483 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MSM_00001 CB1 SG1 SING 1 M_MSM_00001 CB1 HB11 SING 2 M_MSM_00001 CB1 HB12 SING 3 M_MSM_00001 CB1 HB13 SING 4 M_MSM_00001 SG1 CD1 SING 5 M_MSM_00001 CD1 HD11 SING 6 M_MSM_00001 CD1 HD12 SING 7 M_MSM_00001 CD1 HD13 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MSM_00001 SMILES CSC M_MSM_00001 SMILES_CANONICAL CSC M_MSM_00001 InChI InChI=1S/C2H6S/c1-3-2/h1-2H3 M_MSM_00001 InChIKey QMMFVYPAHWMCMS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MSM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MSQ_00001 # _pdbx_chem_comp_model.id M_MSQ_00001 _pdbx_chem_comp_model.comp_id MSQ # _pdbx_chem_comp_model_reference.model_id M_MSQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SIKMEG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MSQ_00001 experiment_temperature 173.0 M_MSQ_00001 publication_doi 10.1016/j.ejmech.2012.07.036 M_MSQ_00001 r_factor 3.95 M_MSQ_00001 all_atoms_have_sites Y M_MSQ_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MSQ_00001 N1 N 0 -4.244 7.872 10.586 1 M_MSQ_00001 C2 C 0 -3.881 9.165 10.712 2 M_MSQ_00001 N3 N 0 -2.756 9.659 11.163 3 M_MSQ_00001 C4 C 0 -1.817 8.734 11.557 4 M_MSQ_00001 C5 C 0 -2.079 7.353 11.535 5 M_MSQ_00001 C6 C 0 -3.358 6.974 11.021 6 M_MSQ_00001 C7 C 0 -0.545 9.188 11.976 7 M_MSQ_00001 C8 C 0 0.407 8.305 12.371 8 M_MSQ_00001 C9 C 0 0.124 6.908 12.402 9 M_MSQ_00001 C10 C 0 -1.090 6.455 11.980 10 M_MSQ_00001 N12 N 0 -3.718 5.659 10.974 11 M_MSQ_00001 C14 C 0 -4.889 5.145 10.337 12 M_MSQ_00001 C15 C 0 -5.196 5.487 9.034 13 M_MSQ_00001 C16 C 0 -6.289 4.910 8.410 14 M_MSQ_00001 C17 C 0 -7.083 4.008 9.113 15 M_MSQ_00001 C18 C 0 -6.774 3.690 10.416 16 M_MSQ_00001 C19 C 0 -5.677 4.251 11.035 17 M_MSQ_00001 S21 S 0 -6.760 5.306 6.741 18 M_MSQ_00001 C22 C 0 -5.207 5.216 5.863 19 M_MSQ_00001 O26 O 0 1.665 8.624 12.771 20 M_MSQ_00001 C27 C 0 2.057 10.000 12.678 21 M_MSQ_00001 O31 O 0 1.152 6.138 12.855 22 M_MSQ_00001 C32 C 0 0.930 4.725 12.918 23 M_MSQ_00001 H21 H 0 -4.529 9.803 10.437 24 M_MSQ_00001 H71 H 0 -0.354 10.118 11.981 25 M_MSQ_00001 H101 H 0 -1.272 5.522 11.985 26 M_MSQ_00001 H121 H 0 -3.186 5.081 11.368 27 M_MSQ_00001 H151 H 0 -4.658 6.118 8.568 28 M_MSQ_00001 H171 H 0 -7.838 3.612 8.694 29 M_MSQ_00001 H181 H 0 -7.322 3.078 10.894 30 M_MSQ_00001 H191 H 0 -5.465 4.024 11.933 31 M_MSQ_00001 H221 H 0 -5.364 5.356 4.906 32 M_MSQ_00001 H222 H 0 -4.804 4.334 6.002 33 M_MSQ_00001 H223 H 0 -4.600 5.910 6.198 34 M_MSQ_00001 H271 H 0 1.923 10.317 11.761 35 M_MSQ_00001 H272 H 0 1.513 10.537 13.293 36 M_MSQ_00001 H273 H 0 3.005 10.087 12.918 37 M_MSQ_00001 H321 H 0 1.725 4.284 13.282 38 M_MSQ_00001 H322 H 0 0.750 4.382 12.017 39 M_MSQ_00001 H323 H 0 0.162 4.540 13.497 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MSQ_00001 N1 C2 DOUB 1 M_MSQ_00001 N1 C6 SING 2 M_MSQ_00001 C2 N3 SING 3 M_MSQ_00001 C2 H21 SING 4 M_MSQ_00001 N3 C4 DOUB 5 M_MSQ_00001 C4 C5 SING 6 M_MSQ_00001 C4 C7 SING 7 M_MSQ_00001 C5 C6 DOUB 8 M_MSQ_00001 C5 C10 SING 9 M_MSQ_00001 C6 N12 SING 10 M_MSQ_00001 C7 C8 DOUB 11 M_MSQ_00001 C7 H71 SING 12 M_MSQ_00001 C8 C9 SING 13 M_MSQ_00001 C8 O26 SING 14 M_MSQ_00001 C9 C10 DOUB 15 M_MSQ_00001 C9 O31 SING 16 M_MSQ_00001 C10 H101 SING 17 M_MSQ_00001 N12 C14 SING 18 M_MSQ_00001 N12 H121 SING 19 M_MSQ_00001 C14 C15 DOUB 20 M_MSQ_00001 C14 C19 SING 21 M_MSQ_00001 C15 C16 SING 22 M_MSQ_00001 C15 H151 SING 23 M_MSQ_00001 C16 C17 DOUB 24 M_MSQ_00001 C16 S21 SING 25 M_MSQ_00001 C17 C18 SING 26 M_MSQ_00001 C17 H171 SING 27 M_MSQ_00001 C18 C19 DOUB 28 M_MSQ_00001 C18 H181 SING 29 M_MSQ_00001 C19 H191 SING 30 M_MSQ_00001 S21 C22 SING 31 M_MSQ_00001 C22 H221 SING 32 M_MSQ_00001 C22 H222 SING 33 M_MSQ_00001 C22 H223 SING 34 M_MSQ_00001 O26 C27 SING 35 M_MSQ_00001 C27 H271 SING 36 M_MSQ_00001 C27 H272 SING 37 M_MSQ_00001 C27 H273 SING 38 M_MSQ_00001 O31 C32 SING 39 M_MSQ_00001 C32 H321 SING 40 M_MSQ_00001 C32 H322 SING 41 M_MSQ_00001 C32 H323 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MSQ_00001 SMILES 'COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)SC' M_MSQ_00001 SMILES_CANONICAL 'COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)SC' M_MSQ_00001 InChI ;InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20) ; M_MSQ_00001 InChIKey FUSDVOSGGMBSMK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MSQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MSU_00001 # _pdbx_chem_comp_model.id M_MSU_00001 _pdbx_chem_comp_model.comp_id MSU # _pdbx_chem_comp_model_reference.model_id M_MSU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MESUCC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MSU_00001 experiment_temperature 295.0 M_MSU_00001 publication_doi 10.1107/S0567740877005883 M_MSU_00001 r_factor 5.8 M_MSU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MSU_00001 C1 C 0 5.687 0.422 -4.591 1 M_MSU_00001 O1 O 0 6.225 1.291 -5.270 2 M_MSU_00001 C2 C 0 4.500 0.683 -3.734 3 M_MSU_00001 C3 C 0 4.396 2.123 -3.232 4 M_MSU_00001 C4 C 0 5.469 2.468 -2.246 5 M_MSU_00001 OT1 O 0 6.399 1.769 -1.978 6 M_MSU_00001 OT2 O 0 5.241 3.652 -1.670 7 M_MSU_00001 CT C 0 6.264 4.141 -0.778 8 M_MSU_00001 OXT O 0 6.092 -0.824 -4.578 9 M_MSU_00001 H21 H 0 3.710 0.478 -4.333 10 M_MSU_00001 H22 H 0 4.495 0.023 -2.970 11 M_MSU_00001 H31 H 0 4.454 2.781 -3.964 12 M_MSU_00001 H32 H 0 3.476 2.264 -2.762 13 M_MSU_00001 HT1 H 0 5.951 4.914 -0.254 14 M_MSU_00001 HT2 H 0 7.098 4.232 -1.213 15 M_MSU_00001 HT3 H 0 6.399 3.595 0.023 16 M_MSU_00001 HXT H 0 6.689 -1.035 -5.154 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MSU_00001 C1 O1 DOUB 1 M_MSU_00001 C1 C2 SING 2 M_MSU_00001 C1 OXT SING 3 M_MSU_00001 C2 C3 SING 4 M_MSU_00001 C2 H21 SING 5 M_MSU_00001 C2 H22 SING 6 M_MSU_00001 C3 C4 SING 7 M_MSU_00001 C3 H31 SING 8 M_MSU_00001 C3 H32 SING 9 M_MSU_00001 C4 OT1 DOUB 10 M_MSU_00001 C4 OT2 SING 11 M_MSU_00001 OT2 CT SING 12 M_MSU_00001 CT HT1 SING 13 M_MSU_00001 CT HT2 SING 14 M_MSU_00001 CT HT3 SING 15 M_MSU_00001 OXT HXT SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MSU_00001 SMILES 'COC(=O)CCC(=O)O' M_MSU_00001 SMILES_CANONICAL 'COC(=O)CCC(=O)O' M_MSU_00001 InChI 'InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)' M_MSU_00001 InChIKey JDRMYOQETPMYQX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MSU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MTA_00001 # _pdbx_chem_comp_model.id M_MTA_00001 _pdbx_chem_comp_model.comp_id MTA # _pdbx_chem_comp_model_reference.model_id M_MTA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TMSADS10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MTA_00001 experiment_temperature 295.0 M_MTA_00001 publication_doi 10.1107/S0567740878004215 M_MTA_00001 r_factor 7.5 M_MTA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MTA_00001 CS C 0 2.010 2.220 1.266 1 M_MTA_00001 "S5'" S 0 1.952 0.995 -0.011 2 M_MTA_00001 "C5'" C 0 2.952 1.669 -1.304 3 M_MTA_00001 "C4'" C 0 2.215 2.664 -2.206 4 M_MTA_00001 "O4'" O 0 3.136 3.380 -3.084 5 M_MTA_00001 "C2'" C 0 1.930 1.799 -4.396 6 M_MTA_00001 "O2'" O 0 1.176 1.906 -5.464 7 M_MTA_00001 "C3'" C 0 1.185 2.151 -3.090 8 M_MTA_00001 "O3'" O 0 0.282 3.228 -3.346 9 M_MTA_00001 "C1'" C 0 3.109 2.782 -4.371 10 M_MTA_00001 N9 N 0 4.416 2.113 -4.586 11 M_MTA_00001 C8 C 0 5.565 2.453 -3.974 12 M_MTA_00001 N7 N 0 6.620 1.812 -4.430 13 M_MTA_00001 C5 C 0 6.104 0.989 -5.408 14 M_MTA_00001 C6 C 0 6.718 0.073 -6.279 15 M_MTA_00001 N6 N 0 8.018 -0.176 -6.278 16 M_MTA_00001 N1 N 0 5.930 -0.603 -7.141 17 M_MTA_00001 C2 C 0 4.632 -0.324 -7.143 18 M_MTA_00001 N3 N 0 3.943 0.538 -6.426 19 M_MTA_00001 C4 C 0 4.757 1.160 -5.536 20 M_MTA_00001 HCS1 H 0 1.600 3.138 0.879 21 M_MTA_00001 HCS2 H 0 3.022 2.361 1.567 22 M_MTA_00001 HCS3 H 0 1.426 1.888 2.078 23 M_MTA_00001 "H5'1" H 0 3.778 2.136 -0.879 24 M_MTA_00001 "H5'2" H 0 3.276 0.849 -1.909 25 M_MTA_00001 "H4'" H 0 1.799 3.382 -1.573 26 M_MTA_00001 "H2'" H 0 2.294 0.797 -4.305 27 M_MTA_00001 "HO2'" H 0 0.804 2.809 -5.272 28 M_MTA_00001 "H3'" H 0 0.665 1.365 -2.658 29 M_MTA_00001 H3T H 0 -0.455 3.231 -4.016 30 M_MTA_00001 "H1'" H 0 2.960 3.537 -5.104 31 M_MTA_00001 H8 H 0 5.615 3.166 -3.200 32 M_MTA_00001 H61 H 0 8.670 0.391 -6.705 33 M_MTA_00001 H62 H 0 8.461 -0.748 -5.638 34 M_MTA_00001 H2 H 0 4.059 -0.900 -7.816 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MTA_00001 CS "S5'" SING 1 M_MTA_00001 CS HCS1 SING 2 M_MTA_00001 CS HCS2 SING 3 M_MTA_00001 CS HCS3 SING 4 M_MTA_00001 "S5'" "C5'" SING 5 M_MTA_00001 "C5'" "C4'" SING 6 M_MTA_00001 "C5'" "H5'1" SING 7 M_MTA_00001 "C5'" "H5'2" SING 8 M_MTA_00001 "C4'" "O4'" SING 9 M_MTA_00001 "C4'" "C3'" SING 10 M_MTA_00001 "C4'" "H4'" SING 11 M_MTA_00001 "O4'" "C1'" SING 12 M_MTA_00001 "C2'" "O2'" SING 13 M_MTA_00001 "C2'" "C3'" SING 14 M_MTA_00001 "C2'" "C1'" SING 15 M_MTA_00001 "C2'" "H2'" SING 16 M_MTA_00001 "O2'" "HO2'" SING 17 M_MTA_00001 "C3'" "O3'" SING 18 M_MTA_00001 "C3'" "H3'" SING 19 M_MTA_00001 "O3'" H3T SING 20 M_MTA_00001 "C1'" N9 SING 21 M_MTA_00001 "C1'" "H1'" SING 22 M_MTA_00001 N9 C8 SING 23 M_MTA_00001 N9 C4 SING 24 M_MTA_00001 C8 N7 DOUB 25 M_MTA_00001 C8 H8 SING 26 M_MTA_00001 N7 C5 SING 27 M_MTA_00001 C5 C6 SING 28 M_MTA_00001 C5 C4 DOUB 29 M_MTA_00001 C6 N6 SING 30 M_MTA_00001 C6 N1 DOUB 31 M_MTA_00001 N6 H61 SING 32 M_MTA_00001 N6 H62 SING 33 M_MTA_00001 N1 C2 SING 34 M_MTA_00001 C2 N3 DOUB 35 M_MTA_00001 C2 H2 SING 36 M_MTA_00001 N3 C4 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MTA_00001 SMILES 'CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O' M_MTA_00001 SMILES_CANONICAL 'CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O' M_MTA_00001 InChI ;InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 ; M_MTA_00001 InChIKey WUUGFSXJNOTRMR-IOSLPCCCSA-N # _pdbx_chem_comp_model_audit.model_id M_MTA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MTH_00001 # _pdbx_chem_comp_model.id M_MTH_00001 _pdbx_chem_comp_model.comp_id MTH # _pdbx_chem_comp_model_reference.model_id M_MTH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QUZJEB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MTH_00001 experiment_temperature 100.0 M_MTH_00001 publication_doi 10.1107/S1600536810020179 M_MTH_00001 r_factor 3.88 M_MTH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MTH_00001 CS C 0 3.499 5.702 5.447 1 M_MTH_00001 "S5'" S 0 4.657 6.376 6.661 2 M_MTH_00001 "C5'" C 0 3.911 5.856 8.233 3 M_MTH_00001 "C4'" C 0 2.966 6.923 8.787 4 M_MTH_00001 "O4'" O 0 2.260 6.381 9.940 5 M_MTH_00001 "C2'" C 0 3.933 7.801 10.750 6 M_MTH_00001 "O2'" O 0 4.264 8.883 11.589 7 M_MTH_00001 "C3'" C 0 3.712 8.174 9.299 8 M_MTH_00001 "O3'" O 0 2.886 9.331 9.271 9 M_MTH_00001 "C1'" C 0 2.583 7.180 11.089 10 M_MTH_00001 N9 N 0 2.574 6.353 12.275 11 M_MTH_00001 C8 C 0 3.462 5.305 12.541 12 M_MTH_00001 C7 C 0 3.323 4.898 13.826 13 M_MTH_00001 C5 C 0 2.297 5.721 14.403 14 M_MTH_00001 C6 C 0 1.701 5.852 15.680 15 M_MTH_00001 N6 N 0 2.068 5.100 16.715 16 M_MTH_00001 N1 N 0 0.727 6.782 15.849 17 M_MTH_00001 C2 C 0 0.382 7.534 14.793 18 M_MTH_00001 N3 N 0 0.894 7.541 13.561 19 M_MTH_00001 C4 C 0 1.864 6.602 13.418 20 M_MTH_00001 HCS1 H 0 3.524 4.722 5.480 21 M_MTH_00001 HCS2 H 0 3.753 6.004 4.550 22 M_MTH_00001 HCS3 H 0 2.592 6.013 5.653 23 M_MTH_00001 "H5'1" H 0 4.627 5.679 8.893 24 M_MTH_00001 "H5'2" H 0 3.409 5.015 8.095 25 M_MTH_00001 "H4'1" H 0 2.306 7.189 8.084 26 M_MTH_00001 "H2'1" H 0 4.645 7.102 10.808 27 M_MTH_00001 HO21 H 0 4.651 8.551 12.196 28 M_MTH_00001 "H3'1" H 0 4.575 8.320 8.815 29 M_MTH_00001 HO31 H 0 2.649 9.481 8.477 30 M_MTH_00001 "H1'1" H 0 1.902 7.906 11.187 31 M_MTH_00001 HC81 H 0 4.072 4.935 11.913 32 M_MTH_00001 HC71 H 0 3.808 4.206 14.259 33 M_MTH_00001 HN61 H 0 2.644 4.521 16.604 34 M_MTH_00001 HN62 H 0 1.701 5.192 17.526 35 M_MTH_00001 HC21 H 0 -0.326 8.149 14.944 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MTH_00001 CS "S5'" SING 1 M_MTH_00001 CS HCS1 SING 2 M_MTH_00001 CS HCS2 SING 3 M_MTH_00001 CS HCS3 SING 4 M_MTH_00001 "S5'" "C5'" SING 5 M_MTH_00001 "C5'" "C4'" SING 6 M_MTH_00001 "C5'" "H5'1" SING 7 M_MTH_00001 "C5'" "H5'2" SING 8 M_MTH_00001 "C4'" "O4'" SING 9 M_MTH_00001 "C4'" "C3'" SING 10 M_MTH_00001 "C4'" "H4'1" SING 11 M_MTH_00001 "O4'" "C1'" SING 12 M_MTH_00001 "C2'" "O2'" SING 13 M_MTH_00001 "C2'" "C3'" SING 14 M_MTH_00001 "C2'" "C1'" SING 15 M_MTH_00001 "C2'" "H2'1" SING 16 M_MTH_00001 "O2'" HO21 SING 17 M_MTH_00001 "C3'" "O3'" SING 18 M_MTH_00001 "C3'" "H3'1" SING 19 M_MTH_00001 "O3'" HO31 SING 20 M_MTH_00001 "C1'" N9 SING 21 M_MTH_00001 "C1'" "H1'1" SING 22 M_MTH_00001 N9 C8 SING 23 M_MTH_00001 N9 C4 SING 24 M_MTH_00001 C8 C7 DOUB 25 M_MTH_00001 C8 HC81 SING 26 M_MTH_00001 C7 C5 SING 27 M_MTH_00001 C7 HC71 SING 28 M_MTH_00001 C5 C6 DOUB 29 M_MTH_00001 C5 C4 SING 30 M_MTH_00001 C6 N6 SING 31 M_MTH_00001 C6 N1 SING 32 M_MTH_00001 N6 HN61 SING 33 M_MTH_00001 N6 HN62 SING 34 M_MTH_00001 N1 C2 DOUB 35 M_MTH_00001 C2 N3 SING 36 M_MTH_00001 C2 HC21 SING 37 M_MTH_00001 N3 C4 DOUB 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MTH_00001 SMILES 'CSCC1C(C(C(O1)n2ccc3c2ncnc3N)O)O' M_MTH_00001 SMILES_CANONICAL 'CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc3c2ncnc3N)O)O' M_MTH_00001 InChI ;InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1 ; M_MTH_00001 InChIKey WBPLMFVTQMIPLW-MFYTUXHUSA-N # _pdbx_chem_comp_model_audit.model_id M_MTH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MTK_00001 # _pdbx_chem_comp_model.id M_MTK_00001 _pdbx_chem_comp_model.comp_id MTK # _pdbx_chem_comp_model_reference.model_id M_MTK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UHUQUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MTK_00001 experiment_temperature 133.0 M_MTK_00001 publication_doi 10.1039/b822821c M_MTK_00001 r_factor 6.19 M_MTK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MTK_00001 CAQ C 0 8.167 16.360 14.881 1 M_MTK_00001 CAS C 0 8.868 15.232 15.183 2 M_MTK_00001 CBK C 0 8.911 14.167 14.248 3 M_MTK_00001 CAR C 0 9.600 12.958 14.478 4 M_MTK_00001 CAO C 0 9.563 11.956 13.571 5 M_MTK_00001 CBE C 0 8.862 12.139 12.372 6 M_MTK_00001 CLAF CL 0 8.787 10.809 11.234 7 M_MTK_00001 CAU C 0 8.201 13.298 12.084 8 M_MTK_00001 CBL C 0 8.217 14.343 13.030 9 M_MTK_00001 NBB N 0 7.531 15.493 12.729 10 M_MTK_00001 CBG C 0 7.510 16.471 13.620 11 M_MTK_00001 CAH C 0 6.789 17.678 13.207 12 M_MTK_00001 CAG C 0 6.824 18.861 13.802 13 M_MTK_00001 CBF C 0 6.208 20.092 13.279 14 M_MTK_00001 CAT C 0 6.568 21.314 13.824 15 M_MTK_00001 CAL C 0 5.321 20.097 12.211 16 M_MTK_00001 CAK C 0 4.798 21.284 11.732 17 M_MTK_00001 CAN C 0 5.170 22.486 12.300 18 M_MTK_00001 CBI C 0 6.078 22.519 13.348 19 M_MTK_00001 CBM C 0 6.643 23.807 13.859 20 M_MTK_00001 SBC S 0 5.361 24.951 14.464 21 M_MTK_00001 CAZ C 0 4.753 23.922 15.846 22 M_MTK_00001 CBO C 0 3.591 24.558 16.537 23 M_MTK_00001 CAX C 0 2.660 23.612 17.261 24 M_MTK_00001 CAY C 0 2.224 24.254 15.983 25 M_MTK_00001 CBA C 0 3.827 25.906 17.152 26 M_MTK_00001 CBD C 0 4.771 25.902 18.325 27 M_MTK_00001 OAC O 0 4.656 26.986 19.043 28 M_MTK_00001 OAD O 0 5.519 24.989 18.595 29 M_MTK_00001 CAW C 0 7.496 24.512 12.796 30 M_MTK_00001 CAV C 0 8.559 23.565 12.221 31 M_MTK_00001 CBH C 0 9.530 24.215 11.245 32 M_MTK_00001 CAM C 0 10.402 25.151 11.796 33 M_MTK_00001 CAI C 0 11.326 25.808 11.033 34 M_MTK_00001 CAJ C 0 11.415 25.535 9.707 35 M_MTK_00001 CAP C 0 10.584 24.573 9.132 36 M_MTK_00001 CBJ C 0 9.607 23.901 9.878 37 M_MTK_00001 CBN C 0 8.721 22.868 9.143 38 M_MTK_00001 CAA C 0 8.907 21.456 9.677 39 M_MTK_00001 CAB C 0 7.280 23.283 9.124 40 M_MTK_00001 OAE O 0 9.085 22.843 7.755 41 M_MTK_00001 HAQ H 0 8.114 17.072 15.510 42 M_MTK_00001 HAS H 0 9.323 15.160 16.015 43 M_MTK_00001 HAR H 0 10.097 12.844 15.282 44 M_MTK_00001 HAO H 0 10.008 11.135 13.743 45 M_MTK_00001 HAU H 0 7.740 13.398 11.259 46 M_MTK_00001 HAH H 0 6.239 17.604 12.436 47 M_MTK_00001 HAG H 0 7.286 18.920 14.630 48 M_MTK_00001 HAT H 0 7.176 21.327 14.554 49 M_MTK_00001 HAL H 0 5.071 19.276 11.804 50 M_MTK_00001 HAK H 0 4.181 21.273 11.010 51 M_MTK_00001 HAN H 0 4.800 23.298 11.972 52 M_MTK_00001 HBM H 0 7.242 23.588 14.630 53 M_MTK_00001 HAZ1 H 0 5.485 23.785 16.498 54 M_MTK_00001 HAZ2 H 0 4.482 23.036 15.500 55 M_MTK_00001 HAX1 H 0 2.244 23.929 18.101 56 M_MTK_00001 HAX2 H 0 2.876 22.646 17.242 57 M_MTK_00001 HAY1 H 0 1.538 24.966 16.038 58 M_MTK_00001 HAY2 H 0 2.169 23.684 15.176 59 M_MTK_00001 HBA1 H 0 2.958 26.275 17.449 60 M_MTK_00001 HBA2 H 0 4.189 26.513 16.458 61 M_MTK_00001 HOAC H 0 5.008 26.862 19.796 62 M_MTK_00001 HAW1 H 0 6.911 24.833 12.065 63 M_MTK_00001 HAW2 H 0 7.941 25.299 13.200 64 M_MTK_00001 HAV1 H 0 9.076 23.178 12.972 65 M_MTK_00001 HAV2 H 0 8.099 22.818 11.760 66 M_MTK_00001 HAM H 0 10.353 25.339 12.726 67 M_MTK_00001 HAI H 0 11.903 26.452 11.427 68 M_MTK_00001 HAJ H 0 12.045 26.000 9.169 69 M_MTK_00001 HAP H 0 10.684 24.368 8.210 70 M_MTK_00001 HAA1 H 0 9.863 21.251 9.730 71 M_MTK_00001 HAA2 H 0 8.510 21.391 10.572 72 M_MTK_00001 HAA3 H 0 8.467 20.819 9.078 73 M_MTK_00001 HAB1 H 0 7.190 24.130 8.637 74 M_MTK_00001 HAB2 H 0 6.963 23.401 10.045 75 M_MTK_00001 HAB3 H 0 6.746 22.593 8.681 76 M_MTK_00001 HOAE H 0 9.745 22.333 7.647 77 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MTK_00001 CAQ CAS SING 1 M_MTK_00001 CAQ CBG DOUB 2 M_MTK_00001 CAQ HAQ SING 3 M_MTK_00001 CAS CBK DOUB 4 M_MTK_00001 CAS HAS SING 5 M_MTK_00001 CBK CAR SING 6 M_MTK_00001 CBK CBL SING 7 M_MTK_00001 CAR CAO DOUB 8 M_MTK_00001 CAR HAR SING 9 M_MTK_00001 CAO CBE SING 10 M_MTK_00001 CAO HAO SING 11 M_MTK_00001 CBE CLAF SING 12 M_MTK_00001 CBE CAU DOUB 13 M_MTK_00001 CAU CBL SING 14 M_MTK_00001 CAU HAU SING 15 M_MTK_00001 CBL NBB DOUB 16 M_MTK_00001 NBB CBG SING 17 M_MTK_00001 CBG CAH SING 18 M_MTK_00001 CAH CAG DOUB 19 M_MTK_00001 CAH HAH SING 20 M_MTK_00001 CAG CBF SING 21 M_MTK_00001 CAG HAG SING 22 M_MTK_00001 CBF CAT DOUB 23 M_MTK_00001 CBF CAL SING 24 M_MTK_00001 CAT CBI SING 25 M_MTK_00001 CAT HAT SING 26 M_MTK_00001 CAL CAK DOUB 27 M_MTK_00001 CAL HAL SING 28 M_MTK_00001 CAK CAN SING 29 M_MTK_00001 CAK HAK SING 30 M_MTK_00001 CAN CBI DOUB 31 M_MTK_00001 CAN HAN SING 32 M_MTK_00001 CBI CBM SING 33 M_MTK_00001 CBM CAW SING 34 M_MTK_00001 CBM SBC SING 35 M_MTK_00001 CBM HBM SING 36 M_MTK_00001 SBC CAZ SING 37 M_MTK_00001 CAZ CBO SING 38 M_MTK_00001 CAZ HAZ1 SING 39 M_MTK_00001 CAZ HAZ2 SING 40 M_MTK_00001 CBO CAY SING 41 M_MTK_00001 CBO CAX SING 42 M_MTK_00001 CBO CBA SING 43 M_MTK_00001 CAX CAY SING 44 M_MTK_00001 CAX HAX1 SING 45 M_MTK_00001 CAX HAX2 SING 46 M_MTK_00001 CAY HAY1 SING 47 M_MTK_00001 CAY HAY2 SING 48 M_MTK_00001 CBA CBD SING 49 M_MTK_00001 CBA HBA1 SING 50 M_MTK_00001 CBA HBA2 SING 51 M_MTK_00001 CBD OAD DOUB 52 M_MTK_00001 CBD OAC SING 53 M_MTK_00001 OAC HOAC SING 54 M_MTK_00001 CAW CAV SING 55 M_MTK_00001 CAW HAW1 SING 56 M_MTK_00001 CAW HAW2 SING 57 M_MTK_00001 CAV CBH SING 58 M_MTK_00001 CAV HAV1 SING 59 M_MTK_00001 CAV HAV2 SING 60 M_MTK_00001 CBH CBJ DOUB 61 M_MTK_00001 CBH CAM SING 62 M_MTK_00001 CAM CAI DOUB 63 M_MTK_00001 CAM HAM SING 64 M_MTK_00001 CAI CAJ SING 65 M_MTK_00001 CAI HAI SING 66 M_MTK_00001 CAJ CAP DOUB 67 M_MTK_00001 CAJ HAJ SING 68 M_MTK_00001 CAP CBJ SING 69 M_MTK_00001 CAP HAP SING 70 M_MTK_00001 CBJ CBN SING 71 M_MTK_00001 CBN OAE SING 72 M_MTK_00001 CBN CAA SING 73 M_MTK_00001 CBN CAB SING 74 M_MTK_00001 CAA HAA1 SING 75 M_MTK_00001 CAA HAA2 SING 76 M_MTK_00001 CAA HAA3 SING 77 M_MTK_00001 CAB HAB1 SING 78 M_MTK_00001 CAB HAB2 SING 79 M_MTK_00001 CAB HAB3 SING 80 M_MTK_00001 OAE HOAE SING 81 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MTK_00001 SMILES 'CC(C)(c1ccccc1CCC(c2cccc(c2)C=Cc3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)O' M_MTK_00001 SMILES_CANONICAL 'CC(C)(c1ccccc1CC[C@H](c2cccc(c2)/C=C/c3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O)O' M_MTK_00001 InChI ;InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 ; M_MTK_00001 InChIKey UCHDWCPVSPXUMX-TZIWLTJVSA-N # _pdbx_chem_comp_model_audit.model_id M_MTK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MTL_00001 # _pdbx_chem_comp_model.id M_MTL_00001 _pdbx_chem_comp_model.comp_id MTL # _pdbx_chem_comp_model_reference.model_id M_MTL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DMANTL07 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MTL_00001 experiment_temperature 295.0 M_MTL_00001 publication_doi 10.1524/zkri.1997.212.4.283 M_MTL_00001 r_factor 2.76 M_MTL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MTL_00001 O1 O 0 -0.969 -7.639 3.151 1 M_MTL_00001 C1 C 0 -0.005 -8.350 2.367 2 M_MTL_00001 C2 C 0 0.209 -7.708 1.010 3 M_MTL_00001 O2 O 0 -1.012 -7.826 0.281 4 M_MTL_00001 C3 C 0 0.611 -6.229 1.143 5 M_MTL_00001 O3 O 0 1.872 -6.140 1.814 6 M_MTL_00001 C4 C 0 0.743 -5.540 -0.209 7 M_MTL_00001 O4 O 0 1.781 -6.175 -0.987 8 M_MTL_00001 C5 C 0 1.029 -4.032 -0.078 9 M_MTL_00001 O5 O 0 -0.047 -3.407 0.623 10 M_MTL_00001 C6 C 0 1.137 -3.350 -1.434 11 M_MTL_00001 O6 O 0 -0.030 -3.560 -2.228 12 M_MTL_00001 HO1 H 0 -1.730 -7.944 3.096 13 M_MTL_00001 H11 H 0 -0.339 -9.262 2.253 14 M_MTL_00001 H12 H 0 0.826 -8.333 2.841 15 M_MTL_00001 H2 H 0 0.974 -8.224 0.527 16 M_MTL_00001 HO2 H 0 -0.896 -7.775 -0.494 17 M_MTL_00001 H3 H 0 -0.052 -5.762 1.665 18 M_MTL_00001 HO3 H 0 1.721 -6.152 2.680 19 M_MTL_00001 H4 H 0 -0.035 -5.645 -0.699 20 M_MTL_00001 HO4 H 0 2.478 -5.933 -0.683 21 M_MTL_00001 H5 H 0 1.817 -3.901 0.377 22 M_MTL_00001 HO5 H 0 0.052 -3.499 1.448 23 M_MTL_00001 H61 H 0 1.287 -2.417 -1.282 24 M_MTL_00001 H62 H 0 1.887 -3.713 -1.926 25 M_MTL_00001 HO6 H 0 -0.669 -3.178 -1.853 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MTL_00001 O1 C1 SING 1 M_MTL_00001 O1 HO1 SING 2 M_MTL_00001 C1 C2 SING 3 M_MTL_00001 C1 H11 SING 4 M_MTL_00001 C1 H12 SING 5 M_MTL_00001 C2 O2 SING 6 M_MTL_00001 C2 C3 SING 7 M_MTL_00001 C2 H2 SING 8 M_MTL_00001 O2 HO2 SING 9 M_MTL_00001 C3 O3 SING 10 M_MTL_00001 C3 C4 SING 11 M_MTL_00001 C3 H3 SING 12 M_MTL_00001 O3 HO3 SING 13 M_MTL_00001 C4 O4 SING 14 M_MTL_00001 C4 C5 SING 15 M_MTL_00001 C4 H4 SING 16 M_MTL_00001 O4 HO4 SING 17 M_MTL_00001 C5 O5 SING 18 M_MTL_00001 C5 C6 SING 19 M_MTL_00001 C5 H5 SING 20 M_MTL_00001 O5 HO5 SING 21 M_MTL_00001 C6 O6 SING 22 M_MTL_00001 C6 H61 SING 23 M_MTL_00001 C6 H62 SING 24 M_MTL_00001 O6 HO6 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MTL_00001 SMILES 'C(C(C(C(C(CO)O)O)O)O)O' M_MTL_00001 SMILES_CANONICAL 'C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O' M_MTL_00001 InChI 'InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1' M_MTL_00001 InChIKey FBPFZTCFMRRESA-KVTDHHQDSA-N # _pdbx_chem_comp_model_audit.model_id M_MTL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MTP_00001 # _pdbx_chem_comp_model.id M_MTP_00001 _pdbx_chem_comp_model.comp_id MTP # _pdbx_chem_comp_model_reference.model_id M_MTP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MSPURI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MTP_00001 experiment_temperature 295.0 M_MTP_00001 publication_doi None M_MTP_00001 r_factor 4.0 M_MTP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MTP_00001 "O5'" O 0 -1.301 -13.449 -4.850 1 M_MTP_00001 "C5'" C 0 -1.009 -14.092 -6.075 2 M_MTP_00001 "C4'" C 0 0.482 -14.201 -6.249 3 M_MTP_00001 "O4'" O 0 1.060 -12.883 -6.435 4 M_MTP_00001 "C1'" C 0 2.298 -12.802 -5.790 5 M_MTP_00001 N9 N 0 2.194 -11.812 -4.702 6 M_MTP_00001 C8 C 0 1.071 -11.153 -4.270 7 M_MTP_00001 N7 N 0 1.315 -10.258 -3.335 8 M_MTP_00001 C5 C 0 2.686 -10.319 -3.154 9 M_MTP_00001 C6 C 0 3.573 -9.613 -2.334 10 M_MTP_00001 S6 S 0 2.961 -8.404 -1.249 11 M_MTP_00001 CS C 0 4.466 -7.726 -0.554 12 M_MTP_00001 N1 N 0 4.882 -9.908 -2.404 13 M_MTP_00001 C2 C 0 5.280 -10.877 -3.250 14 M_MTP_00001 N3 N 0 4.534 -11.606 -4.082 15 M_MTP_00001 C4 C 0 3.241 -11.283 -3.997 16 M_MTP_00001 "C2'" C 0 2.645 -14.201 -5.285 17 M_MTP_00001 "O2'" O 0 3.349 -14.840 -6.328 18 M_MTP_00001 "C3'" C 0 1.249 -14.800 -5.075 19 M_MTP_00001 "O3'" O 0 1.221 -16.206 -5.165 20 M_MTP_00001 "H5'" H 0 -1.941 -13.119 -4.774 21 M_MTP_00001 "H5'1" H 0 -1.429 -13.681 -6.823 22 M_MTP_00001 "H5'2" H 0 -1.436 -14.895 -6.151 23 M_MTP_00001 "H4'" H 0 0.599 -14.659 -7.029 24 M_MTP_00001 "H1'" H 0 3.016 -12.485 -6.338 25 M_MTP_00001 H8 H 0 0.291 -11.398 -4.583 26 M_MTP_00001 HS1 H 0 4.232 -7.121 0.201 27 M_MTP_00001 HS2 H 0 5.000 -7.339 -1.321 28 M_MTP_00001 HS3 H 0 4.945 -8.226 -0.196 29 M_MTP_00001 H2 H 0 6.147 -11.108 -3.206 30 M_MTP_00001 "H2'" H 0 3.065 -14.188 -4.513 31 M_MTP_00001 H1 H 0 2.993 -15.493 -6.427 32 M_MTP_00001 "H3'" H 0 0.856 -14.478 -4.256 33 M_MTP_00001 H3 H 0 1.381 -16.525 -4.490 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MTP_00001 "O5'" "C5'" SING 1 M_MTP_00001 "O5'" "H5'" SING 2 M_MTP_00001 "C5'" "C4'" SING 3 M_MTP_00001 "C5'" "H5'1" SING 4 M_MTP_00001 "C5'" "H5'2" SING 5 M_MTP_00001 "C4'" "O4'" SING 6 M_MTP_00001 "C4'" "C3'" SING 7 M_MTP_00001 "C4'" "H4'" SING 8 M_MTP_00001 "O4'" "C1'" SING 9 M_MTP_00001 "C1'" N9 SING 10 M_MTP_00001 "C1'" "C2'" SING 11 M_MTP_00001 "C1'" "H1'" SING 12 M_MTP_00001 N9 C8 SING 13 M_MTP_00001 N9 C4 SING 14 M_MTP_00001 C8 N7 DOUB 15 M_MTP_00001 C8 H8 SING 16 M_MTP_00001 N7 C5 SING 17 M_MTP_00001 C5 C6 DOUB 18 M_MTP_00001 C5 C4 SING 19 M_MTP_00001 C6 S6 SING 20 M_MTP_00001 C6 N1 SING 21 M_MTP_00001 S6 CS SING 22 M_MTP_00001 CS HS1 SING 23 M_MTP_00001 CS HS2 SING 24 M_MTP_00001 CS HS3 SING 25 M_MTP_00001 N1 C2 DOUB 26 M_MTP_00001 C2 N3 SING 27 M_MTP_00001 C2 H2 SING 28 M_MTP_00001 N3 C4 DOUB 29 M_MTP_00001 "C2'" "O2'" SING 30 M_MTP_00001 "C2'" "C3'" SING 31 M_MTP_00001 "C2'" "H2'" SING 32 M_MTP_00001 "O2'" H1 SING 33 M_MTP_00001 "C3'" "O3'" SING 34 M_MTP_00001 "C3'" "H3'" SING 35 M_MTP_00001 "O3'" H3 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MTP_00001 SMILES 'CSc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O' M_MTP_00001 SMILES_CANONICAL 'CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O' M_MTP_00001 InChI ;InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1 ; M_MTP_00001 InChIKey ZDRFDHHANOYUTE-IOSLPCCCSA-N # _pdbx_chem_comp_model_audit.model_id M_MTP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MUB_00001 # _pdbx_chem_comp_model.id M_MUB_00001 _pdbx_chem_comp_model.comp_id MUB # _pdbx_chem_comp_model_reference.model_id M_MUB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMURAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MUB_00001 experiment_temperature 295.0 M_MUB_00001 publication_doi 10.1107/S0567740874002834 M_MUB_00001 r_factor 7.9 M_MUB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MUB_00001 C1 C 0 1.239 -0.424 10.279 1 M_MUB_00001 C2 C 0 2.409 0.024 9.377 2 M_MUB_00001 C3 C 0 1.936 1.226 8.550 3 M_MUB_00001 C4 C 0 0.733 0.820 7.730 4 M_MUB_00001 C5 C 0 -0.369 0.208 8.580 5 M_MUB_00001 C6 C 0 -1.452 -0.504 7.824 6 M_MUB_00001 C7 C 0 4.312 -0.512 10.833 7 M_MUB_00001 C8 C 0 5.332 -0.007 11.726 8 M_MUB_00001 C9 C 0 3.214 2.990 7.448 9 M_MUB_00001 C10 C 0 3.622 3.734 8.724 10 M_MUB_00001 C11 C 0 4.251 3.103 6.400 11 M_MUB_00001 O1 O 0 0.918 0.620 11.120 12 M_MUB_00001 O3 O 0 3.053 1.583 7.716 13 M_MUB_00001 O4 O 0 0.128 1.982 7.138 14 M_MUB_00001 O5 O 0 0.162 -0.826 9.454 15 M_MUB_00001 O6 O 0 -0.968 -1.606 7.093 16 M_MUB_00001 O7 O 0 4.155 -1.749 10.676 17 M_MUB_00001 O11 O 0 3.426 5.017 8.587 18 M_MUB_00001 O10 O 0 4.074 3.225 9.680 19 M_MUB_00001 N2 N 0 3.549 0.359 10.187 20 M_MUB_00001 H1 H 0 1.700 -1.293 10.925 21 M_MUB_00001 H2 H 0 2.608 -0.752 8.693 22 M_MUB_00001 HN2 H 0 3.783 1.213 9.985 23 M_MUB_00001 H81 H 0 6.008 -0.267 11.583 24 M_MUB_00001 H82 H 0 5.170 -0.137 12.452 25 M_MUB_00001 H83 H 0 5.483 0.994 11.748 26 M_MUB_00001 H3 H 0 1.645 1.859 9.233 27 M_MUB_00001 H9 H 0 2.248 3.371 7.189 28 M_MUB_00001 H111 H 0 3.862 2.425 5.639 29 M_MUB_00001 H112 H 0 4.622 3.719 6.132 30 M_MUB_00001 H113 H 0 4.802 2.692 6.814 31 M_MUB_00001 H4A H 0 1.120 0.218 6.931 32 M_MUB_00001 H5 H 0 -0.760 0.784 9.140 33 M_MUB_00001 H61 H 0 -2.217 -0.542 8.693 34 M_MUB_00001 H62 H 0 -1.880 0.218 7.049 35 M_MUB_00001 HO6 H 0 -0.995 -2.158 7.565 36 M_MUB_00001 H4 H 0 0.212 2.425 6.273 37 M_MUB_00001 "H1'" H 0 3.995 5.440 9.492 38 M_MUB_00001 HO1 H 0 0.493 0.137 11.771 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MUB_00001 C1 C2 SING 1 M_MUB_00001 C2 C3 SING 2 M_MUB_00001 C3 C4 SING 3 M_MUB_00001 C4 C5 SING 4 M_MUB_00001 C5 C6 SING 5 M_MUB_00001 C7 C8 SING 6 M_MUB_00001 C9 C10 SING 7 M_MUB_00001 C9 C11 SING 8 M_MUB_00001 C1 O1 SING 9 M_MUB_00001 C3 O3 SING 10 M_MUB_00001 C9 O3 SING 11 M_MUB_00001 C4 O4 SING 12 M_MUB_00001 C1 O5 SING 13 M_MUB_00001 C5 O5 SING 14 M_MUB_00001 C6 O6 SING 15 M_MUB_00001 C7 O7 DOUB 16 M_MUB_00001 C10 O11 SING 17 M_MUB_00001 C10 O10 DOUB 18 M_MUB_00001 C2 N2 SING 19 M_MUB_00001 C7 N2 SING 20 M_MUB_00001 C1 H1 SING 21 M_MUB_00001 C2 H2 SING 22 M_MUB_00001 N2 HN2 SING 23 M_MUB_00001 C8 H81 SING 24 M_MUB_00001 C8 H82 SING 25 M_MUB_00001 C8 H83 SING 26 M_MUB_00001 C3 H3 SING 27 M_MUB_00001 C9 H9 SING 28 M_MUB_00001 C11 H111 SING 29 M_MUB_00001 C11 H112 SING 30 M_MUB_00001 C11 H113 SING 31 M_MUB_00001 C4 H4A SING 32 M_MUB_00001 C5 H5 SING 33 M_MUB_00001 C6 H61 SING 34 M_MUB_00001 C6 H62 SING 35 M_MUB_00001 O6 HO6 SING 36 M_MUB_00001 O4 H4 SING 37 M_MUB_00001 O11 "H1'" SING 38 M_MUB_00001 O1 HO1 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MUB_00001 SMILES 'CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C' M_MUB_00001 SMILES_CANONICAL 'C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C' M_MUB_00001 InChI ;InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1 ; M_MUB_00001 InChIKey MNLRQHMNZILYPY-MDMHTWEWSA-N # _pdbx_chem_comp_model_audit.model_id M_MUB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MVD_00001 # _pdbx_chem_comp_model.id M_MVD_00001 _pdbx_chem_comp_model.comp_id MVD # _pdbx_chem_comp_model_reference.model_id M_MVD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QURJUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MVD_00001 experiment_temperature 296.0 M_MVD_00001 publication_doi '10.1016/S0039-128X(00)00141-0' M_MVD_00001 r_factor 5.58 M_MVD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MVD_00001 O3 O 0 -11.017 2.730 -5.600 1 M_MVD_00001 O25 O 0 -3.073 -10.315 0.770 2 M_MVD_00001 C1 C 0 -10.405 1.953 -2.879 3 M_MVD_00001 C2 C 0 -10.453 3.402 -3.386 4 M_MVD_00001 C3 C 0 -10.025 3.438 -4.843 5 M_MVD_00001 C4 C 0 -8.626 2.847 -5.034 6 M_MVD_00001 C5 C 0 -8.451 1.500 -4.381 7 M_MVD_00001 C6 C 0 -7.793 0.538 -5.020 8 M_MVD_00001 C7 C 0 -7.550 -0.845 -4.561 9 M_MVD_00001 C8 C 0 -6.792 -1.767 -5.174 10 M_MVD_00001 C9 C 0 -6.044 -1.557 -6.451 11 M_MVD_00001 C10 C 0 -9.011 1.409 -3.015 12 M_MVD_00001 C11 C 0 -4.555 -1.804 -6.265 13 M_MVD_00001 C12 C 0 -4.261 -3.148 -5.600 14 M_MVD_00001 C13 C 0 -5.032 -3.321 -4.277 15 M_MVD_00001 C14 C 0 -6.532 -3.122 -4.606 16 M_MVD_00001 C15 C 0 -7.242 -3.595 -3.351 17 M_MVD_00001 C16 C 0 -6.348 -4.722 -2.810 18 M_MVD_00001 C17 C 0 -5.047 -4.728 -3.637 19 M_MVD_00001 C18 C 0 -4.556 -2.276 -3.252 20 M_MVD_00001 C19 C 0 -8.359 0.902 -1.990 21 M_MVD_00001 C20 C 0 -3.847 -5.201 -2.805 22 M_MVD_00001 C21 C 0 -2.571 -5.260 -3.635 23 M_MVD_00001 C22 C 0 -4.134 -6.552 -2.133 24 M_MVD_00001 C23 C 0 -3.063 -7.098 -1.239 25 M_MVD_00001 C24 C 0 -3.517 -8.342 -0.460 26 M_MVD_00001 C25 C 0 -2.429 -9.201 0.129 27 M_MVD_00001 C26 C 0 -1.585 -9.793 -0.968 28 M_MVD_00001 C27 C 0 -1.587 -8.488 1.151 29 M_MVD_00001 O1 O 0 -10.899 1.914 -1.540 30 M_MVD_00001 C28 C 0 -9.597 4.325 -2.532 31 M_MVD_00001 HO3 H 0 -10.698 2.745 -6.571 32 M_MVD_00001 H25 H 0 -2.505 -10.736 1.423 33 M_MVD_00001 H1 H 0 -11.019 1.411 -3.432 34 M_MVD_00001 H2 H 0 -11.373 3.755 -3.291 35 M_MVD_00001 H3 H 0 -10.025 4.392 -5.157 36 M_MVD_00001 H41 H 0 -8.436 2.773 -6.008 37 M_MVD_00001 H42 H 0 -7.946 3.475 -4.716 38 M_MVD_00001 H6 H 0 -7.415 0.733 -5.901 39 M_MVD_00001 H7 H 0 -7.981 -1.110 -3.747 40 M_MVD_00001 H91 H 0 -6.136 -0.653 -6.794 41 M_MVD_00001 H92 H 0 -6.313 -2.151 -7.157 42 M_MVD_00001 H111 H 0 -4.190 -1.090 -5.696 43 M_MVD_00001 H112 H 0 -4.072 -1.734 -7.103 44 M_MVD_00001 H121 H 0 -3.279 -3.243 -5.419 45 M_MVD_00001 H122 H 0 -4.466 -3.872 -6.195 46 M_MVD_00001 H14 H 0 -6.761 -3.792 -5.281 47 M_MVD_00001 H151 H 0 -8.145 -3.915 -3.511 48 M_MVD_00001 H152 H 0 -7.323 -2.879 -2.698 49 M_MVD_00001 H161 H 0 -6.147 -4.590 -1.852 50 M_MVD_00001 H162 H 0 -6.812 -5.585 -2.837 51 M_MVD_00001 H17 H 0 -5.150 -5.390 -4.353 52 M_MVD_00001 H181 H 0 -5.019 -2.381 -2.415 53 M_MVD_00001 H182 H 0 -4.650 -1.390 -3.550 54 M_MVD_00001 H183 H 0 -3.598 -2.404 -3.034 55 M_MVD_00001 H191 H 0 -7.415 0.620 -2.070 56 M_MVD_00001 H192 H 0 -8.720 0.850 -1.095 57 M_MVD_00001 H20 H 0 -3.690 -4.549 -2.107 58 M_MVD_00001 H211 H 0 -1.806 -5.494 -3.093 59 M_MVD_00001 H212 H 0 -2.649 -5.886 -4.335 60 M_MVD_00001 H213 H 0 -2.380 -4.390 -4.022 61 M_MVD_00001 H221 H 0 -4.319 -7.198 -2.807 62 M_MVD_00001 H222 H 0 -4.947 -6.450 -1.604 63 M_MVD_00001 H231 H 0 -2.789 -6.376 -0.613 64 M_MVD_00001 H232 H 0 -2.287 -7.300 -1.754 65 M_MVD_00001 H241 H 0 -4.066 -8.830 -1.029 66 M_MVD_00001 H242 H 0 -4.077 -8.000 0.282 67 M_MVD_00001 H261 H 0 -0.914 -10.398 -0.613 68 M_MVD_00001 H262 H 0 -2.116 -10.302 -1.589 69 M_MVD_00001 H263 H 0 -1.111 -9.125 -1.477 70 M_MVD_00001 H271 H 0 -2.103 -8.154 1.874 71 M_MVD_00001 H272 H 0 -1.150 -7.692 0.741 72 M_MVD_00001 H273 H 0 -0.885 -9.030 1.481 73 M_MVD_00001 HO1 H 0 -11.461 1.019 -1.365 74 M_MVD_00001 H281 H 0 -8.694 4.058 -2.535 75 M_MVD_00001 H282 H 0 -9.649 5.247 -2.824 76 M_MVD_00001 H283 H 0 -9.896 4.336 -1.593 77 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MVD_00001 O3 C3 SING 1 M_MVD_00001 O3 HO3 SING 2 M_MVD_00001 O25 C25 SING 3 M_MVD_00001 O25 H25 SING 4 M_MVD_00001 C1 C2 SING 5 M_MVD_00001 C1 C10 SING 6 M_MVD_00001 C1 O1 SING 7 M_MVD_00001 C1 H1 SING 8 M_MVD_00001 C2 C3 SING 9 M_MVD_00001 C2 C28 SING 10 M_MVD_00001 C2 H2 SING 11 M_MVD_00001 C3 C4 SING 12 M_MVD_00001 C3 H3 SING 13 M_MVD_00001 C4 C5 SING 14 M_MVD_00001 C4 H41 SING 15 M_MVD_00001 C4 H42 SING 16 M_MVD_00001 C5 C6 DOUB 17 M_MVD_00001 C5 C10 SING 18 M_MVD_00001 C6 C7 SING 19 M_MVD_00001 C6 H6 SING 20 M_MVD_00001 C7 C8 DOUB 21 M_MVD_00001 C7 H7 SING 22 M_MVD_00001 C8 C9 SING 23 M_MVD_00001 C8 C14 SING 24 M_MVD_00001 C9 C11 SING 25 M_MVD_00001 C9 H91 SING 26 M_MVD_00001 C9 H92 SING 27 M_MVD_00001 C10 C19 DOUB 28 M_MVD_00001 C11 C12 SING 29 M_MVD_00001 C11 H111 SING 30 M_MVD_00001 C11 H112 SING 31 M_MVD_00001 C12 C13 SING 32 M_MVD_00001 C12 H121 SING 33 M_MVD_00001 C12 H122 SING 34 M_MVD_00001 C13 C14 SING 35 M_MVD_00001 C13 C17 SING 36 M_MVD_00001 C13 C18 SING 37 M_MVD_00001 C14 C15 SING 38 M_MVD_00001 C14 H14 SING 39 M_MVD_00001 C15 C16 SING 40 M_MVD_00001 C15 H151 SING 41 M_MVD_00001 C15 H152 SING 42 M_MVD_00001 C16 C17 SING 43 M_MVD_00001 C16 H161 SING 44 M_MVD_00001 C16 H162 SING 45 M_MVD_00001 C17 C20 SING 46 M_MVD_00001 C17 H17 SING 47 M_MVD_00001 C18 H181 SING 48 M_MVD_00001 C18 H182 SING 49 M_MVD_00001 C18 H183 SING 50 M_MVD_00001 C19 H191 SING 51 M_MVD_00001 C19 H192 SING 52 M_MVD_00001 C20 C21 SING 53 M_MVD_00001 C20 C22 SING 54 M_MVD_00001 C20 H20 SING 55 M_MVD_00001 C21 H211 SING 56 M_MVD_00001 C21 H212 SING 57 M_MVD_00001 C21 H213 SING 58 M_MVD_00001 C22 C23 SING 59 M_MVD_00001 C22 H221 SING 60 M_MVD_00001 C22 H222 SING 61 M_MVD_00001 C23 C24 SING 62 M_MVD_00001 C23 H231 SING 63 M_MVD_00001 C23 H232 SING 64 M_MVD_00001 C24 C25 SING 65 M_MVD_00001 C24 H241 SING 66 M_MVD_00001 C24 H242 SING 67 M_MVD_00001 C25 C26 SING 68 M_MVD_00001 C25 C27 SING 69 M_MVD_00001 C26 H261 SING 70 M_MVD_00001 C26 H262 SING 71 M_MVD_00001 C26 H263 SING 72 M_MVD_00001 C27 H271 SING 73 M_MVD_00001 C27 H272 SING 74 M_MVD_00001 C27 H273 SING 75 M_MVD_00001 O1 HO1 SING 76 M_MVD_00001 C28 H281 SING 77 M_MVD_00001 C28 H282 SING 78 M_MVD_00001 C28 H283 SING 79 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MVD_00001 SMILES 'CC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)C(=C)C1O)O' M_MVD_00001 SMILES_CANONICAL ;C[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O ; M_MVD_00001 InChI ;InChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h11-12,18,20,23-26,29-31H,2,7-10,13-17H2,1,3-6H3/b21-11+,22-12-/t18-,20+,23-,24+,25-,26-,28-/m1/s1 ; M_MVD_00001 InChIKey PSWKLSOBPNHZSY-GEMNOXHFSA-N # _pdbx_chem_comp_model_audit.model_id M_MVD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MXA_00001 # _pdbx_chem_comp_model.id M_MXA_00001 _pdbx_chem_comp_model.comp_id MXA # _pdbx_chem_comp_model_reference.model_id M_MXA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIBHUU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MXA_00001 experiment_temperature 295.0 M_MXA_00001 publication_doi 10.1021/ja00226a042 M_MXA_00001 r_factor 5.4 M_MXA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MXA_00001 N1 N 0 4.671 0.673 11.493 1 M_MXA_00001 C2 C 0 5.437 0.603 12.576 2 M_MXA_00001 N2 N 0 4.882 0.203 13.758 3 M_MXA_00001 N3 N 0 6.756 0.913 12.660 4 M_MXA_00001 C4 C 0 7.341 1.386 11.567 5 M_MXA_00001 N4 N 0 8.656 1.666 11.691 6 M_MXA_00001 C4A C 0 6.621 1.591 10.320 7 M_MXA_00001 C5 C 0 7.114 2.149 9.105 8 M_MXA_00001 C5M C 0 8.510 2.687 8.958 9 M_MXA_00001 C6 C 0 6.275 2.194 8.006 10 M_MXA_00001 C7 C 0 4.982 1.699 8.162 11 M_MXA_00001 N8 N 0 4.458 1.209 9.280 12 M_MXA_00001 C8A C 0 5.269 1.161 10.370 13 M_MXA_00001 C9 C 0 6.687 2.747 6.656 14 M_MXA_00001 "C1'" C 0 6.729 4.264 6.595 15 M_MXA_00001 "C2'" C 0 7.677 4.909 5.801 16 M_MXA_00001 "O2'" O 0 8.549 4.083 5.128 17 M_MXA_00001 C21 C 0 9.533 4.671 4.300 18 M_MXA_00001 "C3'" C 0 7.693 6.275 5.721 19 M_MXA_00001 "C4'" C 0 6.779 7.033 6.439 20 M_MXA_00001 "C5'" C 0 5.852 6.418 7.236 21 M_MXA_00001 "O5'" O 0 4.904 7.063 8.000 22 M_MXA_00001 C51 C 0 5.066 8.450 8.199 23 M_MXA_00001 "C6'" C 0 5.830 5.037 7.299 24 M_MXA_00001 HN21 H 0 5.396 -0.125 14.473 25 M_MXA_00001 HN22 H 0 4.043 -0.250 13.775 26 M_MXA_00001 HN41 H 0 9.011 1.426 12.465 27 M_MXA_00001 HN42 H 0 9.078 1.801 10.886 28 M_MXA_00001 H5M1 H 0 8.783 3.228 9.681 29 M_MXA_00001 H5M2 H 0 8.609 3.228 8.141 30 M_MXA_00001 H5M3 H 0 9.145 1.977 8.849 31 M_MXA_00001 H7 H 0 4.365 1.701 7.394 32 M_MXA_00001 H91 H 0 7.645 2.402 6.419 33 M_MXA_00001 H92 H 0 6.025 2.427 6.027 34 M_MXA_00001 H211 H 0 9.051 5.229 3.606 35 M_MXA_00001 H212 H 0 10.082 3.903 4.008 36 M_MXA_00001 H213 H 0 10.109 5.354 4.773 37 M_MXA_00001 "H3'" H 0 8.408 6.731 5.175 38 M_MXA_00001 "H4'" H 0 6.828 7.957 6.380 39 M_MXA_00001 H511 H 0 6.025 8.682 8.456 40 M_MXA_00001 H512 H 0 4.418 8.657 8.925 41 M_MXA_00001 H513 H 0 4.900 8.983 7.280 42 M_MXA_00001 "H6'" H 0 5.181 4.629 7.863 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MXA_00001 N1 C2 DOUB 1 M_MXA_00001 N1 C8A SING 2 M_MXA_00001 C2 N2 SING 3 M_MXA_00001 C2 N3 SING 4 M_MXA_00001 N2 HN21 SING 5 M_MXA_00001 N2 HN22 SING 6 M_MXA_00001 N3 C4 DOUB 7 M_MXA_00001 C4 N4 SING 8 M_MXA_00001 C4 C4A SING 9 M_MXA_00001 N4 HN41 SING 10 M_MXA_00001 N4 HN42 SING 11 M_MXA_00001 C4A C5 SING 12 M_MXA_00001 C4A C8A DOUB 13 M_MXA_00001 C5 C5M SING 14 M_MXA_00001 C5 C6 DOUB 15 M_MXA_00001 C5M H5M1 SING 16 M_MXA_00001 C5M H5M2 SING 17 M_MXA_00001 C5M H5M3 SING 18 M_MXA_00001 C6 C7 SING 19 M_MXA_00001 C6 C9 SING 20 M_MXA_00001 C7 N8 DOUB 21 M_MXA_00001 C7 H7 SING 22 M_MXA_00001 N8 C8A SING 23 M_MXA_00001 C9 "C1'" SING 24 M_MXA_00001 C9 H91 SING 25 M_MXA_00001 C9 H92 SING 26 M_MXA_00001 "C1'" "C2'" DOUB 27 M_MXA_00001 "C1'" "C6'" SING 28 M_MXA_00001 "C2'" "O2'" SING 29 M_MXA_00001 "C2'" "C3'" SING 30 M_MXA_00001 "O2'" C21 SING 31 M_MXA_00001 C21 H211 SING 32 M_MXA_00001 C21 H212 SING 33 M_MXA_00001 C21 H213 SING 34 M_MXA_00001 "C3'" "C4'" DOUB 35 M_MXA_00001 "C3'" "H3'" SING 36 M_MXA_00001 "C4'" "C5'" SING 37 M_MXA_00001 "C4'" "H4'" SING 38 M_MXA_00001 "C5'" "O5'" SING 39 M_MXA_00001 "C5'" "C6'" DOUB 40 M_MXA_00001 "O5'" C51 SING 41 M_MXA_00001 C51 H511 SING 42 M_MXA_00001 C51 H512 SING 43 M_MXA_00001 C51 H513 SING 44 M_MXA_00001 "C6'" "H6'" SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MXA_00001 SMILES 'Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC' M_MXA_00001 SMILES_CANONICAL 'Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC' M_MXA_00001 InChI ;InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22) ; M_MXA_00001 InChIKey VJXSSYDSOJBUAV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MXA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MXD_00001 # _pdbx_chem_comp_model.id M_MXD_00001 _pdbx_chem_comp_model.comp_id MXD # _pdbx_chem_comp_model_reference.model_id M_MXD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IZEVEO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MXD_00001 experiment_temperature 296.0 M_MXD_00001 publication_doi 10.2116/analscix.20.x29 M_MXD_00001 r_factor 9.2 M_MXD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MXD_00001 NAO N 0 6.876 7.396 9.676 1 M_MXD_00001 CAE C 0 7.117 6.263 10.331 2 M_MXD_00001 CAF C 0 6.366 5.104 10.210 3 M_MXD_00001 NAC N 1 8.177 6.270 11.178 4 M_MXD_00001 OAN O -1 8.964 7.373 11.282 5 M_MXD_00001 CAA C 0 8.413 5.177 11.987 6 M_MXD_00001 NAM N 0 9.409 5.319 12.853 7 M_MXD_00001 NAB N 0 7.702 4.076 11.913 8 M_MXD_00001 CAD C 0 6.679 4.009 11.018 9 M_MXD_00001 NAI N 0 6.030 2.828 10.928 10 M_MXD_00001 CAG C 0 5.853 2.010 12.147 11 M_MXD_00001 CAK C 0 4.831 2.683 10.045 12 M_MXD_00001 CAL C 0 3.598 3.149 10.744 13 M_MXD_00001 CAJ C 0 3.430 2.408 12.073 14 M_MXD_00001 CAH C 0 4.666 2.450 12.910 15 M_MXD_00001 HAO1 H 0 7.425 7.999 9.715 16 M_MXD_00001 HAO2 H 0 6.148 7.462 9.070 17 M_MXD_00001 HAF H 0 5.652 5.052 9.585 18 M_MXD_00001 HAM1 H 0 9.709 4.749 13.768 19 M_MXD_00001 HAM2 H 0 9.834 6.166 12.845 20 M_MXD_00001 HAG1 H 0 5.700 1.112 11.875 21 M_MXD_00001 HAG2 H 0 6.640 2.051 12.677 22 M_MXD_00001 HAK1 H 0 4.974 3.158 9.235 23 M_MXD_00001 HAK2 H 0 4.724 1.758 9.856 24 M_MXD_00001 HAL1 H 0 3.678 4.083 10.895 25 M_MXD_00001 HAL2 H 0 2.851 2.983 10.182 26 M_MXD_00001 HAJ1 H 0 3.207 1.500 11.910 27 M_MXD_00001 HAJ2 H 0 2.727 2.825 12.556 28 M_MXD_00001 HAH1 H 0 4.569 1.908 13.683 29 M_MXD_00001 HAH2 H 0 4.824 3.349 13.173 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MXD_00001 NAO CAE SING 1 M_MXD_00001 NAO HAO1 SING 2 M_MXD_00001 NAO HAO2 SING 3 M_MXD_00001 CAE CAF DOUB 4 M_MXD_00001 CAE NAC SING 5 M_MXD_00001 CAF CAD SING 6 M_MXD_00001 CAF HAF SING 7 M_MXD_00001 NAC OAN SING 8 M_MXD_00001 NAC CAA DOUB 9 M_MXD_00001 CAA NAM SING 10 M_MXD_00001 CAA NAB SING 11 M_MXD_00001 NAM HAM1 SING 12 M_MXD_00001 NAM HAM2 SING 13 M_MXD_00001 NAB CAD DOUB 14 M_MXD_00001 CAD NAI SING 15 M_MXD_00001 NAI CAG SING 16 M_MXD_00001 NAI CAK SING 17 M_MXD_00001 CAG CAH SING 18 M_MXD_00001 CAG HAG1 SING 19 M_MXD_00001 CAG HAG2 SING 20 M_MXD_00001 CAK CAL SING 21 M_MXD_00001 CAK HAK1 SING 22 M_MXD_00001 CAK HAK2 SING 23 M_MXD_00001 CAL CAJ SING 24 M_MXD_00001 CAL HAL1 SING 25 M_MXD_00001 CAL HAL2 SING 26 M_MXD_00001 CAJ CAH SING 27 M_MXD_00001 CAJ HAJ1 SING 28 M_MXD_00001 CAJ HAJ2 SING 29 M_MXD_00001 CAH HAH1 SING 30 M_MXD_00001 CAH HAH2 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MXD_00001 SMILES 'c1c([n+](c(nc1N2CCCCC2)N)[O-])N' M_MXD_00001 SMILES_CANONICAL 'c1c([n+](c(nc1N2CCCCC2)N)[O-])N' M_MXD_00001 InChI ;InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12) ; M_MXD_00001 InChIKey ZFMITUMMTDLWHR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MXD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MXE_00001 # _pdbx_chem_comp_model.id M_MXE_00001 _pdbx_chem_comp_model.comp_id MXE # _pdbx_chem_comp_model_reference.model_id M_MXE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ARAXUM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MXE_00001 experiment_temperature 150.0 M_MXE_00001 publication_doi 10.1002/ejoc.200300002 M_MXE_00001 r_factor 3.5 M_MXE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MXE_00001 O1 O 0 6.185 2.201 10.696 1 M_MXE_00001 C1 C 0 5.891 0.864 10.380 2 M_MXE_00001 C2 C 0 4.387 0.695 10.314 3 M_MXE_00001 O2 O 0 3.876 1.344 9.184 4 M_MXE_00001 C3 C 0 2.460 1.385 9.219 5 M_MXE_00001 HO1 H 0 7.018 2.300 10.749 6 M_MXE_00001 H11 H 0 6.267 0.265 11.072 7 M_MXE_00001 H12 H 0 6.296 0.627 9.509 8 M_MXE_00001 H21 H 0 3.974 1.073 11.130 9 M_MXE_00001 H22 H 0 4.163 -0.269 10.273 10 M_MXE_00001 H31 H 0 2.108 0.473 9.269 11 M_MXE_00001 H32 H 0 2.126 1.819 8.407 12 M_MXE_00001 H33 H 0 2.168 1.892 10.005 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MXE_00001 O1 C1 SING 1 M_MXE_00001 O1 HO1 SING 2 M_MXE_00001 C1 C2 SING 3 M_MXE_00001 C1 H11 SING 4 M_MXE_00001 C1 H12 SING 5 M_MXE_00001 C2 O2 SING 6 M_MXE_00001 C2 H21 SING 7 M_MXE_00001 C2 H22 SING 8 M_MXE_00001 O2 C3 SING 9 M_MXE_00001 C3 H31 SING 10 M_MXE_00001 C3 H32 SING 11 M_MXE_00001 C3 H33 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MXE_00001 SMILES COCCO M_MXE_00001 SMILES_CANONICAL COCCO M_MXE_00001 InChI InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 M_MXE_00001 InChIKey XNWFRZJHXBZDAG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MXE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MXN_00001 # _pdbx_chem_comp_model.id M_MXN_00001 _pdbx_chem_comp_model.comp_id MXN # _pdbx_chem_comp_model_reference.model_id M_MXN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RUMFOV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MXN_00001 experiment_temperature 296.0 M_MXN_00001 publication_doi 10.1016/j.tetlet.2009.05.080 M_MXN_00001 r_factor 5.88 M_MXN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MXN_00001 C1 C 0 -2.566 -3.295 8.982 1 M_MXN_00001 C2 C 0 -3.492 -3.809 8.111 2 M_MXN_00001 C3 C 0 -4.768 -4.106 8.555 3 M_MXN_00001 C4 C 0 -5.110 -3.882 9.866 4 M_MXN_00001 C5 C 0 -4.190 -3.365 10.726 5 M_MXN_00001 C6 C 0 -2.921 -3.065 10.294 6 M_MXN_00001 C7 C 0 -1.154 -3.025 8.497 7 M_MXN_00001 C8 C 0 -0.636 -4.269 7.872 8 M_MXN_00001 N9 N 0 -0.253 -5.239 7.417 9 M_MXN_00001 O10 O 0 -0.326 -2.618 9.542 10 M_MXN_00001 H2 H 0 -3.262 -3.958 7.222 11 M_MXN_00001 H3 H 0 -5.396 -4.458 7.965 12 M_MXN_00001 H4 H 0 -5.967 -4.084 10.166 13 M_MXN_00001 H5 H 0 -4.423 -3.213 11.614 14 M_MXN_00001 H6 H 0 -2.300 -2.707 10.886 15 M_MXN_00001 H7 H 0 -1.182 -2.317 7.820 16 M_MXN_00001 HO10 H 0 0.314 -1.988 9.211 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MXN_00001 C7 C1 SING 1 M_MXN_00001 C1 C2 DOUB 2 M_MXN_00001 C1 C6 SING 3 M_MXN_00001 C2 C3 SING 4 M_MXN_00001 C2 H2 SING 5 M_MXN_00001 C3 C4 DOUB 6 M_MXN_00001 C3 H3 SING 7 M_MXN_00001 C5 C4 SING 8 M_MXN_00001 C4 H4 SING 9 M_MXN_00001 C6 C5 DOUB 10 M_MXN_00001 C5 H5 SING 11 M_MXN_00001 C6 H6 SING 12 M_MXN_00001 O10 C7 SING 13 M_MXN_00001 C7 C8 SING 14 M_MXN_00001 C7 H7 SING 15 M_MXN_00001 C8 N9 TRIP 16 M_MXN_00001 O10 HO10 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MXN_00001 SMILES 'c1ccc(cc1)C(C#N)O' M_MXN_00001 SMILES_CANONICAL 'c1ccc(cc1)[C@H](C#N)O' M_MXN_00001 InChI 'InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1' M_MXN_00001 InChIKey NNICRUQPODTGRU-QMMMGPOBSA-N # _pdbx_chem_comp_model_audit.model_id M_MXN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MYC_00001 # _pdbx_chem_comp_model.id M_MYC_00001 _pdbx_chem_comp_model.comp_id MYC # _pdbx_chem_comp_model_reference.model_id M_MYC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FIXROV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MYC_00001 experiment_temperature 296.0 M_MYC_00001 publication_doi 10.1016/j.molstruc.2013.10.071 M_MYC_00001 r_factor 3.47 M_MYC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MYC_00001 C1 C 0 3.485 4.184 -0.367 1 M_MYC_00001 C2 C 0 4.854 4.198 -0.444 2 M_MYC_00001 C3 C 0 5.636 4.764 0.588 3 M_MYC_00001 C4 C 0 4.967 5.315 1.680 4 M_MYC_00001 C5 C 0 3.592 5.302 1.790 5 M_MYC_00001 C6 C 0 2.864 4.725 0.761 6 M_MYC_00001 C9 C 0 7.062 4.755 0.568 7 M_MYC_00001 C10 C 0 7.730 5.373 1.689 8 M_MYC_00001 C11 C 0 7.031 5.924 2.715 9 M_MYC_00001 C14 C 0 7.516 6.595 3.932 10 M_MYC_00001 C15 C 0 8.872 6.804 4.164 11 M_MYC_00001 C16 C 0 9.280 7.470 5.305 12 M_MYC_00001 C17 C 0 8.358 7.955 6.217 13 M_MYC_00001 C18 C 0 7.005 7.733 5.993 14 M_MYC_00001 C19 C 0 6.588 7.057 4.865 15 M_MYC_00001 O12 O 0 5.661 5.886 2.701 16 M_MYC_00001 O13 O 0 7.744 4.229 -0.349 17 M_MYC_00001 O23 O 0 6.064 8.193 6.858 18 M_MYC_00001 O24 O 0 8.717 8.665 7.332 19 M_MYC_00001 O25 O 0 10.609 7.707 5.594 20 M_MYC_00001 O27 O 0 9.089 5.339 1.664 21 M_MYC_00001 O29 O 0 1.511 4.659 0.800 22 M_MYC_00001 O30 O 0 5.481 3.654 -1.509 23 M_MYC_00001 H1 H 0 2.978 3.820 -1.056 24 M_MYC_00001 H5 H 0 3.167 5.668 2.531 25 M_MYC_00001 H15 H 0 9.502 6.495 3.552 26 M_MYC_00001 H19 H 0 5.679 6.908 4.725 27 M_MYC_00001 HO3 H 0 6.432 8.575 7.484 28 M_MYC_00001 HO4 H 0 9.426 9.054 7.192 29 M_MYC_00001 HO5 H 0 11.046 7.694 4.900 30 M_MYC_00001 HO7 H 0 9.341 5.008 0.957 31 M_MYC_00001 HO9 H 0 1.254 4.775 1.570 32 M_MYC_00001 HO0 H 0 6.292 3.733 -1.419 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MYC_00001 C1 C2 DOUB 1 M_MYC_00001 C1 C6 SING 2 M_MYC_00001 C1 H1 SING 3 M_MYC_00001 C2 C3 SING 4 M_MYC_00001 C2 O30 SING 5 M_MYC_00001 C3 C4 DOUB 6 M_MYC_00001 C3 C9 SING 7 M_MYC_00001 C4 C5 SING 8 M_MYC_00001 C4 O12 SING 9 M_MYC_00001 C5 C6 DOUB 10 M_MYC_00001 C5 H5 SING 11 M_MYC_00001 C6 O29 SING 12 M_MYC_00001 C9 C10 SING 13 M_MYC_00001 C9 O13 DOUB 14 M_MYC_00001 C10 C11 DOUB 15 M_MYC_00001 C10 O27 SING 16 M_MYC_00001 C11 C14 SING 17 M_MYC_00001 C11 O12 SING 18 M_MYC_00001 C14 C15 DOUB 19 M_MYC_00001 C14 C19 SING 20 M_MYC_00001 C15 C16 SING 21 M_MYC_00001 C15 H15 SING 22 M_MYC_00001 C16 C17 DOUB 23 M_MYC_00001 C16 O25 SING 24 M_MYC_00001 C17 C18 SING 25 M_MYC_00001 C17 O24 SING 26 M_MYC_00001 C18 C19 DOUB 27 M_MYC_00001 C18 O23 SING 28 M_MYC_00001 C19 H19 SING 29 M_MYC_00001 O23 HO3 SING 30 M_MYC_00001 O24 HO4 SING 31 M_MYC_00001 O25 HO5 SING 32 M_MYC_00001 O27 HO7 SING 33 M_MYC_00001 O29 HO9 SING 34 M_MYC_00001 O30 HO0 SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MYC_00001 SMILES 'c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O' M_MYC_00001 SMILES_CANONICAL 'c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O' M_MYC_00001 InChI ;InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H ; M_MYC_00001 InChIKey IKMDFBPHZNJCSN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MYC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MYI_00001 # _pdbx_chem_comp_model.id M_MYI_00001 _pdbx_chem_comp_model.comp_id MYI # _pdbx_chem_comp_model_reference.model_id M_MYI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MXINAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MYI_00001 experiment_temperature 295.0 M_MYI_00001 publication_doi None M_MYI_00001 r_factor 7.8 M_MYI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MYI_00001 CAA C 0 8.908 -4.005 3.111 1 M_MYI_00001 OAB O 0 15.883 -2.127 0.068 2 M_MYI_00001 OAC O 0 16.131 -4.104 1.025 3 M_MYI_00001 CAD C 0 10.430 -1.052 4.593 4 M_MYI_00001 CAE C 0 11.544 -0.285 4.585 5 M_MYI_00001 CAF C 0 14.512 -0.872 2.592 6 M_MYI_00001 CAG C 0 11.349 -2.601 2.968 7 M_MYI_00001 CAH C 0 14.023 -3.079 1.270 8 M_MYI_00001 NAI N 0 13.839 -0.095 3.501 9 M_MYI_00001 OAJ O 0 9.122 -2.874 3.942 10 M_MYI_00001 CAK C 0 15.456 -3.057 0.730 11 M_MYI_00001 CAL C 0 10.314 -2.234 3.818 12 M_MYI_00001 CAM C 0 13.762 -1.929 2.229 13 M_MYI_00001 CAN C 0 12.592 -0.648 3.714 14 M_MYI_00001 CAO C 0 12.504 -1.816 2.936 15 M_MYI_00001 HAA H 0 8.897 -3.807 2.187 16 M_MYI_00001 HAAA H 0 7.958 -4.114 3.224 17 M_MYI_00001 HAAB H 0 9.464 -5.037 3.327 18 M_MYI_00001 HOAC H 0 17.018 -4.108 0.697 19 M_MYI_00001 HAD H 0 9.555 -0.701 5.043 20 M_MYI_00001 HAE H 0 11.612 0.603 5.137 21 M_MYI_00001 HAF H 0 15.568 -0.633 2.319 22 M_MYI_00001 HAG H 0 11.281 -3.518 2.451 23 M_MYI_00001 HAH H 0 13.291 -3.038 0.424 24 M_MYI_00001 HAHA H 0 13.904 -4.034 1.772 25 M_MYI_00001 HNAI H 0 14.190 0.713 3.921 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MYI_00001 CAA OAJ SING 1 M_MYI_00001 OAB CAK DOUB 2 M_MYI_00001 OAC CAK SING 3 M_MYI_00001 CAD CAE DOUB 4 M_MYI_00001 CAD CAL SING 5 M_MYI_00001 CAE CAN SING 6 M_MYI_00001 CAF NAI SING 7 M_MYI_00001 CAF CAM DOUB 8 M_MYI_00001 CAG CAL DOUB 9 M_MYI_00001 CAG CAO SING 10 M_MYI_00001 CAH CAK SING 11 M_MYI_00001 CAH CAM SING 12 M_MYI_00001 NAI CAN SING 13 M_MYI_00001 OAJ CAL SING 14 M_MYI_00001 CAM CAO SING 15 M_MYI_00001 CAN CAO DOUB 16 M_MYI_00001 CAA HAA SING 17 M_MYI_00001 CAA HAAA SING 18 M_MYI_00001 CAA HAAB SING 19 M_MYI_00001 OAC HOAC SING 20 M_MYI_00001 CAD HAD SING 21 M_MYI_00001 CAE HAE SING 22 M_MYI_00001 CAF HAF SING 23 M_MYI_00001 CAG HAG SING 24 M_MYI_00001 CAH HAH SING 25 M_MYI_00001 CAH HAHA SING 26 M_MYI_00001 NAI HNAI SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MYI_00001 SMILES 'COc1ccc2c(c1)c(c[nH]2)CC(=O)O' M_MYI_00001 SMILES_CANONICAL 'COc1ccc2c(c1)c(c[nH]2)CC(=O)O' M_MYI_00001 InChI ;InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) ; M_MYI_00001 InChIKey COCNDHOPIHDTHK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MYI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MYR_00001 # _pdbx_chem_comp_model.id M_MYR_00001 _pdbx_chem_comp_model.comp_id MYR # _pdbx_chem_comp_model_reference.model_id M_MYR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZOEG02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MYR_00001 experiment_temperature 270.0 M_MYR_00001 publication_doi 10.1039/b307208h M_MYR_00001 r_factor 5.64 M_MYR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MYR_00001 C1 C 0 1.466 0.428 -3.184 1 M_MYR_00001 O1 O 0 1.787 -0.563 -3.869 2 M_MYR_00001 O2 O 0 0.461 1.181 -3.477 3 M_MYR_00001 C2 C 0 2.218 0.820 -1.958 4 M_MYR_00001 C3 C 0 3.443 -0.004 -1.625 5 M_MYR_00001 C4 C 0 4.104 0.457 -0.337 6 M_MYR_00001 C5 C 0 5.398 -0.232 0.022 7 M_MYR_00001 C6 C 0 6.019 0.295 1.309 8 M_MYR_00001 C7 C 0 7.353 -0.317 1.679 9 M_MYR_00001 C8 C 0 7.956 0.255 2.951 10 M_MYR_00001 C9 C 0 9.301 -0.322 3.335 11 M_MYR_00001 C10 C 0 9.904 0.267 4.599 12 M_MYR_00001 C11 C 0 11.251 -0.299 4.977 13 M_MYR_00001 C12 C 0 11.853 0.274 6.239 14 M_MYR_00001 C13 C 0 13.209 -0.287 6.596 15 M_MYR_00001 C14 C 0 13.789 0.268 7.880 16 M_MYR_00001 HO2 H 0 -0.032 0.963 -4.154 17 M_MYR_00001 H21 H 0 1.611 0.777 -1.203 18 M_MYR_00001 H22 H 0 2.495 1.745 -2.055 19 M_MYR_00001 H31 H 0 3.187 -0.936 -1.536 20 M_MYR_00001 H32 H 0 4.080 0.063 -2.352 21 M_MYR_00001 H41 H 0 4.276 1.409 -0.406 22 M_MYR_00001 H42 H 0 3.476 0.326 0.391 23 M_MYR_00001 H51 H 0 5.233 -1.183 0.118 24 M_MYR_00001 H52 H 0 6.032 -0.114 -0.705 25 M_MYR_00001 H61 H 0 6.135 1.255 1.224 26 M_MYR_00001 H62 H 0 5.397 0.140 2.036 27 M_MYR_00001 H71 H 0 7.240 -1.274 1.791 28 M_MYR_00001 H72 H 0 7.974 -0.179 0.948 29 M_MYR_00001 H81 H 0 8.051 1.214 2.842 30 M_MYR_00001 H82 H 0 7.336 0.104 3.681 31 M_MYR_00001 H91 H 0 9.203 -1.280 3.456 32 M_MYR_00001 H92 H 0 9.919 -0.180 2.602 33 M_MYR_00001 H101 H 0 9.995 1.225 4.482 34 M_MYR_00001 H102 H 0 9.288 0.118 5.333 35 M_MYR_00001 H111 H 0 11.163 -1.259 5.086 36 M_MYR_00001 H112 H 0 11.869 -0.144 4.244 37 M_MYR_00001 H121 H 0 11.933 1.235 6.136 38 M_MYR_00001 H122 H 0 11.243 0.107 6.976 39 M_MYR_00001 H131 H 0 13.135 -1.251 6.679 40 M_MYR_00001 H132 H 0 13.825 -0.101 5.870 41 M_MYR_00001 H141 H 0 14.645 -0.137 8.046 42 M_MYR_00001 H142 H 0 13.197 0.073 8.609 43 M_MYR_00001 H143 H 0 13.894 1.218 7.799 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MYR_00001 C1 O1 DOUB 1 M_MYR_00001 C1 O2 SING 2 M_MYR_00001 C1 C2 SING 3 M_MYR_00001 O2 HO2 SING 4 M_MYR_00001 C2 C3 SING 5 M_MYR_00001 C2 H21 SING 6 M_MYR_00001 C2 H22 SING 7 M_MYR_00001 C3 C4 SING 8 M_MYR_00001 C3 H31 SING 9 M_MYR_00001 C3 H32 SING 10 M_MYR_00001 C4 C5 SING 11 M_MYR_00001 C4 H41 SING 12 M_MYR_00001 C4 H42 SING 13 M_MYR_00001 C5 C6 SING 14 M_MYR_00001 C5 H51 SING 15 M_MYR_00001 C5 H52 SING 16 M_MYR_00001 C6 C7 SING 17 M_MYR_00001 C6 H61 SING 18 M_MYR_00001 C6 H62 SING 19 M_MYR_00001 C7 C8 SING 20 M_MYR_00001 C7 H71 SING 21 M_MYR_00001 C7 H72 SING 22 M_MYR_00001 C8 C9 SING 23 M_MYR_00001 C8 H81 SING 24 M_MYR_00001 C8 H82 SING 25 M_MYR_00001 C9 C10 SING 26 M_MYR_00001 C9 H91 SING 27 M_MYR_00001 C9 H92 SING 28 M_MYR_00001 C10 C11 SING 29 M_MYR_00001 C10 H101 SING 30 M_MYR_00001 C10 H102 SING 31 M_MYR_00001 C11 C12 SING 32 M_MYR_00001 C11 H111 SING 33 M_MYR_00001 C11 H112 SING 34 M_MYR_00001 C12 C13 SING 35 M_MYR_00001 C12 H121 SING 36 M_MYR_00001 C12 H122 SING 37 M_MYR_00001 C13 C14 SING 38 M_MYR_00001 C13 H131 SING 39 M_MYR_00001 C13 H132 SING 40 M_MYR_00001 C14 H141 SING 41 M_MYR_00001 C14 H142 SING 42 M_MYR_00001 C14 H143 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MYR_00001 SMILES 'CCCCCCCCCCCCCC(=O)O' M_MYR_00001 SMILES_CANONICAL 'CCCCCCCCCCCCCC(=O)O' M_MYR_00001 InChI 'InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)' M_MYR_00001 InChIKey TUNFSRHWOTWDNC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MYR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_MYT_00001 # _pdbx_chem_comp_model.id M_MYT_00001 _pdbx_chem_comp_model.comp_id MYT # _pdbx_chem_comp_model_reference.model_id M_MYT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIHYEW10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MYT_00001 experiment_temperature 295.0 M_MYT_00001 publication_doi 10.1021/jm00363a008 M_MYT_00001 r_factor 3.6 M_MYT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MYT_00001 N1 N 0 5.555 3.343 8.480 1 M_MYT_00001 C2 C 0 4.603 2.801 9.252 2 M_MYT_00001 C3 C 0 4.185 1.477 9.167 3 M_MYT_00001 C4 C 0 4.808 0.680 8.212 4 M_MYT_00001 C5 C 0 5.777 1.226 7.410 5 M_MYT_00001 C6 C 0 6.115 2.547 7.571 6 M_MYT_00001 C7 C 0 3.124 0.849 10.025 7 M_MYT_00001 O8 O 0 2.926 -0.342 9.922 8 M_MYT_00001 C9 C 0 1.310 0.774 11.759 9 M_MYT_00001 C10 C 0 2.261 1.694 10.973 10 M_MYT_00001 C11 C 0 1.415 2.634 10.092 11 M_MYT_00001 C12 C 0 3.139 2.421 11.988 12 M_MYT_00001 C13 C 0 2.928 3.748 12.325 13 M_MYT_00001 N14 N 0 3.634 4.433 13.228 14 M_MYT_00001 C15 C 0 4.610 3.773 13.841 15 M_MYT_00001 C16 C 0 4.899 2.451 13.605 16 M_MYT_00001 C17 C 0 4.152 1.761 12.668 17 M_MYT_00001 H2 H 0 4.204 3.397 9.913 18 M_MYT_00001 H4 H 0 4.569 -0.288 8.161 19 M_MYT_00001 H5 H 0 6.166 0.715 6.757 20 M_MYT_00001 H6 H 0 6.810 2.965 6.972 21 M_MYT_00001 H91 H 0 1.811 0.132 12.374 22 M_MYT_00001 H92 H 0 0.709 0.276 11.102 23 M_MYT_00001 H93 H 0 0.695 1.341 12.308 24 M_MYT_00001 H111 H 0 1.927 3.378 9.648 25 M_MYT_00001 H112 H 0 0.679 3.040 10.639 26 M_MYT_00001 H113 H 0 0.976 2.137 9.384 27 M_MYT_00001 H13 H 0 2.223 4.262 11.878 28 M_MYT_00001 H15 H 0 5.139 4.294 14.522 29 M_MYT_00001 H16 H 0 5.593 2.031 14.059 30 M_MYT_00001 H17 H 0 4.316 0.840 12.506 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MYT_00001 N1 C2 DOUB 1 M_MYT_00001 N1 C6 SING 2 M_MYT_00001 C2 C3 SING 3 M_MYT_00001 C2 H2 SING 4 M_MYT_00001 C3 C4 DOUB 5 M_MYT_00001 C3 C7 SING 6 M_MYT_00001 C4 C5 SING 7 M_MYT_00001 C4 H4 SING 8 M_MYT_00001 C5 C6 DOUB 9 M_MYT_00001 C5 H5 SING 10 M_MYT_00001 C6 H6 SING 11 M_MYT_00001 C7 O8 DOUB 12 M_MYT_00001 C7 C10 SING 13 M_MYT_00001 C9 C10 SING 14 M_MYT_00001 C9 H91 SING 15 M_MYT_00001 C9 H92 SING 16 M_MYT_00001 C9 H93 SING 17 M_MYT_00001 C10 C11 SING 18 M_MYT_00001 C10 C12 SING 19 M_MYT_00001 C11 H111 SING 20 M_MYT_00001 C11 H112 SING 21 M_MYT_00001 C11 H113 SING 22 M_MYT_00001 C12 C13 SING 23 M_MYT_00001 C12 C17 DOUB 24 M_MYT_00001 C13 N14 DOUB 25 M_MYT_00001 C13 H13 SING 26 M_MYT_00001 N14 C15 SING 27 M_MYT_00001 C15 C16 DOUB 28 M_MYT_00001 C15 H15 SING 29 M_MYT_00001 C16 C17 SING 30 M_MYT_00001 C16 H16 SING 31 M_MYT_00001 C17 H17 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MYT_00001 SMILES 'CC(C)(c1cccnc1)C(=O)c2cccnc2' M_MYT_00001 SMILES_CANONICAL 'CC(C)(c1cccnc1)C(=O)c2cccnc2' M_MYT_00001 InChI ;InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 ; M_MYT_00001 InChIKey FJLBFSROUSIWMA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MYT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_N2B_00001 # _pdbx_chem_comp_model.id M_N2B_00001 _pdbx_chem_comp_model.comp_id N2B # _pdbx_chem_comp_model_reference.model_id M_N2B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEYFIH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_N2B_00001 experiment_temperature 160.0 M_N2B_00001 publication_doi 10.1107/S0108270113003041 M_N2B_00001 r_factor 3.82 M_N2B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_N2B_00001 C1 C 0 1.365 2.156 0.464 1 M_N2B_00001 C2 C 0 0.351 2.639 1.285 2 M_N2B_00001 C3 C 0 0.391 2.443 2.661 3 M_N2B_00001 C4 C 0 1.447 1.755 3.236 4 M_N2B_00001 C5 C 0 2.466 1.279 2.437 5 M_N2B_00001 C6 C 0 2.428 1.482 1.060 6 M_N2B_00001 "C1'" C 0 1.291 2.318 -1.038 7 M_N2B_00001 "C2'" C 0 0.232 1.424 -1.671 8 M_N2B_00001 H2 H 0 -0.407 3.129 0.897 9 M_N2B_00001 H3 H 0 -0.337 2.801 3.226 10 M_N2B_00001 H4 H 0 1.458 1.615 4.219 11 M_N2B_00001 H5 H 0 3.243 0.787 2.819 12 M_N2B_00001 H6 H 0 3.164 1.138 0.479 13 M_N2B_00001 "H1'1" H 0 2.175 2.082 -1.441 14 M_N2B_00001 "H1'2" H 0 1.106 3.266 -1.277 15 M_N2B_00001 "H2'1" H 0 -0.708 1.704 -1.322 16 M_N2B_00001 "H2'2" H 0 0.242 1.555 -2.682 17 M_N2B_00001 "H2'3" H 0 0.398 0.452 -1.451 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_N2B_00001 C1 C2 DOUB 1 M_N2B_00001 C1 C6 SING 2 M_N2B_00001 C1 "C1'" SING 3 M_N2B_00001 C2 C3 SING 4 M_N2B_00001 C2 H2 SING 5 M_N2B_00001 C3 C4 DOUB 6 M_N2B_00001 C3 H3 SING 7 M_N2B_00001 C4 C5 SING 8 M_N2B_00001 C4 H4 SING 9 M_N2B_00001 C5 C6 DOUB 10 M_N2B_00001 C5 H5 SING 11 M_N2B_00001 C6 H6 SING 12 M_N2B_00001 "C1'" "C2'" SING 13 M_N2B_00001 "C1'" "H1'1" SING 14 M_N2B_00001 "C1'" "H1'2" SING 15 M_N2B_00001 "C2'" "H2'1" SING 16 M_N2B_00001 "C2'" "H2'2" SING 17 M_N2B_00001 "C2'" "H2'3" SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_N2B_00001 SMILES CCc1ccccc1 M_N2B_00001 SMILES_CANONICAL CCc1ccccc1 M_N2B_00001 InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 M_N2B_00001 InChIKey YNQLUTRBYVCPMQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_N2B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_N2P_00001 # _pdbx_chem_comp_model.id M_N2P_00001 _pdbx_chem_comp_model.comp_id N2P # _pdbx_chem_comp_model_reference.model_id M_N2P_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QATWEN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_N2P_00001 experiment_temperature 130.0 M_N2P_00001 publication_doi '10.1002/(SICI)1521-3773(20000303)39:5<918::AID-ANIE918>3.0.CO;2-E' M_N2P_00001 r_factor 3.94 M_N2P_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_N2P_00001 C1 C 0 6.316 1.315 0.834 1 M_N2P_00001 C2 C 0 7.574 1.851 1.515 2 M_N2P_00001 C3 C 0 8.854 1.291 0.897 3 M_N2P_00001 C4 C 0 10.135 1.851 1.515 4 M_N2P_00001 NE2 N 0 5.037 1.846 1.320 5 M_N2P_00001 C5 C 0 11.393 1.315 0.834 6 M_N2P_00001 N1 N 0 12.672 1.846 1.320 7 M_N2P_00001 H1C1 H 0 6.368 1.503 -0.101 8 M_N2P_00001 H1C2 H 0 6.301 0.351 0.868 9 M_N2P_00001 H2C1 H 0 7.544 1.649 2.509 10 M_N2P_00001 H2C2 H 0 7.567 2.836 1.436 11 M_N2P_00001 H3C1 H 0 8.854 1.501 -0.069 12 M_N2P_00001 H3C2 H 0 8.854 0.310 0.929 13 M_N2P_00001 H4C1 H 0 10.165 1.649 2.509 14 M_N2P_00001 H4C2 H 0 10.142 2.836 1.436 15 M_N2P_00001 HE21 H 0 5.010 2.722 1.208 16 M_N2P_00001 HE22 H 0 4.897 1.673 2.164 17 M_N2P_00001 H5C1 H 0 11.341 1.503 -0.101 18 M_N2P_00001 H5C2 H 0 11.408 0.351 0.868 19 M_N2P_00001 H1N1 H 0 12.699 2.722 1.208 20 M_N2P_00001 H1N2 H 0 12.812 1.673 2.164 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_N2P_00001 C1 C2 SING 1 M_N2P_00001 C1 NE2 SING 2 M_N2P_00001 C1 H1C1 SING 3 M_N2P_00001 C1 H1C2 SING 4 M_N2P_00001 C2 C3 SING 5 M_N2P_00001 C2 H2C1 SING 6 M_N2P_00001 C2 H2C2 SING 7 M_N2P_00001 C3 C4 SING 8 M_N2P_00001 C3 H3C1 SING 9 M_N2P_00001 C3 H3C2 SING 10 M_N2P_00001 C4 C5 SING 11 M_N2P_00001 C4 H4C1 SING 12 M_N2P_00001 C4 H4C2 SING 13 M_N2P_00001 NE2 HE21 SING 14 M_N2P_00001 NE2 HE22 SING 15 M_N2P_00001 C5 N1 SING 16 M_N2P_00001 C5 H5C1 SING 17 M_N2P_00001 C5 H5C2 SING 18 M_N2P_00001 N1 H1N1 SING 19 M_N2P_00001 N1 H1N2 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_N2P_00001 SMILES 'C(CCN)CCN' M_N2P_00001 SMILES_CANONICAL 'C(CCN)CCN' M_N2P_00001 InChI InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 M_N2P_00001 InChIKey VHRGRCVQAFMJIZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_N2P_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_N32_00001 # _pdbx_chem_comp_model.id M_N32_00001 _pdbx_chem_comp_model.comp_id N32 # _pdbx_chem_comp_model_reference.model_id M_N32_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OHUPAJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_N32_00001 experiment_temperature 296.0 M_N32_00001 publication_doi 10.1021/ja906801g M_N32_00001 r_factor 6.96 M_N32_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_N32_00001 C1 C 0 13.169 -0.305 0.207 1 M_N32_00001 O19 O 0 8.086 0.733 3.363 2 M_N32_00001 O20 O 0 10.015 5.285 3.016 3 M_N32_00001 N28 N 0 8.146 4.060 3.422 4 M_N32_00001 C11 C 0 9.406 4.184 3.069 5 M_N32_00001 C2 C 0 10.137 2.905 2.695 6 M_N32_00001 C3 C 0 9.519 2.174 1.507 7 M_N32_00001 C4 C 0 9.683 0.643 1.566 8 M_N32_00001 C5 C 0 8.976 0.077 2.797 9 M_N32_00001 C6 C 0 9.385 -1.222 3.278 10 M_N32_00001 C7 C 0 10.471 -1.829 2.843 11 M_N32_00001 C8 C 0 11.455 -1.272 1.868 12 M_N32_00001 C9 C 0 11.167 0.239 1.637 13 M_N32_00001 C10 C 0 12.057 0.730 0.479 14 M_N32_00001 C14 C 0 12.866 -1.342 2.419 15 M_N32_00001 C15 C 0 13.834 -0.650 1.495 16 M_N32_00001 C17 C 0 15.143 -0.262 1.826 17 M_N32_00001 C18 C 0 8.934 0.052 0.325 18 M_N32_00001 C28 C 0 11.507 -2.037 0.552 19 M_N32_00001 C29 C 0 12.581 -1.555 -0.398 20 M_N32_00001 O30 O 0 8.588 6.757 4.600 21 M_N32_00001 O31 O 0 5.697 3.416 2.821 22 M_N32_00001 O32 O 0 2.451 6.039 3.229 23 M_N32_00001 O33 O 0 3.146 3.949 2.813 24 M_N32_00001 C21 C 0 3.389 5.098 3.174 25 M_N32_00001 C22 C 0 4.730 5.541 3.530 26 M_N32_00001 C23 C 0 5.831 4.682 3.341 27 M_N32_00001 C24 C 0 7.133 5.068 3.648 28 M_N32_00001 C25 C 0 7.370 6.324 4.196 29 M_N32_00001 C26 C 0 6.287 7.186 4.417 30 M_N32_00001 C27 C 0 4.999 6.794 4.092 31 M_N32_00001 H1 H 0 13.828 0.078 -0.410 32 M_N32_00001 H2 H 0 7.880 3.251 3.536 33 M_N32_00001 H3 H 0 11.059 3.122 2.486 34 M_N32_00001 H4 H 0 10.140 2.310 3.461 35 M_N32_00001 H5 H 0 9.931 2.500 0.692 36 M_N32_00001 H6 H 0 8.574 2.386 1.466 37 M_N32_00001 H7 H 0 8.863 -1.646 3.920 38 M_N32_00001 H8 H 0 10.639 -2.682 3.172 39 M_N32_00001 H9 H 0 11.517 0.689 2.435 40 M_N32_00001 H10 H 0 11.518 0.849 -0.319 41 M_N32_00001 H11 H 0 12.453 1.585 0.709 42 M_N32_00001 H12 H 0 13.127 -2.270 2.526 43 M_N32_00001 H13 H 0 12.895 -0.920 3.292 44 M_N32_00001 H14 H 0 15.506 -0.507 2.648 45 M_N32_00001 H15 H 0 15.646 0.239 1.225 46 M_N32_00001 H16 H 0 7.987 0.161 0.441 47 M_N32_00001 H17 H 0 9.215 0.516 -0.467 48 M_N32_00001 H18 H 0 9.142 -0.882 0.242 49 M_N32_00001 H19 H 0 11.660 -2.976 0.745 50 M_N32_00001 H20 H 0 10.646 -1.963 0.114 51 M_N32_00001 H21 H 0 13.266 -2.232 -0.506 52 M_N32_00001 H22 H 0 12.198 -1.360 -1.269 53 M_N32_00001 H23 H 0 9.161 6.482 4.082 54 M_N32_00001 H24 H 0 4.902 3.214 2.793 55 M_N32_00001 H25 H 0 1.725 5.713 3.032 56 M_N32_00001 H26 H 0 6.435 8.027 4.785 57 M_N32_00001 H27 H 0 4.294 7.380 4.249 58 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_N32_00001 C17 C15 DOUB 1 M_N32_00001 C15 C1 SING 2 M_N32_00001 C15 C14 SING 3 M_N32_00001 C1 C29 SING 4 M_N32_00001 C1 C10 SING 5 M_N32_00001 C29 C28 SING 6 M_N32_00001 C14 C8 SING 7 M_N32_00001 C10 C9 SING 8 M_N32_00001 O30 C25 SING 9 M_N32_00001 C28 C8 SING 10 M_N32_00001 C8 C9 SING 11 M_N32_00001 C8 C7 SING 12 M_N32_00001 C25 C26 DOUB 13 M_N32_00001 C25 C24 SING 14 M_N32_00001 C9 C4 SING 15 M_N32_00001 C26 C27 SING 16 M_N32_00001 N28 C24 SING 17 M_N32_00001 N28 C11 SING 18 M_N32_00001 C24 C23 DOUB 19 M_N32_00001 C27 C22 DOUB 20 M_N32_00001 C7 C6 DOUB 21 M_N32_00001 C2 C11 SING 22 M_N32_00001 C2 C3 SING 23 M_N32_00001 C4 C3 SING 24 M_N32_00001 C4 C18 SING 25 M_N32_00001 C4 C5 SING 26 M_N32_00001 C11 O20 DOUB 27 M_N32_00001 C23 C22 SING 28 M_N32_00001 C23 O31 SING 29 M_N32_00001 C22 C21 SING 30 M_N32_00001 C6 C5 SING 31 M_N32_00001 C5 O19 DOUB 32 M_N32_00001 C21 O33 DOUB 33 M_N32_00001 C21 O32 SING 34 M_N32_00001 C1 H1 SING 35 M_N32_00001 N28 H2 SING 36 M_N32_00001 C2 H3 SING 37 M_N32_00001 C2 H4 SING 38 M_N32_00001 C3 H5 SING 39 M_N32_00001 C3 H6 SING 40 M_N32_00001 C6 H7 SING 41 M_N32_00001 C7 H8 SING 42 M_N32_00001 C9 H9 SING 43 M_N32_00001 C10 H10 SING 44 M_N32_00001 C10 H11 SING 45 M_N32_00001 C14 H12 SING 46 M_N32_00001 C14 H13 SING 47 M_N32_00001 C17 H14 SING 48 M_N32_00001 C17 H15 SING 49 M_N32_00001 C18 H16 SING 50 M_N32_00001 C18 H17 SING 51 M_N32_00001 C18 H18 SING 52 M_N32_00001 C28 H19 SING 53 M_N32_00001 C28 H20 SING 54 M_N32_00001 C29 H21 SING 55 M_N32_00001 C29 H22 SING 56 M_N32_00001 O30 H23 SING 57 M_N32_00001 O31 H24 SING 58 M_N32_00001 O32 H25 SING 59 M_N32_00001 C26 H26 SING 60 M_N32_00001 C27 H27 SING 61 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_N32_00001 SMILES 'CC1(C2CC3CCC2(CC3=C)C=CC1=O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O' M_N32_00001 SMILES_CANONICAL 'C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O' M_N32_00001 InChI ;InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1 ; M_N32_00001 InChIKey DWUHGPPFFABTIY-RLWZQHMASA-N # _pdbx_chem_comp_model_audit.model_id M_N32_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_N4B_00001 # _pdbx_chem_comp_model.id M_N4B_00001 _pdbx_chem_comp_model.comp_id N4B # _pdbx_chem_comp_model_reference.model_id M_N4B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LITYUJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_N4B_00001 experiment_temperature 173.0 M_N4B_00001 publication_doi 10.1021/ja0741574 M_N4B_00001 r_factor 4.98 M_N4B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_N4B_00001 C1 C 0 5.203 8.362 -0.711 1 M_N4B_00001 C2 C 0 3.941 8.301 -0.173 2 M_N4B_00001 C3 C 0 3.231 9.442 0.130 3 M_N4B_00001 C4 C 0 3.814 10.688 -0.116 4 M_N4B_00001 C5 C 0 5.034 10.739 -0.678 5 M_N4B_00001 C6 C 0 5.716 9.625 -0.943 6 M_N4B_00001 "C1'" C 0 5.952 7.091 -1.070 7 M_N4B_00001 "C2'" C 0 5.970 6.808 -2.556 8 M_N4B_00001 "C3'" C 0 4.809 6.710 -3.247 9 M_N4B_00001 "C4'" C 0 4.922 6.550 -4.772 10 M_N4B_00001 H2 H 0 3.547 7.452 -0.006 11 M_N4B_00001 H3 H 0 2.359 9.385 0.500 12 M_N4B_00001 H4 H 0 3.354 11.487 0.110 13 M_N4B_00001 H5 H 0 5.417 11.583 -0.889 14 M_N4B_00001 H6 H 0 6.592 9.700 -1.306 15 M_N4B_00001 "H1'1" H 0 5.529 6.329 -0.602 16 M_N4B_00001 "H1'2" H 0 6.883 7.167 -0.746 17 M_N4B_00001 "H2'1" H 0 6.508 7.520 -2.984 18 M_N4B_00001 "H2'2" H 0 6.463 5.959 -2.686 19 M_N4B_00001 "H3'1" H 0 4.272 7.518 -3.061 20 M_N4B_00001 "H3'2" H 0 4.305 5.934 -2.893 21 M_N4B_00001 "H4'1" H 0 5.245 7.386 -5.165 22 M_N4B_00001 "H4'2" H 0 4.042 6.334 -5.144 23 M_N4B_00001 "H4'3" H 0 5.551 5.827 -4.979 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_N4B_00001 C1 C2 DOUB 1 M_N4B_00001 C1 C6 SING 2 M_N4B_00001 C1 "C1'" SING 3 M_N4B_00001 C2 C3 SING 4 M_N4B_00001 C2 H2 SING 5 M_N4B_00001 C3 C4 DOUB 6 M_N4B_00001 C3 H3 SING 7 M_N4B_00001 C4 C5 SING 8 M_N4B_00001 C4 H4 SING 9 M_N4B_00001 C5 C6 DOUB 10 M_N4B_00001 C5 H5 SING 11 M_N4B_00001 C6 H6 SING 12 M_N4B_00001 "C1'" "C2'" SING 13 M_N4B_00001 "C1'" "H1'1" SING 14 M_N4B_00001 "C1'" "H1'2" SING 15 M_N4B_00001 "C2'" "C3'" SING 16 M_N4B_00001 "C2'" "H2'1" SING 17 M_N4B_00001 "C2'" "H2'2" SING 18 M_N4B_00001 "C3'" "C4'" SING 19 M_N4B_00001 "C3'" "H3'1" SING 20 M_N4B_00001 "C3'" "H3'2" SING 21 M_N4B_00001 "C4'" "H4'1" SING 22 M_N4B_00001 "C4'" "H4'2" SING 23 M_N4B_00001 "C4'" "H4'3" SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_N4B_00001 SMILES CCCCc1ccccc1 M_N4B_00001 SMILES_CANONICAL CCCCc1ccccc1 M_N4B_00001 InChI InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3 M_N4B_00001 InChIKey OCKPCBLVNKHBMX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_N4B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_N4E_00001 # _pdbx_chem_comp_model.id M_N4E_00001 _pdbx_chem_comp_model.comp_id N4E # _pdbx_chem_comp_model_reference.model_id M_N4E_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZIMGUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_N4E_00001 experiment_temperature 173.0 M_N4E_00001 publication_doi 10.1039/C3CE41271G M_N4E_00001 r_factor 2.85 M_N4E_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_N4E_00001 O O 0 -0.506 -2.973 -7.168 1 M_N4E_00001 C C 0 0.514 -3.662 -6.886 2 M_N4E_00001 CM C 0 1.040 -3.730 -5.496 3 M_N4E_00001 N N 0 1.134 -4.363 -7.820 4 M_N4E_00001 C1 C 0 0.839 -4.455 -9.209 5 M_N4E_00001 C6 C 0 1.339 -5.548 -9.884 6 M_N4E_00001 C5 C 0 1.124 -5.705 -11.246 7 M_N4E_00001 C4 C 0 0.386 -4.759 -11.937 8 M_N4E_00001 C3 C 0 -0.116 -3.662 -11.259 9 M_N4E_00001 C2 C 0 0.108 -3.499 -9.911 10 M_N4E_00001 O4 O 0 0.108 -4.816 -13.275 11 M_N4E_00001 C12 C 0 0.598 -5.942 -14.012 12 M_N4E_00001 C13 C 0 0.182 -5.753 -15.448 13 M_N4E_00001 HM H 0 0.358 -3.777 -4.874 14 M_N4E_00001 HMA H 0 1.532 -2.955 -5.379 15 M_N4E_00001 HMB H 0 1.591 -4.477 -5.366 16 M_N4E_00001 HN H 0 1.769 -4.863 -7.537 17 M_N4E_00001 H6 H 0 1.834 -6.169 -9.411 18 M_N4E_00001 H5 H 0 1.479 -6.430 -11.654 19 M_N4E_00001 H3 H 0 -0.586 -3.034 -11.746 20 M_N4E_00001 H2 H 0 -0.150 -2.750 -9.477 21 M_N4E_00001 H12 H 0 0.213 -6.722 -13.628 22 M_N4E_00001 H12A H 0 1.609 -5.927 -13.872 23 M_N4E_00001 H13 H 0 0.472 -6.515 -15.924 24 M_N4E_00001 H13A H 0 0.519 -4.886 -15.776 25 M_N4E_00001 H13B H 0 -0.807 -5.706 -15.519 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_N4E_00001 O C DOUB 1 M_N4E_00001 C CM SING 2 M_N4E_00001 C N SING 3 M_N4E_00001 N C1 SING 4 M_N4E_00001 C1 C6 DOUB 5 M_N4E_00001 C1 C2 SING 6 M_N4E_00001 C6 C5 SING 7 M_N4E_00001 C5 C4 DOUB 8 M_N4E_00001 C4 C3 SING 9 M_N4E_00001 C4 O4 SING 10 M_N4E_00001 C3 C2 DOUB 11 M_N4E_00001 O4 C12 SING 12 M_N4E_00001 C12 C13 SING 13 M_N4E_00001 CM HM SING 14 M_N4E_00001 CM HMA SING 15 M_N4E_00001 CM HMB SING 16 M_N4E_00001 N HN SING 17 M_N4E_00001 C6 H6 SING 18 M_N4E_00001 C5 H5 SING 19 M_N4E_00001 C3 H3 SING 20 M_N4E_00001 C2 H2 SING 21 M_N4E_00001 C12 H12 SING 22 M_N4E_00001 C12 H12A SING 23 M_N4E_00001 C13 H13 SING 24 M_N4E_00001 C13 H13A SING 25 M_N4E_00001 C13 H13B SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_N4E_00001 SMILES 'CCOc1ccc(cc1)NC(=O)C' M_N4E_00001 SMILES_CANONICAL 'CCOc1ccc(cc1)NC(=O)C' M_N4E_00001 InChI 'InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)' M_N4E_00001 InChIKey CPJSUEIXXCENMM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_N4E_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_N7P_00001 # _pdbx_chem_comp_model.id M_N7P_00001 _pdbx_chem_comp_model.comp_id N7P # _pdbx_chem_comp_model_reference.model_id M_N7P_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LIKMUP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_N7P_00001 experiment_temperature 100.0 M_N7P_00001 publication_doi 10.1107/S010827011302581X M_N7P_00001 r_factor 2.49 M_N7P_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_N7P_00001 O10 O 0 0.624 3.321 1.092 1 M_N7P_00001 C1 C 0 0.992 4.461 1.652 2 M_N7P_00001 O11 O 0 1.339 4.574 2.814 3 M_N7P_00001 C2 C 0 1.019 5.585 0.637 4 M_N7P_00001 N6 N 0 0.835 6.894 1.252 5 M_N7P_00001 C7 C 0 -0.298 7.160 1.925 6 M_N7P_00001 O9 O 0 -1.154 6.267 2.079 7 M_N7P_00001 C8 C 0 -0.470 8.549 2.466 8 M_N7P_00001 C5 C 0 1.882 7.858 0.868 9 M_N7P_00001 C4 C 0 2.535 7.180 -0.335 10 M_N7P_00001 C3 C 0 2.411 5.687 -0.021 11 M_N7P_00001 H10 H 0 0.710 2.695 1.647 12 M_N7P_00001 H2 H 0 0.319 5.434 -0.062 13 M_N7P_00001 H81 H 0 -1.303 8.598 2.981 14 M_N7P_00001 H82 H 0 -0.507 9.187 1.723 15 M_N7P_00001 H83 H 0 0.287 8.770 3.048 16 M_N7P_00001 H51 H 0 1.491 8.732 0.618 17 M_N7P_00001 H52 H 0 2.534 7.990 1.602 18 M_N7P_00001 H41 H 0 3.484 7.447 -0.422 19 M_N7P_00001 H42 H 0 2.058 7.407 -1.173 20 M_N7P_00001 H31 H 0 2.457 5.142 -0.846 21 M_N7P_00001 H32 H 0 3.122 5.393 0.602 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_N7P_00001 O10 C1 SING 1 M_N7P_00001 O10 H10 SING 2 M_N7P_00001 C1 O11 DOUB 3 M_N7P_00001 C1 C2 SING 4 M_N7P_00001 C2 N6 SING 5 M_N7P_00001 C2 C3 SING 6 M_N7P_00001 C2 H2 SING 7 M_N7P_00001 N6 C7 SING 8 M_N7P_00001 N6 C5 SING 9 M_N7P_00001 C7 O9 DOUB 10 M_N7P_00001 C7 C8 SING 11 M_N7P_00001 C8 H81 SING 12 M_N7P_00001 C8 H82 SING 13 M_N7P_00001 C8 H83 SING 14 M_N7P_00001 C5 C4 SING 15 M_N7P_00001 C5 H51 SING 16 M_N7P_00001 C5 H52 SING 17 M_N7P_00001 C4 C3 SING 18 M_N7P_00001 C4 H41 SING 19 M_N7P_00001 C4 H42 SING 20 M_N7P_00001 C3 H31 SING 21 M_N7P_00001 C3 H32 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_N7P_00001 SMILES 'CC(=O)N1CCCC1C(=O)O' M_N7P_00001 SMILES_CANONICAL 'CC(=O)N1CCC[C@H]1C(=O)O' M_N7P_00001 InChI 'InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1' M_N7P_00001 InChIKey GNMSLDIYJOSUSW-LURJTMIESA-N # _pdbx_chem_comp_model_audit.model_id M_N7P_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_N9S_00001 # _pdbx_chem_comp_model.id M_N9S_00001 _pdbx_chem_comp_model.comp_id N9S # _pdbx_chem_comp_model_reference.model_id M_N9S_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MALTOS11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_N9S_00001 experiment_temperature 295.0 M_N9S_00001 publication_doi 10.1107/S0567740877008772 M_N9S_00001 r_factor 4.4 M_N9S_00001 all_atoms_have_sites Y M_N9S_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_N9S_00001 C1 C 0 -2.519 4.538 1.873 1 M_N9S_00001 O1 O 0 -3.639 5.293 2.291 2 M_N9S_00001 C2 C 0 -2.181 4.917 0.425 3 M_N9S_00001 O2 O 0 -1.840 6.277 0.331 4 M_N9S_00001 C3 C 0 -3.331 4.512 -0.490 5 M_N9S_00001 O3 O 0 -2.976 4.757 -1.839 6 M_N9S_00001 C4 C 0 -3.631 3.032 -0.295 7 M_N9S_00001 O4 O 0 -4.779 2.646 -1.046 8 M_N9S_00001 C5 C 0 -3.892 2.727 1.178 9 M_N9S_00001 O5 O 0 -2.783 3.163 1.974 10 M_N9S_00001 C6 C 0 -4.023 1.239 1.439 11 M_N9S_00001 O6 O 0 -4.244 0.975 2.818 12 M_N9S_00001 "C1'" C 0 -4.623 7.882 5.397 13 M_N9S_00001 "O1'" O 0 -4.393 8.746 6.462 14 M_N9S_00001 "C2'" C 0 -4.046 8.517 4.129 15 M_N9S_00001 "O2'" O 0 -4.797 9.667 3.795 16 M_N9S_00001 "C3'" C 0 -4.092 7.537 2.958 17 M_N9S_00001 "O3'" O 0 -3.383 8.045 1.838 18 M_N9S_00001 "C4'" C 0 -3.461 6.207 3.362 19 M_N9S_00001 "C5'" C 0 -4.141 5.695 4.638 20 M_N9S_00001 "O5'" O 0 -3.969 6.655 5.674 21 M_N9S_00001 "C6'" C 0 -3.597 4.372 5.146 22 M_N9S_00001 "O6'" O 0 -2.211 4.415 5.435 23 M_N9S_00001 H1 H 0 -1.667 4.724 2.524 24 M_N9S_00001 H2 H 0 -1.301 4.356 0.119 25 M_N9S_00001 HO2 H 0 -2.505 6.813 0.798 26 M_N9S_00001 H3 H 0 -4.233 5.099 -0.230 27 M_N9S_00001 HO3 H 0 -3.758 5.132 -2.283 28 M_N9S_00001 H4 H 0 -2.746 2.468 -0.619 29 M_N9S_00001 HO4 H 0 -4.610 2.723 -1.990 30 M_N9S_00001 H5 H 0 -4.803 3.224 1.519 31 M_N9S_00001 H6 H 0 -3.126 0.724 1.110 32 M_N9S_00001 H6A H 0 -4.852 0.843 0.881 33 M_N9S_00001 HO6 H 0 -3.429 1.159 3.312 34 M_N9S_00001 "H1'" H 0 -5.705 7.703 5.256 35 M_N9S_00001 "H2'" H 0 -2.991 8.799 4.335 36 M_N9S_00001 "HO2'" H 0 -4.551 10.384 4.397 37 M_N9S_00001 "H3'" H 0 -5.141 7.348 2.670 38 M_N9S_00001 "HO3'" H 0 -3.923 8.728 1.429 39 M_N9S_00001 "H4'" H 0 -2.393 6.361 3.565 40 M_N9S_00001 "H5'" H 0 -5.216 5.533 4.430 41 M_N9S_00001 "H6'" H 0 -4.165 4.060 6.018 42 M_N9S_00001 "H6'A" H 0 -3.739 3.599 4.363 43 M_N9S_00001 "HO6'" H 0 -2.089 4.974 6.231 44 M_N9S_00001 "HO1'" H 0 -5.179 8.764 7.039 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_N9S_00001 C1 O1 SING 1 M_N9S_00001 C1 C2 SING 2 M_N9S_00001 C1 O5 SING 3 M_N9S_00001 O1 "C4'" SING 4 M_N9S_00001 C2 O2 SING 5 M_N9S_00001 C2 C3 SING 6 M_N9S_00001 C3 O3 SING 7 M_N9S_00001 C3 C4 SING 8 M_N9S_00001 C4 O4 SING 9 M_N9S_00001 C4 C5 SING 10 M_N9S_00001 C5 O5 SING 11 M_N9S_00001 C5 C6 SING 12 M_N9S_00001 C6 O6 SING 13 M_N9S_00001 "C1'" "O1'" SING 14 M_N9S_00001 "C1'" "C2'" SING 15 M_N9S_00001 "C1'" "O5'" SING 16 M_N9S_00001 "C2'" "O2'" SING 17 M_N9S_00001 "C2'" "C3'" SING 18 M_N9S_00001 "C3'" "O3'" SING 19 M_N9S_00001 "C3'" "C4'" SING 20 M_N9S_00001 "C4'" "C5'" SING 21 M_N9S_00001 "C5'" "O5'" SING 22 M_N9S_00001 "C5'" "C6'" SING 23 M_N9S_00001 "C6'" "O6'" SING 24 M_N9S_00001 C1 H1 SING 25 M_N9S_00001 C2 H2 SING 26 M_N9S_00001 O2 HO2 SING 27 M_N9S_00001 C3 H3 SING 28 M_N9S_00001 O3 HO3 SING 29 M_N9S_00001 C4 H4 SING 30 M_N9S_00001 O4 HO4 SING 31 M_N9S_00001 C5 H5 SING 32 M_N9S_00001 C6 H6 SING 33 M_N9S_00001 C6 H6A SING 34 M_N9S_00001 O6 HO6 SING 35 M_N9S_00001 "O1'" "HO1'" SING 36 M_N9S_00001 "C1'" "H1'" SING 37 M_N9S_00001 "C2'" "H2'" SING 38 M_N9S_00001 "O2'" "HO2'" SING 39 M_N9S_00001 "C3'" "H3'" SING 40 M_N9S_00001 "O3'" "HO3'" SING 41 M_N9S_00001 "C4'" "H4'" SING 42 M_N9S_00001 "C5'" "H5'" SING 43 M_N9S_00001 "C6'" "H6'" SING 44 M_N9S_00001 "C6'" "H6'A" SING 45 M_N9S_00001 "O6'" "HO6'" SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_N9S_00001 SMILES 'C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O' M_N9S_00001 SMILES_CANONICAL ;C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O ; M_N9S_00001 InChI ;InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 ; M_N9S_00001 InChIKey GUBGYTABKSRVRQ-QUYVBRFLSA-N # _pdbx_chem_comp_model_audit.model_id M_N9S_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NAR_00001 # _pdbx_chem_comp_model.id M_NAR_00001 _pdbx_chem_comp_model.comp_id NAR # _pdbx_chem_comp_model_reference.model_id M_NAR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DOLRIF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NAR_00001 experiment_temperature 295.0 M_NAR_00001 publication_doi 10.1107/S010827018609515X M_NAR_00001 r_factor 5.4 M_NAR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NAR_00001 C1 C 0 0.755 8.894 4.496 1 M_NAR_00001 C2 C 0 0.979 9.611 3.318 2 M_NAR_00001 C3 C 0 0.288 9.331 2.151 3 M_NAR_00001 C4 C 0 -0.683 8.352 2.172 4 M_NAR_00001 C5 C 0 -0.946 7.587 3.340 5 M_NAR_00001 C6 C 0 -0.187 7.890 4.502 6 M_NAR_00001 C7 C 0 -1.903 6.519 3.377 7 M_NAR_00001 C8 C 0 -2.004 5.718 4.645 8 M_NAR_00001 C9 C 0 -1.619 6.526 5.860 9 M_NAR_00001 O1 O 0 -0.336 7.184 5.667 10 M_NAR_00001 O2 O 0 -2.617 6.217 2.389 11 M_NAR_00001 C10 C 0 -1.546 5.710 7.129 12 M_NAR_00001 C11 C 0 -2.421 5.971 8.159 13 M_NAR_00001 C12 C 0 -2.389 5.223 9.306 14 M_NAR_00001 C13 C 0 -1.477 4.194 9.464 15 M_NAR_00001 C14 C 0 -0.591 3.905 8.446 16 M_NAR_00001 C15 C 0 -0.644 4.669 7.281 17 M_NAR_00001 O3 O 0 -1.496 3.510 10.661 18 M_NAR_00001 O4 O 0 1.903 10.615 3.276 19 M_NAR_00001 O5 O 0 -1.391 8.135 1.038 20 M_NAR_00001 H11 H 0 1.187 9.069 5.250 21 M_NAR_00001 H31 H 0 0.454 9.841 1.341 22 M_NAR_00001 H81 H 0 -2.927 5.407 4.759 23 M_NAR_00001 H82 H 0 -1.396 4.990 4.612 24 M_NAR_00001 H9 H 0 -2.365 7.354 5.904 25 M_NAR_00001 H111 H 0 -3.166 6.767 7.981 26 M_NAR_00001 H121 H 0 -3.027 5.407 9.993 27 M_NAR_00001 H141 H 0 -0.001 3.275 8.537 28 M_NAR_00001 H151 H 0 -0.090 4.465 6.624 29 M_NAR_00001 HO3 H 0 -1.031 2.904 10.598 30 M_NAR_00001 H41 H 0 2.176 10.768 4.040 31 M_NAR_00001 H51 H 0 -1.850 7.416 1.161 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NAR_00001 C1 C2 DOUB 1 M_NAR_00001 C1 C6 SING 2 M_NAR_00001 C1 H11 SING 3 M_NAR_00001 C2 C3 SING 4 M_NAR_00001 C2 O4 SING 5 M_NAR_00001 C3 C4 DOUB 6 M_NAR_00001 C3 H31 SING 7 M_NAR_00001 C4 C5 SING 8 M_NAR_00001 C4 O5 SING 9 M_NAR_00001 C5 C6 DOUB 10 M_NAR_00001 C5 C7 SING 11 M_NAR_00001 C6 O1 SING 12 M_NAR_00001 C7 C8 SING 13 M_NAR_00001 C7 O2 DOUB 14 M_NAR_00001 C8 C9 SING 15 M_NAR_00001 C8 H81 SING 16 M_NAR_00001 C8 H82 SING 17 M_NAR_00001 C9 O1 SING 18 M_NAR_00001 C9 C10 SING 19 M_NAR_00001 C9 H9 SING 20 M_NAR_00001 C10 C11 SING 21 M_NAR_00001 C10 C15 DOUB 22 M_NAR_00001 C11 C12 DOUB 23 M_NAR_00001 C11 H111 SING 24 M_NAR_00001 C12 C13 SING 25 M_NAR_00001 C12 H121 SING 26 M_NAR_00001 C13 C14 DOUB 27 M_NAR_00001 C13 O3 SING 28 M_NAR_00001 C14 C15 SING 29 M_NAR_00001 C14 H141 SING 30 M_NAR_00001 C15 H151 SING 31 M_NAR_00001 O3 HO3 SING 32 M_NAR_00001 O4 H41 SING 33 M_NAR_00001 O5 H51 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NAR_00001 SMILES 'c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O' M_NAR_00001 SMILES_CANONICAL 'c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O' M_NAR_00001 InChI ;InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 ; M_NAR_00001 InChIKey FTVWIRXFELQLPI-ZDUSSCGKSA-N # _pdbx_chem_comp_model_audit.model_id M_NAR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NBE_00001 # _pdbx_chem_comp_model.id M_NBE_00001 _pdbx_chem_comp_model.comp_id NBE # _pdbx_chem_comp_model_reference.model_id M_NBE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UMABAL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NBE_00001 experiment_temperature 100.0 M_NBE_00001 publication_doi 10.1023/A:1011833630056 M_NBE_00001 r_factor 4.07 M_NBE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NBE_00001 C1 C 0 13.074 2.928 13.511 1 M_NBE_00001 N N 0 14.149 3.285 12.652 2 M_NBE_00001 O O 0 14.165 2.690 11.563 3 M_NBE_00001 C2 C 0 12.214 1.883 13.263 4 M_NBE_00001 C3 C 0 11.195 1.638 14.132 5 M_NBE_00001 C4 C 0 11.025 2.431 15.232 6 M_NBE_00001 C5 C 0 11.884 3.464 15.482 7 M_NBE_00001 C6 C 0 12.922 3.729 14.619 8 M_NBE_00001 H2 H 0 12.345 1.321 12.495 9 M_NBE_00001 H3 H 0 10.575 0.926 13.958 10 M_NBE_00001 H4 H 0 10.303 2.255 15.840 11 M_NBE_00001 H5 H 0 11.768 4.006 16.266 12 M_NBE_00001 H6 H 0 13.524 4.459 14.780 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NBE_00001 C1 N SING 1 M_NBE_00001 C1 C2 DOUB 2 M_NBE_00001 C1 C6 SING 3 M_NBE_00001 N O DOUB 4 M_NBE_00001 C2 C3 SING 5 M_NBE_00001 C2 H2 SING 6 M_NBE_00001 C3 C4 DOUB 7 M_NBE_00001 C3 H3 SING 8 M_NBE_00001 C4 C5 SING 9 M_NBE_00001 C4 H4 SING 10 M_NBE_00001 C5 C6 DOUB 11 M_NBE_00001 C5 H5 SING 12 M_NBE_00001 C6 H6 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NBE_00001 SMILES 'c1ccc(cc1)N=O' M_NBE_00001 SMILES_CANONICAL 'c1ccc(cc1)N=O' M_NBE_00001 InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H M_NBE_00001 InChIKey NLRKCXQQSUWLCH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NBE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NBG_00001 # _pdbx_chem_comp_model.id M_NBG_00001 _pdbx_chem_comp_model.comp_id NBG # _pdbx_chem_comp_model_reference.model_id M_NBG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RESJEE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NBG_00001 experiment_temperature 295.0 M_NBG_00001 publication_doi 10.1107/S0108270197003600 M_NBG_00001 r_factor 3.28 M_NBG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NBG_00001 C1 C 0 1.693 4.556 -5.428 1 M_NBG_00001 C2 C 0 2.544 4.059 -4.272 2 M_NBG_00001 C3 C 0 2.405 2.559 -4.106 3 M_NBG_00001 C4 C 0 0.936 2.141 -4.075 4 M_NBG_00001 C5 C 0 0.180 2.729 -5.242 5 M_NBG_00001 C6 C 0 -1.295 2.404 -5.236 6 M_NBG_00001 C7 C 0 1.695 6.623 -6.707 7 M_NBG_00001 C8 C 0 1.766 8.116 -6.636 8 M_NBG_00001 N1 N 0 1.735 5.983 -5.530 9 M_NBG_00001 O3 O 0 3.109 2.101 -2.957 10 M_NBG_00001 O2 O 0 3.917 4.328 -4.543 11 M_NBG_00001 O4 O 0 0.834 0.725 -4.170 12 M_NBG_00001 O5 O 0 0.320 4.163 -5.235 13 M_NBG_00001 O6 O 0 -1.862 2.700 -3.960 14 M_NBG_00001 O7 O 0 1.607 6.003 -7.776 15 M_NBG_00001 H1 H 0 2.020 4.208 -6.238 16 M_NBG_00001 H2 H 0 2.211 4.498 -3.393 17 M_NBG_00001 H3 H 0 2.848 2.136 -4.869 18 M_NBG_00001 H4 H 0 0.572 2.466 -3.267 19 M_NBG_00001 H5 H 0 0.542 2.394 -6.061 20 M_NBG_00001 H61 H 0 -1.801 3.001 -5.941 21 M_NBG_00001 H62 H 0 -1.410 1.421 -5.421 22 M_NBG_00001 H81 H 0 1.830 8.390 -5.718 23 M_NBG_00001 H82 H 0 0.976 8.494 -7.028 24 M_NBG_00001 H83 H 0 2.539 8.422 -7.116 25 M_NBG_00001 HN1 H 0 1.794 6.466 -4.736 26 M_NBG_00001 HO3 H 0 2.749 2.558 -2.208 27 M_NBG_00001 HO2 H 0 4.029 5.104 -4.215 28 M_NBG_00001 HO4 H 0 0.642 0.409 -3.432 29 M_NBG_00001 HO6 H 0 -2.570 3.201 -4.081 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NBG_00001 C1 C2 SING 1 M_NBG_00001 C1 N1 SING 2 M_NBG_00001 C1 O5 SING 3 M_NBG_00001 C1 H1 SING 4 M_NBG_00001 C2 C3 SING 5 M_NBG_00001 C2 O2 SING 6 M_NBG_00001 C2 H2 SING 7 M_NBG_00001 C3 C4 SING 8 M_NBG_00001 C3 O3 SING 9 M_NBG_00001 C3 H3 SING 10 M_NBG_00001 C4 C5 SING 11 M_NBG_00001 C4 O4 SING 12 M_NBG_00001 C4 H4 SING 13 M_NBG_00001 C5 C6 SING 14 M_NBG_00001 C5 O5 SING 15 M_NBG_00001 C5 H5 SING 16 M_NBG_00001 C6 O6 SING 17 M_NBG_00001 C6 H61 SING 18 M_NBG_00001 C6 H62 SING 19 M_NBG_00001 C7 C8 SING 20 M_NBG_00001 C7 N1 SING 21 M_NBG_00001 C7 O7 DOUB 22 M_NBG_00001 C8 H81 SING 23 M_NBG_00001 C8 H82 SING 24 M_NBG_00001 C8 H83 SING 25 M_NBG_00001 N1 HN1 SING 26 M_NBG_00001 O3 HO3 SING 27 M_NBG_00001 O2 HO2 SING 28 M_NBG_00001 O4 HO4 SING 29 M_NBG_00001 O6 HO6 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NBG_00001 SMILES 'CC(=O)NC1C(C(C(C(O1)CO)O)O)O' M_NBG_00001 SMILES_CANONICAL 'CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O' M_NBG_00001 InChI ;InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1 ; M_NBG_00001 InChIKey IBONACLSSOLHFU-JAJWTYFOSA-N # _pdbx_chem_comp_model_audit.model_id M_NBG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NBO_00001 # _pdbx_chem_comp_model.id M_NBO_00001 _pdbx_chem_comp_model.comp_id NBO # _pdbx_chem_comp_model_reference.model_id M_NBO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XOCXUI01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NBO_00001 experiment_temperature 158.0 M_NBO_00001 publication_doi 10.1021/cg0255568 M_NBO_00001 r_factor 3.69 M_NBO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NBO_00001 C1 C 0 -3.094 -1.243 11.073 1 M_NBO_00001 O1 O 0 -1.796 -3.170 11.598 2 M_NBO_00001 C2 C 0 -1.819 -2.034 11.168 3 M_NBO_00001 C3 C 0 -0.574 -1.337 10.686 4 M_NBO_00001 C4 C 0 0.729 -2.087 10.945 5 M_NBO_00001 "C10'" C 0 2.375 -0.180 11.159 6 M_NBO_00001 "C1'" C 0 1.932 -1.321 10.450 7 M_NBO_00001 "C11'" C 0 7.816 2.024 8.390 8 M_NBO_00001 "C2'" C 0 2.610 -1.677 9.310 9 M_NBO_00001 "O2'" O 0 7.160 1.071 7.556 10 M_NBO_00001 "C3'" C 0 3.738 -0.949 8.856 11 M_NBO_00001 "C4'" C 0 4.451 -1.306 7.678 12 M_NBO_00001 "C5'" C 0 5.553 -0.610 7.283 13 M_NBO_00001 "C6'" C 0 6.021 0.482 8.049 14 M_NBO_00001 "C7'" C 0 5.350 0.878 9.174 15 M_NBO_00001 "C8'" C 0 4.188 0.173 9.596 16 M_NBO_00001 "C9'" C 0 3.461 0.546 10.755 17 M_NBO_00001 H1 H 0 -3.368 -1.176 10.134 18 M_NBO_00001 H1A H 0 -2.950 -0.345 11.437 19 M_NBO_00001 H1B H 0 -3.796 -1.694 11.588 20 M_NBO_00001 H3 H 0 -0.520 -0.452 11.126 21 M_NBO_00001 H3A H 0 -0.659 -1.180 9.712 22 M_NBO_00001 H4 H 0 0.693 -2.966 10.491 23 M_NBO_00001 H4A H 0 0.824 -2.250 11.916 24 M_NBO_00001 "H10'" H 0 1.904 0.090 11.938 25 M_NBO_00001 "H11'" H 0 7.240 2.808 8.505 26 M_NBO_00001 H11A H 0 8.660 2.298 7.971 27 M_NBO_00001 H11B H 0 8.002 1.622 9.264 28 M_NBO_00001 "H2'" H 0 2.316 -2.431 8.813 29 M_NBO_00001 "H4'" H 0 4.153 -2.043 7.157 30 M_NBO_00001 "H5'" H 0 6.010 -0.859 6.489 31 M_NBO_00001 "H7'" H 0 5.659 1.625 9.672 32 M_NBO_00001 "H9'" H 0 3.731 1.307 11.256 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NBO_00001 C1 C2 SING 1 M_NBO_00001 O1 C2 DOUB 2 M_NBO_00001 C2 C3 SING 3 M_NBO_00001 C3 C4 SING 4 M_NBO_00001 C4 "C1'" SING 5 M_NBO_00001 "C10'" "C1'" DOUB 6 M_NBO_00001 "C10'" "C9'" SING 7 M_NBO_00001 "C1'" "C2'" SING 8 M_NBO_00001 "C11'" "O2'" SING 9 M_NBO_00001 "C2'" "C3'" DOUB 10 M_NBO_00001 "O2'" "C6'" SING 11 M_NBO_00001 "C3'" "C4'" SING 12 M_NBO_00001 "C3'" "C8'" SING 13 M_NBO_00001 "C4'" "C5'" DOUB 14 M_NBO_00001 "C5'" "C6'" SING 15 M_NBO_00001 "C6'" "C7'" DOUB 16 M_NBO_00001 "C7'" "C8'" SING 17 M_NBO_00001 "C8'" "C9'" DOUB 18 M_NBO_00001 C1 H1 SING 19 M_NBO_00001 C1 H1A SING 20 M_NBO_00001 C1 H1B SING 21 M_NBO_00001 C3 H3 SING 22 M_NBO_00001 C3 H3A SING 23 M_NBO_00001 C4 H4 SING 24 M_NBO_00001 C4 H4A SING 25 M_NBO_00001 "C10'" "H10'" SING 26 M_NBO_00001 "C11'" "H11'" SING 27 M_NBO_00001 "C11'" H11A SING 28 M_NBO_00001 "C11'" H11B SING 29 M_NBO_00001 "C2'" "H2'" SING 30 M_NBO_00001 "C4'" "H4'" SING 31 M_NBO_00001 "C5'" "H5'" SING 32 M_NBO_00001 "C7'" "H7'" SING 33 M_NBO_00001 "C9'" "H9'" SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NBO_00001 SMILES 'CC(=O)CCc1ccc2cc(ccc2c1)OC' M_NBO_00001 SMILES_CANONICAL 'CC(=O)CCc1ccc2cc(ccc2c1)OC' M_NBO_00001 InChI ;InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3 ; M_NBO_00001 InChIKey BLXXJMDCKKHMKV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NBO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NBU_00001 # _pdbx_chem_comp_model.id M_NBU_00001 _pdbx_chem_comp_model.comp_id NBU # _pdbx_chem_comp_model_reference.model_id M_NBU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ESILOI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NBU_00001 experiment_temperature 185.0 M_NBU_00001 publication_doi 10.1016/j.jorganchem.2011.01.015 M_NBU_00001 r_factor 6.01 M_NBU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NBU_00001 C1 C 0 7.795 6.748 1.837 1 M_NBU_00001 C2 C 0 8.152 6.221 0.451 2 M_NBU_00001 C3 C 0 8.649 7.320 -0.451 3 M_NBU_00001 C4 C 0 9.006 6.794 -1.837 4 M_NBU_00001 H11 H 0 8.618 6.913 2.345 5 M_NBU_00001 H12 H 0 7.249 6.084 2.306 6 M_NBU_00001 H13 H 0 7.291 7.583 1.749 7 M_NBU_00001 H21 H 0 7.351 5.802 0.046 8 M_NBU_00001 H22 H 0 8.852 5.526 0.535 9 M_NBU_00001 H31 H 0 7.950 8.015 -0.535 10 M_NBU_00001 H32 H 0 9.450 7.739 -0.046 11 M_NBU_00001 H41 H 0 8.184 6.628 -2.345 12 M_NBU_00001 H42 H 0 9.553 7.457 -2.306 13 M_NBU_00001 H43 H 0 9.510 5.958 -1.749 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NBU_00001 C1 C2 SING 1 M_NBU_00001 C1 H11 SING 2 M_NBU_00001 C1 H12 SING 3 M_NBU_00001 C1 H13 SING 4 M_NBU_00001 C2 C3 SING 5 M_NBU_00001 C2 H21 SING 6 M_NBU_00001 C2 H22 SING 7 M_NBU_00001 C3 C4 SING 8 M_NBU_00001 C3 H31 SING 9 M_NBU_00001 C3 H32 SING 10 M_NBU_00001 C4 H41 SING 11 M_NBU_00001 C4 H42 SING 12 M_NBU_00001 C4 H43 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NBU_00001 SMILES CCCC M_NBU_00001 SMILES_CANONICAL CCCC M_NBU_00001 InChI InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 M_NBU_00001 InChIKey IJDNQMDRQITEOD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NBU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NCA_00001 # _pdbx_chem_comp_model.id M_NCA_00001 _pdbx_chem_comp_model.comp_id NCA # _pdbx_chem_comp_model_reference.model_id M_NCA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NICOAM05 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NCA_00001 experiment_temperature 295.0 M_NCA_00001 publication_doi 10.1021/cg200429j M_NCA_00001 r_factor 0.56 M_NCA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NCA_00001 N1 N 0 -0.918 6.244 0.989 1 M_NCA_00001 C2 C 0 -0.410 5.313 1.805 2 M_NCA_00001 C3 C 0 0.142 5.607 3.048 3 M_NCA_00001 C4 C 0 0.153 6.928 3.449 4 M_NCA_00001 C5 C 0 -0.338 7.901 2.609 5 M_NCA_00001 C6 C 0 -0.856 7.512 1.395 6 M_NCA_00001 C7 C 0 0.690 4.572 3.982 7 M_NCA_00001 O7 O 0 0.769 4.830 5.187 8 M_NCA_00001 N7 N 0 1.081 3.411 3.464 9 M_NCA_00001 H2 H 0 -0.515 4.422 1.565 10 M_NCA_00001 H4 H 0 0.542 7.145 4.368 11 M_NCA_00001 H5 H 0 -0.320 8.797 2.841 12 M_NCA_00001 H6 H 0 -1.171 8.145 0.689 13 M_NCA_00001 HN71 H 0 1.442 2.758 3.958 14 M_NCA_00001 HN72 H 0 1.180 3.327 2.580 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NCA_00001 N1 C2 DOUB 1 M_NCA_00001 N1 C6 SING 2 M_NCA_00001 C2 C3 SING 3 M_NCA_00001 C2 H2 SING 4 M_NCA_00001 C3 C4 DOUB 5 M_NCA_00001 C3 C7 SING 6 M_NCA_00001 C4 C5 SING 7 M_NCA_00001 C4 H4 SING 8 M_NCA_00001 C5 C6 DOUB 9 M_NCA_00001 C5 H5 SING 10 M_NCA_00001 C6 H6 SING 11 M_NCA_00001 C7 O7 DOUB 12 M_NCA_00001 C7 N7 SING 13 M_NCA_00001 N7 HN71 SING 14 M_NCA_00001 N7 HN72 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NCA_00001 SMILES 'c1cc(cnc1)C(=O)N' M_NCA_00001 SMILES_CANONICAL 'c1cc(cnc1)C(=O)N' M_NCA_00001 InChI 'InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)' M_NCA_00001 InChIKey DFPAKSUCGFBDDF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NCA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NCD_00001 # _pdbx_chem_comp_model.id M_NCD_00001 _pdbx_chem_comp_model.comp_id NCD # _pdbx_chem_comp_model_reference.model_id M_NCD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BERBOP01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NCD_00001 experiment_temperature 295.0 M_NCD_00001 publication_doi 10.1107/S0108270194006852 M_NCD_00001 r_factor 3.0 M_NCD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NCD_00001 C6 C 0 -3.331 4.589 1.783 1 M_NCD_00001 C61 C 0 -2.954 3.187 2.227 2 M_NCD_00001 O61 O 0 -3.020 2.325 1.241 3 M_NCD_00001 O62 O 0 -2.646 2.914 3.363 4 M_NCD_00001 N1 N 0 -3.348 5.430 2.958 5 M_NCD_00001 C2 C 0 -3.880 6.653 2.970 6 M_NCD_00001 O2 O 0 -4.481 7.107 1.965 7 M_NCD_00001 N3 N 0 -3.751 7.364 4.099 8 M_NCD_00001 C5 C 0 -2.377 5.128 0.705 9 M_NCD_00001 C4 C 0 -0.987 5.287 1.242 10 M_NCD_00001 O4 O 0 -0.372 4.390 1.787 11 M_NCD_00001 O5 O 0 -0.494 6.492 1.074 12 M_NCD_00001 H61 H 0 -4.227 4.536 1.421 13 M_NCD_00001 H611 H 0 -2.838 1.505 1.536 14 M_NCD_00001 H11 H 0 -3.056 5.112 3.637 15 M_NCD_00001 H31 H 0 -3.232 7.081 4.722 16 M_NCD_00001 H32 H 0 -3.982 8.177 4.042 17 M_NCD_00001 H51 H 0 -2.692 5.954 0.352 18 M_NCD_00001 H52 H 0 -2.306 4.484 -0.038 19 M_NCD_00001 HO51 H 0 0.296 6.514 1.406 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NCD_00001 C6 C61 SING 1 M_NCD_00001 C6 N1 SING 2 M_NCD_00001 C6 C5 SING 3 M_NCD_00001 C6 H61 SING 4 M_NCD_00001 C61 O61 SING 5 M_NCD_00001 C61 O62 DOUB 6 M_NCD_00001 O61 H611 SING 7 M_NCD_00001 N1 C2 SING 8 M_NCD_00001 N1 H11 SING 9 M_NCD_00001 C2 O2 DOUB 10 M_NCD_00001 C2 N3 SING 11 M_NCD_00001 N3 H31 SING 12 M_NCD_00001 N3 H32 SING 13 M_NCD_00001 C5 C4 SING 14 M_NCD_00001 C5 H51 SING 15 M_NCD_00001 C5 H52 SING 16 M_NCD_00001 C4 O4 DOUB 17 M_NCD_00001 C4 O5 SING 18 M_NCD_00001 O5 HO51 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NCD_00001 SMILES 'C(C(C(=O)O)NC(=O)N)C(=O)O' M_NCD_00001 SMILES_CANONICAL 'C([C@@H](C(=O)O)NC(=O)N)C(=O)O' M_NCD_00001 InChI ;InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 ; M_NCD_00001 InChIKey HLKXYZVTANABHZ-REOHCLBHSA-N # _pdbx_chem_comp_model_audit.model_id M_NCD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ND4_00001 # _pdbx_chem_comp_model.id M_ND4_00001 _pdbx_chem_comp_model.comp_id ND4 # _pdbx_chem_comp_model_reference.model_id M_ND4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMOXAL07 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ND4_00001 experiment_temperature 295.0 M_ND4_00001 publication_doi 10.1107/S0567740872007927 M_ND4_00001 r_factor 3.0 M_ND4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ND4_00001 N N 1 3.105 2.333 1.622 1 M_ND4_00001 D1 D 0 3.813 2.758 1.007 2 M_ND4_00001 D2 D 0 2.810 3.059 2.298 3 M_ND4_00001 D3 D 0 2.307 2.029 1.039 4 M_ND4_00001 D4 D 0 3.480 1.519 2.132 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ND4_00001 N D1 SING 1 M_ND4_00001 N D2 SING 2 M_ND4_00001 N D3 SING 3 M_ND4_00001 N D4 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ND4_00001 SMILES '[NH4+]' M_ND4_00001 SMILES_CANONICAL '[2H][N+]([2H])([2H])[2H]' M_ND4_00001 InChI InChI=1S/H3N/h1H3/p+1/i/hD4 M_ND4_00001 InChIKey QGZKDVFQNNGYKY-JBISRTOLSA-O # _pdbx_chem_comp_model_audit.model_id M_ND4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NDD_00001 # _pdbx_chem_comp_model.id M_NDD_00001 _pdbx_chem_comp_model.comp_id NDD # _pdbx_chem_comp_model_reference.model_id M_NDD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QAKSUS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NDD_00001 experiment_temperature 120.0 M_NDD_00001 publication_doi None M_NDD_00001 r_factor 3.68 M_NDD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NDD_00001 C1 C 0 5.283 5.365 5.391 1 M_NDD_00001 C2 C 0 4.017 4.848 5.389 2 M_NDD_00001 C3 C 0 2.899 5.703 5.329 3 M_NDD_00001 C4 C 0 3.071 7.061 5.328 4 M_NDD_00001 C4A C 0 4.369 7.622 5.351 5 M_NDD_00001 C5 C 0 4.582 9.017 5.391 6 M_NDD_00001 C6 C 0 5.848 9.533 5.389 7 M_NDD_00001 C7 C 0 6.966 8.678 5.329 8 M_NDD_00001 C8 C 0 6.795 7.320 5.328 9 M_NDD_00001 C8A C 0 5.496 6.760 5.351 10 M_NDD_00001 "C2'" C 0 3.777 3.381 5.492 11 M_NDD_00001 "O1'" O 0 2.673 2.902 5.452 12 M_NDD_00001 "O2'" O 0 4.874 2.665 5.660 13 M_NDD_00001 "C6'" C 0 6.088 11.000 5.492 14 M_NDD_00001 "O3'" O 0 7.192 11.480 5.452 15 M_NDD_00001 "O4'" O 0 4.991 11.717 5.660 16 M_NDD_00001 H1 H 0 6.014 4.789 5.420 17 M_NDD_00001 H3 H 0 2.042 5.344 5.290 18 M_NDD_00001 H4 H 0 2.328 7.619 5.313 19 M_NDD_00001 H5 H 0 3.851 9.592 5.420 20 M_NDD_00001 H7 H 0 7.823 9.037 5.290 21 M_NDD_00001 H8 H 0 7.537 6.762 5.313 22 M_NDD_00001 HO2 H 0 4.672 1.875 5.753 23 M_NDD_00001 HO4 H 0 5.193 12.506 5.753 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NDD_00001 C1 C2 DOUB 1 M_NDD_00001 C1 C8A SING 2 M_NDD_00001 C1 H1 SING 3 M_NDD_00001 C2 C3 SING 4 M_NDD_00001 C2 "C2'" SING 5 M_NDD_00001 C3 C4 DOUB 6 M_NDD_00001 C3 H3 SING 7 M_NDD_00001 C4 C4A SING 8 M_NDD_00001 C4 H4 SING 9 M_NDD_00001 C4A C5 DOUB 10 M_NDD_00001 C4A C8A SING 11 M_NDD_00001 C5 C6 SING 12 M_NDD_00001 C5 H5 SING 13 M_NDD_00001 C6 C7 DOUB 14 M_NDD_00001 C6 "C6'" SING 15 M_NDD_00001 C7 C8 SING 16 M_NDD_00001 C7 H7 SING 17 M_NDD_00001 C8 C8A DOUB 18 M_NDD_00001 C8 H8 SING 19 M_NDD_00001 "C2'" "O1'" DOUB 20 M_NDD_00001 "C2'" "O2'" SING 21 M_NDD_00001 "O2'" HO2 SING 22 M_NDD_00001 "C6'" "O3'" DOUB 23 M_NDD_00001 "C6'" "O4'" SING 24 M_NDD_00001 "O4'" HO4 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NDD_00001 SMILES 'c1cc(cc2c1cc(cc2)C(=O)O)C(=O)O' M_NDD_00001 SMILES_CANONICAL 'c1cc(cc2c1cc(cc2)C(=O)O)C(=O)O' M_NDD_00001 InChI ;InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16) ; M_NDD_00001 InChIKey RXOHFPCZGPKIRD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NDD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NDG_00001 # _pdbx_chem_comp_model.id M_NDG_00001 _pdbx_chem_comp_model.comp_id NDG # _pdbx_chem_comp_model_reference.model_id M_NDG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACGLUA11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NDG_00001 experiment_temperature 295.0 M_NDG_00001 publication_doi 10.1107/S0567740875009077 M_NDG_00001 r_factor 2.37 M_NDG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NDG_00001 C1 C 0 1.985 2.034 3.733 1 M_NDG_00001 C2 C 0 0.545 1.527 3.592 2 M_NDG_00001 C3 C 0 -0.293 1.986 4.787 3 M_NDG_00001 C4 C 0 0.353 1.562 6.097 4 M_NDG_00001 C5 C 0 1.771 2.129 6.151 5 M_NDG_00001 C6 C 0 2.563 1.738 7.380 6 M_NDG_00001 C7 C 0 -0.858 1.206 1.603 7 M_NDG_00001 C8 C 0 -1.589 1.890 0.475 8 M_NDG_00001 O O 0 2.506 1.632 5.006 9 M_NDG_00001 O3 O 0 -1.601 1.413 4.707 10 M_NDG_00001 O4 O 0 -0.388 2.093 7.205 11 M_NDG_00001 O6 O 0 2.685 0.330 7.463 12 M_NDG_00001 O7 O 0 -1.011 0.000 1.820 13 M_NDG_00001 N2 N 0 -0.054 1.990 2.346 14 M_NDG_00001 O1L O 0 1.981 3.417 3.588 15 M_NDG_00001 H1 H 0 2.614 1.571 2.923 16 M_NDG_00001 H2 H 0 0.568 0.553 3.584 17 M_NDG_00001 H3 H 0 -0.341 2.963 4.724 18 M_NDG_00001 H4 H 0 0.377 0.572 6.124 19 M_NDG_00001 H5 H 0 1.756 3.094 6.098 20 M_NDG_00001 H6C1 H 0 3.455 2.148 7.299 21 M_NDG_00001 H6C2 H 0 2.096 2.109 8.160 22 M_NDG_00001 H8C1 H 0 -2.443 2.095 0.783 23 M_NDG_00001 H8C2 H 0 -1.221 2.788 0.287 24 M_NDG_00001 H8C3 H 0 -1.532 1.421 -0.244 25 M_NDG_00001 HB H 0 -2.088 1.940 4.654 26 M_NDG_00001 HC H 0 -1.201 2.017 7.098 27 M_NDG_00001 H6 H 0 2.852 0.208 8.221 28 M_NDG_00001 HA H 0 -0.103 2.788 2.227 29 M_NDG_00001 H1L H 0 2.840 3.714 3.532 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NDG_00001 C1 C2 SING 1 M_NDG_00001 C1 O SING 2 M_NDG_00001 C1 O1L SING 3 M_NDG_00001 C1 H1 SING 4 M_NDG_00001 C2 C3 SING 5 M_NDG_00001 C2 N2 SING 6 M_NDG_00001 C2 H2 SING 7 M_NDG_00001 C3 C4 SING 8 M_NDG_00001 C3 O3 SING 9 M_NDG_00001 C3 H3 SING 10 M_NDG_00001 C4 C5 SING 11 M_NDG_00001 C4 O4 SING 12 M_NDG_00001 C4 H4 SING 13 M_NDG_00001 C5 C6 SING 14 M_NDG_00001 C5 O SING 15 M_NDG_00001 C5 H5 SING 16 M_NDG_00001 C6 O6 SING 17 M_NDG_00001 C6 H6C1 SING 18 M_NDG_00001 C6 H6C2 SING 19 M_NDG_00001 C7 C8 SING 20 M_NDG_00001 C7 O7 DOUB 21 M_NDG_00001 C7 N2 SING 22 M_NDG_00001 C8 H8C1 SING 23 M_NDG_00001 C8 H8C2 SING 24 M_NDG_00001 C8 H8C3 SING 25 M_NDG_00001 O3 HB SING 26 M_NDG_00001 O4 HC SING 27 M_NDG_00001 O6 H6 SING 28 M_NDG_00001 N2 HA SING 29 M_NDG_00001 O1L H1L SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NDG_00001 SMILES 'CC(=O)NC1C(C(C(OC1O)CO)O)O' M_NDG_00001 SMILES_CANONICAL 'CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O' M_NDG_00001 InChI ;InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1 ; M_NDG_00001 InChIKey OVRNDRQMDRJTHS-PVFLNQBWSA-N # _pdbx_chem_comp_model_audit.model_id M_NDG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NDR_00001 # _pdbx_chem_comp_model.id M_NDR_00001 _pdbx_chem_comp_model.comp_id NDR # _pdbx_chem_comp_model_reference.model_id M_NDR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NETIND # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NDR_00001 experiment_temperature 295.0 M_NDR_00001 publication_doi None M_NDR_00001 r_factor 4.6 M_NDR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NDR_00001 O22 O 0 4.922 -4.290 -1.038 1 M_NDR_00001 C21 C 0 5.812 -3.925 -0.297 2 M_NDR_00001 C20 C 0 6.522 -2.615 -0.489 3 M_NDR_00001 C19 C 0 6.214 -4.691 0.891 4 M_NDR_00001 C17 C 0 7.233 -4.322 1.678 5 M_NDR_00001 C15 C 0 7.445 -4.973 3.013 6 M_NDR_00001 C14 C 0 8.188 -3.212 1.336 7 M_NDR_00001 C18 C 0 7.997 -2.727 -0.111 8 M_NDR_00001 C8 C 0 9.655 -3.663 1.569 9 M_NDR_00001 C3 C 0 9.852 -4.149 3.026 10 M_NDR_00001 C9 C 0 8.908 -5.327 3.293 11 M_NDR_00001 C13 C 0 10.655 -2.555 1.206 12 M_NDR_00001 C6 C 0 12.116 -2.970 1.451 13 M_NDR_00001 C2 C 0 12.313 -3.418 2.901 14 M_NDR_00001 C1 C 0 11.317 -4.545 3.208 15 M_NDR_00001 C7 C 0 12.186 -2.209 3.851 16 M_NDR_00001 C5 C 0 13.655 -4.156 3.219 17 M_NDR_00001 O12 O 0 14.772 -3.307 3.442 18 M_NDR_00001 C10 C 0 13.322 -4.909 4.545 19 M_NDR_00001 C4 C 0 11.783 -5.080 4.580 20 M_NDR_00001 C11 C 0 14.009 -5.141 2.163 21 M_NDR_00001 C16 C 0 14.362 -5.922 1.351 22 M_NDR_00001 H201 H 0 6.449 -2.266 -1.393 23 M_NDR_00001 H202 H 0 6.075 -1.925 0.098 24 M_NDR_00001 H19 H 0 5.658 -5.422 1.066 25 M_NDR_00001 H151 H 0 6.886 -5.837 3.049 26 M_NDR_00001 H152 H 0 7.073 -4.362 3.670 27 M_NDR_00001 H181 H 0 8.550 -3.375 -0.687 28 M_NDR_00001 H182 H 0 8.425 -1.877 -0.229 29 M_NDR_00001 H91 H 0 9.174 -6.178 2.702 30 M_NDR_00001 H92 H 0 9.008 -5.678 4.200 31 M_NDR_00001 H131 H 0 10.505 -2.303 0.209 32 M_NDR_00001 H132 H 0 10.422 -1.681 1.720 33 M_NDR_00001 H61 H 0 12.731 -2.230 1.210 34 M_NDR_00001 H62 H 0 12.315 -3.814 0.818 35 M_NDR_00001 H71 H 0 11.254 -1.803 3.879 36 M_NDR_00001 H72 H 0 12.357 -2.413 4.619 37 M_NDR_00001 H73 H 0 12.773 -1.523 3.657 38 M_NDR_00001 H12 H 0 14.895 -2.900 2.924 39 M_NDR_00001 H101 H 0 13.626 -4.362 5.273 40 M_NDR_00001 H102 H 0 13.772 -5.849 4.691 41 M_NDR_00001 H41 H 0 11.400 -4.533 5.299 42 M_NDR_00001 H42 H 0 11.525 -6.007 4.730 43 M_NDR_00001 H16 H 0 14.625 -6.616 0.693 44 M_NDR_00001 H23 H 0 8.009 -2.474 1.923 45 M_NDR_00001 H24 H 0 9.881 -4.448 0.942 46 M_NDR_00001 H25 H 0 9.611 -3.363 3.657 47 M_NDR_00001 H26 H 0 11.504 -5.288 2.571 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NDR_00001 O22 C21 DOUB 1 M_NDR_00001 C21 C20 SING 2 M_NDR_00001 C21 C19 SING 3 M_NDR_00001 C20 C18 SING 4 M_NDR_00001 C20 H201 SING 5 M_NDR_00001 C20 H202 SING 6 M_NDR_00001 C19 C17 DOUB 7 M_NDR_00001 C19 H19 SING 8 M_NDR_00001 C17 C15 SING 9 M_NDR_00001 C17 C14 SING 10 M_NDR_00001 C15 C9 SING 11 M_NDR_00001 C15 H151 SING 12 M_NDR_00001 C15 H152 SING 13 M_NDR_00001 C14 C18 SING 14 M_NDR_00001 C14 C8 SING 15 M_NDR_00001 C18 H181 SING 16 M_NDR_00001 C18 H182 SING 17 M_NDR_00001 C8 C3 SING 18 M_NDR_00001 C8 C13 SING 19 M_NDR_00001 C3 C9 SING 20 M_NDR_00001 C3 C1 SING 21 M_NDR_00001 C9 H91 SING 22 M_NDR_00001 C9 H92 SING 23 M_NDR_00001 C13 C6 SING 24 M_NDR_00001 C13 H131 SING 25 M_NDR_00001 C13 H132 SING 26 M_NDR_00001 C6 C2 SING 27 M_NDR_00001 C6 H61 SING 28 M_NDR_00001 C6 H62 SING 29 M_NDR_00001 C2 C1 SING 30 M_NDR_00001 C2 C7 SING 31 M_NDR_00001 C2 C5 SING 32 M_NDR_00001 C1 C4 SING 33 M_NDR_00001 C7 H71 SING 34 M_NDR_00001 C7 H72 SING 35 M_NDR_00001 C7 H73 SING 36 M_NDR_00001 C5 O12 SING 37 M_NDR_00001 C5 C10 SING 38 M_NDR_00001 C5 C11 SING 39 M_NDR_00001 O12 H12 SING 40 M_NDR_00001 C10 C4 SING 41 M_NDR_00001 C10 H101 SING 42 M_NDR_00001 C10 H102 SING 43 M_NDR_00001 C4 H41 SING 44 M_NDR_00001 C4 H42 SING 45 M_NDR_00001 C11 C16 TRIP 46 M_NDR_00001 C16 H16 SING 47 M_NDR_00001 C14 H23 SING 48 M_NDR_00001 C8 H24 SING 49 M_NDR_00001 C3 H25 SING 50 M_NDR_00001 C1 H26 SING 51 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NDR_00001 SMILES 'CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34' M_NDR_00001 SMILES_CANONICAL 'C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34' M_NDR_00001 InChI ;InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 ; M_NDR_00001 InChIKey VIKNJXKGJWUCNN-XGXHKTLJSA-N # _pdbx_chem_comp_model_audit.model_id M_NDR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NDS_00001 # _pdbx_chem_comp_model.id M_NDS_00001 _pdbx_chem_comp_model.comp_id NDS # _pdbx_chem_comp_model_reference.model_id M_NDS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SETCOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NDS_00001 experiment_temperature 106.0 M_NDS_00001 publication_doi 10.1107/S1600536806048069 M_NDS_00001 r_factor 3.39 M_NDS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NDS_00001 O3 O -1 0.509 -1.250 4.158 1 M_NDS_00001 S1 S 0 1.017 -0.025 3.563 2 M_NDS_00001 O1 O 0 2.016 0.642 4.383 3 M_NDS_00001 O2 O 0 1.453 -0.202 2.183 4 M_NDS_00001 C4 C 0 -0.358 1.103 3.471 5 M_NDS_00001 C3 C 0 -1.002 1.380 4.826 6 M_NDS_00001 C2 C 0 -2.149 2.347 4.606 7 M_NDS_00001 N1 N 1 -2.839 2.841 5.862 8 M_NDS_00001 C1 C 0 -1.884 3.620 6.721 9 M_NDS_00001 C7 C 0 -3.940 3.758 5.420 10 M_NDS_00001 C5 C 0 -3.398 1.654 6.622 11 M_NDS_00001 C6 C 0 -4.211 2.008 7.846 12 M_NDS_00001 H41 H 0 -0.052 1.942 3.092 13 M_NDS_00001 H42 H 0 -1.028 0.735 2.875 14 M_NDS_00001 H31 H 0 -0.351 1.766 5.433 15 M_NDS_00001 H32 H 0 -1.331 0.554 5.215 16 M_NDS_00001 H21 H 0 -1.812 3.117 4.120 17 M_NDS_00001 H22 H 0 -2.810 1.914 4.043 18 M_NDS_00001 H11 H 0 -1.519 4.349 6.214 19 M_NDS_00001 H12 H 0 -2.350 3.965 7.487 20 M_NDS_00001 H13 H 0 -1.173 3.045 7.011 21 M_NDS_00001 H71 H 0 -4.559 3.272 4.869 22 M_NDS_00001 H72 H 0 -3.567 4.485 4.917 23 M_NDS_00001 H73 H 0 -4.397 4.102 6.189 24 M_NDS_00001 H51 H 0 -3.956 1.137 6.021 25 M_NDS_00001 H52 H 0 -2.659 1.087 6.896 26 M_NDS_00001 H61 H 0 -3.664 2.499 8.463 27 M_NDS_00001 H62 H 0 -4.962 2.547 7.586 28 M_NDS_00001 H63 H 0 -4.525 1.204 8.265 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NDS_00001 O3 S1 SING 1 M_NDS_00001 S1 O1 DOUB 2 M_NDS_00001 S1 O2 DOUB 3 M_NDS_00001 S1 C4 SING 4 M_NDS_00001 C4 C3 SING 5 M_NDS_00001 C4 H41 SING 6 M_NDS_00001 C4 H42 SING 7 M_NDS_00001 C3 C2 SING 8 M_NDS_00001 C3 H31 SING 9 M_NDS_00001 C3 H32 SING 10 M_NDS_00001 C2 N1 SING 11 M_NDS_00001 C2 H21 SING 12 M_NDS_00001 C2 H22 SING 13 M_NDS_00001 N1 C1 SING 14 M_NDS_00001 N1 C7 SING 15 M_NDS_00001 N1 C5 SING 16 M_NDS_00001 C1 H11 SING 17 M_NDS_00001 C1 H12 SING 18 M_NDS_00001 C1 H13 SING 19 M_NDS_00001 C7 H71 SING 20 M_NDS_00001 C7 H72 SING 21 M_NDS_00001 C7 H73 SING 22 M_NDS_00001 C5 C6 SING 23 M_NDS_00001 C5 H51 SING 24 M_NDS_00001 C5 H52 SING 25 M_NDS_00001 C6 H61 SING 26 M_NDS_00001 C6 H62 SING 27 M_NDS_00001 C6 H63 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NDS_00001 SMILES 'CC[N+](C)(C)CCCS(=O)(=O)[O-]' M_NDS_00001 SMILES_CANONICAL 'CC[N+](C)(C)CCCS(=O)(=O)[O-]' M_NDS_00001 InChI 'InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3' M_NDS_00001 InChIKey NNCRHRDBFDCWPA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NDS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NEC_00001 # _pdbx_chem_comp_model.id M_NEC_00001 _pdbx_chem_comp_model.comp_id NEC # _pdbx_chem_comp_model_reference.model_id M_NEC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KEMYEG01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NEC_00001 experiment_temperature 153.0 M_NEC_00001 publication_doi None M_NEC_00001 r_factor 3.63 M_NEC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NEC_00001 "C5'" C 0 4.908 1.634 1.101 1 M_NEC_00001 "O5'" O 0 5.607 1.886 0.102 2 M_NEC_00001 "N5'" N 0 5.307 1.728 2.347 3 M_NEC_00001 C51 C 0 6.665 2.081 2.753 4 M_NEC_00001 C52 C 0 7.296 0.936 3.497 5 M_NEC_00001 "C4'" C 0 3.471 1.184 0.858 6 M_NEC_00001 "O4'" O 0 2.887 0.644 2.063 7 M_NEC_00001 "C3'" C 0 2.557 2.316 0.380 8 M_NEC_00001 "O3'" O 0 1.711 1.779 -0.626 9 M_NEC_00001 "C2'" C 0 1.794 2.668 1.665 10 M_NEC_00001 "O2'" O 0 0.526 3.236 1.461 11 M_NEC_00001 "C1'" C 0 1.656 1.299 2.309 12 M_NEC_00001 N9 N 0 1.435 1.316 3.754 13 M_NEC_00001 C8 C 0 0.217 1.139 4.367 14 M_NEC_00001 N7 N 0 0.267 1.214 5.673 15 M_NEC_00001 C5 C 0 1.598 1.467 5.930 16 M_NEC_00001 C6 C 0 2.290 1.628 7.153 17 M_NEC_00001 N6 N 0 1.694 1.583 8.343 18 M_NEC_00001 N1 N 0 3.629 1.807 7.096 19 M_NEC_00001 C2 C 0 4.207 1.855 5.889 20 M_NEC_00001 N3 N 0 3.664 1.742 4.689 21 M_NEC_00001 C4 C 0 2.337 1.538 4.770 22 M_NEC_00001 HN5 H 0 4.679 1.588 3.023 23 M_NEC_00001 H511 H 0 6.637 2.872 3.455 24 M_NEC_00001 H512 H 0 7.095 2.234 1.943 25 M_NEC_00001 H521 H 0 7.389 0.167 2.807 26 M_NEC_00001 H522 H 0 8.146 1.246 3.843 27 M_NEC_00001 H523 H 0 6.793 0.577 4.297 28 M_NEC_00001 "H4'" H 0 3.478 0.456 0.184 29 M_NEC_00001 "H3'" H 0 3.013 3.084 0.022 30 M_NEC_00001 "HO3'" H 0 1.030 2.264 -0.766 31 M_NEC_00001 "H2'" H 0 2.399 3.259 2.278 32 M_NEC_00001 "HO2'" H 0 0.651 4.034 1.382 33 M_NEC_00001 "H1'" H 0 0.887 0.813 1.954 34 M_NEC_00001 H8 H 0 -0.626 0.980 3.833 35 M_NEC_00001 HN61 H 0 0.794 1.519 8.367 36 M_NEC_00001 HN62 H 0 2.119 1.686 9.090 37 M_NEC_00001 H2 H 0 5.144 1.975 5.949 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NEC_00001 "C5'" "O5'" DOUB 1 M_NEC_00001 "C5'" "N5'" SING 2 M_NEC_00001 "C5'" "C4'" SING 3 M_NEC_00001 "N5'" C51 SING 4 M_NEC_00001 "N5'" HN5 SING 5 M_NEC_00001 C51 C52 SING 6 M_NEC_00001 C51 H511 SING 7 M_NEC_00001 C51 H512 SING 8 M_NEC_00001 C52 H521 SING 9 M_NEC_00001 C52 H522 SING 10 M_NEC_00001 C52 H523 SING 11 M_NEC_00001 "C4'" "O4'" SING 12 M_NEC_00001 "C4'" "C3'" SING 13 M_NEC_00001 "C4'" "H4'" SING 14 M_NEC_00001 "O4'" "C1'" SING 15 M_NEC_00001 "C3'" "O3'" SING 16 M_NEC_00001 "C3'" "C2'" SING 17 M_NEC_00001 "C3'" "H3'" SING 18 M_NEC_00001 "O3'" "HO3'" SING 19 M_NEC_00001 "C2'" "O2'" SING 20 M_NEC_00001 "C2'" "C1'" SING 21 M_NEC_00001 "C2'" "H2'" SING 22 M_NEC_00001 "O2'" "HO2'" SING 23 M_NEC_00001 "C1'" N9 SING 24 M_NEC_00001 "C1'" "H1'" SING 25 M_NEC_00001 N9 C8 SING 26 M_NEC_00001 N9 C4 SING 27 M_NEC_00001 C8 N7 DOUB 28 M_NEC_00001 C8 H8 SING 29 M_NEC_00001 N7 C5 SING 30 M_NEC_00001 C5 C6 SING 31 M_NEC_00001 C5 C4 DOUB 32 M_NEC_00001 C6 N6 SING 33 M_NEC_00001 C6 N1 DOUB 34 M_NEC_00001 N6 HN61 SING 35 M_NEC_00001 N6 HN62 SING 36 M_NEC_00001 N1 C2 SING 37 M_NEC_00001 C2 N3 DOUB 38 M_NEC_00001 C2 H2 SING 39 M_NEC_00001 N3 C4 SING 40 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NEC_00001 SMILES 'CCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O' M_NEC_00001 SMILES_CANONICAL 'CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O' M_NEC_00001 InChI ;InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 ; M_NEC_00001 InChIKey JADDQZYHOWSFJD-FLNNQWSLSA-N # _pdbx_chem_comp_model_audit.model_id M_NEC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NEH_00001 # _pdbx_chem_comp_model.id M_NEH_00001 _pdbx_chem_comp_model.comp_id NEH # _pdbx_chem_comp_model_reference.model_id M_NEH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QOBHAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NEH_00001 experiment_temperature 150.0 M_NEH_00001 publication_doi 10.1039/C3CE42639D M_NEH_00001 r_factor 3.21 M_NEH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NEH_00001 N N 0 1.393 1.517 5.279 1 M_NEH_00001 CA C 0 0.211 1.952 4.594 2 M_NEH_00001 CB C 0 -0.478 3.168 5.214 3 M_NEH_00001 H H 0 1.173 1.326 6.103 4 M_NEH_00001 HA2 H 0 0.493 2.161 3.664 5 M_NEH_00001 HA3 H 0 -0.415 1.185 4.573 6 M_NEH_00001 HB1 H 0 -0.787 2.975 6.134 7 M_NEH_00001 HB2 H 0 0.139 3.946 5.261 8 M_NEH_00001 HB3 H 0 -1.267 3.445 4.682 9 M_NEH_00001 HN1 H 0 1.976 2.168 5.256 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NEH_00001 N CA SING 1 M_NEH_00001 N H SING 2 M_NEH_00001 CA CB SING 3 M_NEH_00001 CA HA2 SING 4 M_NEH_00001 CA HA3 SING 5 M_NEH_00001 CB HB1 SING 6 M_NEH_00001 CB HB2 SING 7 M_NEH_00001 CB HB3 SING 8 M_NEH_00001 HN1 N SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NEH_00001 SMILES CCN M_NEH_00001 SMILES_CANONICAL CCN M_NEH_00001 InChI InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 M_NEH_00001 InChIKey QUSNBJAOOMFDIB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NEH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NEQ_00001 # _pdbx_chem_comp_model.id M_NEQ_00001 _pdbx_chem_comp_model.comp_id NEQ # _pdbx_chem_comp_model_reference.model_id M_NEQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CAHCOD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NEQ_00001 experiment_temperature 295.0 M_NEQ_00001 publication_doi 10.1107/S0108270183008811 M_NEQ_00001 r_factor 6.7 M_NEQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NEQ_00001 N1 N 0 1.699 2.747 4.557 1 M_NEQ_00001 O1 O 0 2.888 0.868 3.965 2 M_NEQ_00001 O2 O 0 0.049 4.094 5.340 3 M_NEQ_00001 C1 C 0 1.901 1.372 4.428 4 M_NEQ_00001 C2 C 0 0.654 0.728 4.930 5 M_NEQ_00001 C3 C 0 -0.176 1.668 5.324 6 M_NEQ_00001 C4 C 0 0.458 2.994 5.101 7 M_NEQ_00001 C5 C 0 2.669 3.757 4.168 8 M_NEQ_00001 C6 C 0 3.569 4.166 5.272 9 M_NEQ_00001 H21 H 0 0.306 -0.094 4.964 10 M_NEQ_00001 H31 H 0 -0.833 1.664 5.642 11 M_NEQ_00001 H51 H 0 3.340 3.380 3.499 12 M_NEQ_00001 H52 H 0 2.198 4.309 3.747 13 M_NEQ_00001 H61 H 0 4.147 3.552 5.768 14 M_NEQ_00001 H62 H 0 4.344 4.502 4.719 15 M_NEQ_00001 H63 H 0 2.893 4.552 5.887 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NEQ_00001 N1 C1 SING 1 M_NEQ_00001 N1 C4 SING 2 M_NEQ_00001 N1 C5 SING 3 M_NEQ_00001 O1 C1 DOUB 4 M_NEQ_00001 O2 C4 DOUB 5 M_NEQ_00001 C1 C2 SING 6 M_NEQ_00001 C2 C3 DOUB 7 M_NEQ_00001 C2 H21 SING 8 M_NEQ_00001 C3 C4 SING 9 M_NEQ_00001 C3 H31 SING 10 M_NEQ_00001 C5 C6 SING 11 M_NEQ_00001 C5 H51 SING 12 M_NEQ_00001 C5 H52 SING 13 M_NEQ_00001 C6 H61 SING 14 M_NEQ_00001 C6 H62 SING 15 M_NEQ_00001 C6 H63 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NEQ_00001 SMILES 'CCN1C(=O)C=CC1=O' M_NEQ_00001 SMILES_CANONICAL 'CCN1C(=O)C=CC1=O' M_NEQ_00001 InChI 'InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3' M_NEQ_00001 InChIKey HDFGOPSGAURCEO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NEQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NET_00001 # _pdbx_chem_comp_model.id M_NET_00001 _pdbx_chem_comp_model.comp_id NET # _pdbx_chem_comp_model_reference.model_id M_NET_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TABPIV03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NET_00001 experiment_temperature 110.0 M_NET_00001 publication_doi 10.1107/S2053229614007955 M_NET_00001 r_factor 1.22 M_NET_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NET_00001 N1 N 1 5.806 6.360 6.164 1 M_NET_00001 C1 C 0 6.451 5.694 4.950 2 M_NET_00001 C2 C 0 6.687 4.211 5.067 3 M_NET_00001 C3 C 0 4.407 5.803 6.408 4 M_NET_00001 C4 C 0 3.409 6.038 5.294 5 M_NET_00001 C5 C 0 5.719 7.851 5.910 6 M_NET_00001 C6 C 0 7.049 8.580 5.865 7 M_NET_00001 C7 C 0 6.662 6.053 7.385 8 M_NET_00001 C8 C 0 6.247 6.761 8.665 9 M_NET_00001 H11 H 0 7.321 6.135 4.778 10 M_NET_00001 H12 H 0 5.874 5.857 4.162 11 M_NET_00001 H21 H 0 5.833 3.755 5.225 12 M_NET_00001 H22 H 0 7.087 3.877 4.237 13 M_NET_00001 H23 H 0 7.294 4.035 5.816 14 M_NET_00001 H31 H 0 4.481 4.828 6.561 15 M_NET_00001 H32 H 0 4.050 6.209 7.238 16 M_NET_00001 H41 H 0 3.266 7.001 5.180 17 M_NET_00001 H42 H 0 2.559 5.605 5.521 18 M_NET_00001 H43 H 0 3.756 5.659 4.459 19 M_NET_00001 H51 H 0 5.254 7.995 5.048 20 M_NET_00001 H52 H 0 5.162 8.258 6.620 21 M_NET_00001 H61 H 0 7.593 8.221 5.134 22 M_NET_00001 H62 H 0 6.893 9.536 5.717 23 M_NET_00001 H63 H 0 7.519 8.453 6.715 24 M_NET_00001 H71 H 0 6.640 5.077 7.545 25 M_NET_00001 H72 H 0 7.599 6.300 7.180 26 M_NET_00001 H81 H 0 6.285 7.730 8.530 27 M_NET_00001 H82 H 0 6.857 6.508 9.389 28 M_NET_00001 H83 H 0 5.333 6.499 8.901 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NET_00001 N1 C1 SING 1 M_NET_00001 N1 C3 SING 2 M_NET_00001 N1 C5 SING 3 M_NET_00001 N1 C7 SING 4 M_NET_00001 C1 C2 SING 5 M_NET_00001 C1 H11 SING 6 M_NET_00001 C1 H12 SING 7 M_NET_00001 C2 H21 SING 8 M_NET_00001 C2 H22 SING 9 M_NET_00001 C2 H23 SING 10 M_NET_00001 C3 C4 SING 11 M_NET_00001 C3 H31 SING 12 M_NET_00001 C3 H32 SING 13 M_NET_00001 C4 H41 SING 14 M_NET_00001 C4 H42 SING 15 M_NET_00001 C4 H43 SING 16 M_NET_00001 C5 C6 SING 17 M_NET_00001 C5 H51 SING 18 M_NET_00001 C5 H52 SING 19 M_NET_00001 C6 H61 SING 20 M_NET_00001 C6 H62 SING 21 M_NET_00001 C6 H63 SING 22 M_NET_00001 C7 C8 SING 23 M_NET_00001 C7 H71 SING 24 M_NET_00001 C7 H72 SING 25 M_NET_00001 C8 H81 SING 26 M_NET_00001 C8 H82 SING 27 M_NET_00001 C8 H83 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NET_00001 SMILES 'CC[N+](CC)(CC)CC' M_NET_00001 SMILES_CANONICAL 'CC[N+](CC)(CC)CC' M_NET_00001 InChI 'InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1' M_NET_00001 InChIKey CBXCPBUEXACCNR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NET_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NFL_00001 # _pdbx_chem_comp_model.id M_NFL_00001 _pdbx_chem_comp_model.comp_id NFL # _pdbx_chem_comp_model_reference.model_id M_NFL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EXAQEA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NFL_00001 experiment_temperature 293.0 M_NFL_00001 publication_doi 10.1021/cg200429j M_NFL_00001 r_factor 4.1 M_NFL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NFL_00001 F3 F 0 7.544 4.336 7.674 1 M_NFL_00001 C15 C 0 6.571 5.174 7.501 2 M_NFL_00001 F1 F 0 5.774 4.543 6.711 3 M_NFL_00001 F2 F 0 7.117 6.239 6.852 4 M_NFL_00001 C9 C 0 5.854 5.522 8.710 5 M_NFL_00001 C10 C 0 6.115 4.859 9.918 6 M_NFL_00001 C11 C 0 5.411 5.197 11.061 7 M_NFL_00001 C12 C 0 4.449 6.188 10.995 8 M_NFL_00001 C13 C 0 4.202 6.840 9.775 9 M_NFL_00001 C14 C 0 4.883 6.509 8.658 10 M_NFL_00001 N2 N 0 5.689 4.531 12.266 11 M_NFL_00001 C1 C 0 5.048 4.499 13.469 12 M_NFL_00001 N1 N 0 4.103 5.391 13.742 13 M_NFL_00001 C2 C 0 5.427 3.545 14.416 14 M_NFL_00001 C6 C 0 6.479 2.512 14.130 15 M_NFL_00001 O8 O 0 6.623 1.654 15.153 16 M_NFL_00001 O7 O 0 7.134 2.440 13.059 17 M_NFL_00001 C3 C 0 4.757 3.539 15.646 18 M_NFL_00001 C4 C 0 3.782 4.463 15.901 19 M_NFL_00001 C5 C 0 3.481 5.341 14.969 20 M_NFL_00001 H10 H 0 6.764 4.195 9.954 21 M_NFL_00001 H12 H 0 3.974 6.423 11.758 22 M_NFL_00001 H13 H 0 3.553 7.502 9.732 23 M_NFL_00001 H14 H 0 4.708 6.946 7.856 24 M_NFL_00001 HN2 H 0 6.411 4.066 12.242 25 M_NFL_00001 HO8 H 0 7.201 1.101 14.968 26 M_NFL_00001 H3 H 0 4.972 2.906 16.294 27 M_NFL_00001 H4 H 0 3.335 4.466 16.715 28 M_NFL_00001 H5 H 0 2.820 5.966 15.159 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NFL_00001 F3 C15 SING 1 M_NFL_00001 C15 F1 SING 2 M_NFL_00001 C15 F2 SING 3 M_NFL_00001 C15 C9 SING 4 M_NFL_00001 C9 C10 DOUB 5 M_NFL_00001 C9 C14 SING 6 M_NFL_00001 C10 C11 SING 7 M_NFL_00001 C10 H10 SING 8 M_NFL_00001 C11 C12 DOUB 9 M_NFL_00001 C11 N2 SING 10 M_NFL_00001 C12 C13 SING 11 M_NFL_00001 C12 H12 SING 12 M_NFL_00001 C13 C14 DOUB 13 M_NFL_00001 C13 H13 SING 14 M_NFL_00001 C14 H14 SING 15 M_NFL_00001 N2 C1 SING 16 M_NFL_00001 N2 HN2 SING 17 M_NFL_00001 C1 N1 DOUB 18 M_NFL_00001 C1 C2 SING 19 M_NFL_00001 N1 C5 SING 20 M_NFL_00001 C2 C6 SING 21 M_NFL_00001 C2 C3 DOUB 22 M_NFL_00001 C6 O8 SING 23 M_NFL_00001 C6 O7 DOUB 24 M_NFL_00001 O8 HO8 SING 25 M_NFL_00001 C3 C4 SING 26 M_NFL_00001 C3 H3 SING 27 M_NFL_00001 C4 C5 DOUB 28 M_NFL_00001 C4 H4 SING 29 M_NFL_00001 C5 H5 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NFL_00001 SMILES 'c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F' M_NFL_00001 SMILES_CANONICAL 'c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F' M_NFL_00001 InChI ;InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) ; M_NFL_00001 InChIKey JZFPYUNJRRFVQU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NFL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NH3_00001 # _pdbx_chem_comp_model.id M_NH3_00001 _pdbx_chem_comp_model.comp_id NH3 # _pdbx_chem_comp_model_reference.model_id M_NH3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIHHAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NH3_00001 experiment_temperature 123.0 M_NH3_00001 publication_doi 10.1021/ic4002972 M_NH3_00001 r_factor 1.79 M_NH3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NH3_00001 N N 0 0.873 6.816 4.036 1 M_NH3_00001 HN1 H 0 0.465 7.522 3.758 2 M_NH3_00001 HN2 H 0 0.698 6.902 4.880 3 M_NH3_00001 HN3 H 0 1.621 6.902 3.893 4 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NH3_00001 N HN1 SING 1 M_NH3_00001 N HN2 SING 2 M_NH3_00001 N HN3 SING 3 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NH3_00001 SMILES N M_NH3_00001 SMILES_CANONICAL N M_NH3_00001 InChI InChI=1S/H3N/h1H3 M_NH3_00001 InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NH3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NH4_00001 # _pdbx_chem_comp_model.id M_NH4_00001 _pdbx_chem_comp_model.comp_id NH4 # _pdbx_chem_comp_model_reference.model_id M_NH4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KIJGIV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NH4_00001 experiment_temperature 150.0 M_NH4_00001 publication_doi 10.1016/j.jssc.2012.12.006 M_NH4_00001 r_factor 1.24 M_NH4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NH4_00001 N N 1 -0.425 12.020 0.069 1 M_NH4_00001 HN1 H 0 0.202 11.415 0.035 2 M_NH4_00001 HN2 H 0 -0.403 12.448 -0.512 3 M_NH4_00001 HN3 H 0 -1.168 11.557 0.122 4 M_NH4_00001 HN4 H 0 -0.290 12.476 0.728 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NH4_00001 N HN1 SING 1 M_NH4_00001 N HN2 SING 2 M_NH4_00001 N HN3 SING 3 M_NH4_00001 N HN4 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NH4_00001 SMILES '[NH4+]' M_NH4_00001 SMILES_CANONICAL '[NH4+]' M_NH4_00001 InChI InChI=1S/H3N/h1H3/p+1 M_NH4_00001 InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_NH4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NHY_00001 # _pdbx_chem_comp_model.id M_NHY_00001 _pdbx_chem_comp_model.comp_id NHY # _pdbx_chem_comp_model_reference.model_id M_NHY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UREAOH12 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NHY_00001 experiment_temperature 295.0 M_NHY_00001 publication_doi 10.1107/S0567740878008481 M_NHY_00001 r_factor 3.6 M_NHY_00001 all_atoms_have_sites Y M_NHY_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NHY_00001 O2 O 0 1.736 -0.238 1.319 1 M_NHY_00001 C C 0 2.181 0.128 0.204 2 M_NHY_00001 N2 N 0 2.959 1.193 0.047 3 M_NHY_00001 N1 N 0 1.875 -0.604 -0.886 4 M_NHY_00001 O1 O 0 2.340 -0.189 -2.128 5 M_NHY_00001 HN21 H 0 3.266 1.471 -0.868 6 M_NHY_00001 HN22 H 0 3.281 1.664 0.874 7 M_NHY_00001 HN1 H 0 1.130 -1.264 -0.900 8 M_NHY_00001 HO1 H 0 3.020 -0.879 -2.351 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NHY_00001 O2 C DOUB 1 M_NHY_00001 C N2 SING 2 M_NHY_00001 C N1 SING 3 M_NHY_00001 N2 HN21 SING 4 M_NHY_00001 N2 HN22 SING 5 M_NHY_00001 N1 O1 SING 6 M_NHY_00001 N1 HN1 SING 7 M_NHY_00001 O1 HO1 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NHY_00001 SMILES 'C(=O)(N)NO' M_NHY_00001 SMILES_CANONICAL 'C(=O)(N)NO' M_NHY_00001 InChI 'InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)' M_NHY_00001 InChIKey VSNHCAURESNICA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NHY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NIX_00001 # _pdbx_chem_comp_model.id M_NIX_00001 _pdbx_chem_comp_model.comp_id NIX # _pdbx_chem_comp_model_reference.model_id M_NIX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIYYOB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NIX_00001 experiment_temperature 97.0 M_NIX_00001 publication_doi 10.1021/cg401889h M_NIX_00001 r_factor 3.74 M_NIX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NIX_00001 N1 N 0 -3.939 11.499 4.394 1 M_NIX_00001 C2 C 0 -3.700 12.495 5.256 2 M_NIX_00001 C3 C 0 -3.242 12.301 6.533 3 M_NIX_00001 C4 C 0 -2.989 10.978 7.027 4 M_NIX_00001 O4 O 0 -2.591 10.745 8.201 5 M_NIX_00001 C4A C 0 -3.218 9.904 6.069 6 M_NIX_00001 C5 C 0 -2.980 8.553 6.386 7 M_NIX_00001 C6 C 0 -3.184 7.592 5.431 8 M_NIX_00001 C7 C 0 -3.642 7.975 4.150 9 M_NIX_00001 N8 N 0 -3.892 9.244 3.832 10 M_NIX_00001 C8A C 0 -3.674 10.181 4.773 11 M_NIX_00001 C9 C 0 -3.868 6.945 3.089 12 M_NIX_00001 C1E C 0 -4.460 11.801 3.039 13 M_NIX_00001 C2E C 0 -3.347 11.854 2.012 14 M_NIX_00001 C1L C 0 -3.043 13.489 7.394 15 M_NIX_00001 O1L O 0 -3.231 14.633 6.997 16 M_NIX_00001 O2L O 0 -2.650 13.242 8.627 17 M_NIX_00001 H2 H 0 -3.856 13.386 4.966 18 M_NIX_00001 H5 H 0 -2.681 8.310 7.254 19 M_NIX_00001 H6 H 0 -3.021 6.677 5.629 20 M_NIX_00001 H91 H 0 -4.087 7.390 2.243 21 M_NIX_00001 H92 H 0 -3.057 6.409 2.975 22 M_NIX_00001 H93 H 0 -4.611 6.362 3.352 23 M_NIX_00001 HE11 H 0 -5.113 11.106 2.776 24 M_NIX_00001 HE21 H 0 -4.931 12.672 3.056 25 M_NIX_00001 HE12 H 0 -2.896 10.985 1.975 26 M_NIX_00001 HE22 H 0 -3.724 12.066 1.133 27 M_NIX_00001 HE32 H 0 -2.702 12.547 2.266 28 M_NIX_00001 H2L1 H 0 -2.572 12.412 8.734 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NIX_00001 N1 C2 SING 1 M_NIX_00001 N1 C8A SING 2 M_NIX_00001 N1 C1E SING 3 M_NIX_00001 C2 C3 DOUB 4 M_NIX_00001 C2 H2 SING 5 M_NIX_00001 C3 C4 SING 6 M_NIX_00001 C3 C1L SING 7 M_NIX_00001 C4 O4 DOUB 8 M_NIX_00001 C4 C4A SING 9 M_NIX_00001 C4A C5 DOUB 10 M_NIX_00001 C4A C8A SING 11 M_NIX_00001 C5 C6 SING 12 M_NIX_00001 C5 H5 SING 13 M_NIX_00001 C6 C7 DOUB 14 M_NIX_00001 C6 H6 SING 15 M_NIX_00001 C7 N8 SING 16 M_NIX_00001 C7 C9 SING 17 M_NIX_00001 N8 C8A DOUB 18 M_NIX_00001 C9 H91 SING 19 M_NIX_00001 C9 H92 SING 20 M_NIX_00001 C9 H93 SING 21 M_NIX_00001 C1E C2E SING 22 M_NIX_00001 C1E HE11 SING 23 M_NIX_00001 C1E HE21 SING 24 M_NIX_00001 C2E HE12 SING 25 M_NIX_00001 C2E HE22 SING 26 M_NIX_00001 C2E HE32 SING 27 M_NIX_00001 C1L O1L DOUB 28 M_NIX_00001 C1L O2L SING 29 M_NIX_00001 O2L H2L1 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NIX_00001 SMILES 'CCn1cc(c(=O)c2c1nc(cc2)C)C(=O)O' M_NIX_00001 SMILES_CANONICAL 'CCn1cc(c(=O)c2c1nc(cc2)C)C(=O)O' M_NIX_00001 InChI ;InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) ; M_NIX_00001 InChIKey MHWLWQUZZRMNGJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NIX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NIZ_00001 # _pdbx_chem_comp_model.id M_NIZ_00001 _pdbx_chem_comp_model.comp_id NIZ # _pdbx_chem_comp_model_reference.model_id M_NIZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code INICAC03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NIZ_00001 experiment_temperature 90.0 M_NIZ_00001 publication_doi 10.1107/S2052520613033209 M_NIZ_00001 r_factor 1.45 M_NIZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NIZ_00001 C C 0 3.249 5.708 -0.059 1 M_NIZ_00001 C1 C 0 3.831 5.185 -1.339 2 M_NIZ_00001 N1 N 0 4.885 4.085 -3.691 3 M_NIZ_00001 O1 O 0 2.681 4.967 0.745 4 M_NIZ_00001 C2 C 0 4.126 5.994 -2.439 5 M_NIZ_00001 N2 N 0 3.363 7.035 0.138 6 M_NIZ_00001 C3 C 0 4.649 5.401 -3.585 7 M_NIZ_00001 N3 N 0 2.720 7.650 1.239 8 M_NIZ_00001 C4 C 0 4.598 3.317 -2.630 9 M_NIZ_00001 C5 C 0 4.067 3.816 -1.446 10 M_NIZ_00001 H2 H 0 3.908 7.053 -2.495 11 M_NIZ_00001 H3 H 0 4.868 6.013 -4.451 12 M_NIZ_00001 HN3 H 0 3.406 7.604 2.097 13 M_NIZ_00001 H4 H 0 4.824 2.264 -2.751 14 M_NIZ_00001 H5 H 0 3.853 3.106 -0.656 15 M_NIZ_00001 H6 H 0 3.920 7.700 -0.537 16 M_NIZ_00001 H7 H 0 1.899 7.102 1.447 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NIZ_00001 C O1 DOUB 1 M_NIZ_00001 C1 C SING 2 M_NIZ_00001 C1 C5 SING 3 M_NIZ_00001 N1 C4 SING 4 M_NIZ_00001 C2 C1 DOUB 5 M_NIZ_00001 C2 H2 SING 6 M_NIZ_00001 N2 C SING 7 M_NIZ_00001 N2 N3 SING 8 M_NIZ_00001 C3 N1 DOUB 9 M_NIZ_00001 C3 C2 SING 10 M_NIZ_00001 C3 H3 SING 11 M_NIZ_00001 N3 HN3 SING 12 M_NIZ_00001 C4 C5 DOUB 13 M_NIZ_00001 C4 H4 SING 14 M_NIZ_00001 C5 H5 SING 15 M_NIZ_00001 N2 H6 SING 16 M_NIZ_00001 N3 H7 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NIZ_00001 SMILES 'c1cnccc1C(=O)NN' M_NIZ_00001 SMILES_CANONICAL 'c1cnccc1C(=O)NN' M_NIZ_00001 InChI 'InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)' M_NIZ_00001 InChIKey QRXWMOHMRWLFEY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NIZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NK_00001 # _pdbx_chem_comp_model.id M_NK_00001 _pdbx_chem_comp_model.comp_id NK # _pdbx_chem_comp_model_reference.model_id M_NK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RESQOW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NK_00001 experiment_temperature 293.0 M_NK_00001 publication_doi 10.1021/cg0600952 M_NK_00001 r_factor 4.63 M_NK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NK_00001 OAH O 0 1.704 5.670 -0.285 1 M_NK_00001 CAD C 0 2.669 5.824 0.475 2 M_NK_00001 CAA C 0 3.024 4.916 1.530 3 M_NK_00001 CAC C 0 4.109 5.226 2.346 4 M_NK_00001 CAG C 0 4.458 4.391 3.384 5 M_NK_00001 CAI C 0 3.725 3.256 3.599 6 M_NK_00001 CAE C 0 2.649 2.913 2.802 7 M_NK_00001 CAB C 0 2.291 3.745 1.766 8 M_NK_00001 OAF O 0 1.237 3.404 0.985 9 M_NK_00001 HAD H 0 3.190 6.720 0.545 10 M_NK_00001 HAC H 0 4.607 5.997 2.188 11 M_NK_00001 HAG H 0 5.181 4.597 3.931 12 M_NK_00001 HAI H 0 3.954 2.700 4.308 13 M_NK_00001 HAE H 0 2.174 2.128 2.961 14 M_NK_00001 HAF H 0 1.395 2.690 0.616 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NK_00001 OAH CAD DOUB 1 M_NK_00001 CAD CAA SING 2 M_NK_00001 CAD HAD SING 3 M_NK_00001 CAA CAC SING 4 M_NK_00001 CAA CAB DOUB 5 M_NK_00001 CAC CAG DOUB 6 M_NK_00001 CAC HAC SING 7 M_NK_00001 CAG CAI SING 8 M_NK_00001 CAG HAG SING 9 M_NK_00001 CAI CAE DOUB 10 M_NK_00001 CAI HAI SING 11 M_NK_00001 CAE CAB SING 12 M_NK_00001 CAE HAE SING 13 M_NK_00001 CAB OAF SING 14 M_NK_00001 OAF HAF SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NK_00001 SMILES 'c1ccc(c(c1)C=O)O' M_NK_00001 SMILES_CANONICAL 'c1ccc(c(c1)C=O)O' M_NK_00001 InChI 'InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H' M_NK_00001 InChIKey SMQUZDBALVYZAC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NLA_00001 # _pdbx_chem_comp_model.id M_NLA_00001 _pdbx_chem_comp_model.comp_id NLA # _pdbx_chem_comp_model_reference.model_id M_NLA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NAPACA11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NLA_00001 experiment_temperature 200.0 M_NLA_00001 publication_doi None M_NLA_00001 r_factor 4.88 M_NLA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NLA_00001 C1 C 0 3.138 0.574 12.085 1 M_NLA_00001 C2 C 0 2.076 -0.216 11.582 2 M_NLA_00001 C3 C 0 1.671 -0.030 10.291 3 M_NLA_00001 C4 C 0 2.266 0.918 9.460 4 M_NLA_00001 C5 C 0 3.255 1.689 9.921 5 M_NLA_00001 C6 C 0 3.725 1.554 11.239 6 M_NLA_00001 C7 C 0 4.764 2.358 11.741 7 M_NLA_00001 C8 C 0 5.213 2.209 12.996 8 M_NLA_00001 C9 C 0 4.656 1.251 13.829 9 M_NLA_00001 C10 C 0 3.645 0.450 13.398 10 M_NLA_00001 C11 C 0 1.409 -1.240 12.452 11 M_NLA_00001 C12 C 0 0.576 -0.671 13.561 12 M_NLA_00001 O1 O 0 0.092 0.450 13.511 13 M_NLA_00001 O2 O 0 0.389 -1.457 14.548 14 M_NLA_00001 H31 H 0 0.979 -0.552 9.957 15 M_NLA_00001 H41 H 0 1.973 1.014 8.583 16 M_NLA_00001 H51 H 0 3.638 2.324 9.360 17 M_NLA_00001 H71 H 0 5.146 3.004 11.194 18 M_NLA_00001 H81 H 0 5.901 2.751 13.309 19 M_NLA_00001 H91 H 0 4.979 1.155 14.696 20 M_NLA_00001 H101 H 0 3.283 -0.186 13.973 21 M_NLA_00001 H111 H 0 0.844 -1.798 11.894 22 M_NLA_00001 H112 H 0 2.092 -1.810 12.838 23 M_NLA_00001 H H 0 -0.234 -1.158 15.170 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NLA_00001 C1 C2 DOUB 1 M_NLA_00001 C1 C6 SING 2 M_NLA_00001 C1 C10 SING 3 M_NLA_00001 C2 C3 SING 4 M_NLA_00001 C2 C11 SING 5 M_NLA_00001 C3 C4 DOUB 6 M_NLA_00001 C3 H31 SING 7 M_NLA_00001 C4 C5 SING 8 M_NLA_00001 C4 H41 SING 9 M_NLA_00001 C5 C6 DOUB 10 M_NLA_00001 C5 H51 SING 11 M_NLA_00001 C6 C7 SING 12 M_NLA_00001 C7 C8 DOUB 13 M_NLA_00001 C7 H71 SING 14 M_NLA_00001 C8 C9 SING 15 M_NLA_00001 C8 H81 SING 16 M_NLA_00001 C9 C10 DOUB 17 M_NLA_00001 C9 H91 SING 18 M_NLA_00001 C10 H101 SING 19 M_NLA_00001 C11 C12 SING 20 M_NLA_00001 C11 H111 SING 21 M_NLA_00001 C11 H112 SING 22 M_NLA_00001 C12 O1 DOUB 23 M_NLA_00001 C12 O2 SING 24 M_NLA_00001 O2 H SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NLA_00001 SMILES 'c1ccc2c(c1)cccc2CC(=O)O' M_NLA_00001 SMILES_CANONICAL 'c1ccc2c(c1)cccc2CC(=O)O' M_NLA_00001 InChI 'InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)' M_NLA_00001 InChIKey PRPINYUDVPFIRX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NLA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NLC_00001 # _pdbx_chem_comp_model.id M_NLC_00001 _pdbx_chem_comp_model.comp_id NLC # _pdbx_chem_comp_model_reference.model_id M_NLC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACLACT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NLC_00001 experiment_temperature 295.0 M_NLC_00001 publication_doi 10.1107/S0567740881003658 M_NLC_00001 r_factor 7.9 M_NLC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NLC_00001 C1 C 0 31.605 5.676 1.064 1 M_NLC_00001 O1 O 0 31.400 5.417 2.480 2 M_NLC_00001 C2 C 0 30.277 6.091 0.506 3 M_NLC_00001 N N 0 29.634 7.122 1.343 4 M_NLC_00001 C7 C 0 30.061 8.376 1.370 5 M_NLC_00001 C8 C 0 29.489 9.278 2.456 6 M_NLC_00001 O7 O 0 30.908 8.802 0.588 7 M_NLC_00001 C3 C 0 29.314 4.930 0.300 8 M_NLC_00001 O3 O 0 28.258 5.407 -0.551 9 M_NLC_00001 C4 C 0 30.009 3.716 -0.289 10 M_NLC_00001 O4 O 0 29.158 2.547 -0.231 11 M_NLC_00001 C5 C 0 31.306 3.395 0.453 12 M_NLC_00001 C6 C 0 32.099 2.262 -0.124 13 M_NLC_00001 O6 O 0 32.591 2.539 -1.455 14 M_NLC_00001 O5 O 0 32.131 4.548 0.420 15 M_NLC_00001 C12 C 0 28.206 0.736 -1.432 16 M_NLC_00001 O12 O 0 29.421 0.021 -1.563 17 M_NLC_00001 C13 C 0 27.302 0.389 -2.599 18 M_NLC_00001 O13 O 0 26.951 -0.993 -2.527 19 M_NLC_00001 C14 C 0 26.072 1.266 -2.645 20 M_NLC_00001 C15 C 0 26.436 2.724 -2.548 21 M_NLC_00001 C16 C 0 25.265 3.657 -2.435 22 M_NLC_00001 C10 C 0 28.454 2.233 -1.400 23 M_NLC_00001 O16 O 0 25.695 5.003 -2.522 24 M_NLC_00001 O15 O 0 27.242 2.939 -1.352 25 M_NLC_00001 O40 O 0 25.167 0.942 -1.578 26 M_NLC_00001 H1 H 0 32.505 6.440 1.150 27 M_NLC_00001 HA H 0 32.505 4.964 2.696 28 M_NLC_00001 H2 H 0 30.399 6.523 -0.487 29 M_NLC_00001 H H 0 28.864 6.991 1.662 30 M_NLC_00001 H8C1 H 0 29.931 10.205 2.420 31 M_NLC_00001 H8C2 H 0 28.448 9.143 2.475 32 M_NLC_00001 H8C3 H 0 29.410 8.564 2.962 33 M_NLC_00001 H3 H 0 28.916 4.675 1.245 34 M_NLC_00001 HB H 0 27.538 4.744 -0.607 35 M_NLC_00001 H4 H 0 30.425 3.806 -1.079 36 M_NLC_00001 H5 H 0 30.997 3.103 1.466 37 M_NLC_00001 H6C1 H 0 33.103 2.220 0.432 38 M_NLC_00001 H6C2 H 0 31.543 1.407 -0.371 39 M_NLC_00001 H6 H 0 33.181 3.310 -1.360 40 M_NLC_00001 H12 H 0 27.772 0.538 -0.899 41 M_NLC_00001 HD H 0 29.827 0.648 -1.556 42 M_NLC_00001 H13 H 0 27.850 0.524 -3.228 43 M_NLC_00001 HC H 0 27.616 -1.324 -2.364 44 M_NLC_00001 H14 H 0 25.614 1.117 -3.258 45 M_NLC_00001 H15 H 0 27.122 3.048 -3.218 46 M_NLC_00001 H161 H 0 24.938 3.337 -1.637 47 M_NLC_00001 H162 H 0 24.392 3.599 -3.188 48 M_NLC_00001 H10 H 0 29.073 2.330 -2.093 49 M_NLC_00001 H16 H 0 25.666 5.406 -1.923 50 M_NLC_00001 H40 H 0 25.172 -0.000 -1.657 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NLC_00001 C1 O1 SING 1 M_NLC_00001 C1 C2 SING 2 M_NLC_00001 C1 O5 SING 3 M_NLC_00001 C1 H1 SING 4 M_NLC_00001 O1 HA SING 5 M_NLC_00001 C2 N SING 6 M_NLC_00001 C2 C3 SING 7 M_NLC_00001 C2 H2 SING 8 M_NLC_00001 N C7 SING 9 M_NLC_00001 N H SING 10 M_NLC_00001 C7 C8 SING 11 M_NLC_00001 C7 O7 DOUB 12 M_NLC_00001 C8 H8C1 SING 13 M_NLC_00001 C8 H8C2 SING 14 M_NLC_00001 C8 H8C3 SING 15 M_NLC_00001 C3 O3 SING 16 M_NLC_00001 C3 C4 SING 17 M_NLC_00001 C3 H3 SING 18 M_NLC_00001 O3 HB SING 19 M_NLC_00001 C4 O4 SING 20 M_NLC_00001 C4 C5 SING 21 M_NLC_00001 C4 H4 SING 22 M_NLC_00001 O4 C10 SING 23 M_NLC_00001 C5 C6 SING 24 M_NLC_00001 C5 O5 SING 25 M_NLC_00001 C5 H5 SING 26 M_NLC_00001 C6 O6 SING 27 M_NLC_00001 C6 H6C1 SING 28 M_NLC_00001 C6 H6C2 SING 29 M_NLC_00001 O6 H6 SING 30 M_NLC_00001 C12 O12 SING 31 M_NLC_00001 C12 C13 SING 32 M_NLC_00001 C12 C10 SING 33 M_NLC_00001 C12 H12 SING 34 M_NLC_00001 O12 HD SING 35 M_NLC_00001 C13 O13 SING 36 M_NLC_00001 C13 C14 SING 37 M_NLC_00001 C13 H13 SING 38 M_NLC_00001 O13 HC SING 39 M_NLC_00001 C14 C15 SING 40 M_NLC_00001 C14 O40 SING 41 M_NLC_00001 C14 H14 SING 42 M_NLC_00001 C15 C16 SING 43 M_NLC_00001 C15 O15 SING 44 M_NLC_00001 C15 H15 SING 45 M_NLC_00001 C16 O16 SING 46 M_NLC_00001 C16 H161 SING 47 M_NLC_00001 C16 H162 SING 48 M_NLC_00001 C10 O15 SING 49 M_NLC_00001 C10 H10 SING 50 M_NLC_00001 O16 H16 SING 51 M_NLC_00001 O40 H40 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NLC_00001 SMILES 'CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O' M_NLC_00001 SMILES_CANONICAL ;CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O ; M_NLC_00001 InChI ;InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13+,14+/m1/s1 ; M_NLC_00001 InChIKey KFEUJDWYNGMDBV-RCBHQUQDSA-N # _pdbx_chem_comp_model_audit.model_id M_NLC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NLG_00001 # _pdbx_chem_comp_model.id M_NLG_00001 _pdbx_chem_comp_model.comp_id NLG # _pdbx_chem_comp_model_reference.model_id M_NLG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TERRUD01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NLG_00001 experiment_temperature 100.0 M_NLG_00001 publication_doi 10.1007/s10870-010-9704-z M_NLG_00001 r_factor 4.3 M_NLG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NLG_00001 CA C 0 2.241 0.560 10.431 1 M_NLG_00001 C C 0 2.001 0.144 8.987 2 M_NLG_00001 OXT O 0 1.034 0.831 8.434 3 M_NLG_00001 O O 0 2.670 -0.674 8.402 4 M_NLG_00001 CB C 0 3.029 1.882 10.407 5 M_NLG_00001 CG C 0 3.460 2.349 11.788 6 M_NLG_00001 CD C 0 4.324 3.578 11.699 7 M_NLG_00001 OE1 O 0 4.421 4.259 10.699 8 M_NLG_00001 OE2 O 0 4.968 3.836 12.807 9 M_NLG_00001 C7 C 0 2.623 -0.840 12.370 10 M_NLG_00001 C8 C 0 3.410 -1.944 13.007 11 M_NLG_00001 O7 O 0 1.699 -0.263 12.977 12 M_NLG_00001 N2 N 0 2.955 -0.489 11.133 13 M_NLG_00001 HA H 0 1.360 0.712 10.879 14 M_NLG_00001 HXT H 0 0.930 0.578 7.522 15 M_NLG_00001 HBC1 H 0 3.833 1.766 9.841 16 M_NLG_00001 HBC2 H 0 2.467 2.583 9.991 17 M_NLG_00001 HGC1 H 0 2.657 2.550 12.332 18 M_NLG_00001 HGC2 H 0 3.962 1.626 12.239 19 M_NLG_00001 HE2 H 0 5.459 4.511 12.724 20 M_NLG_00001 H8C1 H 0 2.810 -2.686 13.230 21 M_NLG_00001 H8C2 H 0 3.836 -1.610 13.824 22 M_NLG_00001 H8C3 H 0 4.098 -2.256 12.383 23 M_NLG_00001 H2 H 0 3.527 -0.951 10.729 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NLG_00001 CA C SING 1 M_NLG_00001 CA CB SING 2 M_NLG_00001 CA N2 SING 3 M_NLG_00001 CA HA SING 4 M_NLG_00001 C OXT SING 5 M_NLG_00001 C O DOUB 6 M_NLG_00001 OXT HXT SING 7 M_NLG_00001 CB CG SING 8 M_NLG_00001 CB HBC1 SING 9 M_NLG_00001 CB HBC2 SING 10 M_NLG_00001 CG CD SING 11 M_NLG_00001 CG HGC1 SING 12 M_NLG_00001 CG HGC2 SING 13 M_NLG_00001 CD OE1 DOUB 14 M_NLG_00001 CD OE2 SING 15 M_NLG_00001 OE2 HE2 SING 16 M_NLG_00001 C7 C8 SING 17 M_NLG_00001 C7 O7 DOUB 18 M_NLG_00001 C7 N2 SING 19 M_NLG_00001 C8 H8C1 SING 20 M_NLG_00001 C8 H8C2 SING 21 M_NLG_00001 C8 H8C3 SING 22 M_NLG_00001 N2 H2 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NLG_00001 SMILES 'CC(=O)NC(CCC(=O)O)C(=O)O' M_NLG_00001 SMILES_CANONICAL 'CC(=O)N[C@@H](CCC(=O)O)C(=O)O' M_NLG_00001 InChI ;InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 ; M_NLG_00001 InChIKey RFMMMVDNIPUKGG-YFKPBYRVSA-N # _pdbx_chem_comp_model_audit.model_id M_NLG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NLQ_00001 # _pdbx_chem_comp_model.id M_NLQ_00001 _pdbx_chem_comp_model.comp_id NLQ # _pdbx_chem_comp_model_reference.model_id M_NLQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AGLUAM10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NLQ_00001 experiment_temperature 295.0 M_NLQ_00001 publication_doi 10.1039/p29760000768 M_NLQ_00001 r_factor 3.31 M_NLQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NLQ_00001 OXT O 0 5.813 -1.046 -7.246 1 M_NLQ_00001 C C 0 5.233 -0.309 -6.341 2 M_NLQ_00001 O O 0 5.765 0.076 -5.332 3 M_NLQ_00001 CA C 0 3.795 0.023 -6.744 4 M_NLQ_00001 N N 0 3.018 0.478 -5.606 5 M_NLQ_00001 C6 C 0 1.795 0.020 -5.390 6 M_NLQ_00001 O4 O 0 1.308 -0.893 -6.088 7 M_NLQ_00001 C7 C 0 1.004 0.689 -4.304 8 M_NLQ_00001 CB C 0 3.791 1.058 -7.876 9 M_NLQ_00001 CG C 0 2.385 1.393 -8.321 10 M_NLQ_00001 CD C 0 2.333 2.348 -9.493 11 M_NLQ_00001 NE2 N 0 1.219 3.070 -9.580 12 M_NLQ_00001 OE1 O 0 3.243 2.425 -10.309 13 M_NLQ_00001 HO H 0 6.657 -1.197 -7.077 14 M_NLQ_00001 HA H 0 3.439 -0.815 -7.064 15 M_NLQ_00001 H H 0 3.342 1.146 -5.075 16 M_NLQ_00001 H71 H 0 0.179 1.182 -4.688 17 M_NLQ_00001 H72 H 0 0.608 -0.010 -3.693 18 M_NLQ_00001 H73 H 0 1.505 1.182 -3.719 19 M_NLQ_00001 HB2 H 0 4.226 1.906 -7.581 20 M_NLQ_00001 HB3 H 0 4.337 0.713 -8.627 21 M_NLQ_00001 HG2 H 0 1.795 1.722 -7.581 22 M_NLQ_00001 HG3 H 0 1.975 0.606 -8.601 23 M_NLQ_00001 HE21 H 0 1.133 3.658 -10.254 24 M_NLQ_00001 HE22 H 0 0.566 3.062 -9.001 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NLQ_00001 OXT C SING 1 M_NLQ_00001 OXT HO SING 2 M_NLQ_00001 C O DOUB 3 M_NLQ_00001 C CA SING 4 M_NLQ_00001 CA N SING 5 M_NLQ_00001 CA CB SING 6 M_NLQ_00001 CA HA SING 7 M_NLQ_00001 N C6 SING 8 M_NLQ_00001 N H SING 9 M_NLQ_00001 C6 O4 DOUB 10 M_NLQ_00001 C6 C7 SING 11 M_NLQ_00001 C7 H71 SING 12 M_NLQ_00001 C7 H72 SING 13 M_NLQ_00001 C7 H73 SING 14 M_NLQ_00001 CB CG SING 15 M_NLQ_00001 CB HB2 SING 16 M_NLQ_00001 CB HB3 SING 17 M_NLQ_00001 CG CD SING 18 M_NLQ_00001 CG HG2 SING 19 M_NLQ_00001 CG HG3 SING 20 M_NLQ_00001 CD NE2 SING 21 M_NLQ_00001 CD OE1 DOUB 22 M_NLQ_00001 NE2 HE21 SING 23 M_NLQ_00001 NE2 HE22 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NLQ_00001 SMILES 'CC(=O)NC(CCC(=O)N)C(=O)O' M_NLQ_00001 SMILES_CANONICAL 'CC(=O)N[C@@H](CCC(=O)N)C(=O)O' M_NLQ_00001 InChI ;InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 ; M_NLQ_00001 InChIKey KSMRODHGGIIXDV-YFKPBYRVSA-N # _pdbx_chem_comp_model_audit.model_id M_NLQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NME_00001 # _pdbx_chem_comp_model.id M_NME_00001 _pdbx_chem_comp_model.comp_id NME # _pdbx_chem_comp_model_reference.model_id M_NME_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MIMMUQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NME_00001 experiment_temperature 133.0 M_NME_00001 publication_doi '10.1002/1099-0682(200203)2002:3<717::AID-EJIC717>3.0.CO;2-R' M_NME_00001 r_factor 6.59 M_NME_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NME_00001 N N 0 2.584 3.191 -0.685 1 M_NME_00001 C C 0 2.231 4.266 -1.602 2 M_NME_00001 HN1 H 0 1.913 2.550 -0.633 3 M_NME_00001 HN2 H 0 3.316 2.770 -1.058 4 M_NME_00001 H1 H 0 3.014 4.835 -1.755 5 M_NME_00001 H2 H 0 1.932 3.886 -2.454 6 M_NME_00001 H3 H 0 1.509 4.804 -1.213 7 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NME_00001 N C SING 1 M_NME_00001 N HN1 SING 2 M_NME_00001 N HN2 SING 3 M_NME_00001 C H1 SING 4 M_NME_00001 C H2 SING 5 M_NME_00001 C H3 SING 6 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NME_00001 SMILES CN M_NME_00001 SMILES_CANONICAL CN M_NME_00001 InChI InChI=1S/CH5N/c1-2/h2H2,1H3 M_NME_00001 InChIKey BAVYZALUXZFZLV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NME_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NML_00001 # _pdbx_chem_comp_model.id M_NML_00001 _pdbx_chem_comp_model.comp_id NML # _pdbx_chem_comp_model_reference.model_id M_NML_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ITYRMA10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NML_00001 experiment_temperature 295.0 M_NML_00001 publication_doi 10.1107/S0567740872005874 M_NML_00001 r_factor 4.3 M_NML_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NML_00001 C1 C 0 4.674 17.668 -2.499 1 M_NML_00001 C2 C 0 4.777 18.271 -1.060 2 M_NML_00001 O2 O 0 3.909 18.028 -0.159 3 M_NML_00001 N3 N 0 5.846 19.048 -0.807 4 M_NML_00001 C3 C 0 5.790 19.726 0.372 5 M_NML_00001 HN3 H 0 6.782 18.724 -1.235 6 M_NML_00001 H11 H 0 4.106 18.679 -2.226 7 M_NML_00001 H12 H 0 4.099 17.987 -3.145 8 M_NML_00001 H13 H 0 5.432 16.983 -2.882 9 M_NML_00001 H31 H 0 6.179 19.260 0.782 10 M_NML_00001 H32 H 0 4.789 19.884 -0.370 11 M_NML_00001 H33 H 0 6.088 20.799 0.072 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NML_00001 C1 C2 SING 1 M_NML_00001 C1 H11 SING 2 M_NML_00001 C1 H12 SING 3 M_NML_00001 C1 H13 SING 4 M_NML_00001 C2 N3 SING 5 M_NML_00001 C2 O2 DOUB 6 M_NML_00001 N3 HN3 SING 7 M_NML_00001 N3 C3 SING 8 M_NML_00001 C3 H31 SING 9 M_NML_00001 C3 H32 SING 10 M_NML_00001 C3 H33 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NML_00001 SMILES 'CC(=O)NC' M_NML_00001 SMILES_CANONICAL 'CC(=O)NC' M_NML_00001 InChI 'InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)' M_NML_00001 InChIKey OHLUUHNLEMFGTQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NML_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NMU_00001 # _pdbx_chem_comp_model.id M_NMU_00001 _pdbx_chem_comp_model.comp_id NMU # _pdbx_chem_comp_model_reference.model_id M_NMU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEUREA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NMU_00001 experiment_temperature 8.0 M_NMU_00001 publication_doi 10.1039/c2ce26964c M_NMU_00001 r_factor 2.7 M_NMU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NMU_00001 C1 C 0 2.077 3.240 2.838 1 M_NMU_00001 O2 O 0 2.526 3.056 1.680 2 M_NMU_00001 N3 N 0 2.291 4.395 3.506 3 M_NMU_00001 N4 N 0 1.355 2.295 3.477 4 M_NMU_00001 C5 C 0 0.961 1.071 2.810 5 M_NMU_00001 HN31 H 0 1.903 4.472 4.435 6 M_NMU_00001 HN32 H 0 2.912 5.074 3.090 7 M_NMU_00001 HN4 H 0 0.979 2.550 4.379 8 M_NMU_00001 H51 H 0 1.824 0.590 2.409 9 M_NMU_00001 H52 H 0 0.247 1.241 2.036 10 M_NMU_00001 H53 H 0 0.568 0.418 3.557 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NMU_00001 C1 O2 DOUB 1 M_NMU_00001 C1 N3 SING 2 M_NMU_00001 C1 N4 SING 3 M_NMU_00001 N3 HN31 SING 4 M_NMU_00001 N3 HN32 SING 5 M_NMU_00001 N4 C5 SING 6 M_NMU_00001 N4 HN4 SING 7 M_NMU_00001 C5 H51 SING 8 M_NMU_00001 C5 H52 SING 9 M_NMU_00001 C5 H53 SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NMU_00001 SMILES 'CNC(=O)N' M_NMU_00001 SMILES_CANONICAL 'CNC(=O)N' M_NMU_00001 InChI 'InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)' M_NMU_00001 InChIKey XGEGHDBEHXKFPX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NMU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NO2_00001 # _pdbx_chem_comp_model.id M_NO2_00001 _pdbx_chem_comp_model.comp_id NO2 # _pdbx_chem_comp_model_reference.model_id M_NO2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SIVHIO01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NO2_00001 experiment_temperature 295.0 M_NO2_00001 publication_doi 10.1107/S010876819601381X M_NO2_00001 r_factor 2.02 M_NO2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NO2_00001 N N 0 0.293 2.378 -2.473 1 M_NO2_00001 O1 O 0 0.641 1.722 -1.490 2 M_NO2_00001 O2 O -1 -0.055 1.722 -3.457 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NO2_00001 N O1 DOUB 1 M_NO2_00001 N O2 SING 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NO2_00001 SMILES 'N(=O)[O-]' M_NO2_00001 SMILES_CANONICAL 'N(=O)[O-]' M_NO2_00001 InChI 'InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1' M_NO2_00001 InChIKey IOVCWXUNBOPUCH-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_NO2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NOA_00001 # _pdbx_chem_comp_model.id M_NOA_00001 _pdbx_chem_comp_model.comp_id NOA # _pdbx_chem_comp_model_reference.model_id M_NOA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TENYAO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NOA_00001 experiment_temperature 110.0 M_NOA_00001 publication_doi 10.1016/j.molstruc.2012.12.022 M_NOA_00001 r_factor 4.16 M_NOA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NOA_00001 C C 0 6.898 2.247 3.786 1 M_NOA_00001 CA C 0 8.190 2.174 4.570 2 M_NOA_00001 C1 C 0 8.978 2.381 6.797 3 M_NOA_00001 C2 C 0 10.285 2.215 6.419 4 M_NOA_00001 C3 C 0 11.304 2.257 7.400 5 M_NOA_00001 C4 C 0 11.016 2.479 8.710 6 M_NOA_00001 C4A C 0 9.670 2.662 9.126 7 M_NOA_00001 C5 C 0 9.314 2.901 10.477 8 M_NOA_00001 C6 C 0 8.014 3.069 10.839 9 M_NOA_00001 C7 C 0 6.984 3.004 9.880 10 M_NOA_00001 C8 C 0 7.283 2.783 8.567 11 M_NOA_00001 C1A C 0 8.630 2.602 8.159 12 M_NOA_00001 O O 0 5.796 2.326 4.261 13 M_NOA_00001 OXT O 0 7.172 2.200 2.498 14 M_NOA_00001 O1 O 0 7.907 2.372 5.944 15 M_NOA_00001 HA1 H 0 8.617 1.291 4.437 16 M_NOA_00001 HA2 H 0 8.818 2.873 4.252 17 M_NOA_00001 H2 H 0 10.505 2.073 5.505 18 M_NOA_00001 H3 H 0 12.208 2.127 7.139 19 M_NOA_00001 H4 H 0 11.717 2.513 9.350 20 M_NOA_00001 H5 H 0 9.995 2.945 11.139 21 M_NOA_00001 H6 H 0 7.797 3.233 11.750 22 M_NOA_00001 H7 H 0 6.079 3.114 10.148 23 M_NOA_00001 H8 H 0 6.586 2.751 7.924 24 M_NOA_00001 HXT H 0 6.457 2.231 2.058 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NOA_00001 C CA SING 1 M_NOA_00001 C O DOUB 2 M_NOA_00001 C OXT SING 3 M_NOA_00001 CA O1 SING 4 M_NOA_00001 CA HA1 SING 5 M_NOA_00001 CA HA2 SING 6 M_NOA_00001 C1 C2 DOUB 7 M_NOA_00001 C1 C1A SING 8 M_NOA_00001 C1 O1 SING 9 M_NOA_00001 C2 C3 SING 10 M_NOA_00001 C2 H2 SING 11 M_NOA_00001 C3 C4 DOUB 12 M_NOA_00001 C3 H3 SING 13 M_NOA_00001 C4 C4A SING 14 M_NOA_00001 C4 H4 SING 15 M_NOA_00001 C4A C5 DOUB 16 M_NOA_00001 C4A C1A SING 17 M_NOA_00001 C5 C6 SING 18 M_NOA_00001 C5 H5 SING 19 M_NOA_00001 C6 C7 DOUB 20 M_NOA_00001 C6 H6 SING 21 M_NOA_00001 C7 C8 SING 22 M_NOA_00001 C7 H7 SING 23 M_NOA_00001 C8 C1A DOUB 24 M_NOA_00001 C8 H8 SING 25 M_NOA_00001 OXT HXT SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NOA_00001 SMILES 'c1ccc2c(c1)cccc2OCC(=O)O' M_NOA_00001 SMILES_CANONICAL 'c1ccc2c(c1)cccc2OCC(=O)O' M_NOA_00001 InChI 'InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)' M_NOA_00001 InChIKey GHRYSOFWKRRLMI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NOA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NOG_00001 # _pdbx_chem_comp_model.id M_NOG_00001 _pdbx_chem_comp_model.comp_id NOG # _pdbx_chem_comp_model_reference.model_id M_NOG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NORGES01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NOG_00001 experiment_temperature 295.0 M_NOG_00001 publication_doi None M_NOG_00001 r_factor 4.7 M_NOG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NOG_00001 C1 C 0 -4.998 -6.756 -7.542 1 M_NOG_00001 C2 C 0 -5.379 -6.898 -9.015 2 M_NOG_00001 C3 C 0 -5.219 -5.602 -9.726 3 M_NOG_00001 C4 C 0 -4.058 -4.815 -9.366 4 M_NOG_00001 C5 C 0 -3.264 -5.110 -8.333 5 M_NOG_00001 C6 C 0 -1.979 -4.393 -8.104 6 M_NOG_00001 C7 C 0 -1.739 -3.987 -6.652 7 M_NOG_00001 C8 C 0 -1.951 -5.159 -5.700 8 M_NOG_00001 C9 C 0 -3.373 -5.727 -5.898 9 M_NOG_00001 C10 C 0 -3.577 -6.209 -7.352 10 M_NOG_00001 C11 C 0 -3.689 -6.816 -4.865 11 M_NOG_00001 C12 C 0 -3.479 -6.337 -3.421 12 M_NOG_00001 C13 C 0 -2.048 -5.844 -3.223 13 M_NOG_00001 C14 C 0 -1.769 -4.735 -4.245 14 M_NOG_00001 C15 C 0 -0.427 -4.152 -3.799 15 M_NOG_00001 C16 C 0 -0.461 -4.274 -2.256 16 M_NOG_00001 C17 C 0 -1.760 -5.052 -1.909 17 M_NOG_00001 C18 C 0 -1.016 -7.012 -3.332 18 M_NOG_00001 C19 C 0 -1.373 -8.306 -2.615 19 M_NOG_00001 C20 C 0 -2.838 -4.097 -1.587 20 M_NOG_00001 C21 C 0 -3.655 -3.320 -1.254 21 M_NOG_00001 O3 O 0 -6.008 -5.260 -10.593 22 M_NOG_00001 O17 O 0 -1.504 -5.847 -0.756 23 M_NOG_00001 HC11 H 0 -5.626 -6.156 -7.088 24 M_NOG_00001 HC12 H 0 -5.080 -7.608 -7.069 25 M_NOG_00001 HC21 H 0 -6.308 -7.187 -9.038 26 M_NOG_00001 HC22 H 0 -4.846 -7.588 -9.368 27 M_NOG_00001 HC4 H 0 -3.860 -4.035 -9.891 28 M_NOG_00001 HC61 H 0 -1.949 -3.610 -8.633 29 M_NOG_00001 HC62 H 0 -1.237 -4.959 -8.348 30 M_NOG_00001 HC71 H 0 -2.359 -3.284 -6.396 31 M_NOG_00001 HC72 H 0 -0.852 -3.634 -6.516 32 M_NOG_00001 HC8 H 0 -1.310 -5.856 -5.873 33 M_NOG_00001 HC9 H 0 -4.020 -5.021 -5.739 34 M_NOG_00001 H10C H 0 -2.937 -6.908 -7.497 35 M_NOG_00001 H111 H 0 -4.565 -7.133 -4.972 36 M_NOG_00001 H112 H 0 -3.071 -7.550 -5.012 37 M_NOG_00001 H121 H 0 -3.686 -7.017 -2.824 38 M_NOG_00001 H122 H 0 -4.084 -5.590 -3.287 39 M_NOG_00001 H14C H 0 -2.398 -4.003 -4.253 40 M_NOG_00001 H151 H 0 0.306 -4.669 -4.177 41 M_NOG_00001 H152 H 0 -0.307 -3.247 -4.101 42 M_NOG_00001 H161 H 0 -0.486 -3.388 -1.903 43 M_NOG_00001 H162 H 0 0.306 -4.719 -1.967 44 M_NOG_00001 H181 H 0 -0.186 -6.665 -2.952 45 M_NOG_00001 H182 H 0 -0.842 -7.148 -4.272 46 M_NOG_00001 H191 H 0 -0.666 -8.948 -2.719 47 M_NOG_00001 H192 H 0 -1.517 -8.170 -1.684 48 M_NOG_00001 H193 H 0 -2.170 -8.692 -2.991 49 M_NOG_00001 H21C H 0 -4.332 -2.680 -1.037 50 M_NOG_00001 H17O H 0 -2.462 -6.394 -0.322 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NOG_00001 C1 C2 SING 1 M_NOG_00001 C1 C10 SING 2 M_NOG_00001 C1 HC11 SING 3 M_NOG_00001 C1 HC12 SING 4 M_NOG_00001 C2 C3 SING 5 M_NOG_00001 C2 HC21 SING 6 M_NOG_00001 C2 HC22 SING 7 M_NOG_00001 C3 C4 SING 8 M_NOG_00001 C3 O3 DOUB 9 M_NOG_00001 C4 C5 DOUB 10 M_NOG_00001 C4 HC4 SING 11 M_NOG_00001 C5 C6 SING 12 M_NOG_00001 C5 C10 SING 13 M_NOG_00001 C6 C7 SING 14 M_NOG_00001 C6 HC61 SING 15 M_NOG_00001 C6 HC62 SING 16 M_NOG_00001 C7 C8 SING 17 M_NOG_00001 C7 HC71 SING 18 M_NOG_00001 C7 HC72 SING 19 M_NOG_00001 C8 C9 SING 20 M_NOG_00001 C8 C14 SING 21 M_NOG_00001 C8 HC8 SING 22 M_NOG_00001 C9 C10 SING 23 M_NOG_00001 C9 C11 SING 24 M_NOG_00001 C9 HC9 SING 25 M_NOG_00001 C10 H10C SING 26 M_NOG_00001 C11 C12 SING 27 M_NOG_00001 C11 H111 SING 28 M_NOG_00001 C11 H112 SING 29 M_NOG_00001 C12 C13 SING 30 M_NOG_00001 C12 H121 SING 31 M_NOG_00001 C12 H122 SING 32 M_NOG_00001 C13 C14 SING 33 M_NOG_00001 C13 C17 SING 34 M_NOG_00001 C13 C18 SING 35 M_NOG_00001 C14 C15 SING 36 M_NOG_00001 C14 H14C SING 37 M_NOG_00001 C15 C16 SING 38 M_NOG_00001 C15 H151 SING 39 M_NOG_00001 C15 H152 SING 40 M_NOG_00001 C16 C17 SING 41 M_NOG_00001 C16 H161 SING 42 M_NOG_00001 C16 H162 SING 43 M_NOG_00001 C17 C20 SING 44 M_NOG_00001 C17 O17 SING 45 M_NOG_00001 C18 C19 SING 46 M_NOG_00001 C18 H181 SING 47 M_NOG_00001 C18 H182 SING 48 M_NOG_00001 C19 H191 SING 49 M_NOG_00001 C19 H192 SING 50 M_NOG_00001 C19 H193 SING 51 M_NOG_00001 C20 C21 TRIP 52 M_NOG_00001 C21 H21C SING 53 M_NOG_00001 O17 H17O SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NOG_00001 SMILES 'CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34' M_NOG_00001 SMILES_CANONICAL 'CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34' M_NOG_00001 InChI ;InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 ; M_NOG_00001 InChIKey WWYNJERNGUHSAO-XUDSTZEESA-N # _pdbx_chem_comp_model_audit.model_id M_NOG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NOJ_00001 # _pdbx_chem_comp_model.id M_NOJ_00001 _pdbx_chem_comp_model.comp_id NOJ # _pdbx_chem_comp_model_reference.model_id M_NOJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YAXYAX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NOJ_00001 experiment_temperature 295.0 M_NOJ_00001 publication_doi 10.1021/jm00077a012 M_NOJ_00001 r_factor 3.27 M_NOJ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NOJ_00001 C1 C 0 6.809 3.325 3.931 1 M_NOJ_00001 C2 C 0 5.564 2.624 4.438 2 M_NOJ_00001 O2 O 0 5.488 2.861 5.841 3 M_NOJ_00001 C3 C 0 5.624 1.133 4.153 4 M_NOJ_00001 O3 O 0 4.399 0.546 4.560 5 M_NOJ_00001 C4 C 0 5.891 0.872 2.675 6 M_NOJ_00001 O4 O 0 6.103 -0.532 2.456 7 M_NOJ_00001 C5 C 0 7.128 1.625 2.200 8 M_NOJ_00001 N5 N 0 6.933 3.059 2.487 9 M_NOJ_00001 C6 C 0 7.371 1.439 0.714 10 M_NOJ_00001 O6 O 0 8.568 2.125 0.343 11 M_NOJ_00001 H11 H 0 7.595 2.998 4.433 12 M_NOJ_00001 H12 H 0 6.786 4.301 4.114 13 M_NOJ_00001 H2 H 0 4.782 3.024 3.966 14 M_NOJ_00001 HO2 H 0 4.844 2.751 6.050 15 M_NOJ_00001 H3 H 0 6.387 0.745 4.659 16 M_NOJ_00001 HO3 H 0 4.526 -0.051 4.881 17 M_NOJ_00001 H4 H 0 5.082 1.161 2.134 18 M_NOJ_00001 HO4 H 0 5.438 -0.820 2.174 19 M_NOJ_00001 H5 H 0 7.947 1.253 2.685 20 M_NOJ_00001 HN5 H 0 7.561 3.481 2.263 21 M_NOJ_00001 H61 H 0 6.614 1.801 0.218 22 M_NOJ_00001 H62 H 0 7.438 0.421 0.543 23 M_NOJ_00001 HO6 H 0 8.933 1.730 -0.179 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NOJ_00001 C1 C2 SING 1 M_NOJ_00001 C1 N5 SING 2 M_NOJ_00001 C1 H11 SING 3 M_NOJ_00001 C1 H12 SING 4 M_NOJ_00001 C2 O2 SING 5 M_NOJ_00001 C2 C3 SING 6 M_NOJ_00001 C2 H2 SING 7 M_NOJ_00001 O2 HO2 SING 8 M_NOJ_00001 C3 O3 SING 9 M_NOJ_00001 C3 C4 SING 10 M_NOJ_00001 C3 H3 SING 11 M_NOJ_00001 O3 HO3 SING 12 M_NOJ_00001 C4 O4 SING 13 M_NOJ_00001 C4 C5 SING 14 M_NOJ_00001 C4 H4 SING 15 M_NOJ_00001 O4 HO4 SING 16 M_NOJ_00001 C5 N5 SING 17 M_NOJ_00001 C5 C6 SING 18 M_NOJ_00001 C5 H5 SING 19 M_NOJ_00001 N5 HN5 SING 20 M_NOJ_00001 C6 O6 SING 21 M_NOJ_00001 C6 H61 SING 22 M_NOJ_00001 C6 H62 SING 23 M_NOJ_00001 O6 HO6 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NOJ_00001 SMILES 'C1C(C(C(C(N1)CO)O)O)O' M_NOJ_00001 SMILES_CANONICAL 'C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O' M_NOJ_00001 InChI 'InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1' M_NOJ_00001 InChIKey LXBIFEVIBLOUGU-JGWLITMVSA-N # _pdbx_chem_comp_model_audit.model_id M_NOJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NOV_00001 # _pdbx_chem_comp_model.id M_NOV_00001 _pdbx_chem_comp_model.comp_id NOV # _pdbx_chem_comp_model_reference.model_id M_NOV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NIVBIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NOV_00001 experiment_temperature 295.0 M_NOV_00001 publication_doi 10.1107/S0567740875005286 M_NOV_00001 r_factor 14.0 M_NOV_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NOV_00001 C1 C 0 -3.426 6.574 -2.815 1 M_NOV_00001 O1 O 0 -3.999 7.371 -3.896 2 M_NOV_00001 N1 N 0 -0.897 5.085 -5.659 3 M_NOV_00001 C12 C 0 -1.831 5.984 -5.933 4 M_NOV_00001 O4 O 0 -1.665 7.104 -6.318 5 M_NOV_00001 O5 O 0 -3.071 5.426 -5.780 6 M_NOV_00001 C27 C 0 -4.861 6.612 -4.742 7 M_NOV_00001 C28 C 0 -4.207 6.281 -6.033 8 M_NOV_00001 C29 C 0 -5.166 5.560 -6.950 9 M_NOV_00001 O6 O 0 -5.566 4.348 -6.334 10 M_NOV_00001 C30 C 0 -6.333 6.409 -7.216 11 M_NOV_00001 O7 O 0 -6.972 6.843 -5.980 12 M_NOV_00001 C31 C 0 -6.144 7.481 -4.942 13 M_NOV_00001 C23 C 0 -7.007 7.441 -3.748 14 M_NOV_00001 C26 C 0 -5.802 8.953 -5.335 15 M_NOV_00001 O8 O 0 -5.887 7.509 -7.978 16 M_NOV_00001 C3 C 0 -6.784 8.316 -8.677 17 M_NOV_00001 C4 C 0 -6.266 9.128 -9.628 18 M_NOV_00001 C2 C 0 -4.773 9.207 -9.908 19 M_NOV_00001 C5 C 0 -7.188 9.850 -10.390 20 M_NOV_00001 C9 C 0 -8.519 9.844 -10.147 21 M_NOV_00001 C10 C 0 -9.032 9.078 -9.090 22 M_NOV_00001 C11 C 0 -8.160 8.279 -8.366 23 M_NOV_00001 O10 O 0 -6.668 10.621 -11.397 24 M_NOV_00001 C6 C 0 -7.483 11.334 -12.209 25 M_NOV_00001 O11 O 0 -6.899 11.975 -13.128 26 M_NOV_00001 C7 C 0 -8.842 11.397 -11.998 27 M_NOV_00001 C8 C 0 -9.406 10.634 -10.988 28 M_NOV_00001 O9 O 0 -10.680 10.663 -10.614 29 M_NOV_00001 N2 N 0 -9.494 12.267 -12.862 30 M_NOV_00001 C13 C 0 -10.807 12.461 -13.123 31 M_NOV_00001 O2 O 0 -11.699 11.737 -12.562 32 M_NOV_00001 C14 C 0 -11.205 13.441 -14.125 33 M_NOV_00001 C15 C 0 -12.571 13.530 -14.428 34 M_NOV_00001 C16 C 0 -13.017 14.499 -15.313 35 M_NOV_00001 C17 C 0 -12.112 15.272 -15.943 36 M_NOV_00001 O3 O 0 -12.591 16.215 -16.903 37 M_NOV_00001 C18 C 0 -10.744 15.283 -15.703 38 M_NOV_00001 C19 C 0 -10.312 14.303 -14.749 39 M_NOV_00001 C20 C 0 -14.590 14.459 -15.696 40 M_NOV_00001 C21 C 0 -15.334 15.725 -15.400 41 M_NOV_00001 C22 C 0 -15.773 16.114 -14.196 42 M_NOV_00001 C24 C 0 -16.432 17.445 -14.193 43 M_NOV_00001 C25 C 0 -15.675 15.484 -13.020 44 M_NOV_00001 H11A H 0 -2.773 7.207 -2.197 45 M_NOV_00001 H12 H 0 -4.235 6.165 -2.192 46 M_NOV_00001 H13 H 0 -2.838 5.747 -3.241 47 M_NOV_00001 HN11 H 0 0.069 5.318 -5.769 48 M_NOV_00001 HN12 H 0 -1.159 4.173 -5.342 49 M_NOV_00001 H27 H 0 -5.154 5.679 -4.237 50 M_NOV_00001 H28 H 0 -3.875 7.209 -6.521 51 M_NOV_00001 H29 H 0 -4.651 5.345 -7.898 52 M_NOV_00001 HO6 H 0 -6.170 3.887 -6.903 53 M_NOV_00001 H30 H 0 -7.061 5.830 -7.804 54 M_NOV_00001 H231 H 0 -7.232 6.394 -3.493 55 M_NOV_00001 H232 H 0 -6.488 7.920 -2.904 56 M_NOV_00001 H233 H 0 -7.944 7.977 -3.955 57 M_NOV_00001 H261 H 0 -5.276 9.442 -4.502 58 M_NOV_00001 H262 H 0 -6.732 9.499 -5.552 59 M_NOV_00001 H263 H 0 -5.159 8.955 -6.227 60 M_NOV_00001 H21A H 0 -4.498 8.446 -10.653 61 M_NOV_00001 H22 H 0 -4.525 10.206 -10.295 62 M_NOV_00001 H23 H 0 -4.216 9.026 -8.977 63 M_NOV_00001 H10 H 0 -10.083 9.109 -8.846 64 M_NOV_00001 H11 H 0 -8.528 7.640 -7.577 65 M_NOV_00001 HO9 H 0 -11.202 11.067 -11.298 66 M_NOV_00001 HN2 H 0 -8.881 12.857 -13.388 67 M_NOV_00001 H15 H 0 -13.273 12.846 -13.973 68 M_NOV_00001 HO3 H 0 -11.857 16.693 -17.271 69 M_NOV_00001 H18 H 0 -10.066 15.967 -16.192 70 M_NOV_00001 H19 H 0 -9.261 14.232 -14.509 71 M_NOV_00001 H201 H 0 -15.061 13.644 -15.127 72 M_NOV_00001 H202 H 0 -14.677 14.253 -16.773 73 M_NOV_00001 H21 H 0 -15.534 16.383 -16.233 74 M_NOV_00001 H241 H 0 -16.762 17.690 -13.173 75 M_NOV_00001 H242 H 0 -15.719 18.208 -14.540 76 M_NOV_00001 H243 H 0 -17.303 17.425 -14.865 77 M_NOV_00001 H251 H 0 -14.613 15.329 -12.775 78 M_NOV_00001 H252 H 0 -16.182 14.510 -13.083 79 M_NOV_00001 H253 H 0 -16.147 16.094 -12.236 80 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NOV_00001 C1 O1 SING 1 M_NOV_00001 C1 H11A SING 2 M_NOV_00001 C1 H12 SING 3 M_NOV_00001 C1 H13 SING 4 M_NOV_00001 O1 C27 SING 5 M_NOV_00001 N1 C12 SING 6 M_NOV_00001 N1 HN11 SING 7 M_NOV_00001 N1 HN12 SING 8 M_NOV_00001 C12 O4 DOUB 9 M_NOV_00001 C12 O5 SING 10 M_NOV_00001 O5 C28 SING 11 M_NOV_00001 C27 C28 SING 12 M_NOV_00001 C27 C31 SING 13 M_NOV_00001 C27 H27 SING 14 M_NOV_00001 C28 C29 SING 15 M_NOV_00001 C28 H28 SING 16 M_NOV_00001 C29 O6 SING 17 M_NOV_00001 C29 C30 SING 18 M_NOV_00001 C29 H29 SING 19 M_NOV_00001 O6 HO6 SING 20 M_NOV_00001 C30 O7 SING 21 M_NOV_00001 C30 O8 SING 22 M_NOV_00001 C30 H30 SING 23 M_NOV_00001 O7 C31 SING 24 M_NOV_00001 C31 C23 SING 25 M_NOV_00001 C31 C26 SING 26 M_NOV_00001 C23 H231 SING 27 M_NOV_00001 C23 H232 SING 28 M_NOV_00001 C23 H233 SING 29 M_NOV_00001 C26 H261 SING 30 M_NOV_00001 C26 H262 SING 31 M_NOV_00001 C26 H263 SING 32 M_NOV_00001 O8 C3 SING 33 M_NOV_00001 C3 C4 DOUB 34 M_NOV_00001 C3 C11 SING 35 M_NOV_00001 C4 C2 SING 36 M_NOV_00001 C4 C5 SING 37 M_NOV_00001 C2 H21A SING 38 M_NOV_00001 C2 H22 SING 39 M_NOV_00001 C2 H23 SING 40 M_NOV_00001 C5 C9 DOUB 41 M_NOV_00001 C5 O10 SING 42 M_NOV_00001 C9 C10 SING 43 M_NOV_00001 C9 C8 SING 44 M_NOV_00001 C10 C11 DOUB 45 M_NOV_00001 C10 H10 SING 46 M_NOV_00001 C11 H11 SING 47 M_NOV_00001 O10 C6 SING 48 M_NOV_00001 C6 O11 DOUB 49 M_NOV_00001 C6 C7 SING 50 M_NOV_00001 C7 C8 DOUB 51 M_NOV_00001 C7 N2 SING 52 M_NOV_00001 C8 O9 SING 53 M_NOV_00001 O9 HO9 SING 54 M_NOV_00001 N2 C13 SING 55 M_NOV_00001 N2 HN2 SING 56 M_NOV_00001 C13 O2 DOUB 57 M_NOV_00001 C13 C14 SING 58 M_NOV_00001 C14 C15 DOUB 59 M_NOV_00001 C14 C19 SING 60 M_NOV_00001 C15 C16 SING 61 M_NOV_00001 C15 H15 SING 62 M_NOV_00001 C16 C17 DOUB 63 M_NOV_00001 C16 C20 SING 64 M_NOV_00001 C17 O3 SING 65 M_NOV_00001 C17 C18 SING 66 M_NOV_00001 O3 HO3 SING 67 M_NOV_00001 C18 C19 DOUB 68 M_NOV_00001 C18 H18 SING 69 M_NOV_00001 C19 H19 SING 70 M_NOV_00001 C20 C21 SING 71 M_NOV_00001 C20 H201 SING 72 M_NOV_00001 C20 H202 SING 73 M_NOV_00001 C21 C22 DOUB 74 M_NOV_00001 C21 H21 SING 75 M_NOV_00001 C22 C24 SING 76 M_NOV_00001 C22 C25 SING 77 M_NOV_00001 C24 H241 SING 78 M_NOV_00001 C24 H242 SING 79 M_NOV_00001 C24 H243 SING 80 M_NOV_00001 C25 H251 SING 81 M_NOV_00001 C25 H252 SING 82 M_NOV_00001 C25 H253 SING 83 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NOV_00001 SMILES ;Cc1c(ccc2c1oc(=O)c(c2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O ; M_NOV_00001 SMILES_CANONICAL ;Cc1c(ccc2c1oc(=O)c(c2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O ; M_NOV_00001 InChI ;InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 ; M_NOV_00001 InChIKey YJQPYGGHQPGBLI-KGSXXDOSSA-N # _pdbx_chem_comp_model_audit.model_id M_NOV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NPS_00001 # _pdbx_chem_comp_model.id M_NPS_00001 _pdbx_chem_comp_model.comp_id NPS # _pdbx_chem_comp_model_reference.model_id M_NPS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code COYRUD12 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NPS_00001 experiment_temperature 102.0 M_NPS_00001 publication_doi 10.1039/c0cp01595d M_NPS_00001 r_factor 3.43 M_NPS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NPS_00001 C1 C 0 2.111 1.638 -1.557 1 M_NPS_00001 O2 O 0 2.325 1.845 -2.895 2 M_NPS_00001 C2 C 0 1.436 0.424 -1.270 3 M_NPS_00001 C14 C 0 0.689 1.345 4.828 4 M_NPS_00001 C3 C 0 1.127 0.089 0.018 5 M_NPS_00001 C4 C 0 1.441 0.967 1.087 6 M_NPS_00001 C5 C 0 2.142 2.168 0.803 7 M_NPS_00001 C6 C 0 2.490 2.488 -0.546 8 M_NPS_00001 C7 C 0 0.997 0.709 2.411 9 M_NPS_00001 C8 C 0 1.240 1.605 3.426 10 M_NPS_00001 C10 C 0 -0.106 2.533 5.374 11 M_NPS_00001 C13 C 0 2.428 3.050 1.878 12 M_NPS_00001 C11 C 0 1.990 2.779 3.150 13 M_NPS_00001 C12 C 0 2.980 3.055 -3.276 14 M_NPS_00001 O O 0 2.165 -0.281 5.694 15 M_NPS_00001 OXT O 0 2.474 1.838 6.363 16 M_NPS_00001 C15 C 0 1.866 1.008 5.723 17 M_NPS_00001 H H 0 2.910 -0.469 6.129 18 M_NPS_00001 H14 H 0 0.083 0.551 4.787 19 M_NPS_00001 H101 H 0 -0.470 2.304 6.256 20 M_NPS_00001 H102 H 0 -0.842 2.742 4.762 21 M_NPS_00001 H103 H 0 0.484 3.311 5.456 22 M_NPS_00001 H7 H 0 0.527 -0.095 2.599 23 M_NPS_00001 H11 H 0 2.190 3.385 3.854 24 M_NPS_00001 H3 H 0 0.699 -0.740 0.200 25 M_NPS_00001 H2 H 0 1.197 -0.161 -1.979 26 M_NPS_00001 H13 H 0 2.932 3.839 1.715 27 M_NPS_00001 H6 H 0 2.978 3.279 -0.740 28 M_NPS_00001 H121 H 0 3.878 3.078 -2.885 29 M_NPS_00001 H122 H 0 3.048 3.096 -4.253 30 M_NPS_00001 H123 H 0 2.463 3.822 -2.951 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NPS_00001 O C15 SING 1 M_NPS_00001 C15 OXT DOUB 2 M_NPS_00001 C15 C14 SING 3 M_NPS_00001 C14 C10 SING 4 M_NPS_00001 C14 C8 SING 5 M_NPS_00001 C8 C7 SING 6 M_NPS_00001 C8 C11 DOUB 7 M_NPS_00001 C7 C4 DOUB 8 M_NPS_00001 C4 C3 SING 9 M_NPS_00001 C4 C5 SING 10 M_NPS_00001 C3 C2 DOUB 11 M_NPS_00001 C2 C1 SING 12 M_NPS_00001 C11 C13 SING 13 M_NPS_00001 C13 C5 DOUB 14 M_NPS_00001 C5 C6 SING 15 M_NPS_00001 C6 C1 DOUB 16 M_NPS_00001 C1 O2 SING 17 M_NPS_00001 O2 C12 SING 18 M_NPS_00001 O H SING 19 M_NPS_00001 C14 H14 SING 20 M_NPS_00001 C10 H101 SING 21 M_NPS_00001 C10 H102 SING 22 M_NPS_00001 C10 H103 SING 23 M_NPS_00001 C7 H7 SING 24 M_NPS_00001 C11 H11 SING 25 M_NPS_00001 C3 H3 SING 26 M_NPS_00001 C2 H2 SING 27 M_NPS_00001 C13 H13 SING 28 M_NPS_00001 C6 H6 SING 29 M_NPS_00001 C12 H121 SING 30 M_NPS_00001 C12 H122 SING 31 M_NPS_00001 C12 H123 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NPS_00001 SMILES 'CC(c1ccc2cc(ccc2c1)OC)C(=O)O' M_NPS_00001 SMILES_CANONICAL 'C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O' M_NPS_00001 InChI ;InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 ; M_NPS_00001 InChIKey CMWTZPSULFXXJA-VIFPVBQESA-N # _pdbx_chem_comp_model_audit.model_id M_NPS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NPX_00001 # _pdbx_chem_comp_model.id M_NPX_00001 _pdbx_chem_comp_model.comp_id NPX # _pdbx_chem_comp_model_reference.model_id M_NPX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PAPTUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NPX_00001 experiment_temperature 298.0 M_NPX_00001 publication_doi 10.1021/cg201203u M_NPX_00001 r_factor 4.5 M_NPX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NPX_00001 C1 C 0 -8.269 2.026 0.988 1 M_NPX_00001 O2 O 0 -9.614 2.143 1.231 2 M_NPX_00001 C2 C 0 -7.986 1.339 -0.215 3 M_NPX_00001 C3 C 0 -6.691 1.127 -0.605 4 M_NPX_00001 C4 C 0 -5.608 1.516 0.218 5 M_NPX_00001 C5 C 0 -5.887 2.180 1.451 6 M_NPX_00001 C6 C 0 -7.238 2.425 1.824 7 M_NPX_00001 C7 C 0 -4.271 1.280 -0.162 8 M_NPX_00001 C8 C 0 -3.222 1.651 0.647 9 M_NPX_00001 C9 C 0 -1.807 1.280 0.269 10 M_NPX_00001 C10 C 0 -1.064 2.458 -0.339 11 M_NPX_00001 C13 C 0 -4.789 2.569 2.261 12 M_NPX_00001 C11 C 0 -3.488 2.328 1.865 13 M_NPX_00001 C12 C 0 -10.002 2.765 2.446 14 M_NPX_00001 O O 0 -1.692 -0.310 2.019 15 M_NPX_00001 OXT O 0 -0.109 1.309 2.003 16 M_NPX_00001 C15 C 0 -1.097 0.798 1.504 17 M_NPX_00001 H2 H 0 -8.716 1.140 -0.788 18 M_NPX_00001 H6 H 0 -7.408 2.818 2.670 19 M_NPX_00001 H121 H 0 -10.936 2.606 2.527 20 M_NPX_00001 H122 H 0 -9.841 3.702 2.420 21 M_NPX_00001 H123 H 0 -9.548 2.388 3.189 22 M_NPX_00001 H3 H 0 -6.508 0.750 -1.454 23 M_NPX_00001 H7 H 0 -4.095 0.956 -1.036 24 M_NPX_00001 H13 H 0 -4.961 2.944 3.115 25 M_NPX_00001 H9 H 0 -1.843 0.557 -0.347 26 M_NPX_00001 H11 H 0 -2.766 2.530 2.448 27 M_NPX_00001 H101 H 0 -0.757 3.039 0.346 28 M_NPX_00001 H102 H 0 -1.644 2.938 -0.917 29 M_NPX_00001 H103 H 0 -0.310 2.161 -0.834 30 M_NPX_00001 H H 0 -1.214 -0.525 2.748 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NPX_00001 C1 O2 SING 1 M_NPX_00001 C1 C2 SING 2 M_NPX_00001 C1 C6 DOUB 3 M_NPX_00001 O2 C12 SING 4 M_NPX_00001 C2 C3 DOUB 5 M_NPX_00001 C3 C4 SING 6 M_NPX_00001 C4 C5 DOUB 7 M_NPX_00001 C4 C7 SING 8 M_NPX_00001 C5 C6 SING 9 M_NPX_00001 C5 C13 SING 10 M_NPX_00001 C7 C8 DOUB 11 M_NPX_00001 C8 C9 SING 12 M_NPX_00001 C8 C11 SING 13 M_NPX_00001 C9 C10 SING 14 M_NPX_00001 C9 C15 SING 15 M_NPX_00001 C13 C11 DOUB 16 M_NPX_00001 O C15 SING 17 M_NPX_00001 OXT C15 DOUB 18 M_NPX_00001 C2 H2 SING 19 M_NPX_00001 C6 H6 SING 20 M_NPX_00001 C12 H121 SING 21 M_NPX_00001 C12 H122 SING 22 M_NPX_00001 C12 H123 SING 23 M_NPX_00001 C3 H3 SING 24 M_NPX_00001 C7 H7 SING 25 M_NPX_00001 C13 H13 SING 26 M_NPX_00001 C9 H9 SING 27 M_NPX_00001 C11 H11 SING 28 M_NPX_00001 C10 H101 SING 29 M_NPX_00001 C10 H102 SING 30 M_NPX_00001 C10 H103 SING 31 M_NPX_00001 O H SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NPX_00001 SMILES 'CC(c1ccc2cc(ccc2c1)OC)C(=O)O' M_NPX_00001 SMILES_CANONICAL 'C[C@H](c1ccc2cc(ccc2c1)OC)C(=O)O' M_NPX_00001 InChI ;InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1 ; M_NPX_00001 InChIKey CMWTZPSULFXXJA-SECBINFHSA-N # _pdbx_chem_comp_model_audit.model_id M_NPX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NPY_00001 # _pdbx_chem_comp_model.id M_NPY_00001 _pdbx_chem_comp_model.comp_id NPY # _pdbx_chem_comp_model_reference.model_id M_NPY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GAHCOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NPY_00001 experiment_temperature 295.0 M_NPY_00001 publication_doi 10.1021/om00094a021 M_NPY_00001 r_factor 2.29 M_NPY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NPY_00001 C1 C 0 5.057 6.089 -0.271 1 M_NPY_00001 C2 C 0 4.517 6.616 0.857 2 M_NPY_00001 C3 C 0 3.914 5.794 1.808 3 M_NPY_00001 C4 C 0 3.868 4.458 1.641 4 M_NPY_00001 C4A C 0 4.410 3.862 0.490 5 M_NPY_00001 C5 C 0 4.371 2.454 0.271 6 M_NPY_00001 C6 C 0 4.911 1.926 -0.857 7 M_NPY_00001 C7 C 0 5.514 2.749 -1.808 8 M_NPY_00001 C8 C 0 5.560 4.085 -1.641 9 M_NPY_00001 C8A C 0 5.018 4.681 -0.490 10 M_NPY_00001 H11 H 0 5.428 6.630 -0.902 11 M_NPY_00001 H2 H 0 4.507 7.551 1.003 12 M_NPY_00001 H3 H 0 3.565 6.174 2.540 13 M_NPY_00001 H4 H 0 3.474 3.867 2.273 14 M_NPY_00001 H5 H 0 4.000 1.913 0.902 15 M_NPY_00001 H6 H 0 4.921 0.992 -1.003 16 M_NPY_00001 H7 H 0 5.862 2.369 -2.540 17 M_NPY_00001 H8 H 0 5.953 4.675 -2.273 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NPY_00001 C1 C2 DOUB 1 M_NPY_00001 C1 C8A SING 2 M_NPY_00001 C1 H11 SING 3 M_NPY_00001 C2 C3 SING 4 M_NPY_00001 C2 H2 SING 5 M_NPY_00001 C3 C4 DOUB 6 M_NPY_00001 C3 H3 SING 7 M_NPY_00001 C4 C4A SING 8 M_NPY_00001 C4 H4 SING 9 M_NPY_00001 C4A C5 SING 10 M_NPY_00001 C4A C8A DOUB 11 M_NPY_00001 C5 C6 DOUB 12 M_NPY_00001 C5 H5 SING 13 M_NPY_00001 C6 C7 SING 14 M_NPY_00001 C6 H6 SING 15 M_NPY_00001 C7 C8 DOUB 16 M_NPY_00001 C7 H7 SING 17 M_NPY_00001 C8 C8A SING 18 M_NPY_00001 C8 H8 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NPY_00001 SMILES c1ccc2ccccc2c1 M_NPY_00001 SMILES_CANONICAL c1ccc2ccccc2c1 M_NPY_00001 InChI 'InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H' M_NPY_00001 InChIKey UFWIBTONFRDIAS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NPY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NQ_00001 # _pdbx_chem_comp_model.id M_NQ_00001 _pdbx_chem_comp_model.comp_id NQ # _pdbx_chem_comp_model_reference.model_id M_NQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TELYAK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NQ_00001 experiment_temperature 295.0 M_NQ_00001 publication_doi 10.1107/S0108270196007664 M_NQ_00001 r_factor 4.24 M_NQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NQ_00001 OAB O 0 3.889 1.160 5.071 1 M_NQ_00001 CAK C 0 3.542 1.455 6.188 2 M_NQ_00001 CAM C 0 3.682 2.809 6.755 3 M_NQ_00001 CAG C 0 4.259 3.816 6.005 4 M_NQ_00001 CAE C 0 4.349 5.101 6.512 5 M_NQ_00001 CAD C 0 3.864 5.373 7.771 6 M_NQ_00001 CAF C 0 3.310 4.369 8.543 7 M_NQ_00001 CAL C 0 3.221 3.077 8.043 8 M_NQ_00001 CAJ C 0 2.666 1.985 8.892 9 M_NQ_00001 OAA O 0 2.332 2.220 10.050 10 M_NQ_00001 CAH C 0 2.540 0.660 8.317 11 M_NQ_00001 CAI C 0 2.926 0.409 7.061 12 M_NQ_00001 OAC O 0 2.776 -0.796 6.509 13 M_NQ_00001 HAG H 0 4.588 3.631 5.155 14 M_NQ_00001 HAE H 0 4.736 5.778 6.004 15 M_NQ_00001 HAD H 0 3.910 6.239 8.105 16 M_NQ_00001 HAF H 0 2.996 4.559 9.398 17 M_NQ_00001 HAH H 0 2.184 -0.029 8.831 18 M_NQ_00001 HAC H 0 3.060 -0.781 5.739 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NQ_00001 OAB CAK DOUB 1 M_NQ_00001 CAK CAM SING 2 M_NQ_00001 CAK CAI SING 3 M_NQ_00001 CAM CAG SING 4 M_NQ_00001 CAM CAL DOUB 5 M_NQ_00001 CAG CAE DOUB 6 M_NQ_00001 CAG HAG SING 7 M_NQ_00001 CAE CAD SING 8 M_NQ_00001 CAE HAE SING 9 M_NQ_00001 CAD CAF DOUB 10 M_NQ_00001 CAD HAD SING 11 M_NQ_00001 CAF CAL SING 12 M_NQ_00001 CAF HAF SING 13 M_NQ_00001 CAL CAJ SING 14 M_NQ_00001 CAJ OAA DOUB 15 M_NQ_00001 CAJ CAH SING 16 M_NQ_00001 CAH CAI DOUB 17 M_NQ_00001 CAH HAH SING 18 M_NQ_00001 CAI OAC SING 19 M_NQ_00001 OAC HAC SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NQ_00001 SMILES 'c1ccc2c(c1)C(=O)C=C(C2=O)O' M_NQ_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)C=C(C2=O)O' M_NQ_00001 InChI 'InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H' M_NQ_00001 InChIKey CSFWPUWCSPOLJW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NRH_00001 # _pdbx_chem_comp_model.id M_NRH_00001 _pdbx_chem_comp_model.comp_id NRH # _pdbx_chem_comp_model_reference.model_id M_NRH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZRNY02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NRH_00001 experiment_temperature 110.0 M_NRH_00001 publication_doi 10.1107/S0108270111021706 M_NRH_00001 r_factor 3.77 M_NRH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NRH_00001 C5 C 0 3.122 1.730 9.419 1 M_NRH_00001 C6 C 0 2.724 0.812 10.370 2 M_NRH_00001 N1 N 0 1.534 0.850 11.022 3 M_NRH_00001 C2 C 0 0.690 1.857 10.736 4 M_NRH_00001 C4 C 0 2.251 2.770 9.111 5 M_NRH_00001 C9 C 0 2.252 3.867 8.166 6 M_NRH_00001 C10 C 0 3.155 4.330 7.212 7 M_NRH_00001 C11 C 0 2.812 5.432 6.444 8 M_NRH_00001 C3 C 0 1.013 2.825 9.795 9 M_NRH_00001 N7 N 0 0.273 3.888 9.320 10 M_NRH_00001 C8 C 0 1.014 4.525 8.330 11 M_NRH_00001 C13 C 0 0.669 5.634 7.568 12 M_NRH_00001 C12 C 0 1.572 6.071 6.630 13 M_NRH_00001 H1 H 0 3.965 1.654 8.988 14 M_NRH_00001 H2 H 0 3.323 0.107 10.583 15 M_NRH_00001 H3 H 0 -0.145 1.908 11.187 16 M_NRH_00001 H4 H 0 3.992 3.897 7.089 17 M_NRH_00001 H5 H 0 3.418 5.757 5.788 18 M_NRH_00001 H6 H 0 -0.542 4.284 9.759 19 M_NRH_00001 H7 H 0 -0.163 6.076 7.691 20 M_NRH_00001 H8 H 0 1.354 6.824 6.095 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NRH_00001 C13 C12 DOUB 1 M_NRH_00001 C13 C8 SING 2 M_NRH_00001 C12 C11 SING 3 M_NRH_00001 C8 N7 SING 4 M_NRH_00001 C8 C9 DOUB 5 M_NRH_00001 N7 C3 SING 6 M_NRH_00001 C11 C10 DOUB 7 M_NRH_00001 C3 C2 SING 8 M_NRH_00001 C3 C4 DOUB 9 M_NRH_00001 C9 C10 SING 10 M_NRH_00001 C9 C4 SING 11 M_NRH_00001 C2 N1 DOUB 12 M_NRH_00001 C4 C5 SING 13 M_NRH_00001 N1 C6 SING 14 M_NRH_00001 C5 C6 DOUB 15 M_NRH_00001 C5 H1 SING 16 M_NRH_00001 C6 H2 SING 17 M_NRH_00001 C2 H3 SING 18 M_NRH_00001 C10 H4 SING 19 M_NRH_00001 C11 H5 SING 20 M_NRH_00001 N7 H6 SING 21 M_NRH_00001 C13 H7 SING 22 M_NRH_00001 C12 H8 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NRH_00001 SMILES 'c1ccc2c(c1)c3ccncc3[nH]2' M_NRH_00001 SMILES_CANONICAL 'c1ccc2c(c1)c3ccncc3[nH]2' M_NRH_00001 InChI 'InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H' M_NRH_00001 InChIKey AIFRHYZBTHREPW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NRH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NSA_00001 # _pdbx_chem_comp_model.id M_NSA_00001 _pdbx_chem_comp_model.comp_id NSA # _pdbx_chem_comp_model_reference.model_id M_NSA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NUZBUF01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NSA_00001 experiment_temperature 298.0 M_NSA_00001 publication_doi None M_NSA_00001 r_factor 3.6 M_NSA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NSA_00001 CL1 CL 0 1.587 0.422 0.545 1 M_NSA_00001 CL2 CL 0 4.245 0.867 1.634 2 M_NSA_00001 C1 C 0 2.967 1.525 0.611 3 M_NSA_00001 C2 C 0 2.483 2.855 1.188 4 M_NSA_00001 O1 O 0 2.185 2.958 2.372 5 M_NSA_00001 C5 C 0 2.075 7.481 -0.150 6 M_NSA_00001 C6 C 0 1.136 7.797 0.809 7 M_NSA_00001 C7 C 0 0.629 6.814 1.615 8 M_NSA_00001 C8 C 0 1.036 5.498 1.477 9 M_NSA_00001 N1 N 0 2.421 3.839 0.285 10 M_NSA_00001 C4 C 0 2.506 6.175 -0.307 11 M_NSA_00001 C3 C 0 1.985 5.177 0.511 12 M_NSA_00001 H1 H 0 3.314 1.668 -0.294 13 M_NSA_00001 H5 H 0 2.422 8.150 -0.696 14 M_NSA_00001 H6 H 0 0.848 8.676 0.908 15 M_NSA_00001 H7 H 0 0.001 7.033 2.265 16 M_NSA_00001 H8 H 0 0.681 4.835 2.025 17 M_NSA_00001 HN1 H 0 2.624 3.642 -0.457 18 M_NSA_00001 H4 H 0 3.140 5.966 -0.954 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NSA_00001 CL1 C1 SING 1 M_NSA_00001 CL2 C1 SING 2 M_NSA_00001 C1 C2 SING 3 M_NSA_00001 C1 H1 SING 4 M_NSA_00001 C2 O1 DOUB 5 M_NSA_00001 C2 N1 SING 6 M_NSA_00001 C5 C6 DOUB 7 M_NSA_00001 C5 C4 SING 8 M_NSA_00001 C5 H5 SING 9 M_NSA_00001 C6 C7 SING 10 M_NSA_00001 C6 H6 SING 11 M_NSA_00001 C7 C8 DOUB 12 M_NSA_00001 C7 H7 SING 13 M_NSA_00001 C8 C3 SING 14 M_NSA_00001 C8 H8 SING 15 M_NSA_00001 N1 C3 SING 16 M_NSA_00001 N1 HN1 SING 17 M_NSA_00001 C4 C3 DOUB 18 M_NSA_00001 C4 H4 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NSA_00001 SMILES 'c1ccc(cc1)NC(=O)C(Cl)Cl' M_NSA_00001 SMILES_CANONICAL 'c1ccc(cc1)NC(=O)C(Cl)Cl' M_NSA_00001 InChI 'InChI=1S/C8H7Cl2NO/c9-7(10)8(12)11-6-4-2-1-3-5-6/h1-5,7H,(H,11,12)' M_NSA_00001 InChIKey KJSVAEGLTPBKAA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NSA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NTB_00001 # _pdbx_chem_comp_model.id M_NTB_00001 _pdbx_chem_comp_model.comp_id NTB # _pdbx_chem_comp_model_reference.model_id M_NTB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UBIPIE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NTB_00001 experiment_temperature 173.0 M_NTB_00001 publication_doi 10.1021/ic001314q M_NTB_00001 r_factor 3.25 M_NTB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NTB_00001 N N 0 2.632 -0.539 12.323 1 M_NTB_00001 C C 0 2.881 -1.512 11.242 2 M_NTB_00001 C1 C 0 3.529 -0.781 10.089 3 M_NTB_00001 C2 C 0 3.836 -2.611 11.695 4 M_NTB_00001 C3 C 0 1.558 -2.126 10.843 5 M_NTB_00001 HN1 H 0 3.249 -0.137 12.496 6 M_NTB_00001 HN2 H 0 2.143 -0.858 12.991 7 M_NTB_00001 H11 H 0 4.379 -0.394 10.384 8 M_NTB_00001 H12 H 0 2.934 -0.064 9.781 9 M_NTB_00001 H13 H 0 3.691 -1.408 9.354 10 M_NTB_00001 H21 H 0 3.453 -3.082 12.464 11 M_NTB_00001 H22 H 0 3.978 -3.246 10.961 12 M_NTB_00001 H23 H 0 4.696 -2.213 11.951 13 M_NTB_00001 H31 H 0 1.166 -2.586 11.614 14 M_NTB_00001 H32 H 0 1.701 -2.769 10.118 15 M_NTB_00001 H33 H 0 0.950 -1.422 10.537 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NTB_00001 N C SING 1 M_NTB_00001 N HN1 SING 2 M_NTB_00001 N HN2 SING 3 M_NTB_00001 C C1 SING 4 M_NTB_00001 C C2 SING 5 M_NTB_00001 C C3 SING 6 M_NTB_00001 C1 H11 SING 7 M_NTB_00001 C1 H12 SING 8 M_NTB_00001 C1 H13 SING 9 M_NTB_00001 C2 H21 SING 10 M_NTB_00001 C2 H22 SING 11 M_NTB_00001 C2 H23 SING 12 M_NTB_00001 C3 H31 SING 13 M_NTB_00001 C3 H32 SING 14 M_NTB_00001 C3 H33 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NTB_00001 SMILES 'CC(C)(C)N' M_NTB_00001 SMILES_CANONICAL 'CC(C)(C)N' M_NTB_00001 InChI 'InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3' M_NTB_00001 InChIKey YBRBMKDOPFTVDT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NTB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NTM_00001 # _pdbx_chem_comp_model.id M_NTM_00001 _pdbx_chem_comp_model.comp_id NTM # _pdbx_chem_comp_model_reference.model_id M_NTM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEHFOV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NTM_00001 experiment_temperature 293.0 M_NTM_00001 publication_doi 10.1107/S1600536806008208 M_NTM_00001 r_factor 4.33 M_NTM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NTM_00001 N1 N 0 -7.658 10.708 6.308 1 M_NTM_00001 C2 C 0 -6.426 10.330 5.777 2 M_NTM_00001 C3 C 0 -6.386 9.669 4.544 3 M_NTM_00001 C4 C 0 -7.572 9.436 3.875 4 M_NTM_00001 C5 C 0 -8.784 9.839 4.398 5 M_NTM_00001 C6 C 0 -8.818 10.470 5.615 6 M_NTM_00001 C7 C 0 -5.219 10.678 6.582 7 M_NTM_00001 O1 O 0 -5.104 10.361 7.740 8 M_NTM_00001 O2 O 0 -4.347 11.405 5.949 9 M_NTM_00001 C8 C 0 -5.113 9.119 3.995 10 M_NTM_00001 O3 O 0 -4.171 8.837 4.675 11 M_NTM_00001 O4 O 0 -5.138 8.962 2.683 12 M_NTM_00001 H4 H 0 -7.549 8.962 3.038 13 M_NTM_00001 H5 H 0 -9.586 9.637 3.909 14 M_NTM_00001 H6 H 0 -9.642 10.712 5.956 15 M_NTM_00001 HO2 H 0 -3.502 11.471 6.424 16 M_NTM_00001 HO4 H 0 -4.314 8.635 2.381 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NTM_00001 N1 C2 DOUB 1 M_NTM_00001 N1 C6 SING 2 M_NTM_00001 C2 C3 SING 3 M_NTM_00001 C2 C7 SING 4 M_NTM_00001 C3 C4 DOUB 5 M_NTM_00001 C3 C8 SING 6 M_NTM_00001 C4 C5 SING 7 M_NTM_00001 C4 H4 SING 8 M_NTM_00001 C5 C6 DOUB 9 M_NTM_00001 C5 H5 SING 10 M_NTM_00001 C6 H6 SING 11 M_NTM_00001 C7 O1 DOUB 12 M_NTM_00001 C7 O2 SING 13 M_NTM_00001 O2 HO2 SING 14 M_NTM_00001 C8 O3 DOUB 15 M_NTM_00001 C8 O4 SING 16 M_NTM_00001 O4 HO4 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NTM_00001 SMILES 'c1cc(c(nc1)C(=O)O)C(=O)O' M_NTM_00001 SMILES_CANONICAL 'c1cc(c(nc1)C(=O)O)C(=O)O' M_NTM_00001 InChI 'InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)' M_NTM_00001 InChIKey GJAWHXHKYYXBSV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NTM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NTZ_00001 # _pdbx_chem_comp_model.id M_NTZ_00001 _pdbx_chem_comp_model.comp_id NTZ # _pdbx_chem_comp_model_reference.model_id M_NTZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VOMWEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NTZ_00001 experiment_temperature 213.0 M_NTZ_00001 publication_doi 10.1002/hlca.19910740839 M_NTZ_00001 r_factor 2.87 M_NTZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NTZ_00001 C1 C 0 7.030 7.234 1.994 1 M_NTZ_00001 C2 C 0 5.748 7.752 2.592 2 M_NTZ_00001 C3 C 0 4.573 7.150 1.840 3 M_NTZ_00001 C4 C 0 4.785 7.182 0.319 4 M_NTZ_00001 C5 C 0 5.956 6.278 -0.074 5 M_NTZ_00001 C6 C 0 6.349 6.403 -1.535 6 M_NTZ_00001 N1 N 0 7.088 6.631 0.806 7 M_NTZ_00001 N17 N 0 8.366 6.316 0.533 8 M_NTZ_00001 N18 N 0 9.045 6.724 1.556 9 M_NTZ_00001 N21 N 0 8.242 7.295 2.489 10 M_NTZ_00001 O2 O 0 5.712 7.404 3.963 11 M_NTZ_00001 O3 O 0 3.418 7.887 2.208 12 M_NTZ_00001 O4 O 0 3.608 6.666 -0.267 13 M_NTZ_00001 O6 O 0 6.747 7.723 -1.846 14 M_NTZ_00001 H2 H 0 5.705 8.725 2.461 15 M_NTZ_00001 H3 H 0 4.524 6.210 2.092 16 M_NTZ_00001 H4 H 0 4.924 8.101 0.037 17 M_NTZ_00001 H5 H 0 5.665 5.367 0.086 18 M_NTZ_00001 H61 H 0 6.965 5.704 -1.735 19 M_NTZ_00001 H62 H 0 5.538 6.236 -2.043 20 M_NTZ_00001 HO2 H 0 5.570 8.101 4.345 21 M_NTZ_00001 HO3 H 0 2.790 7.459 1.969 22 M_NTZ_00001 HO4 H 0 3.472 6.995 -0.923 23 M_NTZ_00001 HO6 H 0 7.515 7.754 -1.858 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NTZ_00001 C1 C2 SING 1 M_NTZ_00001 C1 N1 SING 2 M_NTZ_00001 C1 N21 DOUB 3 M_NTZ_00001 C2 C3 SING 4 M_NTZ_00001 C2 O2 SING 5 M_NTZ_00001 C2 H2 SING 6 M_NTZ_00001 C3 C4 SING 7 M_NTZ_00001 C3 O3 SING 8 M_NTZ_00001 C3 H3 SING 9 M_NTZ_00001 C4 C5 SING 10 M_NTZ_00001 C4 O4 SING 11 M_NTZ_00001 C4 H4 SING 12 M_NTZ_00001 C5 C6 SING 13 M_NTZ_00001 C5 N1 SING 14 M_NTZ_00001 C5 H5 SING 15 M_NTZ_00001 C6 O6 SING 16 M_NTZ_00001 C6 H61 SING 17 M_NTZ_00001 C6 H62 SING 18 M_NTZ_00001 N1 N17 SING 19 M_NTZ_00001 N17 N18 DOUB 20 M_NTZ_00001 N18 N21 SING 21 M_NTZ_00001 O2 HO2 SING 22 M_NTZ_00001 O3 HO3 SING 23 M_NTZ_00001 O4 HO4 SING 24 M_NTZ_00001 O6 HO6 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NTZ_00001 SMILES 'C(C1C(C(C(c2n1nnn2)O)O)O)O' M_NTZ_00001 SMILES_CANONICAL 'C([C@@H]1[C@H]([C@@H]([C@H](c2n1nnn2)O)O)O)O' M_NTZ_00001 InChI ;InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m1/s1 ; M_NTZ_00001 InChIKey UCJXQRFJERKPOZ-SQOUGZDYSA-N # _pdbx_chem_comp_model_audit.model_id M_NTZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NU1_00001 # _pdbx_chem_comp_model.id M_NU1_00001 _pdbx_chem_comp_model.comp_id NU1 # _pdbx_chem_comp_model_reference.model_id M_NU1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UVEKEM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NU1_00001 experiment_temperature 150.0 M_NU1_00001 publication_doi 10.1248/cpb.59.447 M_NU1_00001 r_factor 3.96 M_NU1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NU1_00001 C5 C 0 0.579 10.353 3.355 1 M_NU1_00001 O5 O 0 0.522 11.601 2.929 2 M_NU1_00001 C4A C 0 1.609 9.467 2.749 3 M_NU1_00001 N4 N 0 2.388 10.003 1.742 4 M_NU1_00001 C3 C 0 3.290 9.269 1.184 5 M_NU1_00001 C9 C 0 4.197 9.710 0.152 6 M_NU1_00001 N2 N 0 3.478 7.922 1.619 7 M_NU1_00001 C1 C 0 2.694 7.304 2.598 8 M_NU1_00001 O1 O 0 2.903 6.109 2.859 9 M_NU1_00001 C8A C 0 1.683 8.117 3.129 10 M_NU1_00001 C8 C 0 0.792 7.593 4.108 11 M_NU1_00001 C7 C 0 -0.136 8.454 4.656 12 M_NU1_00001 C6 C 0 -0.228 9.764 4.279 13 M_NU1_00001 HO5 H 0 1.293 11.934 2.935 14 M_NU1_00001 H91 H 0 5.100 9.381 0.347 15 M_NU1_00001 H92 H 0 4.207 10.689 0.121 16 M_NU1_00001 H93 H 0 3.902 9.359 -0.715 17 M_NU1_00001 HN2 H 0 4.125 7.452 1.249 18 M_NU1_00001 H8 H 0 0.834 6.681 4.375 19 M_NU1_00001 H7 H 0 -0.732 8.126 5.319 20 M_NU1_00001 H6 H 0 -0.899 10.298 4.688 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NU1_00001 C5 O5 SING 1 M_NU1_00001 C5 C4A SING 2 M_NU1_00001 C5 C6 DOUB 3 M_NU1_00001 O5 HO5 SING 4 M_NU1_00001 C4A N4 SING 5 M_NU1_00001 C4A C8A DOUB 6 M_NU1_00001 N4 C3 DOUB 7 M_NU1_00001 C3 C9 SING 8 M_NU1_00001 C3 N2 SING 9 M_NU1_00001 C9 H91 SING 10 M_NU1_00001 C9 H92 SING 11 M_NU1_00001 C9 H93 SING 12 M_NU1_00001 N2 C1 SING 13 M_NU1_00001 N2 HN2 SING 14 M_NU1_00001 C1 O1 DOUB 15 M_NU1_00001 C1 C8A SING 16 M_NU1_00001 C8A C8 SING 17 M_NU1_00001 C8 C7 DOUB 18 M_NU1_00001 C8 H8 SING 19 M_NU1_00001 C7 C6 SING 20 M_NU1_00001 C7 H7 SING 21 M_NU1_00001 C6 H6 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NU1_00001 SMILES 'Cc1[nH]c(=O)c2cccc(c2n1)O' M_NU1_00001 SMILES_CANONICAL 'Cc1[nH]c(=O)c2cccc(c2n1)O' M_NU1_00001 InChI 'InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)' M_NU1_00001 InChIKey YJDAOHJWLUNFLX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NU1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NVP_00001 # _pdbx_chem_comp_model.id M_NVP_00001 _pdbx_chem_comp_model.comp_id NVP # _pdbx_chem_comp_model_reference.model_id M_NVP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PABHIJ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NVP_00001 experiment_temperature 113.0 M_NVP_00001 publication_doi 10.1021/cg070522r M_NVP_00001 r_factor 3.32 M_NVP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NVP_00001 N1 N 0 4.639 12.326 7.812 1 M_NVP_00001 CA C 0 4.592 13.569 8.559 2 M_NVP_00001 CB C 0 3.235 14.140 8.815 3 M_NVP_00001 CC C 0 4.137 14.759 7.782 4 M_NVP_00001 N3 N 0 4.405 11.232 9.872 5 M_NVP_00001 C4 C 0 4.179 10.112 10.576 6 M_NVP_00001 C5 C 0 3.944 8.882 9.997 7 M_NVP_00001 C6 C 0 3.851 8.779 8.612 8 M_NVP_00001 CD C 0 3.615 7.445 7.959 9 M_NVP_00001 C2 C 0 4.335 11.139 8.546 10 M_NVP_00001 C7 C 0 4.001 9.955 7.872 11 M_NVP_00001 N8 N 0 3.742 9.938 6.473 12 M_NVP_00001 C9 C 0 4.471 10.493 5.489 13 M_NVP_00001 OE O 0 4.179 10.329 4.295 14 M_NVP_00001 C10 C 0 5.678 11.294 5.842 15 M_NVP_00001 C15 C 0 5.724 12.211 6.906 16 M_NVP_00001 C11 C 0 6.767 11.236 4.981 17 M_NVP_00001 C12 C 0 7.854 12.067 5.186 18 M_NVP_00001 C13 C 0 7.779 12.966 6.231 19 M_NVP_00001 N14 N 0 6.751 13.049 7.089 20 M_NVP_00001 HCA H 0 5.293 13.714 9.258 21 M_NVP_00001 HCB1 H 0 3.093 14.634 9.661 22 M_NVP_00001 HCB2 H 0 2.451 13.627 8.496 23 M_NVP_00001 HCC1 H 0 4.550 15.633 7.994 24 M_NVP_00001 HCC2 H 0 3.907 14.626 6.828 25 M_NVP_00001 HC4 H 0 4.181 10.169 11.524 26 M_NVP_00001 HC5 H 0 3.845 8.109 10.540 27 M_NVP_00001 HCD1 H 0 3.349 6.791 8.639 28 M_NVP_00001 HCD2 H 0 2.903 7.529 7.291 29 M_NVP_00001 HCD3 H 0 4.438 7.144 7.522 30 M_NVP_00001 HN8 H 0 3.015 9.512 6.221 31 M_NVP_00001 H11 H 0 6.766 10.627 4.253 32 M_NVP_00001 H12 H 0 8.622 12.020 4.628 33 M_NVP_00001 H13 H 0 8.505 13.568 6.352 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NVP_00001 N1 CA SING 1 M_NVP_00001 N1 C2 SING 2 M_NVP_00001 N1 C15 SING 3 M_NVP_00001 CA CB SING 4 M_NVP_00001 CA CC SING 5 M_NVP_00001 CA HCA SING 6 M_NVP_00001 CB CC SING 7 M_NVP_00001 CB HCB1 SING 8 M_NVP_00001 CB HCB2 SING 9 M_NVP_00001 CC HCC1 SING 10 M_NVP_00001 CC HCC2 SING 11 M_NVP_00001 N3 C4 DOUB 12 M_NVP_00001 N3 C2 SING 13 M_NVP_00001 C4 C5 SING 14 M_NVP_00001 C4 HC4 SING 15 M_NVP_00001 C5 C6 DOUB 16 M_NVP_00001 C5 HC5 SING 17 M_NVP_00001 C6 CD SING 18 M_NVP_00001 C6 C7 SING 19 M_NVP_00001 CD HCD1 SING 20 M_NVP_00001 CD HCD2 SING 21 M_NVP_00001 CD HCD3 SING 22 M_NVP_00001 C2 C7 DOUB 23 M_NVP_00001 C7 N8 SING 24 M_NVP_00001 N8 C9 SING 25 M_NVP_00001 N8 HN8 SING 26 M_NVP_00001 C9 OE DOUB 27 M_NVP_00001 C9 C10 SING 28 M_NVP_00001 C10 C15 DOUB 29 M_NVP_00001 C10 C11 SING 30 M_NVP_00001 C15 N14 SING 31 M_NVP_00001 C11 C12 DOUB 32 M_NVP_00001 C11 H11 SING 33 M_NVP_00001 C12 C13 SING 34 M_NVP_00001 C12 H12 SING 35 M_NVP_00001 C13 N14 DOUB 36 M_NVP_00001 C13 H13 SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NVP_00001 SMILES 'Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4' M_NVP_00001 SMILES_CANONICAL 'Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4' M_NVP_00001 InChI ;InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) ; M_NVP_00001 InChIKey NQDJXKOVJZTUJA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_NVP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_NYT_00001 # _pdbx_chem_comp_model.id M_NYT_00001 _pdbx_chem_comp_model.comp_id NYT # _pdbx_chem_comp_model_reference.model_id M_NYT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEKHES01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NYT_00001 experiment_temperature 121.0 M_NYT_00001 publication_doi '10.1016/0008-6215(93)84239-3' M_NYT_00001 r_factor 4.8 M_NYT_00001 all_atoms_have_sites Y M_NYT_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NYT_00001 C1 C 0 10.590 13.391 9.856 1 M_NYT_00001 O1 O 0 10.351 12.009 9.951 2 M_NYT_00001 C2 C 0 11.951 13.623 9.169 3 M_NYT_00001 O2 O 0 11.971 13.013 7.870 4 M_NYT_00001 C3 C 0 13.101 13.140 10.003 5 M_NYT_00001 O3 O 0 14.312 13.505 9.344 6 M_NYT_00001 C4 C 0 13.018 13.718 11.406 7 M_NYT_00001 O4 O 0 14.025 13.063 12.170 8 M_NYT_00001 C5 C 0 11.628 13.449 12.011 9 M_NYT_00001 O5 O 0 10.609 13.991 11.143 10 M_NYT_00001 C6 C 0 11.434 14.115 13.359 11 M_NYT_00001 O6 O 0 11.588 15.518 13.201 12 M_NYT_00001 C11 C 0 9.090 10.990 8.238 13 M_NYT_00001 O11 O 0 7.801 10.415 7.926 14 M_NYT_00001 C12 C 0 6.335 8.706 7.314 15 M_NYT_00001 O12 O 0 5.610 9.589 6.434 16 M_NYT_00001 C13 C 0 3.804 10.200 7.889 17 M_NYT_00001 O13 O 0 2.363 10.350 7.947 18 M_NYT_00001 C21 C 0 9.021 11.519 9.649 19 M_NYT_00001 O21 O 0 8.058 12.554 9.707 20 M_NYT_00001 C22 C 0 7.796 9.150 7.323 21 M_NYT_00001 O22 O 0 8.510 8.212 8.117 22 M_NYT_00001 C23 C 0 4.189 9.539 6.555 23 M_NYT_00001 O23 O 0 3.720 8.205 6.569 24 M_NYT_00001 C31 C 0 8.623 10.537 10.752 25 M_NYT_00001 O31 O 0 9.682 9.745 11.236 26 M_NYT_00001 C32 C 0 8.468 9.080 5.903 27 M_NYT_00001 O32 O 0 8.723 10.343 5.296 28 M_NYT_00001 C33 C 0 3.618 10.151 5.268 29 M_NYT_00001 O33 O 0 4.227 11.317 4.774 30 M_NYT_00001 C41 C 0 8.026 11.462 11.797 31 M_NYT_00001 O41 O 0 7.200 10.821 12.761 32 M_NYT_00001 C42 C 0 9.738 8.316 6.136 33 M_NYT_00001 O42 O 0 10.261 7.673 4.993 34 M_NYT_00001 C43 C 0 3.778 8.981 4.316 35 M_NYT_00001 O43 O 0 2.924 9.161 3.175 36 M_NYT_00001 C51 C 0 7.277 12.484 10.938 37 M_NYT_00001 C52 C 0 9.328 7.388 7.270 38 M_NYT_00001 C53 C 0 3.383 7.816 5.189 39 M_NYT_00001 C61 C 0 7.143 13.840 11.548 40 M_NYT_00001 O61 O 0 6.303 14.642 10.708 41 M_NYT_00001 C62 C 0 10.486 6.833 8.054 42 M_NYT_00001 O62 O 0 10.063 5.974 9.097 43 M_NYT_00001 C63 C 0 4.021 6.488 4.895 44 M_NYT_00001 O63 O 0 5.464 6.503 5.016 45 M_NYT_00001 H1 H 0 9.911 13.790 9.404 46 M_NYT_00001 H2 H 0 11.932 14.627 9.009 47 M_NYT_00001 HO2 H 0 11.678 12.331 7.938 48 M_NYT_00001 H3 H 0 13.029 12.088 10.103 49 M_NYT_00001 HO3 H 0 14.776 13.884 9.847 50 M_NYT_00001 H4 H 0 13.171 14.789 11.383 51 M_NYT_00001 HO4 H 0 14.298 13.519 12.803 52 M_NYT_00001 H5 H 0 11.333 12.425 12.105 53 M_NYT_00001 H6 H 0 12.084 13.790 14.037 54 M_NYT_00001 H6A H 0 10.531 13.884 13.618 55 M_NYT_00001 HO6 H 0 11.607 15.910 14.153 56 M_NYT_00001 H11 H 0 9.251 11.764 7.705 57 M_NYT_00001 H11A H 0 9.759 10.251 8.333 58 M_NYT_00001 H12 H 0 6.134 7.577 6.983 59 M_NYT_00001 H12A H 0 5.941 8.779 8.264 60 M_NYT_00001 H13 H 0 4.468 11.102 8.054 61 M_NYT_00001 H13A H 0 4.164 9.508 8.752 62 M_NYT_00001 HO13 H 0 2.244 10.156 8.729 63 M_NYT_00001 H31 H 0 7.901 9.927 10.452 64 M_NYT_00001 HO31 H 0 9.627 8.901 11.290 65 M_NYT_00001 H32 H 0 8.012 8.657 5.238 66 M_NYT_00001 HO32 H 0 7.840 10.535 4.888 67 M_NYT_00001 H33 H 0 2.661 10.319 5.400 68 M_NYT_00001 HO33 H 0 4.275 11.804 5.447 69 M_NYT_00001 H41 H 0 8.713 11.831 12.291 70 M_NYT_00001 HO41 H 0 6.479 10.562 12.500 71 M_NYT_00001 H42 H 0 10.338 9.090 6.448 72 M_NYT_00001 HO42 H 0 9.810 7.293 4.772 73 M_NYT_00001 H43 H 0 4.813 8.873 4.143 74 M_NYT_00001 HO43 H 0 3.372 8.819 2.281 75 M_NYT_00001 H51 H 0 6.327 12.020 10.754 76 M_NYT_00001 H52 H 0 8.906 6.672 6.914 77 M_NYT_00001 H53 H 0 2.315 7.780 5.005 78 M_NYT_00001 H61 H 0 6.692 13.790 12.477 79 M_NYT_00001 H61A H 0 8.114 14.222 11.639 80 M_NYT_00001 HO61 H 0 5.991 15.181 11.336 81 M_NYT_00001 H62 H 0 10.937 6.294 7.472 82 M_NYT_00001 H62A H 0 10.825 7.685 8.450 83 M_NYT_00001 HO62 H 0 9.942 5.159 9.009 84 M_NYT_00001 H63 H 0 3.727 5.605 5.750 85 M_NYT_00001 H63A H 0 3.818 6.348 3.818 86 M_NYT_00001 HO63 H 0 5.565 6.956 4.074 87 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NYT_00001 C1 O1 SING 1 M_NYT_00001 C1 C2 SING 2 M_NYT_00001 C1 O5 SING 3 M_NYT_00001 O1 C21 SING 4 M_NYT_00001 C2 O2 SING 5 M_NYT_00001 C2 C3 SING 6 M_NYT_00001 C3 O3 SING 7 M_NYT_00001 C3 C4 SING 8 M_NYT_00001 C4 O4 SING 9 M_NYT_00001 C4 C5 SING 10 M_NYT_00001 C5 O5 SING 11 M_NYT_00001 C5 C6 SING 12 M_NYT_00001 C6 O6 SING 13 M_NYT_00001 C11 O11 SING 14 M_NYT_00001 C11 C21 SING 15 M_NYT_00001 O11 C22 SING 16 M_NYT_00001 C12 O12 SING 17 M_NYT_00001 C12 C22 SING 18 M_NYT_00001 O12 C23 SING 19 M_NYT_00001 C13 O13 SING 20 M_NYT_00001 C13 C23 SING 21 M_NYT_00001 C21 O21 SING 22 M_NYT_00001 C21 C31 SING 23 M_NYT_00001 O21 C51 SING 24 M_NYT_00001 C22 O22 SING 25 M_NYT_00001 C22 C32 SING 26 M_NYT_00001 O22 C52 SING 27 M_NYT_00001 C23 O23 SING 28 M_NYT_00001 C23 C33 SING 29 M_NYT_00001 O23 C53 SING 30 M_NYT_00001 C31 O31 SING 31 M_NYT_00001 C31 C41 SING 32 M_NYT_00001 C32 O32 SING 33 M_NYT_00001 C32 C42 SING 34 M_NYT_00001 C33 O33 SING 35 M_NYT_00001 C33 C43 SING 36 M_NYT_00001 C41 O41 SING 37 M_NYT_00001 C41 C51 SING 38 M_NYT_00001 C42 O42 SING 39 M_NYT_00001 C42 C52 SING 40 M_NYT_00001 C43 O43 SING 41 M_NYT_00001 C43 C53 SING 42 M_NYT_00001 C51 C61 SING 43 M_NYT_00001 C52 C62 SING 44 M_NYT_00001 C53 C63 SING 45 M_NYT_00001 C61 O61 SING 46 M_NYT_00001 C62 O62 SING 47 M_NYT_00001 C63 O63 SING 48 M_NYT_00001 C1 H1 SING 49 M_NYT_00001 C2 H2 SING 50 M_NYT_00001 O2 HO2 SING 51 M_NYT_00001 C3 H3 SING 52 M_NYT_00001 O3 HO3 SING 53 M_NYT_00001 C4 H4 SING 54 M_NYT_00001 O4 HO4 SING 55 M_NYT_00001 C5 H5 SING 56 M_NYT_00001 C6 H6 SING 57 M_NYT_00001 C6 H6A SING 58 M_NYT_00001 O6 HO6 SING 59 M_NYT_00001 C11 H11 SING 60 M_NYT_00001 C11 H11A SING 61 M_NYT_00001 C12 H12 SING 62 M_NYT_00001 C12 H12A SING 63 M_NYT_00001 C13 H13 SING 64 M_NYT_00001 C13 H13A SING 65 M_NYT_00001 O13 HO13 SING 66 M_NYT_00001 C31 H31 SING 67 M_NYT_00001 O31 HO31 SING 68 M_NYT_00001 C32 H32 SING 69 M_NYT_00001 O32 HO32 SING 70 M_NYT_00001 C33 H33 SING 71 M_NYT_00001 O33 HO33 SING 72 M_NYT_00001 C41 H41 SING 73 M_NYT_00001 O41 HO41 SING 74 M_NYT_00001 C42 H42 SING 75 M_NYT_00001 O42 HO42 SING 76 M_NYT_00001 C43 H43 SING 77 M_NYT_00001 O43 HO43 SING 78 M_NYT_00001 C51 H51 SING 79 M_NYT_00001 C52 H52 SING 80 M_NYT_00001 C53 H53 SING 81 M_NYT_00001 C61 H61 SING 82 M_NYT_00001 C61 H61A SING 83 M_NYT_00001 O61 HO61 SING 84 M_NYT_00001 C62 H62 SING 85 M_NYT_00001 C62 H62A SING 86 M_NYT_00001 O62 HO62 SING 87 M_NYT_00001 C63 H63 SING 88 M_NYT_00001 C63 H63A SING 89 M_NYT_00001 O63 HO63 SING 90 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NYT_00001 SMILES ;C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)O)O)O)O ; M_NYT_00001 SMILES_CANONICAL ;C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O ; M_NYT_00001 InChI ;InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 ; M_NYT_00001 InChIKey FLDFNEBHEXLZRX-DLQNOBSRSA-N # _pdbx_chem_comp_model_audit.model_id M_NYT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_O4B_00001 # _pdbx_chem_comp_model.id M_O4B_00001 _pdbx_chem_comp_model.comp_id O4B # _pdbx_chem_comp_model_reference.model_id M_O4B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SOHSEP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_O4B_00001 experiment_temperature 100.0 M_O4B_00001 publication_doi 10.1016/j.molstruc.2014.04.010 M_O4B_00001 r_factor 1.35 M_O4B_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_O4B_00001 CAA C 0 4.113 9.176 3.787 1 M_O4B_00001 OAM O 0 3.145 8.139 3.849 2 M_O4B_00001 CAC C 0 2.292 8.142 2.698 3 M_O4B_00001 CAD C 0 1.365 6.968 2.788 4 M_O4B_00001 OAO O 0 2.125 5.786 2.609 5 M_O4B_00001 CAG C 0 1.365 4.604 2.788 6 M_O4B_00001 CAH C 0 2.292 3.429 2.698 7 M_O4B_00001 OAQ O 0 3.145 3.433 3.849 8 M_O4B_00001 CAK C 0 4.113 2.396 3.787 9 M_O4B_00001 CAL C 0 4.925 2.396 5.054 10 M_O4B_00001 OAR O 0 5.893 3.433 4.991 11 M_O4B_00001 CAJ C 0 6.746 3.429 6.142 12 M_O4B_00001 CAI C 0 7.673 4.604 6.052 13 M_O4B_00001 OAP O 0 6.913 5.786 6.232 14 M_O4B_00001 CAF C 0 7.673 6.968 6.052 15 M_O4B_00001 CAE C 0 6.746 8.142 6.142 16 M_O4B_00001 OAN O 0 5.893 8.139 4.991 17 M_O4B_00001 CAB C 0 4.925 9.176 5.054 18 M_O4B_00001 HAA1 H 0 4.706 9.034 3.007 19 M_O4B_00001 HAA2 H 0 3.662 10.050 3.678 20 M_O4B_00001 HAB1 H 0 4.332 9.034 5.833 21 M_O4B_00001 HAB2 H 0 5.376 10.050 5.163 22 M_O4B_00001 HAC1 H 0 2.837 8.082 1.873 23 M_O4B_00001 HAC2 H 0 1.770 8.983 2.666 24 M_O4B_00001 HAD1 H 0 0.920 6.955 3.672 25 M_O4B_00001 HAD2 H 0 0.667 7.032 2.089 26 M_O4B_00001 HAG1 H 0 0.920 4.617 3.672 27 M_O4B_00001 HAG2 H 0 0.667 4.540 2.089 28 M_O4B_00001 HAH1 H 0 2.837 3.490 1.873 29 M_O4B_00001 HAH2 H 0 1.770 2.589 2.666 30 M_O4B_00001 HAK1 H 0 3.662 1.522 3.678 31 M_O4B_00001 HAK2 H 0 4.706 2.538 3.007 32 M_O4B_00001 HAL1 H 0 5.376 1.522 5.163 33 M_O4B_00001 HAL2 H 0 4.332 2.538 5.833 34 M_O4B_00001 HAJ1 H 0 7.268 2.589 6.174 35 M_O4B_00001 HAJ2 H 0 6.201 3.490 6.967 36 M_O4B_00001 HAI1 H 0 8.371 4.540 6.752 37 M_O4B_00001 HAI2 H 0 8.118 4.617 5.168 38 M_O4B_00001 HAF1 H 0 8.371 7.032 6.752 39 M_O4B_00001 HAF2 H 0 8.118 6.955 5.168 40 M_O4B_00001 HAE1 H 0 7.268 8.983 6.174 41 M_O4B_00001 HAE2 H 0 6.201 8.082 6.967 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_O4B_00001 CAA OAM SING 1 M_O4B_00001 CAA CAB SING 2 M_O4B_00001 OAM CAC SING 3 M_O4B_00001 CAC CAD SING 4 M_O4B_00001 CAD OAO SING 5 M_O4B_00001 OAO CAG SING 6 M_O4B_00001 CAG CAH SING 7 M_O4B_00001 CAH OAQ SING 8 M_O4B_00001 OAQ CAK SING 9 M_O4B_00001 CAK CAL SING 10 M_O4B_00001 CAL OAR SING 11 M_O4B_00001 OAR CAJ SING 12 M_O4B_00001 CAJ CAI SING 13 M_O4B_00001 CAI OAP SING 14 M_O4B_00001 OAP CAF SING 15 M_O4B_00001 CAF CAE SING 16 M_O4B_00001 CAE OAN SING 17 M_O4B_00001 OAN CAB SING 18 M_O4B_00001 CAA HAA1 SING 19 M_O4B_00001 CAA HAA2 SING 20 M_O4B_00001 CAB HAB1 SING 21 M_O4B_00001 CAB HAB2 SING 22 M_O4B_00001 CAC HAC1 SING 23 M_O4B_00001 CAC HAC2 SING 24 M_O4B_00001 CAD HAD1 SING 25 M_O4B_00001 CAD HAD2 SING 26 M_O4B_00001 CAG HAG1 SING 27 M_O4B_00001 CAG HAG2 SING 28 M_O4B_00001 CAH HAH1 SING 29 M_O4B_00001 CAH HAH2 SING 30 M_O4B_00001 CAK HAK1 SING 31 M_O4B_00001 CAK HAK2 SING 32 M_O4B_00001 CAL HAL1 SING 33 M_O4B_00001 CAL HAL2 SING 34 M_O4B_00001 CAJ HAJ1 SING 35 M_O4B_00001 CAJ HAJ2 SING 36 M_O4B_00001 CAI HAI1 SING 37 M_O4B_00001 CAI HAI2 SING 38 M_O4B_00001 CAF HAF1 SING 39 M_O4B_00001 CAF HAF2 SING 40 M_O4B_00001 CAE HAE1 SING 41 M_O4B_00001 CAE HAE2 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_O4B_00001 SMILES C1COCCOCCOCCOCCOCCO1 M_O4B_00001 SMILES_CANONICAL C1COCCOCCOCCOCCOCCO1 M_O4B_00001 InChI InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2 M_O4B_00001 InChIKey XEZNGIUYQVAUSS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_O4B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OAK_00001 # _pdbx_chem_comp_model.id M_OAK_00001 _pdbx_chem_comp_model.comp_id OAK # _pdbx_chem_comp_model_reference.model_id M_OAK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PUVQUS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OAK_00001 experiment_temperature 295.0 M_OAK_00001 publication_doi 10.1107/S0108270198007306 M_OAK_00001 r_factor 5.5 M_OAK_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OAK_00001 C9 C 0 0.752 0.751 0.349 1 M_OAK_00001 C10 C 0 0.804 0.272 -0.954 2 M_OAK_00001 C11 C 0 -0.216 -0.526 -1.436 3 M_OAK_00001 C12 C 0 -1.270 -0.867 -0.622 4 M_OAK_00001 C13 C 0 -1.330 -0.381 0.677 5 M_OAK_00001 C8 C 0 -0.321 0.431 1.172 6 M_OAK_00001 C7 C 0 -0.489 0.993 2.539 7 M_OAK_00001 O7 O 0 -1.594 0.962 3.100 8 M_OAK_00001 N1 N 0 0.590 1.566 3.118 9 M_OAK_00001 C1 C 0 0.485 2.338 4.323 10 M_OAK_00001 O5 O 0 0.252 3.684 3.934 11 M_OAK_00001 C5 C 0 -0.002 4.548 5.042 12 M_OAK_00001 C6 C 0 -0.290 5.913 4.500 13 M_OAK_00001 O6 O 0 0.913 6.444 3.888 14 M_OAK_00001 C4 C 0 1.191 4.537 5.990 15 M_OAK_00001 O4 O 0 0.855 5.214 7.187 16 M_OAK_00001 C3 C 0 1.601 3.130 6.364 17 M_OAK_00001 O3 O 0 2.839 3.163 7.083 18 M_OAK_00001 C2 C 0 1.760 2.260 5.142 19 M_OAK_00001 O2 O 0 2.281 0.947 5.351 20 M_OAK_00001 H9 H 0 1.439 1.289 0.672 21 M_OAK_00001 H10 H 0 1.525 0.488 -1.502 22 M_OAK_00001 H11 H 0 -0.189 -0.833 -2.315 23 M_OAK_00001 H12 H 0 -1.943 -1.423 -0.942 24 M_OAK_00001 H13 H 0 -2.052 -0.601 1.219 25 M_OAK_00001 HN1 H 0 1.362 1.464 2.754 26 M_OAK_00001 H1 H 0 -0.270 2.014 4.857 27 M_OAK_00001 H5 H 0 -0.792 4.224 5.522 28 M_OAK_00001 H6 H 0 -0.331 6.440 5.325 29 M_OAK_00001 H6A H 0 -1.121 5.877 3.781 30 M_OAK_00001 HO6 H 0 0.737 7.311 3.542 31 M_OAK_00001 H4 H 0 1.947 4.991 5.563 32 M_OAK_00001 HO4 H 0 0.628 5.983 7.012 33 M_OAK_00001 H3 H 0 0.910 2.742 6.942 34 M_OAK_00001 HO3 H 0 2.755 3.636 7.749 35 M_OAK_00001 H2 H 0 2.167 2.441 4.662 36 M_OAK_00001 HO2 H 0 3.075 1.000 5.871 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OAK_00001 C8 C9 DOUB 1 M_OAK_00001 C9 C10 SING 2 M_OAK_00001 C9 H9 SING 3 M_OAK_00001 C10 C11 DOUB 4 M_OAK_00001 C10 H10 SING 5 M_OAK_00001 C12 C11 SING 6 M_OAK_00001 C11 H11 SING 7 M_OAK_00001 C13 C12 DOUB 8 M_OAK_00001 C12 H12 SING 9 M_OAK_00001 C8 C13 SING 10 M_OAK_00001 C13 H13 SING 11 M_OAK_00001 C7 C8 SING 12 M_OAK_00001 N1 C7 SING 13 M_OAK_00001 C7 O7 DOUB 14 M_OAK_00001 C1 N1 SING 15 M_OAK_00001 N1 HN1 SING 16 M_OAK_00001 C2 C1 SING 17 M_OAK_00001 C1 O5 SING 18 M_OAK_00001 C1 H1 SING 19 M_OAK_00001 C5 O5 SING 20 M_OAK_00001 C4 C5 SING 21 M_OAK_00001 C5 C6 SING 22 M_OAK_00001 C5 H5 SING 23 M_OAK_00001 O6 C6 SING 24 M_OAK_00001 C6 H6 SING 25 M_OAK_00001 C6 H6A SING 26 M_OAK_00001 O6 HO6 SING 27 M_OAK_00001 O4 C4 SING 28 M_OAK_00001 C3 C4 SING 29 M_OAK_00001 C4 H4 SING 30 M_OAK_00001 O4 HO4 SING 31 M_OAK_00001 O3 C3 SING 32 M_OAK_00001 C3 C2 SING 33 M_OAK_00001 C3 H3 SING 34 M_OAK_00001 O3 HO3 SING 35 M_OAK_00001 O2 C2 SING 36 M_OAK_00001 C2 H2 SING 37 M_OAK_00001 O2 HO2 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OAK_00001 SMILES 'c1ccc(cc1)C(=O)NC2C(C(C(C(O2)CO)O)O)O' M_OAK_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O' M_OAK_00001 InChI ;InChI=1S/C13H17NO6/c15-6-8-9(16)10(17)11(18)13(20-8)14-12(19)7-4-2-1-3-5-7/h1-5,8-11,13,15-18H,6H2,(H,14,19)/t8-,9-,10+,11-,13-/m1/s1 ; M_OAK_00001 InChIKey SPYSOSUFGSNSMY-BZNQNGANSA-N # _pdbx_chem_comp_model_audit.model_id M_OAK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OBI_00001 # _pdbx_chem_comp_model.id M_OBI_00001 _pdbx_chem_comp_model.comp_id OBI # _pdbx_chem_comp_model_reference.model_id M_OBI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BERTUN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OBI_00001 experiment_temperature 295.0 M_OBI_00001 publication_doi 10.1107/S0567740882006669 M_OBI_00001 r_factor 6.0 M_OBI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OBI_00001 O3 O 0 -0.961 3.977 2.542 1 M_OBI_00001 N4 N 0 -0.940 4.266 1.194 2 M_OBI_00001 C14 C 0 -1.528 5.384 0.941 3 M_OBI_00001 C11 C 0 -1.607 5.892 -0.383 4 M_OBI_00001 C10 C 0 -1.143 5.159 -1.475 5 M_OBI_00001 C9 C 0 -1.245 5.687 -2.723 6 M_OBI_00001 C12 C 0 -2.128 7.149 -0.610 7 M_OBI_00001 C13 C 0 -2.185 7.633 -1.895 8 M_OBI_00001 N3 N 1 -1.760 6.919 -2.927 9 M_OBI_00001 C8 C 0 -1.770 7.475 -4.320 10 M_OBI_00001 O2 O 0 -2.933 8.212 -4.542 11 M_OBI_00001 C7 C 0 -4.096 7.475 -4.763 12 M_OBI_00001 N2 N 1 -4.106 6.919 -6.157 13 M_OBI_00001 C4 C 0 -3.681 7.633 -7.188 14 M_OBI_00001 C3 C 0 -3.738 7.149 -8.473 15 M_OBI_00001 C5 C 0 -4.621 5.687 -6.360 16 M_OBI_00001 C6 C 0 -4.723 5.159 -7.608 17 M_OBI_00001 C2 C 0 -4.259 5.892 -8.700 18 M_OBI_00001 C1 C 0 -4.338 5.384 -10.024 19 M_OBI_00001 N1 N 0 -4.926 4.266 -10.277 20 M_OBI_00001 O1 O 0 -4.906 3.977 -11.625 21 M_OBI_00001 HO3 H 0 -0.419 3.178 2.398 22 M_OBI_00001 H14 H 0 -1.918 5.838 1.472 23 M_OBI_00001 H10 H 0 -0.631 4.331 -1.199 24 M_OBI_00001 H9 H 0 -1.180 5.382 -3.234 25 M_OBI_00001 H12 H 0 -2.662 7.636 0.054 26 M_OBI_00001 H13 H 0 -2.425 8.320 -1.871 27 M_OBI_00001 H81 H 0 -1.066 8.066 -4.287 28 M_OBI_00001 H82 H 0 -1.802 6.686 -5.050 29 M_OBI_00001 H71 H 0 -4.064 6.686 -4.033 30 M_OBI_00001 H72 H 0 -4.800 8.066 -4.796 31 M_OBI_00001 H4 H 0 -3.441 8.320 -7.212 32 M_OBI_00001 H3 H 0 -3.204 7.636 -9.138 33 M_OBI_00001 H5 H 0 -4.686 5.382 -5.850 34 M_OBI_00001 H6 H 0 -5.235 4.331 -7.884 35 M_OBI_00001 H1 H 0 -3.948 5.838 -10.555 36 M_OBI_00001 HO1 H 0 -5.447 3.178 -11.481 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OBI_00001 O3 N4 SING 1 M_OBI_00001 O3 HO3 SING 2 M_OBI_00001 N4 C14 DOUB 3 M_OBI_00001 C14 C11 SING 4 M_OBI_00001 C14 H14 SING 5 M_OBI_00001 C11 C10 DOUB 6 M_OBI_00001 C11 C12 SING 7 M_OBI_00001 C10 C9 SING 8 M_OBI_00001 C10 H10 SING 9 M_OBI_00001 C9 N3 DOUB 10 M_OBI_00001 C9 H9 SING 11 M_OBI_00001 C12 C13 DOUB 12 M_OBI_00001 C12 H12 SING 13 M_OBI_00001 C13 N3 SING 14 M_OBI_00001 C13 H13 SING 15 M_OBI_00001 N3 C8 SING 16 M_OBI_00001 C8 O2 SING 17 M_OBI_00001 C8 H81 SING 18 M_OBI_00001 C8 H82 SING 19 M_OBI_00001 O2 C7 SING 20 M_OBI_00001 C7 N2 SING 21 M_OBI_00001 C7 H71 SING 22 M_OBI_00001 C7 H72 SING 23 M_OBI_00001 N2 C4 SING 24 M_OBI_00001 N2 C5 DOUB 25 M_OBI_00001 C4 C3 DOUB 26 M_OBI_00001 C4 H4 SING 27 M_OBI_00001 C3 C2 SING 28 M_OBI_00001 C3 H3 SING 29 M_OBI_00001 C5 C6 SING 30 M_OBI_00001 C5 H5 SING 31 M_OBI_00001 C6 C2 DOUB 32 M_OBI_00001 C6 H6 SING 33 M_OBI_00001 C2 C1 SING 34 M_OBI_00001 C1 N1 DOUB 35 M_OBI_00001 C1 H1 SING 36 M_OBI_00001 N1 O1 SING 37 M_OBI_00001 O1 HO1 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OBI_00001 SMILES 'c1c[n+](ccc1C=NO)COC[n+]2ccc(cc2)C=NO' M_OBI_00001 SMILES_CANONICAL 'c1c(cc[n+](c1)COC[n+]2ccc(cc2)/C=N/O)/C=N/O' M_OBI_00001 InChI ;InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2 ; M_OBI_00001 InChIKey HIGRLDNHDGYWQJ-UHFFFAOYSA-P # _pdbx_chem_comp_model_audit.model_id M_OBI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OBN_00001 # _pdbx_chem_comp_model.id M_OBN_00001 _pdbx_chem_comp_model.comp_id OBN # _pdbx_chem_comp_model_reference.model_id M_OBN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CALDAU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OBN_00001 experiment_temperature 295.0 M_OBN_00001 publication_doi None M_OBN_00001 r_factor 8.5 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OBN_00001 C1 C 0 -1.377 5.891 12.816 1 M_OBN_00001 C2 C 0 -1.693 6.878 11.685 2 M_OBN_00001 C3 C 0 -3.030 6.618 10.977 3 M_OBN_00001 C4 C 0 -3.173 5.136 10.580 4 M_OBN_00001 C5 C 0 -2.878 4.141 11.693 5 M_OBN_00001 C6 C 0 -2.998 2.727 11.155 6 M_OBN_00001 C7 C 0 -1.960 2.456 10.053 7 M_OBN_00001 C8 C 0 -0.548 2.723 10.537 8 M_OBN_00001 C9 C 0 -0.345 4.070 11.288 9 M_OBN_00001 C10 C 0 -1.459 4.360 12.348 10 M_OBN_00001 C11 C 0 1.105 3.984 11.838 11 M_OBN_00001 C12 C 0 2.102 3.910 10.679 12 M_OBN_00001 C13 C 0 1.963 2.688 9.815 13 M_OBN_00001 C14 C 0 0.436 2.578 9.373 14 M_OBN_00001 C15 C 0 0.327 3.633 8.271 15 M_OBN_00001 C16 C 0 1.655 3.531 7.506 16 M_OBN_00001 C17 C 0 2.680 2.940 8.463 17 M_OBN_00001 C18 C 0 2.441 1.403 10.583 18 M_OBN_00001 C19 C 0 -1.289 3.476 13.603 19 M_OBN_00001 C20 C 0 3.392 1.742 7.814 20 M_OBN_00001 C21 C 0 2.728 0.517 7.287 21 M_OBN_00001 C22 C 0 4.665 1.703 7.494 22 M_OBN_00001 C23 C 0 4.900 0.462 6.780 23 M_OBN_00001 "C1'" C 0 -5.295 7.330 11.212 24 M_OBN_00001 "C2'" C 0 -6.274 7.667 12.334 25 M_OBN_00001 "C3'" C 0 -5.936 9.029 12.946 26 M_OBN_00001 "C4'" C 0 -5.764 10.087 11.849 27 M_OBN_00001 "C5'" C 0 -4.747 9.588 10.767 28 M_OBN_00001 "C6'" C 0 -4.668 10.594 9.602 29 M_OBN_00001 O1 O 0 -2.342 6.062 13.895 30 M_OBN_00001 O3 O 0 -4.058 7.074 11.838 31 M_OBN_00001 O5 O 0 -3.928 4.259 12.696 32 M_OBN_00001 O11 O 0 1.519 5.097 12.654 33 M_OBN_00001 O14 O 0 0.285 1.257 8.767 34 M_OBN_00001 O19 O 0 -0.225 3.981 14.450 35 M_OBN_00001 O21 O 0 3.773 -0.247 6.667 36 M_OBN_00001 O23 O 0 5.963 0.032 6.296 37 M_OBN_00001 "O2'" O 0 -7.608 7.667 11.866 38 M_OBN_00001 "O3'" O 0 -6.969 9.427 13.844 39 M_OBN_00001 "O4'" O 0 -5.179 11.292 12.405 40 M_OBN_00001 "O5'" O 0 -5.209 8.340 10.251 41 M_OBN_00001 H1 H 0 -0.359 6.083 13.185 42 M_OBN_00001 H21 H 0 -0.889 6.815 10.937 43 M_OBN_00001 H22A H 0 -1.720 7.892 12.110 44 M_OBN_00001 H3 H 0 -3.041 7.213 10.052 45 M_OBN_00001 H41 H 0 -4.206 4.971 10.240 46 M_OBN_00001 H42 H 0 -2.477 4.936 9.751 47 M_OBN_00001 H61 H 0 -4.007 2.587 10.739 48 M_OBN_00001 H62 H 0 -2.840 2.016 11.979 49 M_OBN_00001 H71 H 0 -2.037 1.404 9.741 50 M_OBN_00001 H72 H 0 -2.172 3.110 9.194 51 M_OBN_00001 H8 H 0 -0.303 1.928 11.257 52 M_OBN_00001 H9 H 0 -0.375 4.878 10.543 53 M_OBN_00001 H11 H 0 1.189 3.055 12.421 54 M_OBN_00001 H121 H 0 3.119 3.920 11.099 55 M_OBN_00001 H122 H 0 1.959 4.798 10.045 56 M_OBN_00001 H151 H 0 0.204 4.636 8.704 57 M_OBN_00001 H152 H 0 -0.522 3.414 7.606 58 M_OBN_00001 H161 H 0 1.537 2.878 6.629 59 M_OBN_00001 H162 H 0 1.979 4.530 7.177 60 M_OBN_00001 H17 H 0 3.443 3.711 8.644 61 M_OBN_00001 H181 H 0 1.830 1.269 11.488 62 M_OBN_00001 H182 H 0 3.497 1.518 10.867 63 M_OBN_00001 H183 H 0 2.330 0.524 9.931 64 M_OBN_00001 H191 H 0 -1.045 2.450 13.291 65 M_OBN_00001 H192 H 0 -2.231 3.472 14.171 66 M_OBN_00001 H211 H 0 2.269 -0.055 8.107 67 M_OBN_00001 H212 H 0 1.957 0.784 6.550 68 M_OBN_00001 H22 H 0 5.402 2.459 7.721 69 M_OBN_00001 "H1'" H 0 -5.650 6.406 10.731 70 M_OBN_00001 "H2'" H 0 -6.162 6.906 13.120 71 M_OBN_00001 "H3'" H 0 -4.984 8.937 13.490 72 M_OBN_00001 "H4'" H 0 -6.734 10.298 11.374 73 M_OBN_00001 "H5'" H 0 -3.754 9.482 11.228 74 M_OBN_00001 "H6'1" H 0 -3.951 10.231 8.851 75 M_OBN_00001 "H6'2" H 0 -5.660 10.700 9.141 76 M_OBN_00001 "H6'3" H 0 -4.335 11.571 9.984 77 M_OBN_00001 HO1 H 0 -2.147 5.451 14.596 78 M_OBN_00001 HO5 H 0 -3.762 3.645 13.402 79 M_OBN_00001 HOE H 0 2.413 4.961 12.945 80 M_OBN_00001 HOF H 0 0.896 1.168 8.044 81 M_OBN_00001 HON H 0 -0.137 3.425 15.215 82 M_OBN_00001 "HO2'" H 0 -8.195 7.878 12.583 83 M_OBN_00001 "HO3'" H 0 -6.754 10.272 14.221 84 M_OBN_00001 "HO4'" H 0 -5.078 11.941 11.718 85 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OBN_00001 C1 C2 SING 1 M_OBN_00001 C1 C10 SING 2 M_OBN_00001 C1 O1 SING 3 M_OBN_00001 C1 H1 SING 4 M_OBN_00001 C2 C3 SING 5 M_OBN_00001 C2 H21 SING 6 M_OBN_00001 C2 H22A SING 7 M_OBN_00001 C3 C4 SING 8 M_OBN_00001 C3 O3 SING 9 M_OBN_00001 C3 H3 SING 10 M_OBN_00001 C4 C5 SING 11 M_OBN_00001 C4 H41 SING 12 M_OBN_00001 C4 H42 SING 13 M_OBN_00001 C5 C6 SING 14 M_OBN_00001 C5 C10 SING 15 M_OBN_00001 C5 O5 SING 16 M_OBN_00001 C6 C7 SING 17 M_OBN_00001 C6 H61 SING 18 M_OBN_00001 C6 H62 SING 19 M_OBN_00001 C7 C8 SING 20 M_OBN_00001 C7 H71 SING 21 M_OBN_00001 C7 H72 SING 22 M_OBN_00001 C8 C9 SING 23 M_OBN_00001 C8 C14 SING 24 M_OBN_00001 C8 H8 SING 25 M_OBN_00001 C9 C10 SING 26 M_OBN_00001 C9 C11 SING 27 M_OBN_00001 C9 H9 SING 28 M_OBN_00001 C10 C19 SING 29 M_OBN_00001 C11 C12 SING 30 M_OBN_00001 C11 O11 SING 31 M_OBN_00001 C11 H11 SING 32 M_OBN_00001 C12 C13 SING 33 M_OBN_00001 C12 H121 SING 34 M_OBN_00001 C12 H122 SING 35 M_OBN_00001 C13 C14 SING 36 M_OBN_00001 C13 C17 SING 37 M_OBN_00001 C13 C18 SING 38 M_OBN_00001 C14 C15 SING 39 M_OBN_00001 C14 O14 SING 40 M_OBN_00001 C15 C16 SING 41 M_OBN_00001 C15 H151 SING 42 M_OBN_00001 C15 H152 SING 43 M_OBN_00001 C16 C17 SING 44 M_OBN_00001 C16 H161 SING 45 M_OBN_00001 C16 H162 SING 46 M_OBN_00001 C17 C20 SING 47 M_OBN_00001 C17 H17 SING 48 M_OBN_00001 C18 H181 SING 49 M_OBN_00001 C18 H182 SING 50 M_OBN_00001 C18 H183 SING 51 M_OBN_00001 C19 O19 SING 52 M_OBN_00001 C19 H191 SING 53 M_OBN_00001 C19 H192 SING 54 M_OBN_00001 C20 C21 SING 55 M_OBN_00001 C20 C22 DOUB 56 M_OBN_00001 C21 O21 SING 57 M_OBN_00001 C21 H211 SING 58 M_OBN_00001 C21 H212 SING 59 M_OBN_00001 C22 C23 SING 60 M_OBN_00001 C22 H22 SING 61 M_OBN_00001 C23 O21 SING 62 M_OBN_00001 C23 O23 DOUB 63 M_OBN_00001 "C1'" "C2'" SING 64 M_OBN_00001 "C1'" O3 SING 65 M_OBN_00001 "C1'" "O5'" SING 66 M_OBN_00001 "C1'" "H1'" SING 67 M_OBN_00001 "C2'" "C3'" SING 68 M_OBN_00001 "C2'" "O2'" SING 69 M_OBN_00001 "C2'" "H2'" SING 70 M_OBN_00001 "C3'" "C4'" SING 71 M_OBN_00001 "C3'" "O3'" SING 72 M_OBN_00001 "C3'" "H3'" SING 73 M_OBN_00001 "C4'" "C5'" SING 74 M_OBN_00001 "C4'" "O4'" SING 75 M_OBN_00001 "C4'" "H4'" SING 76 M_OBN_00001 "C5'" "C6'" SING 77 M_OBN_00001 "C5'" "O5'" SING 78 M_OBN_00001 "C5'" "H5'" SING 79 M_OBN_00001 "C6'" "H6'1" SING 80 M_OBN_00001 "C6'" "H6'2" SING 81 M_OBN_00001 "C6'" "H6'3" SING 82 M_OBN_00001 O1 HO1 SING 83 M_OBN_00001 O5 HO5 SING 84 M_OBN_00001 O11 HOE SING 85 M_OBN_00001 O14 HOF SING 86 M_OBN_00001 O19 HON SING 87 M_OBN_00001 "O2'" "HO2'" SING 88 M_OBN_00001 "O3'" "HO3'" SING 89 M_OBN_00001 "O4'" "HO4'" SING 90 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OBN_00001 SMILES 'CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O' M_OBN_00001 SMILES_CANONICAL ;C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O ; M_OBN_00001 InChI ;InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 ; M_OBN_00001 InChIKey LPMXVESGRSUGHW-HBYQJFLCSA-N # _pdbx_chem_comp_model_audit.model_id M_OBN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OC9_00001 # _pdbx_chem_comp_model.id M_OC9_00001 _pdbx_chem_comp_model.comp_id OC9 # _pdbx_chem_comp_model_reference.model_id M_OC9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FEJQOA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OC9_00001 experiment_temperature 223.0 M_OC9_00001 publication_doi 10.1073/pnas.95.10.5501 M_OC9_00001 r_factor 11.95 M_OC9_00001 all_atoms_have_sites Y M_OC9_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OC9_00001 CAA C 0 9.649 6.298 9.289 1 M_OC9_00001 CAC C 0 10.866 6.474 9.043 2 M_OC9_00001 CAE C 0 11.895 7.132 9.395 3 M_OC9_00001 CAG C 0 11.854 8.427 8.934 4 M_OC9_00001 CAI C 0 12.933 9.311 9.576 5 M_OC9_00001 CAH C 0 12.968 10.728 8.901 6 M_OC9_00001 CAF C 0 11.971 11.464 9.517 7 M_OC9_00001 CAD C 0 12.134 13.033 9.002 8 M_OC9_00001 OAB O 0 10.777 13.665 9.562 9 M_OC9_00001 HAA1 H 0 9.316 7.139 8.967 10 M_OC9_00001 HAA2 H 0 9.540 6.254 10.241 11 M_OC9_00001 HAA3 H 0 9.160 5.581 8.878 12 M_OC9_00001 HAC1 H 0 11.123 5.595 9.332 13 M_OC9_00001 HAC2 H 0 10.903 6.460 8.084 14 M_OC9_00001 HAE1 H 0 12.734 6.769 9.103 15 M_OC9_00001 HAE2 H 0 11.911 7.190 10.353 16 M_OC9_00001 HAG1 H 0 11.841 8.398 7.975 17 M_OC9_00001 HAG2 H 0 11.042 8.833 9.248 18 M_OC9_00001 HAI1 H 0 13.728 8.821 9.353 19 M_OC9_00001 HAI2 H 0 12.887 9.392 10.531 20 M_OC9_00001 HAH1 H 0 13.836 11.121 9.019 21 M_OC9_00001 HAH2 H 0 12.779 10.676 7.961 22 M_OC9_00001 HAF1 H 0 12.108 11.426 10.466 23 M_OC9_00001 HAF2 H 0 11.098 11.115 9.324 24 M_OC9_00001 HAD1 H 0 12.910 13.465 9.365 25 M_OC9_00001 HAD2 H 0 12.169 13.075 8.043 26 M_OC9_00001 HAB H 0 10.199 13.699 8.940 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OC9_00001 CAA CAC SING 1 M_OC9_00001 CAA HAA1 SING 2 M_OC9_00001 CAA HAA2 SING 3 M_OC9_00001 CAA HAA3 SING 4 M_OC9_00001 CAC CAE SING 5 M_OC9_00001 CAC HAC1 SING 6 M_OC9_00001 CAC HAC2 SING 7 M_OC9_00001 CAE CAG SING 8 M_OC9_00001 CAE HAE1 SING 9 M_OC9_00001 CAE HAE2 SING 10 M_OC9_00001 CAG CAI SING 11 M_OC9_00001 CAG HAG1 SING 12 M_OC9_00001 CAG HAG2 SING 13 M_OC9_00001 CAI CAH SING 14 M_OC9_00001 CAI HAI1 SING 15 M_OC9_00001 CAI HAI2 SING 16 M_OC9_00001 CAH CAF SING 17 M_OC9_00001 CAH HAH1 SING 18 M_OC9_00001 CAH HAH2 SING 19 M_OC9_00001 CAF CAD SING 20 M_OC9_00001 CAF HAF1 SING 21 M_OC9_00001 CAF HAF2 SING 22 M_OC9_00001 CAD OAB SING 23 M_OC9_00001 CAD HAD1 SING 24 M_OC9_00001 CAD HAD2 SING 25 M_OC9_00001 OAB HAB SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OC9_00001 SMILES CCCCCCCCO M_OC9_00001 SMILES_CANONICAL CCCCCCCCO M_OC9_00001 InChI InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 M_OC9_00001 InChIKey KBPLFHHGFOOTCA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OC9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OCA_00001 # _pdbx_chem_comp_model.id M_OCA_00001 _pdbx_chem_comp_model.comp_id OCA # _pdbx_chem_comp_model_reference.model_id M_OCA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LATCOA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OCA_00001 experiment_temperature 173.0 M_OCA_00001 publication_doi 10.1039/c2ce06506a M_OCA_00001 r_factor 6.79 M_OCA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OCA_00001 C1 C 0 2.811 -3.377 14.730 1 M_OCA_00001 C2 C 0 3.294 -4.004 15.987 2 M_OCA_00001 C3 C 0 4.786 -4.215 16.066 3 M_OCA_00001 C4 C 0 5.196 -4.962 17.318 4 M_OCA_00001 C5 C 0 6.679 -5.076 17.512 5 M_OCA_00001 C6 C 0 7.087 -5.844 18.747 6 M_OCA_00001 C7 C 0 8.575 -5.940 18.941 7 M_OCA_00001 C8 C 0 9.005 -6.647 20.203 8 M_OCA_00001 O1 O 0 3.432 -3.403 13.687 9 M_OCA_00001 O2 O 0 1.640 -2.816 14.841 10 M_OCA_00001 H21 H 0 3.017 -3.434 16.748 11 M_OCA_00001 H22 H 0 2.846 -4.880 16.092 12 M_OCA_00001 H31 H 0 5.084 -4.725 15.271 13 M_OCA_00001 H32 H 0 5.240 -3.336 16.050 14 M_OCA_00001 H41 H 0 4.809 -4.500 18.103 15 M_OCA_00001 H42 H 0 4.810 -5.873 17.285 16 M_OCA_00001 H51 H 0 7.069 -5.522 16.718 17 M_OCA_00001 H52 H 0 7.063 -4.166 17.564 18 M_OCA_00001 H61 H 0 6.690 -5.407 19.540 19 M_OCA_00001 H62 H 0 6.715 -6.760 18.690 20 M_OCA_00001 H71 H 0 8.965 -6.415 18.164 21 M_OCA_00001 H72 H 0 8.951 -5.023 18.949 22 M_OCA_00001 H81 H 0 9.983 -6.662 20.252 23 M_OCA_00001 H82 H 0 8.663 -7.566 20.194 24 M_OCA_00001 H83 H 0 8.646 -6.173 20.981 25 M_OCA_00001 HO2 H 0 1.276 -2.408 14.010 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OCA_00001 C1 C2 SING 1 M_OCA_00001 C1 O1 DOUB 2 M_OCA_00001 C1 O2 SING 3 M_OCA_00001 C2 C3 SING 4 M_OCA_00001 C2 H21 SING 5 M_OCA_00001 C2 H22 SING 6 M_OCA_00001 C3 C4 SING 7 M_OCA_00001 C3 H31 SING 8 M_OCA_00001 C3 H32 SING 9 M_OCA_00001 C4 C5 SING 10 M_OCA_00001 C4 H41 SING 11 M_OCA_00001 C4 H42 SING 12 M_OCA_00001 C5 C6 SING 13 M_OCA_00001 C5 H51 SING 14 M_OCA_00001 C5 H52 SING 15 M_OCA_00001 C6 C7 SING 16 M_OCA_00001 C6 H61 SING 17 M_OCA_00001 C6 H62 SING 18 M_OCA_00001 C7 C8 SING 19 M_OCA_00001 C7 H71 SING 20 M_OCA_00001 C7 H72 SING 21 M_OCA_00001 C8 H81 SING 22 M_OCA_00001 C8 H82 SING 23 M_OCA_00001 C8 H83 SING 24 M_OCA_00001 O2 HO2 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OCA_00001 SMILES 'CCCCCCCC(=O)O' M_OCA_00001 SMILES_CANONICAL 'CCCCCCCC(=O)O' M_OCA_00001 InChI 'InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)' M_OCA_00001 InChIKey WWZKQHOCKIZLMA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OCA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OCE_00001 # _pdbx_chem_comp_model.id M_OCE_00001 _pdbx_chem_comp_model.comp_id OCE # _pdbx_chem_comp_model_reference.model_id M_OCE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LADCEA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OCE_00001 experiment_temperature 100.0 M_OCE_00001 publication_doi 10.1039/c0ce00052c M_OCE_00001 r_factor 2.3 M_OCE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OCE_00001 OAO O 0 -0.054 2.538 2.664 1 M_OCE_00001 OAP O 0 -6.887 5.963 -2.664 2 M_OCE_00001 CAX C 0 -3.075 3.621 -0.161 3 M_OCE_00001 CAY C 0 -3.867 4.880 0.161 4 M_OCE_00001 CAZ C 0 -2.085 3.261 0.941 5 M_OCE_00001 CBA C 0 -4.857 5.240 -0.941 6 M_OCE_00001 CBN C 0 -1.254 2.020 0.658 7 M_OCE_00001 CBO C 0 -5.688 6.481 -0.658 8 M_OCE_00001 CCW C 0 -0.197 1.801 1.708 9 M_OCE_00001 CCX C 0 -6.744 6.700 -1.708 10 M_OCE_00001 HAX H 0 -2.582 3.756 -1.009 11 M_OCE_00001 HAXA H 0 -3.703 2.867 -0.292 12 M_OCE_00001 HAY H 0 -3.238 5.634 0.292 13 M_OCE_00001 HAYA H 0 -4.360 4.745 1.009 14 M_OCE_00001 HAZ H 0 -2.586 3.120 1.783 15 M_OCE_00001 HAZA H 0 -1.473 4.026 1.080 16 M_OCE_00001 HBA H 0 -5.468 4.475 -1.080 17 M_OCE_00001 HBAA H 0 -4.356 5.381 -1.783 18 M_OCE_00001 HBN H 0 -0.819 2.113 -0.226 19 M_OCE_00001 HBNA H 0 -1.849 1.230 0.623 20 M_OCE_00001 HBO H 0 -6.122 6.388 0.226 21 M_OCE_00001 HBOA H 0 -5.093 7.272 -0.623 22 M_OCE_00001 O3 O 0 0.565 0.745 1.491 23 M_OCE_00001 O4 O 0 -7.506 7.756 -1.491 24 M_OCE_00001 H13 H 0 1.074 0.670 2.066 25 M_OCE_00001 H14 H 0 -8.015 7.831 -2.066 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OCE_00001 OAO CCW DOUB 1 M_OCE_00001 OAP CCX DOUB 2 M_OCE_00001 CAX CAY SING 3 M_OCE_00001 CAX CAZ SING 4 M_OCE_00001 CAX HAX SING 5 M_OCE_00001 CAX HAXA SING 6 M_OCE_00001 CAY CBA SING 7 M_OCE_00001 CAY HAY SING 8 M_OCE_00001 CAY HAYA SING 9 M_OCE_00001 CAZ CBN SING 10 M_OCE_00001 CAZ HAZ SING 11 M_OCE_00001 CAZ HAZA SING 12 M_OCE_00001 CBA CBO SING 13 M_OCE_00001 CBA HBA SING 14 M_OCE_00001 CBA HBAA SING 15 M_OCE_00001 CBN CCW SING 16 M_OCE_00001 CBN HBN SING 17 M_OCE_00001 CBN HBNA SING 18 M_OCE_00001 CBO CCX SING 19 M_OCE_00001 CBO HBO SING 20 M_OCE_00001 CBO HBOA SING 21 M_OCE_00001 CCW O3 SING 22 M_OCE_00001 CCX O4 SING 23 M_OCE_00001 O3 H13 SING 24 M_OCE_00001 O4 H14 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OCE_00001 SMILES 'C(CCCC(=O)O)CCC(=O)O' M_OCE_00001 SMILES_CANONICAL 'C(CCCC(=O)O)CCC(=O)O' M_OCE_00001 InChI 'InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)' M_OCE_00001 InChIKey TYFQFVWCELRYAO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OCE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OCH_00001 # _pdbx_chem_comp_model.id M_OCH_00001 _pdbx_chem_comp_model.comp_id OCH # _pdbx_chem_comp_model_reference.model_id M_OCH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HXQUIO02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OCH_00001 experiment_temperature 223.0 M_OCH_00001 publication_doi None M_OCH_00001 r_factor 3.32 M_OCH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OCH_00001 O1 O 0 -1.142 7.507 0.003 1 M_OCH_00001 N2 N 0 0.463 8.176 1.452 2 M_OCH_00001 C3 C 0 1.142 8.101 2.654 3 M_OCH_00001 C4 C 0 2.123 9.040 2.973 4 M_OCH_00001 C5 C 0 2.762 8.960 4.187 5 M_OCH_00001 C6 C 0 2.450 7.951 5.097 6 M_OCH_00001 C7 C 0 1.492 7.019 4.784 7 M_OCH_00001 C8 C 0 0.823 7.075 3.556 8 M_OCH_00001 C9 C 0 -0.182 6.139 3.162 9 M_OCH_00001 C10 C 0 -0.819 6.251 1.986 10 M_OCH_00001 C1 C 0 -0.532 7.335 1.071 11 M_OCH_00001 HN2 H 0 0.672 8.849 0.885 12 M_OCH_00001 H4 H 0 2.345 9.720 2.363 13 M_OCH_00001 H5 H 0 3.419 9.594 4.407 14 M_OCH_00001 H6 H 0 2.895 7.909 5.924 15 M_OCH_00001 H7 H 0 1.285 6.339 5.398 16 M_OCH_00001 H9 H 0 -0.401 5.430 3.739 17 M_OCH_00001 H10 H 0 -1.466 5.610 1.752 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OCH_00001 O1 C1 DOUB 1 M_OCH_00001 N2 C3 SING 2 M_OCH_00001 N2 C1 SING 3 M_OCH_00001 N2 HN2 SING 4 M_OCH_00001 C3 C4 SING 5 M_OCH_00001 C3 C8 DOUB 6 M_OCH_00001 C4 C5 DOUB 7 M_OCH_00001 C4 H4 SING 8 M_OCH_00001 C5 C6 SING 9 M_OCH_00001 C5 H5 SING 10 M_OCH_00001 C6 C7 DOUB 11 M_OCH_00001 C6 H6 SING 12 M_OCH_00001 C7 C8 SING 13 M_OCH_00001 C7 H7 SING 14 M_OCH_00001 C8 C9 SING 15 M_OCH_00001 C9 C10 DOUB 16 M_OCH_00001 C9 H9 SING 17 M_OCH_00001 C10 C1 SING 18 M_OCH_00001 C10 H10 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OCH_00001 SMILES 'c1ccc2c(c1)ccc(=O)[nH]2' M_OCH_00001 SMILES_CANONICAL 'c1ccc2c(c1)ccc(=O)[nH]2' M_OCH_00001 InChI 'InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)' M_OCH_00001 InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OCH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OCT_00001 # _pdbx_chem_comp_model.id M_OCT_00001 _pdbx_chem_comp_model.comp_id OCT # _pdbx_chem_comp_model_reference.model_id M_OCT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IKAMUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OCT_00001 experiment_temperature 218.0 M_OCT_00001 publication_doi 10.1002/ejic.200300005 M_OCT_00001 r_factor 3.32 M_OCT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OCT_00001 C1 C 0 6.731 1.151 5.994 1 M_OCT_00001 C2 C 0 6.460 1.011 4.909 2 M_OCT_00001 C3 C 0 5.370 1.242 4.263 3 M_OCT_00001 C4 C 0 5.113 0.755 3.083 4 M_OCT_00001 C5 C 0 4.012 0.860 2.274 5 M_OCT_00001 C6 C 0 3.608 0.587 1.038 6 M_OCT_00001 C7 C 0 2.435 0.589 0.370 7 M_OCT_00001 C8 C 0 2.410 0.287 -1.113 8 M_OCT_00001 H11 H 0 7.655 0.893 6.132 9 M_OCT_00001 H12 H 0 6.155 0.600 6.543 10 M_OCT_00001 H13 H 0 6.615 2.083 6.239 11 M_OCT_00001 H21 H 0 6.655 0.067 4.730 12 M_OCT_00001 H22 H 0 7.144 1.518 4.419 13 M_OCT_00001 H31 H 0 5.297 2.216 4.181 14 M_OCT_00001 H32 H 0 4.638 0.955 4.846 15 M_OCT_00001 H41 H 0 5.856 1.066 2.525 16 M_OCT_00001 H42 H 0 5.249 -0.211 3.187 17 M_OCT_00001 H51 H 0 3.801 1.815 2.349 18 M_OCT_00001 H52 H 0 3.325 0.413 2.814 19 M_OCT_00001 H61 H 0 4.176 1.165 0.486 20 M_OCT_00001 H62 H 0 3.947 -0.320 0.888 21 M_OCT_00001 H71 H 0 1.848 -0.060 0.809 22 M_OCT_00001 H72 H 0 2.029 1.471 0.496 23 M_OCT_00001 H81 H 0 1.497 0.336 -1.437 24 M_OCT_00001 H82 H 0 2.759 -0.605 -1.267 25 M_OCT_00001 H83 H 0 2.957 0.934 -1.584 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OCT_00001 C1 C2 SING 1 M_OCT_00001 C1 H11 SING 2 M_OCT_00001 C1 H12 SING 3 M_OCT_00001 C1 H13 SING 4 M_OCT_00001 C2 C3 SING 5 M_OCT_00001 C2 H21 SING 6 M_OCT_00001 C2 H22 SING 7 M_OCT_00001 C3 C4 SING 8 M_OCT_00001 C3 H31 SING 9 M_OCT_00001 C3 H32 SING 10 M_OCT_00001 C4 C5 SING 11 M_OCT_00001 C4 H41 SING 12 M_OCT_00001 C4 H42 SING 13 M_OCT_00001 C5 C6 SING 14 M_OCT_00001 C5 H51 SING 15 M_OCT_00001 C5 H52 SING 16 M_OCT_00001 C6 C7 SING 17 M_OCT_00001 C6 H61 SING 18 M_OCT_00001 C6 H62 SING 19 M_OCT_00001 C7 C8 SING 20 M_OCT_00001 C7 H71 SING 21 M_OCT_00001 C7 H72 SING 22 M_OCT_00001 C8 H81 SING 23 M_OCT_00001 C8 H82 SING 24 M_OCT_00001 C8 H83 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OCT_00001 SMILES CCCCCCCC M_OCT_00001 SMILES_CANONICAL CCCCCCCC M_OCT_00001 InChI InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 M_OCT_00001 InChIKey TVMXDCGIABBOFY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OCT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ODI_00001 # _pdbx_chem_comp_model.id M_ODI_00001 _pdbx_chem_comp_model.comp_id ODI # _pdbx_chem_comp_model_reference.model_id M_ODI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QATVEM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ODI_00001 experiment_temperature 130.0 M_ODI_00001 publication_doi '10.1002/(SICI)1521-3773(20000303)39:5<918::AID-ANIE918>3.0.CO;2-E' M_ODI_00001 r_factor 3.57 M_ODI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ODI_00001 OAA O 0 3.084 -2.268 13.518 1 M_ODI_00001 CAC C 0 2.184 -2.476 14.613 2 M_ODI_00001 CAE C 0 1.747 -1.136 15.160 3 M_ODI_00001 CAG C 0 0.810 -1.274 16.362 4 M_ODI_00001 CAI C 0 0.363 0.066 16.934 5 M_ODI_00001 CAJ C 0 -0.559 -0.066 18.148 6 M_ODI_00001 CAH C 0 -1.006 1.274 18.720 7 M_ODI_00001 CAF C 0 -1.943 1.136 19.921 8 M_ODI_00001 CAD C 0 -2.380 2.476 20.469 9 M_ODI_00001 OAB O 0 -3.280 2.268 21.563 10 M_ODI_00001 HAA H 0 3.368 -2.958 13.270 11 M_ODI_00001 HAC1 H 0 2.647 -3.007 15.336 12 M_ODI_00001 HAC2 H 0 1.411 -2.991 14.308 13 M_ODI_00001 HAE1 H 0 1.277 -0.623 14.457 14 M_ODI_00001 HAE2 H 0 2.569 -0.647 15.448 15 M_ODI_00001 HAG1 H 0 1.294 -1.810 17.083 16 M_ODI_00001 HAG2 H 0 0.013 -1.792 16.092 17 M_ODI_00001 HAI1 H 0 -0.100 0.580 16.230 18 M_ODI_00001 HAI2 H 0 1.156 0.579 17.200 19 M_ODI_00001 HAJ1 H 0 -1.352 -0.579 17.881 20 M_ODI_00001 HAJ2 H 0 -0.096 -0.580 18.851 21 M_ODI_00001 HAH1 H 0 -0.209 1.792 18.990 22 M_ODI_00001 HAH2 H 0 -1.490 1.810 17.999 23 M_ODI_00001 HAF1 H 0 -2.765 0.647 19.633 24 M_ODI_00001 HAF2 H 0 -1.473 0.623 20.624 25 M_ODI_00001 HAD1 H 0 -1.607 2.991 20.774 26 M_ODI_00001 HAD2 H 0 -2.843 3.007 19.746 27 M_ODI_00001 HAB H 0 -3.563 2.958 21.812 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ODI_00001 OAA CAC SING 1 M_ODI_00001 OAA HAA SING 2 M_ODI_00001 CAC CAE SING 3 M_ODI_00001 CAC HAC1 SING 4 M_ODI_00001 CAC HAC2 SING 5 M_ODI_00001 CAE CAG SING 6 M_ODI_00001 CAE HAE1 SING 7 M_ODI_00001 CAE HAE2 SING 8 M_ODI_00001 CAG CAI SING 9 M_ODI_00001 CAG HAG1 SING 10 M_ODI_00001 CAG HAG2 SING 11 M_ODI_00001 CAI CAJ SING 12 M_ODI_00001 CAI HAI1 SING 13 M_ODI_00001 CAI HAI2 SING 14 M_ODI_00001 CAJ CAH SING 15 M_ODI_00001 CAJ HAJ1 SING 16 M_ODI_00001 CAJ HAJ2 SING 17 M_ODI_00001 CAH CAF SING 18 M_ODI_00001 CAH HAH1 SING 19 M_ODI_00001 CAH HAH2 SING 20 M_ODI_00001 CAF CAD SING 21 M_ODI_00001 CAF HAF1 SING 22 M_ODI_00001 CAF HAF2 SING 23 M_ODI_00001 CAD OAB SING 24 M_ODI_00001 CAD HAD1 SING 25 M_ODI_00001 CAD HAD2 SING 26 M_ODI_00001 OAB HAB SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ODI_00001 SMILES 'C(CCCCO)CCCO' M_ODI_00001 SMILES_CANONICAL 'C(CCCCO)CCCO' M_ODI_00001 InChI InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 M_ODI_00001 InChIKey OEIJHBUUFURJLI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ODI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OEG_00001 # _pdbx_chem_comp_model.id M_OEG_00001 _pdbx_chem_comp_model.comp_id OEG # _pdbx_chem_comp_model_reference.model_id M_OEG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VARQOU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OEG_00001 experiment_temperature 295.0 M_OEG_00001 publication_doi '10.1016/S0020-1693(98)00131-5' M_OEG_00001 r_factor 4.38 M_OEG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OEG_00001 C1 C 0 -6.251 1.354 12.049 1 M_OEG_00001 O1 O 0 -5.798 1.433 13.142 2 M_OEG_00001 C2 C 0 -5.489 1.055 10.804 3 M_OEG_00001 O2 O 0 -4.157 0.716 11.151 4 M_OEG_00001 C3 C 0 -3.436 0.083 10.122 5 M_OEG_00001 C4 C 0 -2.927 1.038 9.056 6 M_OEG_00001 O3 O 0 -3.191 2.205 9.007 7 M_OEG_00001 O4 O 0 -2.167 0.412 8.186 8 M_OEG_00001 O5 O 0 -7.531 1.528 11.737 9 M_OEG_00001 H1 H 0 -5.492 1.832 10.221 10 M_OEG_00001 H2 H 0 -5.905 0.319 10.330 11 M_OEG_00001 H3 H 0 -4.006 -0.579 9.703 12 M_OEG_00001 H4 H 0 -2.679 -0.380 10.512 13 M_OEG_00001 H5 H 0 -1.865 1.067 7.629 14 M_OEG_00001 H6 H 0 -7.919 1.631 12.545 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OEG_00001 C1 C2 SING 1 M_OEG_00001 C1 O5 SING 2 M_OEG_00001 O1 C1 DOUB 3 M_OEG_00001 C2 O2 SING 4 M_OEG_00001 C3 O2 SING 5 M_OEG_00001 C3 C4 SING 6 M_OEG_00001 C4 O3 DOUB 7 M_OEG_00001 C4 O4 SING 8 M_OEG_00001 C2 H1 SING 9 M_OEG_00001 C2 H2 SING 10 M_OEG_00001 C3 H3 SING 11 M_OEG_00001 C3 H4 SING 12 M_OEG_00001 O4 H5 SING 13 M_OEG_00001 O5 H6 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OEG_00001 SMILES 'C(C(=O)O)OCC(=O)O' M_OEG_00001 SMILES_CANONICAL 'C(C(=O)O)OCC(=O)O' M_OEG_00001 InChI 'InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)' M_OEG_00001 InChIKey QEVGZEDELICMKH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OEG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OES_00001 # _pdbx_chem_comp_model.id M_OES_00001 _pdbx_chem_comp_model.comp_id OES # _pdbx_chem_comp_model_reference.model_id M_OES_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VENMEG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OES_00001 experiment_temperature 295.0 M_OES_00001 publication_doi None M_OES_00001 r_factor 5.0 M_OES_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OES_00001 C1 C 0 -12.536 2.665 1.402 1 M_OES_00001 C2 C 0 -11.290 1.829 1.232 2 M_OES_00001 C3 C 0 -10.024 2.638 1.049 3 M_OES_00001 C4 C 0 -8.764 1.816 0.874 4 M_OES_00001 C5 C 0 -7.500 2.624 0.692 5 M_OES_00001 C6 C 0 -6.244 1.805 0.515 6 M_OES_00001 C7 C 0 -5.005 2.645 0.294 7 M_OES_00001 C8 C 0 -3.731 1.848 0.147 8 M_OES_00001 S2 S 0 -2.345 2.970 -0.146 9 M_OES_00001 C22 C 0 -1.004 1.757 -0.146 10 M_OES_00001 C23 C 0 0.317 2.479 -0.228 11 M_OES_00001 O2 O 0 -2.207 3.759 1.117 12 M_OES_00001 O3 O 0 0.326 3.294 -1.375 13 M_OES_00001 HC11 H 0 -12.463 3.296 2.234 14 M_OES_00001 HC12 H 0 -13.322 2.077 1.573 15 M_OES_00001 HC13 H 0 -12.768 3.216 0.536 16 M_OES_00001 HC21 H 0 -11.181 1.262 2.188 17 M_OES_00001 HC22 H 0 -11.377 1.183 0.328 18 M_OES_00001 HC31 H 0 -9.942 3.207 1.881 19 M_OES_00001 HC32 H 0 -10.146 3.239 0.160 20 M_OES_00001 HC41 H 0 -8.906 1.294 0.035 21 M_OES_00001 HC42 H 0 -8.658 1.226 1.672 22 M_OES_00001 HC51 H 0 -7.618 3.102 -0.132 23 M_OES_00001 HC52 H 0 -7.431 3.176 1.510 24 M_OES_00001 HC61 H 0 -6.102 1.217 1.399 25 M_OES_00001 HC62 H 0 -6.389 1.181 -0.243 26 M_OES_00001 HC71 H 0 -4.919 3.220 0.998 27 M_OES_00001 HC72 H 0 -5.115 3.251 -0.556 28 M_OES_00001 HC81 H 0 -3.437 1.302 0.941 29 M_OES_00001 HC82 H 0 -3.743 1.289 -0.638 30 M_OES_00001 H221 H 0 -1.108 1.188 0.686 31 M_OES_00001 H222 H 0 -1.185 1.168 -0.935 32 M_OES_00001 H231 H 0 0.920 1.801 -0.284 33 M_OES_00001 H232 H 0 0.548 3.009 0.645 34 M_OES_00001 HO31 H 0 0.903 3.875 -1.206 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OES_00001 C1 C2 SING 1 M_OES_00001 C1 HC11 SING 2 M_OES_00001 C1 HC12 SING 3 M_OES_00001 C1 HC13 SING 4 M_OES_00001 C2 C3 SING 5 M_OES_00001 C2 HC21 SING 6 M_OES_00001 C2 HC22 SING 7 M_OES_00001 C3 C4 SING 8 M_OES_00001 C3 HC31 SING 9 M_OES_00001 C3 HC32 SING 10 M_OES_00001 C4 C5 SING 11 M_OES_00001 C4 HC41 SING 12 M_OES_00001 C4 HC42 SING 13 M_OES_00001 C5 C6 SING 14 M_OES_00001 C5 HC51 SING 15 M_OES_00001 C5 HC52 SING 16 M_OES_00001 C6 C7 SING 17 M_OES_00001 C6 HC61 SING 18 M_OES_00001 C6 HC62 SING 19 M_OES_00001 C7 C8 SING 20 M_OES_00001 C7 HC71 SING 21 M_OES_00001 C7 HC72 SING 22 M_OES_00001 C8 S2 SING 23 M_OES_00001 C8 HC81 SING 24 M_OES_00001 C8 HC82 SING 25 M_OES_00001 S2 C22 SING 26 M_OES_00001 S2 O2 DOUB 27 M_OES_00001 C22 C23 SING 28 M_OES_00001 C22 H221 SING 29 M_OES_00001 C22 H222 SING 30 M_OES_00001 C23 O3 SING 31 M_OES_00001 C23 H231 SING 32 M_OES_00001 C23 H232 SING 33 M_OES_00001 O3 HO31 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OES_00001 SMILES 'CCCCCCCCS(=O)CCO' M_OES_00001 SMILES_CANONICAL 'CCCCCCCC[S@@](=O)CCO' M_OES_00001 InChI 'InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1' M_OES_00001 InChIKey IRJUEMKMQDEOTQ-CYBMUJFWSA-N # _pdbx_chem_comp_model_audit.model_id M_OES_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OHB_00001 # _pdbx_chem_comp_model.id M_OHB_00001 _pdbx_chem_comp_model.comp_id OHB # _pdbx_chem_comp_model_reference.model_id M_OHB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SALMID04 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OHB_00001 experiment_temperature 293.0 M_OHB_00001 publication_doi 10.1039/b921288d M_OHB_00001 r_factor 4.65 M_OHB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OHB_00001 O O 0 4.198 4.020 10.247 1 M_OHB_00001 C C 0 5.064 3.304 10.808 2 M_OHB_00001 N N 0 6.359 3.520 10.591 3 M_OHB_00001 C1 C 0 4.658 2.218 11.722 4 M_OHB_00001 C6 C 0 3.283 2.033 11.981 5 M_OHB_00001 O1 O 0 2.350 2.833 11.418 6 M_OHB_00001 C5 C 0 2.858 1.017 12.819 7 M_OHB_00001 C4 C 0 3.773 0.192 13.432 8 M_OHB_00001 C3 C 0 5.136 0.368 13.202 9 M_OHB_00001 C2 C 0 5.561 1.364 12.361 10 M_OHB_00001 H1 H 0 6.613 4.168 10.052 11 M_OHB_00001 H2 H 0 6.963 3.015 10.987 12 M_OHB_00001 H3 H 0 2.790 3.373 10.933 13 M_OHB_00001 H4 H 0 1.929 0.888 12.970 14 M_OHB_00001 H5 H 0 3.474 -0.499 14.013 15 M_OHB_00001 H6 H 0 5.768 -0.200 13.628 16 M_OHB_00001 H7 H 0 6.492 1.477 12.209 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OHB_00001 N C SING 1 M_OHB_00001 C O DOUB 2 M_OHB_00001 C C1 SING 3 M_OHB_00001 O1 C6 SING 4 M_OHB_00001 C1 C6 DOUB 5 M_OHB_00001 C1 C2 SING 6 M_OHB_00001 C6 C5 SING 7 M_OHB_00001 C2 C3 DOUB 8 M_OHB_00001 C5 C4 DOUB 9 M_OHB_00001 C3 C4 SING 10 M_OHB_00001 N H1 SING 11 M_OHB_00001 N H2 SING 12 M_OHB_00001 O1 H3 SING 13 M_OHB_00001 C5 H4 SING 14 M_OHB_00001 C4 H5 SING 15 M_OHB_00001 C3 H6 SING 16 M_OHB_00001 C2 H7 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OHB_00001 SMILES 'c1ccc(c(c1)C(=O)N)O' M_OHB_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)N)O' M_OHB_00001 InChI 'InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)' M_OHB_00001 InChIKey SKZKKFZAGNVIMN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OHB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OH_00001 # _pdbx_chem_comp_model.id M_OH_00001 _pdbx_chem_comp_model.comp_id OH # _pdbx_chem_comp_model_reference.model_id M_OH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AYACEJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OH_00001 experiment_temperature 92.0 M_OH_00001 publication_doi None M_OH_00001 r_factor 2.44 M_OH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OH_00001 O O -1 1.039 4.140 5.401 1 M_OH_00001 HO H 0 0.456 3.485 5.337 2 # _pdbx_chem_comp_model_bond.model_id M_OH_00001 _pdbx_chem_comp_model_bond.atom_id_1 O _pdbx_chem_comp_model_bond.atom_id_2 HO _pdbx_chem_comp_model_bond.value_order SING _pdbx_chem_comp_model_bond.ordinal_id 1 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OH_00001 SMILES '[OH-]' M_OH_00001 SMILES_CANONICAL '[OH-]' M_OH_00001 InChI InChI=1S/H2O/h1H2/p-1 M_OH_00001 InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_OH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OKA_00001 # _pdbx_chem_comp_model.id M_OKA_00001 _pdbx_chem_comp_model.comp_id OKA # _pdbx_chem_comp_model_reference.model_id M_OKA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YORNUP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OKA_00001 experiment_temperature 100.0 M_OKA_00001 publication_doi None M_OKA_00001 r_factor 7.91 M_OKA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OKA_00001 C1 C 0 7.879 0.467 4.810 1 M_OKA_00001 C2 C 0 7.093 0.338 3.499 2 M_OKA_00001 C3 C 0 7.372 1.543 2.585 3 M_OKA_00001 C4 C 0 8.810 1.821 2.244 4 M_OKA_00001 C5 C 0 8.939 3.008 1.291 5 M_OKA_00001 C6 C 0 10.384 3.174 0.860 6 M_OKA_00001 C7 C 0 10.908 1.882 0.281 7 M_OKA_00001 C8 C 0 10.735 0.703 1.227 8 M_OKA_00001 C9 C 0 11.068 -0.598 0.590 9 M_OKA_00001 C10 C 0 11.998 -1.411 1.052 10 M_OKA_00001 C11 C 0 12.686 -1.100 2.367 11 M_OKA_00001 C12 C 0 11.883 -0.106 3.165 12 M_OKA_00001 C13 C 0 12.613 0.466 4.384 13 M_OKA_00001 C14 C 0 11.818 1.592 4.989 14 M_OKA_00001 C15 C 0 12.181 2.859 5.001 15 M_OKA_00001 C16 C 0 11.367 3.937 5.549 16 M_OKA_00001 C17 C 0 12.124 4.911 6.491 17 M_OKA_00001 C18 C 0 11.509 6.283 6.211 18 M_OKA_00001 C19 C 0 10.500 6.013 5.079 19 M_OKA_00001 C20 C 0 10.365 7.063 4.021 20 M_OKA_00001 C21 C 0 9.271 6.732 3.007 21 M_OKA_00001 C22 C 0 7.985 6.424 3.769 22 M_OKA_00001 C23 C 0 8.229 5.360 4.812 23 M_OKA_00001 C24 C 0 6.968 5.084 5.603 24 M_OKA_00001 C25 C 0 5.861 4.745 4.626 25 M_OKA_00001 C26 C 0 5.737 5.639 3.408 26 M_OKA_00001 C27 C 0 4.924 6.914 3.718 27 M_OKA_00001 C28 C 0 3.436 6.578 3.678 28 M_OKA_00001 C29 C 0 2.513 7.686 4.185 29 M_OKA_00001 C30 C 0 1.079 7.436 3.685 30 M_OKA_00001 C31 C 0 0.869 7.450 2.190 31 M_OKA_00001 C32 C 0 -0.635 7.250 1.915 32 M_OKA_00001 C33 C 0 -1.481 8.275 2.643 33 M_OKA_00001 C34 C 0 -1.134 8.342 4.135 34 M_OKA_00001 C35 C 0 -1.720 9.514 4.857 35 M_OKA_00001 C36 C 0 -1.482 9.411 6.345 36 M_OKA_00001 C37 C 0 -1.947 8.084 6.904 37 M_OKA_00001 C38 C 0 -1.326 6.967 6.073 38 M_OKA_00001 C39 C 0 1.384 8.736 1.516 39 M_OKA_00001 C40 C 0 2.560 7.758 5.705 40 M_OKA_00001 C41 C 0 5.024 3.730 4.836 41 M_OKA_00001 C42 C 0 12.897 -0.632 5.422 42 M_OKA_00001 C43 C 0 12.407 -2.669 0.344 43 M_OKA_00001 C44 C 0 5.598 0.289 3.863 44 M_OKA_00001 O1 O 0 8.056 1.544 5.359 45 M_OKA_00001 O2 O 0 8.279 -0.688 5.288 46 M_OKA_00001 O3 O 0 7.397 -0.881 2.831 47 M_OKA_00001 O4 O 0 9.344 0.621 1.625 48 M_OKA_00001 O5 O 0 12.263 1.969 -0.099 49 M_OKA_00001 O6 O 0 11.546 1.006 2.338 50 M_OKA_00001 O7 O 0 10.924 4.801 4.477 51 M_OKA_00001 O8 O 0 9.238 5.792 5.729 52 M_OKA_00001 O9 O 0 7.017 5.950 2.829 53 M_OKA_00001 O10 O 0 7.172 4.091 6.604 54 M_OKA_00001 O11 O 0 5.118 7.922 2.724 55 M_OKA_00001 O12 O 0 0.280 8.462 4.306 56 M_OKA_00001 O13 O 0 -1.586 7.097 4.674 57 M_OKA_00001 H31 H 0 6.877 1.408 1.739 58 M_OKA_00001 H32 H 0 6.999 2.351 3.018 59 M_OKA_00001 H41 H 0 9.319 2.015 3.083 60 M_OKA_00001 H51 H 0 8.368 2.859 0.495 61 M_OKA_00001 H52 H 0 8.630 3.832 1.742 62 M_OKA_00001 H61 H 0 10.447 3.892 0.182 63 M_OKA_00001 H62 H 0 10.933 3.436 1.640 64 M_OKA_00001 H71 H 0 10.376 1.686 -0.543 65 M_OKA_00001 H91 H 0 10.587 -0.857 -0.188 66 M_OKA_00001 H111 H 0 13.587 -0.730 2.189 67 M_OKA_00001 H112 H 0 12.795 -1.934 2.888 68 M_OKA_00001 H121 H 0 11.038 -0.546 3.472 69 M_OKA_00001 H131 H 0 13.488 0.835 4.075 70 M_OKA_00001 H141 H 0 10.988 1.370 5.395 71 M_OKA_00001 H151 H 0 13.026 3.084 4.630 72 M_OKA_00001 H161 H 0 10.573 3.555 6.024 73 M_OKA_00001 H171 H 0 13.094 4.912 6.288 74 M_OKA_00001 H172 H 0 11.997 4.653 7.437 75 M_OKA_00001 H181 H 0 11.052 6.638 7.015 76 M_OKA_00001 H182 H 0 12.200 6.930 5.922 77 M_OKA_00001 H201 H 0 10.158 7.931 4.448 78 M_OKA_00001 H202 H 0 11.229 7.157 3.546 79 M_OKA_00001 H211 H 0 9.540 5.949 2.464 80 M_OKA_00001 H212 H 0 9.129 7.500 2.399 81 M_OKA_00001 H221 H 0 7.648 7.256 4.209 82 M_OKA_00001 H231 H 0 8.528 4.519 4.362 83 M_OKA_00001 H241 H 0 6.710 5.932 6.069 84 M_OKA_00001 H261 H 0 5.222 5.125 2.721 85 M_OKA_00001 H271 H 0 5.171 7.268 4.621 86 M_OKA_00001 H281 H 0 3.187 6.364 2.745 87 M_OKA_00001 H282 H 0 3.282 5.766 4.223 88 M_OKA_00001 H291 H 0 2.830 8.559 3.815 89 M_OKA_00001 H301 H 0 0.778 6.549 4.034 90 M_OKA_00001 H311 H 0 1.362 6.674 1.798 91 M_OKA_00001 H321 H 0 -0.900 6.341 2.204 92 M_OKA_00001 H322 H 0 -0.802 7.321 0.942 93 M_OKA_00001 H331 H 0 -2.439 8.041 2.542 94 M_OKA_00001 H332 H 0 -1.339 9.165 2.236 95 M_OKA_00001 H351 H 0 -1.311 10.349 4.516 96 M_OKA_00001 H352 H 0 -2.694 9.555 4.682 97 M_OKA_00001 H361 H 0 -0.516 9.521 6.529 98 M_OKA_00001 H362 H 0 -1.964 10.145 6.804 99 M_OKA_00001 H371 H 0 -2.935 8.027 6.863 100 M_OKA_00001 H372 H 0 -1.668 7.999 7.850 101 M_OKA_00001 H381 H 0 -0.347 6.963 6.220 102 M_OKA_00001 H382 H 0 -1.682 6.097 6.388 103 M_OKA_00001 H391 H 0 1.169 9.509 2.079 104 M_OKA_00001 H392 H 0 0.955 8.841 0.640 105 M_OKA_00001 H393 H 0 2.355 8.677 1.398 106 M_OKA_00001 H401 H 0 2.185 6.936 6.083 107 M_OKA_00001 H402 H 0 3.489 7.857 5.998 108 M_OKA_00001 H403 H 0 2.039 8.529 6.011 109 M_OKA_00001 H411 H 0 4.339 3.541 4.207 110 M_OKA_00001 H412 H 0 5.113 3.197 5.618 111 M_OKA_00001 H421 H 0 12.047 -0.976 5.773 112 M_OKA_00001 H422 H 0 13.396 -1.362 4.997 113 M_OKA_00001 H423 H 0 13.427 -0.257 6.156 114 M_OKA_00001 H431 H 0 12.217 -3.443 0.914 115 M_OKA_00001 H432 H 0 13.366 -2.636 0.147 116 M_OKA_00001 H433 H 0 11.905 -2.750 -0.494 117 M_OKA_00001 H441 H 0 5.416 -0.515 4.392 118 M_OKA_00001 H442 H 0 5.365 1.084 4.385 119 M_OKA_00001 H443 H 0 5.062 0.267 3.042 120 M_OKA_00001 HO2 H 0 8.691 -0.564 6.010 121 M_OKA_00001 HO3 H 0 8.127 -0.801 2.422 122 M_OKA_00001 HO5 H 0 12.319 2.348 -0.846 123 M_OKA_00001 HO10 H 0 7.400 3.369 6.240 124 M_OKA_00001 HO11 H 0 5.925 8.153 2.714 125 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OKA_00001 C1 C2 SING 1 M_OKA_00001 C1 O1 DOUB 2 M_OKA_00001 C1 O2 SING 3 M_OKA_00001 C2 C3 SING 4 M_OKA_00001 C2 C44 SING 5 M_OKA_00001 C2 O3 SING 6 M_OKA_00001 C3 C4 SING 7 M_OKA_00001 C3 H31 SING 8 M_OKA_00001 C3 H32 SING 9 M_OKA_00001 C4 C5 SING 10 M_OKA_00001 C4 O4 SING 11 M_OKA_00001 C4 H41 SING 12 M_OKA_00001 C5 C6 SING 13 M_OKA_00001 C5 H51 SING 14 M_OKA_00001 C5 H52 SING 15 M_OKA_00001 C6 C7 SING 16 M_OKA_00001 C6 H61 SING 17 M_OKA_00001 C6 H62 SING 18 M_OKA_00001 C7 C8 SING 19 M_OKA_00001 C7 O5 SING 20 M_OKA_00001 C7 H71 SING 21 M_OKA_00001 C8 C9 SING 22 M_OKA_00001 C8 O4 SING 23 M_OKA_00001 C8 O6 SING 24 M_OKA_00001 C9 C10 DOUB 25 M_OKA_00001 C9 H91 SING 26 M_OKA_00001 C10 C11 SING 27 M_OKA_00001 C10 C43 SING 28 M_OKA_00001 C11 C12 SING 29 M_OKA_00001 C11 H111 SING 30 M_OKA_00001 C11 H112 SING 31 M_OKA_00001 C12 C13 SING 32 M_OKA_00001 C12 O6 SING 33 M_OKA_00001 C12 H121 SING 34 M_OKA_00001 C13 C14 SING 35 M_OKA_00001 C13 C42 SING 36 M_OKA_00001 C13 H131 SING 37 M_OKA_00001 C14 C15 DOUB 38 M_OKA_00001 C14 H141 SING 39 M_OKA_00001 C15 C16 SING 40 M_OKA_00001 C15 H151 SING 41 M_OKA_00001 C16 C17 SING 42 M_OKA_00001 C16 O7 SING 43 M_OKA_00001 C16 H161 SING 44 M_OKA_00001 C17 C18 SING 45 M_OKA_00001 C17 H171 SING 46 M_OKA_00001 C17 H172 SING 47 M_OKA_00001 C18 C19 SING 48 M_OKA_00001 C18 H181 SING 49 M_OKA_00001 C18 H182 SING 50 M_OKA_00001 C19 C20 SING 51 M_OKA_00001 C19 O7 SING 52 M_OKA_00001 C19 O8 SING 53 M_OKA_00001 C20 C21 SING 54 M_OKA_00001 C20 H201 SING 55 M_OKA_00001 C20 H202 SING 56 M_OKA_00001 C21 C22 SING 57 M_OKA_00001 C21 H211 SING 58 M_OKA_00001 C21 H212 SING 59 M_OKA_00001 C22 C23 SING 60 M_OKA_00001 C22 O9 SING 61 M_OKA_00001 C22 H221 SING 62 M_OKA_00001 C23 C24 SING 63 M_OKA_00001 C23 O8 SING 64 M_OKA_00001 C23 H231 SING 65 M_OKA_00001 C24 C25 SING 66 M_OKA_00001 C24 O10 SING 67 M_OKA_00001 C24 H241 SING 68 M_OKA_00001 C25 C26 SING 69 M_OKA_00001 C25 C41 DOUB 70 M_OKA_00001 C26 C27 SING 71 M_OKA_00001 C26 O9 SING 72 M_OKA_00001 C26 H261 SING 73 M_OKA_00001 C27 C28 SING 74 M_OKA_00001 C27 O11 SING 75 M_OKA_00001 C27 H271 SING 76 M_OKA_00001 C28 C29 SING 77 M_OKA_00001 C28 H281 SING 78 M_OKA_00001 C28 H282 SING 79 M_OKA_00001 C29 C30 SING 80 M_OKA_00001 C29 C40 SING 81 M_OKA_00001 C29 H291 SING 82 M_OKA_00001 C30 C31 SING 83 M_OKA_00001 C30 O12 SING 84 M_OKA_00001 C30 H301 SING 85 M_OKA_00001 C31 C32 SING 86 M_OKA_00001 C31 C39 SING 87 M_OKA_00001 C31 H311 SING 88 M_OKA_00001 C32 C33 SING 89 M_OKA_00001 C32 H321 SING 90 M_OKA_00001 C32 H322 SING 91 M_OKA_00001 C33 C34 SING 92 M_OKA_00001 C33 H331 SING 93 M_OKA_00001 C33 H332 SING 94 M_OKA_00001 C34 C35 SING 95 M_OKA_00001 C34 O12 SING 96 M_OKA_00001 C34 O13 SING 97 M_OKA_00001 C35 C36 SING 98 M_OKA_00001 C35 H351 SING 99 M_OKA_00001 C35 H352 SING 100 M_OKA_00001 C36 C37 SING 101 M_OKA_00001 C36 H361 SING 102 M_OKA_00001 C36 H362 SING 103 M_OKA_00001 C37 C38 SING 104 M_OKA_00001 C37 H371 SING 105 M_OKA_00001 C37 H372 SING 106 M_OKA_00001 C38 O13 SING 107 M_OKA_00001 C38 H381 SING 108 M_OKA_00001 C38 H382 SING 109 M_OKA_00001 C39 H391 SING 110 M_OKA_00001 C39 H392 SING 111 M_OKA_00001 C39 H393 SING 112 M_OKA_00001 C40 H401 SING 113 M_OKA_00001 C40 H402 SING 114 M_OKA_00001 C40 H403 SING 115 M_OKA_00001 C41 H411 SING 116 M_OKA_00001 C41 H412 SING 117 M_OKA_00001 C42 H421 SING 118 M_OKA_00001 C42 H422 SING 119 M_OKA_00001 C42 H423 SING 120 M_OKA_00001 C43 H431 SING 121 M_OKA_00001 C43 H432 SING 122 M_OKA_00001 C43 H433 SING 123 M_OKA_00001 C44 H441 SING 124 M_OKA_00001 C44 H442 SING 125 M_OKA_00001 C44 H443 SING 126 M_OKA_00001 O2 HO2 SING 127 M_OKA_00001 O3 HO3 SING 128 M_OKA_00001 O5 HO5 SING 129 M_OKA_00001 O10 HO10 SING 130 M_OKA_00001 O11 HO11 SING 131 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OKA_00001 SMILES ;CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O ; M_OKA_00001 SMILES_CANONICAL ;C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O ; M_OKA_00001 InChI ;InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1 ; M_OKA_00001 InChIKey QNDVLZJODHBUFM-WFXQOWMNSA-N # _pdbx_chem_comp_model_audit.model_id M_OKA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OLA_00001 # _pdbx_chem_comp_model.id M_OLA_00001 _pdbx_chem_comp_model.comp_id OLA # _pdbx_chem_comp_model_reference.model_id M_OLA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OLECAC03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OLA_00001 experiment_temperature 263.0 M_OLA_00001 publication_doi 10.1021/jp963400a M_OLA_00001 r_factor 5.7 M_OLA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OLA_00001 C1 C 0 -0.757 -1.273 1.225 1 M_OLA_00001 O1 O 0 0.406 -1.342 0.884 2 M_OLA_00001 O2 O 0 -1.559 -0.349 0.779 3 M_OLA_00001 C2 C 0 -1.395 -2.220 2.177 4 M_OLA_00001 C3 C 0 -0.460 -3.168 2.874 5 M_OLA_00001 C4 C 0 -1.162 -3.996 3.931 6 M_OLA_00001 C5 C 0 -0.271 -4.978 4.667 7 M_OLA_00001 C6 C 0 -0.993 -5.748 5.747 8 M_OLA_00001 C7 C 0 -0.144 -6.767 6.473 9 M_OLA_00001 C8 C 0 -0.891 -7.520 7.545 10 M_OLA_00001 C9 C 0 -0.130 -8.618 8.216 11 M_OLA_00001 C10 C 0 -0.563 -9.302 9.238 12 M_OLA_00001 C11 C 0 -1.878 -9.097 9.921 13 M_OLA_00001 C12 C 0 -2.227 -10.114 10.973 14 M_OLA_00001 C13 C 0 -3.516 -9.799 11.710 15 M_OLA_00001 C14 C 0 -3.890 -10.799 12.776 16 M_OLA_00001 C15 C 0 -5.171 -10.454 13.522 17 M_OLA_00001 C16 C 0 -5.575 -11.461 14.579 18 M_OLA_00001 C17 C 0 -6.855 -11.096 15.300 19 M_OLA_00001 C18 C 0 -7.303 -12.113 16.325 20 M_OLA_00001 HO2 H 0 -0.991 0.255 0.142 21 M_OLA_00001 H21 H 0 -1.921 -1.692 2.770 22 M_OLA_00001 H22 H 0 -2.026 -2.731 1.731 23 M_OLA_00001 H31 H 0 -0.032 -3.694 2.234 24 M_OLA_00001 H32 H 0 0.245 -2.665 3.320 25 M_OLA_00001 H41 H 0 -1.574 -3.359 4.593 26 M_OLA_00001 H42 H 0 -1.859 -4.438 3.568 27 M_OLA_00001 H51 H 0 0.420 -4.491 5.096 28 M_OLA_00001 H52 H 0 0.160 -5.594 4.025 29 M_OLA_00001 H61 H 0 -1.714 -6.199 5.385 30 M_OLA_00001 H62 H 0 -1.377 -5.084 6.433 31 M_OLA_00001 H71 H 0 0.593 -6.353 6.912 32 M_OLA_00001 H72 H 0 0.243 -7.453 5.841 33 M_OLA_00001 H81 H 0 -1.208 -6.874 8.241 34 M_OLA_00001 H82 H 0 -1.701 -7.898 7.160 35 M_OLA_00001 H9 H 0 0.694 -8.818 7.851 36 M_OLA_00001 H10 H 0 -0.012 -9.938 9.553 37 M_OLA_00001 H111 H 0 -1.856 -8.212 10.324 38 M_OLA_00001 H112 H 0 -2.562 -9.029 9.265 39 M_OLA_00001 H121 H 0 -1.445 -10.145 11.623 40 M_OLA_00001 H122 H 0 -2.330 -11.004 10.574 41 M_OLA_00001 H131 H 0 -4.224 -9.761 11.090 42 M_OLA_00001 H132 H 0 -3.455 -8.905 12.105 43 M_OLA_00001 H141 H 0 -3.137 -10.869 13.423 44 M_OLA_00001 H142 H 0 -3.972 -11.649 12.387 45 M_OLA_00001 H151 H 0 -5.947 -10.343 12.860 46 M_OLA_00001 H152 H 0 -5.050 -9.597 13.886 47 M_OLA_00001 H161 H 0 -4.886 -11.569 15.325 48 M_OLA_00001 H162 H 0 -5.697 -12.324 14.197 49 M_OLA_00001 H171 H 0 -7.605 -10.958 14.614 50 M_OLA_00001 H172 H 0 -6.741 -10.266 15.715 51 M_OLA_00001 H181 H 0 -8.279 -11.786 16.675 52 M_OLA_00001 H182 H 0 -6.730 -12.180 16.949 53 M_OLA_00001 H183 H 0 -7.371 -12.984 15.930 54 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OLA_00001 C1 O1 DOUB 1 M_OLA_00001 C1 O2 SING 2 M_OLA_00001 C1 C2 SING 3 M_OLA_00001 O2 HO2 SING 4 M_OLA_00001 C2 C3 SING 5 M_OLA_00001 C2 H21 SING 6 M_OLA_00001 C2 H22 SING 7 M_OLA_00001 C3 C4 SING 8 M_OLA_00001 C3 H31 SING 9 M_OLA_00001 C3 H32 SING 10 M_OLA_00001 C4 C5 SING 11 M_OLA_00001 C4 H41 SING 12 M_OLA_00001 C4 H42 SING 13 M_OLA_00001 C5 C6 SING 14 M_OLA_00001 C5 H51 SING 15 M_OLA_00001 C5 H52 SING 16 M_OLA_00001 C6 C7 SING 17 M_OLA_00001 C6 H61 SING 18 M_OLA_00001 C6 H62 SING 19 M_OLA_00001 C7 C8 SING 20 M_OLA_00001 C7 H71 SING 21 M_OLA_00001 C7 H72 SING 22 M_OLA_00001 C8 C9 SING 23 M_OLA_00001 C8 H81 SING 24 M_OLA_00001 C8 H82 SING 25 M_OLA_00001 C9 C10 DOUB 26 M_OLA_00001 C9 H9 SING 27 M_OLA_00001 C10 C11 SING 28 M_OLA_00001 C10 H10 SING 29 M_OLA_00001 C11 C12 SING 30 M_OLA_00001 C11 H111 SING 31 M_OLA_00001 C11 H112 SING 32 M_OLA_00001 C12 C13 SING 33 M_OLA_00001 C12 H121 SING 34 M_OLA_00001 C12 H122 SING 35 M_OLA_00001 C13 C14 SING 36 M_OLA_00001 C13 H131 SING 37 M_OLA_00001 C13 H132 SING 38 M_OLA_00001 C14 C15 SING 39 M_OLA_00001 C14 H141 SING 40 M_OLA_00001 C14 H142 SING 41 M_OLA_00001 C15 C16 SING 42 M_OLA_00001 C15 H151 SING 43 M_OLA_00001 C15 H152 SING 44 M_OLA_00001 C16 C17 SING 45 M_OLA_00001 C16 H161 SING 46 M_OLA_00001 C16 H162 SING 47 M_OLA_00001 C17 C18 SING 48 M_OLA_00001 C17 H171 SING 49 M_OLA_00001 C17 H172 SING 50 M_OLA_00001 C18 H181 SING 51 M_OLA_00001 C18 H182 SING 52 M_OLA_00001 C18 H183 SING 53 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OLA_00001 SMILES 'CCCCCCCCC=CCCCCCCCC(=O)O' M_OLA_00001 SMILES_CANONICAL 'CCCCCCCC/C=C\CCCCCCCC(=O)O' M_OLA_00001 InChI ;InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- ; M_OLA_00001 InChIKey ZQPPMHVWECSIRJ-KTKRTIGZSA-N # _pdbx_chem_comp_model_audit.model_id M_OLA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OMD_00001 # _pdbx_chem_comp_model.id M_OMD_00001 _pdbx_chem_comp_model.comp_id OMD # _pdbx_chem_comp_model_reference.model_id M_OMD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LINPUT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OMD_00001 experiment_temperature 295.0 M_OMD_00001 publication_doi 10.1107/S0108270194010176 M_OMD_00001 r_factor 4.9 M_OMD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OMD_00001 C1 C 0 1.150 0.818 1.391 1 M_OMD_00001 C2 C 0 2.020 1.466 2.426 2 M_OMD_00001 "C1'" C 0 2.120 0.682 3.698 3 M_OMD_00001 "C2'" C 0 1.246 0.884 4.747 4 M_OMD_00001 "C3'" C 0 1.352 0.153 5.915 5 M_OMD_00001 "O3'" O 0 0.428 0.418 6.923 6 M_OMD_00001 "C4'" C 0 2.321 -0.797 6.044 7 M_OMD_00001 "C5'" C 0 3.210 -1.018 5.004 8 M_OMD_00001 "C6'" C 0 3.106 -0.284 3.847 9 M_OMD_00001 "O6'" O 0 3.964 -0.451 2.788 10 M_OMD_00001 O1 O 0 0.437 -0.138 1.585 11 M_OMD_00001 O2 O 0 1.225 1.423 0.227 12 M_OMD_00001 H21 H 0 1.592 2.304 2.565 13 M_OMD_00001 H22 H 0 2.897 1.589 2.045 14 M_OMD_00001 "H2'" H 0 0.602 1.520 4.688 15 M_OMD_00001 HO3 H 0 0.391 -0.380 7.568 16 M_OMD_00001 "H4'" H 0 2.370 -1.471 6.782 17 M_OMD_00001 "H5'" H 0 3.859 -1.749 5.112 18 M_OMD_00001 HO6 H 0 4.778 -1.211 2.868 19 M_OMD_00001 HO2 H 0 0.375 1.038 -0.398 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OMD_00001 C1 C2 SING 1 M_OMD_00001 C1 O1 DOUB 2 M_OMD_00001 C1 O2 SING 3 M_OMD_00001 C2 "C1'" SING 4 M_OMD_00001 C2 H21 SING 5 M_OMD_00001 C2 H22 SING 6 M_OMD_00001 "C1'" "C2'" DOUB 7 M_OMD_00001 "C1'" "C6'" SING 8 M_OMD_00001 "C2'" "C3'" SING 9 M_OMD_00001 "C2'" "H2'" SING 10 M_OMD_00001 "C3'" "O3'" SING 11 M_OMD_00001 "C3'" "C4'" DOUB 12 M_OMD_00001 "O3'" HO3 SING 13 M_OMD_00001 "C4'" "C5'" SING 14 M_OMD_00001 "C4'" "H4'" SING 15 M_OMD_00001 "C5'" "C6'" DOUB 16 M_OMD_00001 "C5'" "H5'" SING 17 M_OMD_00001 "C6'" "O6'" SING 18 M_OMD_00001 "O6'" HO6 SING 19 M_OMD_00001 O2 HO2 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OMD_00001 SMILES 'c1cc(c(cc1O)CC(=O)O)O' M_OMD_00001 SMILES_CANONICAL 'c1cc(c(cc1O)CC(=O)O)O' M_OMD_00001 InChI 'InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)' M_OMD_00001 InChIKey IGMNYECMUMZDDF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OMD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OMM_00001 # _pdbx_chem_comp_model.id M_OMM_00001 _pdbx_chem_comp_model.comp_id OMM # _pdbx_chem_comp_model_reference.model_id M_OMM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IPOHUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OMM_00001 experiment_temperature 110.0 M_OMM_00001 publication_doi 10.1016/j.bmcl.2010.12.123 M_OMM_00001 r_factor 4.2 M_OMM_00001 all_atoms_have_sites Y M_OMM_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OMM_00001 N1 N 0 3.765 4.086 8.915 1 M_OMM_00001 C2 C 0 4.526 5.017 9.574 2 M_OMM_00001 N3 N 0 4.254 5.080 10.867 3 M_OMM_00001 C4 C 0 2.925 3.506 9.870 4 M_OMM_00001 C5 C 0 3.247 4.139 11.069 5 M_OMM_00001 C6 C 0 3.023 3.834 6.574 6 M_OMM_00001 C7 C 0 4.112 3.520 7.591 7 M_OMM_00001 C8 C 0 1.923 2.549 9.774 8 M_OMM_00001 N9 N 0 3.507 4.365 5.410 9 M_OMM_00001 C10 C 0 2.584 3.830 12.250 10 M_OMM_00001 C11 C 0 1.287 2.263 10.957 11 M_OMM_00001 C12 C 0 2.768 4.677 4.259 12 M_OMM_00001 C13 C 0 0.829 5.837 0.623 13 M_OMM_00001 C14 C 0 5.505 5.907 8.927 14 M_OMM_00001 C15 C 0 1.607 2.885 12.148 15 M_OMM_00001 C16 C 0 1.474 5.422 1.892 16 M_OMM_00001 C17 C 0 3.305 5.616 3.388 17 M_OMM_00001 C18 C 0 2.693 5.998 2.230 18 M_OMM_00001 O19 O 0 1.851 3.602 6.781 19 M_OMM_00001 O20 O 0 1.300 6.687 -0.118 20 M_OMM_00001 C21 C 0 1.547 4.108 3.917 21 M_OMM_00001 C22 C 0 0.910 4.473 2.741 22 M_OMM_00001 C23 C 0 4.383 2.022 7.682 23 M_OMM_00001 C24 C 0 6.703 6.161 9.583 24 M_OMM_00001 C25 C 0 5.225 6.574 7.739 25 M_OMM_00001 F26 F 0 0.261 1.380 10.960 26 M_OMM_00001 F27 F 0 0.861 2.555 13.243 27 M_OMM_00001 F28 F 0 4.505 6.157 3.720 28 M_OMM_00001 O29 O 0 -0.310 5.204 0.379 29 M_OMM_00001 C30 C 0 7.287 7.736 7.911 30 M_OMM_00001 C31 C 0 6.125 7.484 7.224 31 M_OMM_00001 C32 C 0 7.604 7.066 9.080 32 M_OMM_00001 CL33 CL 0 8.399 8.936 7.307 33 M_OMM_00001 C34 C 0 5.500 1.753 8.695 34 M_OMM_00001 C35 C 0 4.733 1.427 6.323 35 M_OMM_00001 C36 C 0 5.070 -0.047 6.419 36 M_OMM_00001 C37 C 0 5.824 0.271 8.784 37 M_OMM_00001 C38 C 0 6.181 -0.282 7.424 38 M_OMM_00001 H7 H 0 4.936 3.954 7.287 39 M_OMM_00001 H8 H 0 1.700 2.134 8.972 40 M_OMM_00001 HN9 H 0 4.351 4.523 5.379 41 M_OMM_00001 H10 H 0 2.793 4.241 13.057 42 M_OMM_00001 H18 H 0 3.085 6.634 1.676 43 M_OMM_00001 H21 H 0 1.154 3.480 4.481 44 M_OMM_00001 H22 H 0 0.097 4.081 2.516 45 M_OMM_00001 H23 H 0 3.568 1.584 8.005 46 M_OMM_00001 H24 H 0 6.898 5.711 10.373 47 M_OMM_00001 H25 H 0 4.428 6.406 7.289 48 M_OMM_00001 H31 H 0 5.947 7.922 6.423 49 M_OMM_00001 H32 H 0 8.409 7.227 9.518 50 M_OMM_00001 H34 H 0 6.296 2.242 8.433 51 M_OMM_00001 H34A H 0 5.227 2.075 9.568 52 M_OMM_00001 H35 H 0 5.491 1.904 5.950 53 M_OMM_00001 H35A H 0 3.982 1.545 5.719 54 M_OMM_00001 H36 H 0 5.348 -0.372 5.549 55 M_OMM_00001 H36A H 0 4.280 -0.541 6.688 56 M_OMM_00001 H37 H 0 5.058 -0.207 9.136 57 M_OMM_00001 H37A H 0 6.568 0.138 9.391 58 M_OMM_00001 H38 H 0 6.994 0.142 7.108 59 M_OMM_00001 H38A H 0 6.349 -1.234 7.499 60 M_OMM_00001 H29 H 0 -0.623 5.470 -0.331 61 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OMM_00001 N1 C2 SING 1 M_OMM_00001 N1 C4 SING 2 M_OMM_00001 N1 C7 SING 3 M_OMM_00001 C2 N3 DOUB 4 M_OMM_00001 C2 C14 SING 5 M_OMM_00001 N3 C5 SING 6 M_OMM_00001 C4 C5 DOUB 7 M_OMM_00001 C4 C8 SING 8 M_OMM_00001 C5 C10 SING 9 M_OMM_00001 C6 C7 SING 10 M_OMM_00001 C6 N9 SING 11 M_OMM_00001 C6 O19 DOUB 12 M_OMM_00001 C7 C23 SING 13 M_OMM_00001 C8 C11 DOUB 14 M_OMM_00001 N9 C12 SING 15 M_OMM_00001 C10 C15 DOUB 16 M_OMM_00001 C11 C15 SING 17 M_OMM_00001 C11 F26 SING 18 M_OMM_00001 C12 C17 DOUB 19 M_OMM_00001 C12 C21 SING 20 M_OMM_00001 C13 C16 SING 21 M_OMM_00001 C13 O20 DOUB 22 M_OMM_00001 C13 O29 SING 23 M_OMM_00001 C14 C24 DOUB 24 M_OMM_00001 C14 C25 SING 25 M_OMM_00001 C15 F27 SING 26 M_OMM_00001 C16 C18 DOUB 27 M_OMM_00001 C16 C22 SING 28 M_OMM_00001 C17 C18 SING 29 M_OMM_00001 C17 F28 SING 30 M_OMM_00001 C21 C22 DOUB 31 M_OMM_00001 C23 C34 SING 32 M_OMM_00001 C23 C35 SING 33 M_OMM_00001 C24 C32 SING 34 M_OMM_00001 C25 C31 DOUB 35 M_OMM_00001 C30 C31 SING 36 M_OMM_00001 C30 C32 DOUB 37 M_OMM_00001 C30 CL33 SING 38 M_OMM_00001 C34 C37 SING 39 M_OMM_00001 C35 C36 SING 40 M_OMM_00001 C36 C38 SING 41 M_OMM_00001 C37 C38 SING 42 M_OMM_00001 C7 H7 SING 43 M_OMM_00001 C8 H8 SING 44 M_OMM_00001 N9 HN9 SING 45 M_OMM_00001 C10 H10 SING 46 M_OMM_00001 C18 H18 SING 47 M_OMM_00001 C21 H21 SING 48 M_OMM_00001 C22 H22 SING 49 M_OMM_00001 C23 H23 SING 50 M_OMM_00001 C24 H24 SING 51 M_OMM_00001 C25 H25 SING 52 M_OMM_00001 C31 H31 SING 53 M_OMM_00001 C32 H32 SING 54 M_OMM_00001 C34 H34 SING 55 M_OMM_00001 C34 H34A SING 56 M_OMM_00001 C35 H35 SING 57 M_OMM_00001 C35 H35A SING 58 M_OMM_00001 C36 H36 SING 59 M_OMM_00001 C36 H36A SING 60 M_OMM_00001 C37 H37 SING 61 M_OMM_00001 C37 H37A SING 62 M_OMM_00001 C38 H38 SING 63 M_OMM_00001 C38 H38A SING 64 M_OMM_00001 O29 H29 SING 65 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OMM_00001 SMILES 'c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5F)C(=O)O)F)F)Cl' M_OMM_00001 SMILES_CANONICAL 'c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5F)C(=O)O)F)F)Cl' M_OMM_00001 InChI ;InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1 ; M_OMM_00001 InChIKey DGVNGMXASUNRAO-VWLOTQADSA-N # _pdbx_chem_comp_model_audit.model_id M_OMM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ONB_00001 # _pdbx_chem_comp_model.id M_ONB_00001 _pdbx_chem_comp_model.comp_id ONB # _pdbx_chem_comp_model_reference.model_id M_ONB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BZAZPO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ONB_00001 experiment_temperature 295.0 M_ONB_00001 publication_doi 10.1107/S0567740880009685 M_ONB_00001 r_factor 3.5 M_ONB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ONB_00001 CAA C 0 1.525 1.288 -0.213 1 M_ONB_00001 CAB C 0 1.525 8.918 -0.213 2 M_ONB_00001 CAC C 0 1.035 1.660 1.020 3 M_ONB_00001 CAD C 0 1.035 8.547 1.020 4 M_ONB_00001 CAE C 0 2.230 2.211 -0.953 5 M_ONB_00001 CAF C 0 2.230 7.996 -0.953 6 M_ONB_00001 CAG C 0 1.252 2.935 1.492 7 M_ONB_00001 CAH C 0 1.252 7.271 1.492 8 M_ONB_00001 CAI C 0 3.223 4.442 -1.355 9 M_ONB_00001 CAJ C 0 3.223 5.765 -1.355 10 M_ONB_00001 NAK N 0 2.279 5.103 1.349 11 M_ONB_00001 CAL C 0 2.464 3.517 -0.511 12 M_ONB_00001 CAM C 0 2.464 6.689 -0.511 13 M_ONB_00001 CAN C 0 1.971 3.862 0.756 14 M_ONB_00001 CAO C 0 1.971 6.344 0.756 15 M_ONB_00001 HAA H 0 1.407 0.347 -0.531 16 M_ONB_00001 HAB H 0 1.407 9.859 -0.531 17 M_ONB_00001 HAC H 0 0.543 0.939 1.539 18 M_ONB_00001 HAD H 0 0.543 9.267 1.539 19 M_ONB_00001 HAE H 0 2.583 1.980 -1.786 20 M_ONB_00001 HAF H 0 2.583 8.226 -1.786 21 M_ONB_00001 HAG H 0 0.913 3.225 2.420 22 M_ONB_00001 HAH H 0 0.913 6.981 2.420 23 M_ONB_00001 HAI H 0 3.726 3.980 -2.070 24 M_ONB_00001 HAJ H 0 3.726 6.226 -2.070 25 M_ONB_00001 HNAK H 0 2.032 5.103 2.239 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ONB_00001 CAA CAC DOUB 1 M_ONB_00001 CAA CAE SING 2 M_ONB_00001 CAB CAD DOUB 3 M_ONB_00001 CAB CAF SING 4 M_ONB_00001 CAC CAG SING 5 M_ONB_00001 CAD CAH SING 6 M_ONB_00001 CAE CAL DOUB 7 M_ONB_00001 CAF CAM DOUB 8 M_ONB_00001 CAG CAN DOUB 9 M_ONB_00001 CAH CAO DOUB 10 M_ONB_00001 CAI CAJ DOUB 11 M_ONB_00001 CAI CAL SING 12 M_ONB_00001 CAJ CAM SING 13 M_ONB_00001 NAK CAN SING 14 M_ONB_00001 NAK CAO SING 15 M_ONB_00001 CAL CAN SING 16 M_ONB_00001 CAM CAO SING 17 M_ONB_00001 CAA HAA SING 18 M_ONB_00001 CAB HAB SING 19 M_ONB_00001 CAC HAC SING 20 M_ONB_00001 CAD HAD SING 21 M_ONB_00001 CAE HAE SING 22 M_ONB_00001 CAF HAF SING 23 M_ONB_00001 CAG HAG SING 24 M_ONB_00001 CAH HAH SING 25 M_ONB_00001 CAI HAI SING 26 M_ONB_00001 CAJ HAJ SING 27 M_ONB_00001 NAK HNAK SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ONB_00001 SMILES 'c1ccc2c(c1)C=Cc3ccccc3N2' M_ONB_00001 SMILES_CANONICAL 'c1ccc2c(c1)C=Cc3ccccc3N2' M_ONB_00001 InChI 'InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H' M_ONB_00001 InChIKey LCGTWRLJTMHIQZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ONB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OOF_00001 # _pdbx_chem_comp_model.id M_OOF_00001 _pdbx_chem_comp_model.comp_id OOF # _pdbx_chem_comp_model_reference.model_id M_OOF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IPOHOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OOF_00001 experiment_temperature 295.0 M_OOF_00001 publication_doi 10.1016/j.bmcl.2010.12.123 M_OOF_00001 r_factor 5.0 M_OOF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OOF_00001 N1 N 0 6.308 23.090 2.606 1 M_OOF_00001 C2 C 0 7.029 24.084 3.209 2 M_OOF_00001 N3 N 0 6.728 24.214 4.498 3 M_OOF_00001 C4 C 0 5.472 22.546 3.573 4 M_OOF_00001 C5 C 0 5.781 23.265 4.727 5 M_OOF_00001 C6 C 0 5.609 22.774 0.240 6 M_OOF_00001 C7 C 0 6.680 22.493 1.296 7 M_OOF_00001 C8 C 0 4.514 21.567 3.553 8 M_OOF_00001 C9 C 0 5.114 22.974 5.952 9 M_OOF_00001 N10 N 0 6.124 23.393 -0.877 10 M_OOF_00001 C11 C 0 3.868 21.306 4.734 11 M_OOF_00001 C12 C 0 7.996 24.959 2.538 12 M_OOF_00001 C13 C 0 4.181 22.027 5.903 13 M_OOF_00001 C14 C 0 3.742 24.949 -5.780 14 M_OOF_00001 O15 O 0 4.462 22.497 0.394 15 M_OOF_00001 C16 C 0 4.335 24.528 -4.472 16 M_OOF_00001 O17 O 0 4.263 25.733 -6.522 17 M_OOF_00001 C18 C 0 6.993 21.027 1.423 18 M_OOF_00001 C19 C 0 9.200 25.201 3.145 19 M_OOF_00001 C20 C 0 7.678 25.631 1.359 20 M_OOF_00001 C21 C 0 5.451 23.763 -2.068 21 M_OOF_00001 C22 C 0 5.554 24.991 -4.123 22 M_OOF_00001 C23 C 0 3.659 23.679 -3.629 23 M_OOF_00001 F24 F 0 2.885 20.385 4.785 24 M_OOF_00001 F25 F 0 3.474 21.672 7.019 25 M_OOF_00001 O26 O 0 2.580 24.384 -6.015 26 M_OOF_00001 C27 C 0 9.785 26.731 1.432 27 M_OOF_00001 C28 C 0 6.135 24.624 -2.917 28 M_OOF_00001 C29 C 0 4.226 23.281 -2.407 29 M_OOF_00001 C30 C 0 10.102 26.089 2.584 30 M_OOF_00001 C31 C 0 8.567 26.510 0.804 31 M_OOF_00001 CL32 CL 0 10.872 27.892 0.746 32 M_OOF_00001 C33 C 0 7.367 20.420 0.054 33 M_OOF_00001 C34 C 0 8.129 20.780 2.407 34 M_OOF_00001 C35 C 0 8.552 19.331 2.481 35 M_OOF_00001 C36 C 0 7.787 18.979 0.151 36 M_OOF_00001 C37 C 0 8.929 18.800 1.155 37 M_OOF_00001 H7 H 0 7.502 22.939 0.999 38 M_OOF_00001 H8 H 0 4.312 21.099 2.773 39 M_OOF_00001 H9 H 0 5.318 23.423 6.741 40 M_OOF_00001 HN10 H 0 6.963 23.579 -0.848 41 M_OOF_00001 H18 H 0 6.193 20.571 1.755 42 M_OOF_00001 H19 H 0 9.413 24.763 3.937 43 M_OOF_00001 H20 H 0 6.857 25.482 0.948 44 M_OOF_00001 H22 H 0 6.011 25.563 -4.698 45 M_OOF_00001 H23 H 0 2.817 23.363 -3.869 46 M_OOF_00001 H28 H 0 6.972 24.949 -2.681 47 M_OOF_00001 H29 H 0 3.772 22.700 -1.840 48 M_OOF_00001 H30 H 0 10.921 26.247 2.996 49 M_OOF_00001 H31 H 0 8.359 26.955 0.014 50 M_OOF_00001 H33 H 0 6.605 20.487 -0.541 51 M_OOF_00001 H33A H 0 8.091 20.934 -0.333 52 M_OOF_00001 H34 H 0 7.850 21.071 3.289 53 M_OOF_00001 H34A H 0 8.893 21.318 2.146 54 M_OOF_00001 H35 H 0 9.307 19.249 3.084 55 M_OOF_00001 H35A H 0 7.823 18.803 2.841 56 M_OOF_00001 H36 H 0 7.028 18.442 0.429 57 M_OOF_00001 H36A H 0 8.073 18.668 -0.721 58 M_OOF_00001 H37 H 0 9.717 19.266 0.833 59 M_OOF_00001 H37A H 0 9.145 17.861 1.233 60 M_OOF_00001 H26 H 0 2.341 24.558 -6.780 61 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OOF_00001 N1 C2 SING 1 M_OOF_00001 N1 C4 SING 2 M_OOF_00001 N1 C7 SING 3 M_OOF_00001 C2 N3 DOUB 4 M_OOF_00001 C2 C12 SING 5 M_OOF_00001 N3 C5 SING 6 M_OOF_00001 C4 C5 DOUB 7 M_OOF_00001 C4 C8 SING 8 M_OOF_00001 C5 C9 SING 9 M_OOF_00001 C6 C7 SING 10 M_OOF_00001 C6 N10 SING 11 M_OOF_00001 C6 O15 DOUB 12 M_OOF_00001 C7 C18 SING 13 M_OOF_00001 C8 C11 DOUB 14 M_OOF_00001 C9 C13 DOUB 15 M_OOF_00001 N10 C21 SING 16 M_OOF_00001 C11 C13 SING 17 M_OOF_00001 C11 F24 SING 18 M_OOF_00001 C12 C19 DOUB 19 M_OOF_00001 C12 C20 SING 20 M_OOF_00001 C13 F25 SING 21 M_OOF_00001 C14 C16 SING 22 M_OOF_00001 C14 O17 DOUB 23 M_OOF_00001 C14 O26 SING 24 M_OOF_00001 C16 C22 DOUB 25 M_OOF_00001 C16 C23 SING 26 M_OOF_00001 C18 C33 SING 27 M_OOF_00001 C18 C34 SING 28 M_OOF_00001 C19 C30 SING 29 M_OOF_00001 C20 C31 DOUB 30 M_OOF_00001 C21 C28 DOUB 31 M_OOF_00001 C21 C29 SING 32 M_OOF_00001 C22 C28 SING 33 M_OOF_00001 C23 C29 DOUB 34 M_OOF_00001 C27 C30 DOUB 35 M_OOF_00001 C27 C31 SING 36 M_OOF_00001 C27 CL32 SING 37 M_OOF_00001 C33 C36 SING 38 M_OOF_00001 C34 C35 SING 39 M_OOF_00001 C35 C37 SING 40 M_OOF_00001 C36 C37 SING 41 M_OOF_00001 C7 H7 SING 42 M_OOF_00001 C8 H8 SING 43 M_OOF_00001 C9 H9 SING 44 M_OOF_00001 N10 HN10 SING 45 M_OOF_00001 C18 H18 SING 46 M_OOF_00001 C19 H19 SING 47 M_OOF_00001 C20 H20 SING 48 M_OOF_00001 C22 H22 SING 49 M_OOF_00001 C23 H23 SING 50 M_OOF_00001 C28 H28 SING 51 M_OOF_00001 C29 H29 SING 52 M_OOF_00001 C30 H30 SING 53 M_OOF_00001 C31 H31 SING 54 M_OOF_00001 C33 H33 SING 55 M_OOF_00001 C33 H33A SING 56 M_OOF_00001 C34 H34 SING 57 M_OOF_00001 C34 H34A SING 58 M_OOF_00001 C35 H35 SING 59 M_OOF_00001 C35 H35A SING 60 M_OOF_00001 C36 H36 SING 61 M_OOF_00001 C36 H36A SING 62 M_OOF_00001 C37 H37 SING 63 M_OOF_00001 C37 H37A SING 64 M_OOF_00001 O26 H26 SING 65 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OOF_00001 SMILES 'c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)Cl' M_OOF_00001 SMILES_CANONICAL 'c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)Cl' M_OOF_00001 InChI ;InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/t25-/m0/s1 ; M_OOF_00001 InChIKey OZGKPOZAIWDSQB-VWLOTQADSA-N # _pdbx_chem_comp_model_audit.model_id M_OOF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OPB_00001 # _pdbx_chem_comp_model.id M_OPB_00001 _pdbx_chem_comp_model.comp_id OPB # _pdbx_chem_comp_model_reference.model_id M_OPB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OXPHBU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OPB_00001 experiment_temperature 295.0 M_OPB_00001 publication_doi 10.1107/S0567740881002525 M_OPB_00001 r_factor 10.7 M_OPB_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OPB_00001 C16 C 0 -12.117 4.798 8.735 1 M_OPB_00001 C17 C 0 -11.706 4.786 7.383 2 M_OPB_00001 C12 C 0 -12.398 3.970 6.498 3 M_OPB_00001 C13 C 0 -13.429 3.130 6.936 4 M_OPB_00001 C14 C 0 -13.796 3.166 8.259 5 M_OPB_00001 C15 C 0 -13.130 3.972 9.144 6 M_OPB_00001 C8 C 0 -8.875 1.253 5.905 7 M_OPB_00001 C9 C 0 -7.757 1.806 6.381 8 M_OPB_00001 C10 C 0 -7.569 3.184 6.265 9 M_OPB_00001 C11 C 0 -8.610 3.954 5.730 10 M_OPB_00001 C6 C 0 -9.721 3.419 5.292 11 M_OPB_00001 C7 C 0 -9.880 2.011 5.360 12 M_OPB_00001 C21 C 0 -13.813 2.191 0.107 13 M_OPB_00001 C20 C 0 -12.326 1.987 0.438 14 M_OPB_00001 C19 C 0 -12.143 2.747 1.800 15 M_OPB_00001 C18 C 0 -12.443 4.254 1.644 16 M_OPB_00001 N2 N 0 -12.091 3.979 5.107 17 M_OPB_00001 C3 C 0 -12.945 4.456 4.163 18 M_OPB_00001 C4 C 0 -12.086 4.920 2.977 19 M_OPB_00001 C5 C 0 -10.703 4.697 3.453 20 M_OPB_00001 N1 N 0 -10.729 4.246 4.747 21 M_OPB_00001 O3 O 0 -14.136 4.478 4.270 22 M_OPB_00001 O5 O 0 -9.658 4.845 2.811 23 M_OPB_00001 O9 O 0 -6.793 1.074 7.004 24 M_OPB_00001 H16 H 0 -11.634 5.455 9.443 25 M_OPB_00001 H17 H 0 -10.879 5.393 7.048 26 M_OPB_00001 H13 H 0 -13.928 2.466 6.245 27 M_OPB_00001 H14 H 0 -14.616 2.554 8.604 28 M_OPB_00001 H15 H 0 -13.410 3.956 10.187 29 M_OPB_00001 H8 H 0 -8.991 0.180 5.949 30 M_OPB_00001 H10 H 0 -6.644 3.645 6.579 31 M_OPB_00001 H11 H 0 -8.492 5.026 5.677 32 M_OPB_00001 H7 H 0 -10.779 1.542 4.988 33 M_OPB_00001 H211 H 0 -14.024 3.267 0.017 34 M_OPB_00001 H212 H 0 -14.430 1.763 0.911 35 M_OPB_00001 H213 H 0 -14.050 1.691 -0.843 36 M_OPB_00001 H201 H 0 -11.686 2.422 -0.344 37 M_OPB_00001 H202 H 0 -12.092 0.918 0.550 38 M_OPB_00001 H191 H 0 -12.832 2.319 2.544 39 M_OPB_00001 H192 H 0 -11.106 2.621 2.144 40 M_OPB_00001 H181 H 0 -11.832 4.679 0.834 41 M_OPB_00001 H182 H 0 -13.509 4.407 1.419 42 M_OPB_00001 H4 H 0 -12.240 6.003 2.860 43 M_OPB_00001 H9 H 0 -6.083 1.646 7.268 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OPB_00001 C16 C17 DOUB 1 M_OPB_00001 C16 C15 SING 2 M_OPB_00001 C16 H16 SING 3 M_OPB_00001 C17 C12 SING 4 M_OPB_00001 C17 H17 SING 5 M_OPB_00001 C12 C13 DOUB 6 M_OPB_00001 C12 N2 SING 7 M_OPB_00001 C13 C14 SING 8 M_OPB_00001 C13 H13 SING 9 M_OPB_00001 C14 C15 DOUB 10 M_OPB_00001 C14 H14 SING 11 M_OPB_00001 C15 H15 SING 12 M_OPB_00001 C8 C9 DOUB 13 M_OPB_00001 C8 C7 SING 14 M_OPB_00001 C8 H8 SING 15 M_OPB_00001 C9 C10 SING 16 M_OPB_00001 C9 O9 SING 17 M_OPB_00001 C10 C11 DOUB 18 M_OPB_00001 C10 H10 SING 19 M_OPB_00001 C11 C6 SING 20 M_OPB_00001 C11 H11 SING 21 M_OPB_00001 C6 C7 DOUB 22 M_OPB_00001 C6 N1 SING 23 M_OPB_00001 C7 H7 SING 24 M_OPB_00001 C21 C20 SING 25 M_OPB_00001 C21 H211 SING 26 M_OPB_00001 C21 H212 SING 27 M_OPB_00001 C21 H213 SING 28 M_OPB_00001 C20 C19 SING 29 M_OPB_00001 C20 H201 SING 30 M_OPB_00001 C20 H202 SING 31 M_OPB_00001 C19 C18 SING 32 M_OPB_00001 C19 H191 SING 33 M_OPB_00001 C19 H192 SING 34 M_OPB_00001 C18 C4 SING 35 M_OPB_00001 C18 H181 SING 36 M_OPB_00001 C18 H182 SING 37 M_OPB_00001 N2 C3 SING 38 M_OPB_00001 N2 N1 SING 39 M_OPB_00001 C3 C4 SING 40 M_OPB_00001 C3 O3 DOUB 41 M_OPB_00001 C4 C5 SING 42 M_OPB_00001 C4 H4 SING 43 M_OPB_00001 C5 N1 SING 44 M_OPB_00001 C5 O5 DOUB 45 M_OPB_00001 O9 H9 SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OPB_00001 SMILES 'CCCCC1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3' M_OPB_00001 SMILES_CANONICAL 'CCCC[C@H]1C(=O)N(N(C1=O)c2ccc(cc2)O)c3ccccc3' M_OPB_00001 InChI ;InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1 ; M_OPB_00001 InChIKey HFHZKZSRXITVMK-KRWDZBQOSA-N # _pdbx_chem_comp_model_audit.model_id M_OPB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ORO_00001 # _pdbx_chem_comp_model.id M_ORO_00001 _pdbx_chem_comp_model.comp_id ORO # _pdbx_chem_comp_model_reference.model_id M_ORO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XARBEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ORO_00001 experiment_temperature 173.0 M_ORO_00001 publication_doi 10.1107/S0108270112001151 M_ORO_00001 r_factor 3.21 M_ORO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ORO_00001 N1 N 0 5.830 0.426 9.154 1 M_ORO_00001 C2 C 0 6.805 -0.301 9.790 2 M_ORO_00001 O2 O 0 7.293 0.026 10.860 3 M_ORO_00001 N3 N 0 7.200 -1.444 9.131 4 M_ORO_00001 C4 C 0 6.734 -1.892 7.911 5 M_ORO_00001 O4 O 0 7.162 -2.942 7.423 6 M_ORO_00001 C5 C 0 5.753 -1.041 7.292 7 M_ORO_00001 C6 C 0 5.340 0.071 7.922 8 M_ORO_00001 C7 C 0 4.326 0.976 7.277 9 M_ORO_00001 O71 O 0 3.909 0.756 6.167 10 M_ORO_00001 O72 O 0 3.988 1.987 8.018 11 M_ORO_00001 HN1 H 0 5.495 1.201 9.582 12 M_ORO_00001 HN3 H 0 7.755 -1.906 9.496 13 M_ORO_00001 H5 H 0 5.397 -1.266 6.440 14 M_ORO_00001 HO7 H 0 3.376 2.557 7.507 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ORO_00001 N1 C2 SING 1 M_ORO_00001 N1 C6 SING 2 M_ORO_00001 N1 HN1 SING 3 M_ORO_00001 C2 O2 DOUB 4 M_ORO_00001 C2 N3 SING 5 M_ORO_00001 N3 C4 SING 6 M_ORO_00001 N3 HN3 SING 7 M_ORO_00001 C4 O4 DOUB 8 M_ORO_00001 C4 C5 SING 9 M_ORO_00001 C5 C6 DOUB 10 M_ORO_00001 C5 H5 SING 11 M_ORO_00001 C6 C7 SING 12 M_ORO_00001 C7 O71 DOUB 13 M_ORO_00001 C7 O72 SING 14 M_ORO_00001 O72 HO7 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ORO_00001 SMILES 'c1c([nH]c(=O)[nH]c1=O)C(=O)O' M_ORO_00001 SMILES_CANONICAL 'c1c([nH]c(=O)[nH]c1=O)C(=O)O' M_ORO_00001 InChI 'InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)' M_ORO_00001 InChIKey PXQPEWDEAKTCGB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ORO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OSF_00001 # _pdbx_chem_comp_model.id M_OSF_00001 _pdbx_chem_comp_model.comp_id OSF # _pdbx_chem_comp_model_reference.model_id M_OSF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JOKWEL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OSF_00001 experiment_temperature 295.0 M_OSF_00001 publication_doi 10.1039/jm9920200395 M_OSF_00001 r_factor 6.54 M_OSF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OSF_00001 S S 0 4.588 0.043 -2.926 1 M_OSF_00001 O1 O 0 3.246 -0.842 -2.918 2 M_OSF_00001 O2 O 0 5.577 -0.988 -3.065 3 M_OSF_00001 O3 O -1 4.641 0.707 -1.684 4 M_OSF_00001 O4 O 0 4.498 0.907 -4.061 5 M_OSF_00001 C1 C 0 2.038 -0.180 -3.139 6 M_OSF_00001 C2 C 0 0.873 -1.094 -2.992 7 M_OSF_00001 C3 C 0 0.612 -1.582 -1.623 8 M_OSF_00001 C4 C 0 -0.632 -2.505 -1.521 9 M_OSF_00001 C5 C 0 -1.038 -2.847 -0.162 10 M_OSF_00001 C6 C 0 -2.292 -3.747 -0.054 11 M_OSF_00001 C7 C 0 -2.765 -4.059 1.293 12 M_OSF_00001 C8 C 0 -3.969 -4.969 1.359 13 M_OSF_00001 H1 H 0 2.041 0.168 -4.035 14 M_OSF_00001 H1A H 0 1.956 0.546 -2.515 15 M_OSF_00001 H2 H 0 1.015 -1.860 -3.556 16 M_OSF_00001 H2A H 0 0.094 -0.621 -3.287 17 M_OSF_00001 H3 H 0 0.474 -0.824 -1.050 18 M_OSF_00001 H3A H 0 1.383 -2.072 -1.325 19 M_OSF_00001 H4 H 0 -0.431 -3.320 -1.988 20 M_OSF_00001 H4A H 0 -1.367 -2.062 -1.954 21 M_OSF_00001 H5 H 0 -1.224 -2.033 0.313 22 M_OSF_00001 H5A H 0 -0.311 -3.307 0.265 23 M_OSF_00001 H6 H 0 -2.089 -4.578 -0.487 24 M_OSF_00001 H6A H 0 -3.005 -3.308 -0.523 25 M_OSF_00001 H7 H 0 -3.003 -3.233 1.720 26 M_OSF_00001 H7A H 0 -2.044 -4.471 1.776 27 M_OSF_00001 H8 H 0 -4.215 -5.112 2.277 28 M_OSF_00001 H8A H 0 -3.746 -5.810 0.954 29 M_OSF_00001 H8B H 0 -4.705 -4.572 0.888 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OSF_00001 S O1 SING 1 M_OSF_00001 S O2 DOUB 2 M_OSF_00001 S O3 SING 3 M_OSF_00001 S O4 DOUB 4 M_OSF_00001 O1 C1 SING 5 M_OSF_00001 C1 C2 SING 6 M_OSF_00001 C2 C3 SING 7 M_OSF_00001 C3 C4 SING 8 M_OSF_00001 C4 C5 SING 9 M_OSF_00001 C5 C6 SING 10 M_OSF_00001 C6 C7 SING 11 M_OSF_00001 C7 C8 SING 12 M_OSF_00001 C1 H1 SING 13 M_OSF_00001 C1 H1A SING 14 M_OSF_00001 C2 H2 SING 15 M_OSF_00001 C2 H2A SING 16 M_OSF_00001 C3 H3 SING 17 M_OSF_00001 C3 H3A SING 18 M_OSF_00001 C4 H4 SING 19 M_OSF_00001 C4 H4A SING 20 M_OSF_00001 C5 H5 SING 21 M_OSF_00001 C5 H5A SING 22 M_OSF_00001 C6 H6 SING 23 M_OSF_00001 C6 H6A SING 24 M_OSF_00001 C7 H7 SING 25 M_OSF_00001 C7 H7A SING 26 M_OSF_00001 C8 H8 SING 27 M_OSF_00001 C8 H8A SING 28 M_OSF_00001 C8 H8B SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OSF_00001 SMILES 'CCCCCCCCOS(=O)(=O)[O-]' M_OSF_00001 SMILES_CANONICAL 'CCCCCCCCOS(=O)(=O)[O-]' M_OSF_00001 InChI 'InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1' M_OSF_00001 InChIKey UZZYXUGECOQHPU-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_OSF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OTC_00001 # _pdbx_chem_comp_model.id M_OTC_00001 _pdbx_chem_comp_model.comp_id OTC # _pdbx_chem_comp_model_reference.model_id M_OTC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OXYTET # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OTC_00001 experiment_temperature 123.0 M_OTC_00001 publication_doi 10.1021/ja00435a039 M_OTC_00001 r_factor 6.0 M_OTC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OTC_00001 C1 C 0 5.132 2.213 11.020 1 M_OTC_00001 O1 O 0 4.695 1.460 10.148 2 M_OTC_00001 C2 C 0 4.413 2.659 12.183 3 M_OTC_00001 O21 O 0 2.357 3.010 13.307 4 M_OTC_00001 C21 C 0 2.946 2.552 12.274 5 M_OTC_00001 N21 N 0 2.243 1.996 11.301 6 M_OTC_00001 C3 C 0 5.091 3.284 13.224 7 M_OTC_00001 O3 O 0 4.458 3.778 14.252 8 M_OTC_00001 C4 C 0 6.608 3.367 13.325 9 M_OTC_00001 N4 N 0 7.102 2.779 14.580 10 M_OTC_00001 C41 C 0 6.488 1.496 14.920 11 M_OTC_00001 C42 C 0 7.072 3.692 15.730 12 M_OTC_00001 C4A C 0 7.346 2.728 12.127 13 M_OTC_00001 C5 C 0 8.733 3.374 11.936 14 M_OTC_00001 O5 O 0 9.625 2.468 11.270 15 M_OTC_00001 C5A C 0 8.710 4.760 11.214 16 M_OTC_00001 C6 C 0 9.365 5.851 12.069 17 M_OTC_00001 O6 O 0 8.686 5.832 13.344 18 M_OTC_00001 C61 C 0 10.844 5.516 12.271 19 M_OTC_00001 C6A C 0 9.184 7.262 11.486 20 M_OTC_00001 C7 C 0 10.038 8.275 11.884 21 M_OTC_00001 C8 C 0 9.774 9.604 11.533 22 M_OTC_00001 C9 C 0 8.669 9.936 10.774 23 M_OTC_00001 C10 C 0 7.815 8.924 10.328 24 M_OTC_00001 O10 O 0 6.770 9.303 9.554 25 M_OTC_00001 C6B C 0 8.051 7.575 10.689 26 M_OTC_00001 C11 C 0 7.105 6.543 10.300 27 M_OTC_00001 O11 O 0 6.053 6.856 9.660 28 M_OTC_00001 C5B C 0 7.350 5.164 10.679 29 M_OTC_00001 C12 C 0 6.378 4.247 10.404 30 M_OTC_00001 O12 O 0 5.240 4.503 9.750 31 M_OTC_00001 C4B C 0 6.530 2.796 10.832 32 M_OTC_00001 O13 O 0 7.205 2.083 9.800 33 M_OTC_00001 H211 H 0 2.660 1.747 10.577 34 M_OTC_00001 H212 H 0 1.342 2.119 11.378 35 M_OTC_00001 H3 H 0 3.434 3.481 14.055 36 M_OTC_00001 H4 H 0 6.817 4.333 13.410 37 M_OTC_00001 H4A H 0 7.467 1.742 12.322 38 M_OTC_00001 H411 H 0 6.945 1.068 15.639 39 M_OTC_00001 H412 H 0 5.517 1.560 15.204 40 M_OTC_00001 H413 H 0 6.497 0.892 14.184 41 M_OTC_00001 H421 H 0 7.550 4.569 15.501 42 M_OTC_00001 H422 H 0 7.600 3.268 16.505 43 M_OTC_00001 H423 H 0 6.139 3.832 16.059 44 M_OTC_00001 H5 H 0 9.078 3.399 12.789 45 M_OTC_00001 HA H 0 9.338 2.397 10.441 46 M_OTC_00001 H5A H 0 9.266 4.725 10.488 47 M_OTC_00001 H6 H 0 8.633 6.453 13.676 48 M_OTC_00001 H611 H 0 11.301 5.575 11.453 49 M_OTC_00001 H612 H 0 10.934 4.603 12.727 50 M_OTC_00001 H613 H 0 11.276 6.162 12.915 51 M_OTC_00001 H7 H 0 10.847 8.098 12.465 52 M_OTC_00001 H8 H 0 10.291 10.234 11.958 53 M_OTC_00001 H9 H 0 8.489 10.861 10.540 54 M_OTC_00001 H10 H 0 6.302 8.483 9.405 55 M_OTC_00001 H12 H 0 5.281 5.429 9.608 56 M_OTC_00001 H13 H 0 6.675 1.599 9.359 57 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OTC_00001 C1 O1 DOUB 1 M_OTC_00001 C1 C2 SING 2 M_OTC_00001 C1 C4B SING 3 M_OTC_00001 C2 C21 SING 4 M_OTC_00001 C2 C3 DOUB 5 M_OTC_00001 O21 C21 DOUB 6 M_OTC_00001 C21 N21 SING 7 M_OTC_00001 C3 O3 SING 8 M_OTC_00001 C3 C4 SING 9 M_OTC_00001 C4 N4 SING 10 M_OTC_00001 C4 C4A SING 11 M_OTC_00001 N4 C41 SING 12 M_OTC_00001 N4 C42 SING 13 M_OTC_00001 C4A C5 SING 14 M_OTC_00001 C4A C4B SING 15 M_OTC_00001 C5 O5 SING 16 M_OTC_00001 C5 C5A SING 17 M_OTC_00001 C5A C6 SING 18 M_OTC_00001 C5A C5B SING 19 M_OTC_00001 C6 O6 SING 20 M_OTC_00001 C6 C61 SING 21 M_OTC_00001 C6 C6A SING 22 M_OTC_00001 C6A C7 SING 23 M_OTC_00001 C6A C6B DOUB 24 M_OTC_00001 C7 C8 DOUB 25 M_OTC_00001 C8 C9 SING 26 M_OTC_00001 C9 C10 DOUB 27 M_OTC_00001 C10 O10 SING 28 M_OTC_00001 C10 C6B SING 29 M_OTC_00001 C6B C11 SING 30 M_OTC_00001 C11 O11 DOUB 31 M_OTC_00001 C11 C5B SING 32 M_OTC_00001 C5B C12 DOUB 33 M_OTC_00001 C12 O12 SING 34 M_OTC_00001 C12 C4B SING 35 M_OTC_00001 C4B O13 SING 36 M_OTC_00001 N21 H211 SING 37 M_OTC_00001 N21 H212 SING 38 M_OTC_00001 O3 H3 SING 39 M_OTC_00001 C4 H4 SING 40 M_OTC_00001 C4A H4A SING 41 M_OTC_00001 C41 H411 SING 42 M_OTC_00001 C41 H412 SING 43 M_OTC_00001 C41 H413 SING 44 M_OTC_00001 C42 H421 SING 45 M_OTC_00001 C42 H422 SING 46 M_OTC_00001 C42 H423 SING 47 M_OTC_00001 C5 H5 SING 48 M_OTC_00001 O5 HA SING 49 M_OTC_00001 C5A H5A SING 50 M_OTC_00001 O6 H6 SING 51 M_OTC_00001 C61 H611 SING 52 M_OTC_00001 C61 H612 SING 53 M_OTC_00001 C61 H613 SING 54 M_OTC_00001 C7 H7 SING 55 M_OTC_00001 C8 H8 SING 56 M_OTC_00001 C9 H9 SING 57 M_OTC_00001 O10 H10 SING 58 M_OTC_00001 O12 H12 SING 59 M_OTC_00001 O13 H13 SING 60 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OTC_00001 SMILES 'CC1(c2cccc(c2C(=O)C3=C(C4(C(C(C31)O)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O' M_OTC_00001 SMILES_CANONICAL ;C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@@H]31)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O ; M_OTC_00001 InChI ;InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 ; M_OTC_00001 InChIKey IWVCMVBTMGNXQD-PXOLEDIWSA-N # _pdbx_chem_comp_model_audit.model_id M_OTC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OXD_00001 # _pdbx_chem_comp_model.id M_OXD_00001 _pdbx_chem_comp_model.comp_id OXD # _pdbx_chem_comp_model_reference.model_id M_OXD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OXACDH11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OXD_00001 experiment_temperature 295.0 M_OXD_00001 publication_doi 10.1107/S0567740869005899 M_OXD_00001 r_factor 2.0 M_OXD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OXD_00001 C1 C 0 -0.451 0.198 0.591 1 M_OXD_00001 C2 C 0 0.451 -0.198 -0.591 2 M_OXD_00001 O3 O 0 -1.469 0.831 0.418 3 M_OXD_00001 O4 O 0 1.469 -0.831 -0.418 4 M_OXD_00001 O5 O 0 0.017 -0.216 1.714 5 M_OXD_00001 O6 O 0 -0.017 0.216 -1.714 6 M_OXD_00001 H5 H 0 -0.489 -0.017 2.415 7 M_OXD_00001 H6 H 0 0.489 0.017 -2.415 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OXD_00001 C1 C2 SING 1 M_OXD_00001 C1 O3 DOUB 2 M_OXD_00001 C1 O5 SING 3 M_OXD_00001 C2 O4 DOUB 4 M_OXD_00001 C2 O6 SING 5 M_OXD_00001 O5 H5 SING 6 M_OXD_00001 O6 H6 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OXD_00001 SMILES 'C(=O)(C(=O)O)O' M_OXD_00001 SMILES_CANONICAL 'C(=O)(C(=O)O)O' M_OXD_00001 InChI 'InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)' M_OXD_00001 InChIKey MUBZPKHOEPUJKR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OXD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OXE_00001 # _pdbx_chem_comp_model.id M_OXE_00001 _pdbx_chem_comp_model.comp_id OXE # _pdbx_chem_comp_model_reference.model_id M_OXE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WUSCES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OXE_00001 experiment_temperature 213.0 M_OXE_00001 publication_doi 10.1021/ja027336o M_OXE_00001 r_factor 2.79 M_OXE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OXE_00001 C1 C 0 4.747 5.582 4.150 1 M_OXE_00001 C2 C 0 5.329 5.707 5.429 2 M_OXE_00001 C3 C 0 6.084 6.847 5.733 3 M_OXE_00001 C4 C 0 6.278 7.818 4.786 4 M_OXE_00001 C5 C 0 5.768 7.694 3.561 5 M_OXE_00001 C6 C 0 4.988 6.588 3.244 6 M_OXE_00001 "C1'" C 0 3.853 4.405 3.773 7 M_OXE_00001 "C2'" C 0 5.125 4.591 6.452 8 M_OXE_00001 H3 H 0 6.460 6.946 6.588 9 M_OXE_00001 H4 H 0 6.778 8.582 5.004 10 M_OXE_00001 H5 H 0 5.935 8.355 2.913 11 M_OXE_00001 H6 H 0 4.613 6.524 2.385 12 M_OXE_00001 "H1'1" H 0 4.366 3.583 3.813 13 M_OXE_00001 "H1'2" H 0 3.110 4.350 4.396 14 M_OXE_00001 "H1'3" H 0 3.513 4.532 2.874 15 M_OXE_00001 "H2'1" H 0 5.542 4.842 7.292 16 M_OXE_00001 "H2'2" H 0 5.527 3.772 6.123 17 M_OXE_00001 "H2'3" H 0 4.175 4.450 6.593 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OXE_00001 C1 C2 DOUB 1 M_OXE_00001 C1 C6 SING 2 M_OXE_00001 C1 "C1'" SING 3 M_OXE_00001 C2 C3 SING 4 M_OXE_00001 C2 "C2'" SING 5 M_OXE_00001 C3 C4 DOUB 6 M_OXE_00001 C3 H3 SING 7 M_OXE_00001 C4 C5 SING 8 M_OXE_00001 C4 H4 SING 9 M_OXE_00001 C5 C6 DOUB 10 M_OXE_00001 C5 H5 SING 11 M_OXE_00001 C6 H6 SING 12 M_OXE_00001 "C1'" "H1'1" SING 13 M_OXE_00001 "C1'" "H1'2" SING 14 M_OXE_00001 "C1'" "H1'3" SING 15 M_OXE_00001 "C2'" "H2'1" SING 16 M_OXE_00001 "C2'" "H2'2" SING 17 M_OXE_00001 "C2'" "H2'3" SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OXE_00001 SMILES Cc1ccccc1C M_OXE_00001 SMILES_CANONICAL Cc1ccccc1C M_OXE_00001 InChI 'InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3' M_OXE_00001 InChIKey CTQNGGLPUBDAKN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OXE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OXI_00001 # _pdbx_chem_comp_model.id M_OXI_00001 _pdbx_chem_comp_model.comp_id OXI # _pdbx_chem_comp_model_reference.model_id M_OXI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DAHWEO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OXI_00001 experiment_temperature 295.0 M_OXI_00001 publication_doi 10.1107/S0108270185006552 M_OXI_00001 r_factor 3.8 M_OXI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OXI_00001 C1 C 0 0.650 5.276 3.747 1 M_OXI_00001 O1 O 0 0.243 4.428 4.511 2 M_OXI_00001 C3 C 0 1.030 4.990 2.342 3 M_OXI_00001 C2 C 0 0.884 3.709 1.887 4 M_OXI_00001 N1 N 0 1.155 3.331 0.628 5 M_OXI_00001 C4 C 0 1.490 6.019 1.464 6 M_OXI_00001 O4 O 0 1.610 7.219 1.826 7 M_OXI_00001 C10 C 0 1.803 5.602 0.107 8 M_OXI_00001 C9 C 0 1.628 4.268 -0.299 9 M_OXI_00001 C8 C 0 1.919 3.864 -1.626 10 M_OXI_00001 C5 C 0 2.274 6.575 -0.809 11 M_OXI_00001 C7 C 0 2.382 4.834 -2.455 12 M_OXI_00001 C6 C 0 2.556 6.156 -2.068 13 M_OXI_00001 O6 O 0 3.038 6.891 -3.119 14 M_OXI_00001 O7 O 0 2.737 4.690 -3.765 15 M_OXI_00001 C11 C 0 3.036 6.010 -4.243 16 M_OXI_00001 C12 C 0 0.954 1.913 0.253 17 M_OXI_00001 C13 C 0 2.255 1.154 0.191 18 M_OXI_00001 O2 O 0 0.774 6.531 4.130 19 M_OXI_00001 H2 H 0 0.572 3.014 2.443 20 M_OXI_00001 H8 H 0 1.787 2.972 -1.913 21 M_OXI_00001 H5 H 0 2.368 7.445 -0.544 22 M_OXI_00001 H111 H 0 2.330 6.313 -4.857 23 M_OXI_00001 H112 H 0 3.930 5.975 -4.651 24 M_OXI_00001 H121 H 0 0.476 1.893 -0.603 25 M_OXI_00001 H122 H 0 0.341 1.544 0.913 26 M_OXI_00001 H131 H 0 2.701 1.216 1.060 27 M_OXI_00001 H132 H 0 2.845 1.533 -0.500 28 M_OXI_00001 H133 H 0 2.073 0.222 0.029 29 M_OXI_00001 HO2 H 0 1.154 7.032 3.400 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OXI_00001 C1 O1 DOUB 1 M_OXI_00001 C1 C3 SING 2 M_OXI_00001 C1 O2 SING 3 M_OXI_00001 C3 C2 DOUB 4 M_OXI_00001 C3 C4 SING 5 M_OXI_00001 C2 N1 SING 6 M_OXI_00001 C2 H2 SING 7 M_OXI_00001 N1 C9 SING 8 M_OXI_00001 N1 C12 SING 9 M_OXI_00001 C4 O4 DOUB 10 M_OXI_00001 C4 C10 SING 11 M_OXI_00001 C10 C9 DOUB 12 M_OXI_00001 C10 C5 SING 13 M_OXI_00001 C9 C8 SING 14 M_OXI_00001 C8 C7 DOUB 15 M_OXI_00001 C8 H8 SING 16 M_OXI_00001 C5 C6 DOUB 17 M_OXI_00001 C5 H5 SING 18 M_OXI_00001 C7 C6 SING 19 M_OXI_00001 C7 O7 SING 20 M_OXI_00001 C6 O6 SING 21 M_OXI_00001 O6 C11 SING 22 M_OXI_00001 O7 C11 SING 23 M_OXI_00001 C11 H111 SING 24 M_OXI_00001 C11 H112 SING 25 M_OXI_00001 C12 C13 SING 26 M_OXI_00001 C12 H121 SING 27 M_OXI_00001 C12 H122 SING 28 M_OXI_00001 C13 H131 SING 29 M_OXI_00001 C13 H132 SING 30 M_OXI_00001 C13 H133 SING 31 M_OXI_00001 O2 HO2 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OXI_00001 SMILES 'CCn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O' M_OXI_00001 SMILES_CANONICAL 'CCn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O' M_OXI_00001 InChI ;InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) ; M_OXI_00001 InChIKey KYGZCKSPAKDVKC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OXI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OXL_00001 # _pdbx_chem_comp_model.id M_OXL_00001 _pdbx_chem_comp_model.comp_id OXL # _pdbx_chem_comp_model_reference.model_id M_OXL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BAHOXH01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OXL_00001 experiment_temperature 295.0 M_OXL_00001 publication_doi 10.1107/S0108270189002829 M_OXL_00001 r_factor 2.1 M_OXL_00001 all_atoms_have_sites Y M_OXL_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OXL_00001 C1 C 0 3.185 4.552 0.425 1 M_OXL_00001 C2 C 0 4.038 3.575 -0.425 2 M_OXL_00001 O1 O 0 3.636 4.964 1.494 3 M_OXL_00001 O2 O 0 3.587 3.162 -1.494 4 M_OXL_00001 O3 O -1 2.054 4.838 -0.073 5 M_OXL_00001 O4 O -1 5.169 3.288 0.073 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OXL_00001 C1 C2 SING 1 M_OXL_00001 C1 O1 DOUB 2 M_OXL_00001 C1 O3 SING 3 M_OXL_00001 C2 O2 DOUB 4 M_OXL_00001 C2 O4 SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OXL_00001 SMILES 'C(=O)(C(=O)[O-])[O-]' M_OXL_00001 SMILES_CANONICAL 'C(=O)(C(=O)[O-])[O-]' M_OXL_00001 InChI 'InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2' M_OXL_00001 InChIKey MUBZPKHOEPUJKR-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_OXL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OXM_00001 # _pdbx_chem_comp_model.id M_OXM_00001 _pdbx_chem_comp_model.comp_id OXM # _pdbx_chem_comp_model_reference.model_id M_OXM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUQVOI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OXM_00001 experiment_temperature 100.0 M_OXM_00001 publication_doi 10.1107/S0108270110004233 M_OXM_00001 r_factor 3.99 M_OXM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OXM_00001 C1 C 0 -4.626 4.483 8.774 1 M_OXM_00001 N1 N 0 -5.392 3.750 7.966 2 M_OXM_00001 O1 O 0 -4.801 4.634 9.983 3 M_OXM_00001 C2 C 0 -3.432 5.149 8.064 4 M_OXM_00001 O2 O 0 -3.215 4.993 6.876 5 M_OXM_00001 O3 O 0 -2.737 5.867 8.897 6 M_OXM_00001 HN1 H 0 -6.082 3.355 8.294 7 M_OXM_00001 HN2 H 0 -5.266 3.693 7.086 8 M_OXM_00001 HO3 H 0 -1.996 6.351 8.531 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_OXM_00001 C1 N1 SING 1 M_OXM_00001 C1 O1 DOUB 2 M_OXM_00001 C1 C2 SING 3 M_OXM_00001 N1 HN1 SING 4 M_OXM_00001 N1 HN2 SING 5 M_OXM_00001 C2 O2 DOUB 6 M_OXM_00001 C2 O3 SING 7 M_OXM_00001 O3 HO3 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OXM_00001 SMILES 'C(=O)(C(=O)O)N' M_OXM_00001 SMILES_CANONICAL 'C(=O)(C(=O)O)N' M_OXM_00001 InChI 'InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)' M_OXM_00001 InChIKey SOWBFZRMHSNYGE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OXM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_OXY_00001 # _pdbx_chem_comp_model.id M_OXY_00001 _pdbx_chem_comp_model.comp_id OXY # _pdbx_chem_comp_model_reference.model_id M_OXY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LOZNET # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_OXY_00001 experiment_temperature 90.0 M_OXY_00001 publication_doi '10.1002/1521-3773(20020816)41:16<3020::AID-ANIE3020>3.0.CO;2-4' M_OXY_00001 r_factor 4.38 M_OXY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_OXY_00001 O1 O 0 -4.317 1.303 15.898 1 M_OXY_00001 O2 O 0 -3.810 1.303 15.193 2 # _pdbx_chem_comp_model_bond.model_id M_OXY_00001 _pdbx_chem_comp_model_bond.atom_id_1 O1 _pdbx_chem_comp_model_bond.atom_id_2 O2 _pdbx_chem_comp_model_bond.value_order DOUB _pdbx_chem_comp_model_bond.ordinal_id 1 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_OXY_00001 SMILES O=O M_OXY_00001 SMILES_CANONICAL O=O M_OXY_00001 InChI InChI=1S/O2/c1-2 M_OXY_00001 InChIKey MYMOFIZGZYHOMD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_OXY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_P0H_00001 # _pdbx_chem_comp_model.id M_P0H_00001 _pdbx_chem_comp_model.comp_id P0H # _pdbx_chem_comp_model_reference.model_id M_P0H_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BXGLPR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_P0H_00001 experiment_temperature 295.0 M_P0H_00001 publication_doi 10.1107/S0567740877002714 M_P0H_00001 r_factor 5.1 M_P0H_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_P0H_00001 C1 C 0 -6.255 -5.633 14.458 1 M_P0H_00001 O1 O 0 -6.919 -5.147 13.572 2 M_P0H_00001 O2 O 0 -4.981 -5.299 14.667 3 M_P0H_00001 C2 C 0 -4.463 -4.342 13.697 4 M_P0H_00001 C3 C 0 -3.057 -4.024 14.081 5 M_P0H_00001 C4 C 0 -2.009 -4.489 13.342 6 M_P0H_00001 C5 C 0 -0.723 -4.151 13.642 7 M_P0H_00001 C6 C 0 -0.478 -3.339 14.653 8 M_P0H_00001 C7 C 0 -1.440 -2.808 15.403 9 M_P0H_00001 C8 C 0 -2.816 -3.160 15.128 10 M_P0H_00001 N1 N 0 -6.681 -6.523 15.334 11 M_P0H_00001 CA1 C 0 -8.061 -6.945 15.348 12 M_P0H_00001 C9 C 0 -8.800 -6.377 16.548 13 M_P0H_00001 O3 O 0 -8.248 -5.728 17.417 14 M_P0H_00001 N N 0 -10.103 -6.654 16.597 15 M_P0H_00001 CA C 0 -10.920 -6.173 17.703 16 M_P0H_00001 C C 0 -10.534 -6.912 18.980 17 M_P0H_00001 O O 0 -10.147 -8.035 19.021 18 M_P0H_00001 CB C 0 -12.346 -6.531 17.267 19 M_P0H_00001 CG C 0 -12.171 -7.746 16.394 20 M_P0H_00001 CD C 0 -10.851 -7.522 15.669 21 M_P0H_00001 OXT O 0 -10.734 -6.174 20.044 22 M_P0H_00001 H2 H 0 -5.058 -3.498 13.572 23 M_P0H_00001 H2A H 0 -4.661 -4.850 12.769 24 M_P0H_00001 H4 H 0 -2.250 -5.342 12.630 25 M_P0H_00001 H5 H 0 0.151 -4.434 13.188 26 M_P0H_00001 H6 H 0 0.397 -2.997 14.688 27 M_P0H_00001 H7 H 0 -1.371 -1.957 16.084 28 M_P0H_00001 H8 H 0 -3.621 -2.628 15.665 29 M_P0H_00001 HN1 H 0 -6.344 -6.883 15.909 30 M_P0H_00001 HA1 H 0 -8.491 -6.713 14.584 31 M_P0H_00001 HA1A H 0 -8.150 -7.942 15.386 32 M_P0H_00001 HA H 0 -10.779 -5.257 17.793 33 M_P0H_00001 HB H 0 -12.915 -6.704 18.038 34 M_P0H_00001 HBA H 0 -12.736 -5.701 16.782 35 M_P0H_00001 HG H 0 -13.001 -7.800 15.770 36 M_P0H_00001 HGA H 0 -11.989 -8.613 17.026 37 M_P0H_00001 HD H 0 -10.920 -7.120 14.723 38 M_P0H_00001 HDA H 0 -10.315 -8.462 15.665 39 M_P0H_00001 HOXT H 0 -10.486 -6.656 20.445 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_P0H_00001 CA C SING 1 M_P0H_00001 O C DOUB 2 M_P0H_00001 C OXT SING 3 M_P0H_00001 CA N SING 4 M_P0H_00001 CD N SING 5 M_P0H_00001 N C9 SING 6 M_P0H_00001 O1 C1 DOUB 7 M_P0H_00001 C1 N1 SING 8 M_P0H_00001 C1 O2 SING 9 M_P0H_00001 CA1 N1 SING 10 M_P0H_00001 N1 HN1 SING 11 M_P0H_00001 C2 O2 SING 12 M_P0H_00001 C2 C3 SING 13 M_P0H_00001 C2 H2 SING 14 M_P0H_00001 C2 H2A SING 15 M_P0H_00001 C4 C3 DOUB 16 M_P0H_00001 C3 C8 SING 17 M_P0H_00001 C9 O3 DOUB 18 M_P0H_00001 C4 C5 SING 19 M_P0H_00001 C4 H4 SING 20 M_P0H_00001 C5 C6 DOUB 21 M_P0H_00001 C5 H5 SING 22 M_P0H_00001 C6 C7 SING 23 M_P0H_00001 C6 H6 SING 24 M_P0H_00001 C8 C7 DOUB 25 M_P0H_00001 C7 H7 SING 26 M_P0H_00001 C8 H8 SING 27 M_P0H_00001 C9 CA1 SING 28 M_P0H_00001 CB CA SING 29 M_P0H_00001 CA HA SING 30 M_P0H_00001 CB CG SING 31 M_P0H_00001 CB HB SING 32 M_P0H_00001 CB HBA SING 33 M_P0H_00001 CG CD SING 34 M_P0H_00001 CD HD SING 35 M_P0H_00001 CD HDA SING 36 M_P0H_00001 CG HG SING 37 M_P0H_00001 CG HGA SING 38 M_P0H_00001 CA1 HA1 SING 39 M_P0H_00001 CA1 HA1A SING 40 M_P0H_00001 OXT HOXT SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_P0H_00001 SMILES 'c1ccc(cc1)COC(=O)NCC(=O)N2CCCC2C(=O)O' M_P0H_00001 SMILES_CANONICAL 'c1ccc(cc1)COC(=O)NCC(=O)N2CCC[C@H]2C(=O)O' M_P0H_00001 InChI ;InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1 ; M_P0H_00001 InChIKey ZTUKZKYDJMGJDC-LBPRGKRZSA-N # _pdbx_chem_comp_model_audit.model_id M_P0H_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_P1R_00001 # _pdbx_chem_comp_model.id M_P1R_00001 _pdbx_chem_comp_model.comp_id P1R # _pdbx_chem_comp_model_reference.model_id M_P1R_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUQRUK01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_P1R_00001 experiment_temperature 120.0 M_P1R_00001 publication_doi 10.1107/S010827011000363X M_P1R_00001 r_factor 2.9 M_P1R_00001 all_atoms_have_sites Y M_P1R_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_P1R_00001 C5 C 0 6.188 4.090 8.554 1 M_P1R_00001 C6 C 0 4.956 3.967 9.163 2 M_P1R_00001 N1 N 0 4.865 3.454 10.402 3 M_P1R_00001 C4 C 0 7.296 3.655 9.260 4 M_P1R_00001 N3 N 0 7.205 3.117 10.490 5 M_P1R_00001 C2 C 0 5.986 3.044 11.011 6 M_P1R_00001 H5 H 0 6.271 4.459 7.683 7 M_P1R_00001 H6 H 0 4.172 4.245 8.706 8 M_P1R_00001 H4 H 0 8.156 3.738 8.859 9 M_P1R_00001 H2 H 0 5.901 2.673 11.883 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_P1R_00001 C5 C6 SING 1 M_P1R_00001 C5 C4 DOUB 2 M_P1R_00001 C5 H5 SING 3 M_P1R_00001 C6 N1 DOUB 4 M_P1R_00001 C6 H6 SING 5 M_P1R_00001 N1 C2 SING 6 M_P1R_00001 C4 N3 SING 7 M_P1R_00001 C4 H4 SING 8 M_P1R_00001 N3 C2 DOUB 9 M_P1R_00001 C2 H2 SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_P1R_00001 SMILES c1cncnc1 M_P1R_00001 SMILES_CANONICAL c1cncnc1 M_P1R_00001 InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H M_P1R_00001 InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_P1R_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_P1Z_00001 # _pdbx_chem_comp_model.id M_P1Z_00001 _pdbx_chem_comp_model.comp_id P1Z # _pdbx_chem_comp_model_reference.model_id M_P1Z_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BPYZDO21 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_P1Z_00001 experiment_temperature 150.0 M_P1Z_00001 publication_doi None M_P1Z_00001 r_factor 25.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_P1Z_00001 C16 C 0 -3.792 1.961 2.726 1 M_P1Z_00001 C17 C 0 -2.530 2.501 2.868 2 M_P1Z_00001 C12 C 0 -1.436 1.797 2.381 3 M_P1Z_00001 C13 C 0 -1.611 0.592 1.742 4 M_P1Z_00001 C14 C 0 -2.893 0.059 1.594 5 M_P1Z_00001 C15 C 0 -3.980 0.759 2.079 6 M_P1Z_00001 C8 C 0 0.119 1.809 6.716 7 M_P1Z_00001 C9 C 0 -0.450 2.808 7.504 8 M_P1Z_00001 C10 C 0 -0.871 3.984 6.926 9 M_P1Z_00001 C11 C 0 -0.742 4.172 5.571 10 M_P1Z_00001 C6 C 0 -0.152 3.194 4.805 11 M_P1Z_00001 C7 C 0 0.252 2.007 5.354 12 M_P1Z_00001 C21 C 0 4.337 1.326 4.268 13 M_P1Z_00001 C20 C 0 3.523 2.640 3.951 14 M_P1Z_00001 C19 C 0 3.895 3.154 2.577 15 M_P1Z_00001 C18 C 0 3.078 3.706 1.449 16 M_P1Z_00001 N2 N 0 -0.119 2.346 2.501 17 M_P1Z_00001 C3 C 0 0.795 2.453 1.454 18 M_P1Z_00001 C4 C 0 1.538 3.752 1.610 19 M_P1Z_00001 C5 C 0 1.081 4.251 2.964 20 M_P1Z_00001 N1 N 0 0.024 3.463 3.386 21 M_P1Z_00001 O3 O 0 0.884 1.661 0.532 22 M_P1Z_00001 O5 O 0 1.526 5.173 3.601 23 M_P1Z_00001 H16 H 0 -4.587 2.519 3.111 24 M_P1Z_00001 H17 H 0 -2.504 3.286 3.329 25 M_P1Z_00001 H13 H 0 -1.014 0.188 1.441 26 M_P1Z_00001 H14 H 0 -3.053 -0.891 1.148 27 M_P1Z_00001 H15 H 0 -4.827 0.407 2.124 28 M_P1Z_00001 H8 H 0 0.275 1.044 7.235 29 M_P1Z_00001 H9 H 0 -0.494 2.691 8.510 30 M_P1Z_00001 H10 H 0 -1.359 4.758 7.545 31 M_P1Z_00001 H11 H 0 -1.022 4.911 5.228 32 M_P1Z_00001 H7 H 0 0.590 1.472 4.950 33 M_P1Z_00001 H211 H 0 5.192 1.305 3.952 34 M_P1Z_00001 H212 H 0 4.120 0.520 4.310 35 M_P1Z_00001 H213 H 0 4.208 1.806 5.314 36 M_P1Z_00001 H201 H 0 3.490 1.843 2.964 37 M_P1Z_00001 H202 H 0 3.961 3.534 3.975 38 M_P1Z_00001 H191 H 0 3.602 2.286 2.288 39 M_P1Z_00001 H192 H 0 5.128 3.198 2.110 40 M_P1Z_00001 H181 H 0 3.421 4.687 1.319 41 M_P1Z_00001 H182 H 0 3.308 3.297 0.409 42 M_P1Z_00001 H4 H 0 1.153 4.450 0.852 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_P1Z_00001 C16 C17 DOUB 1 M_P1Z_00001 C16 C15 SING 2 M_P1Z_00001 C16 H16 SING 3 M_P1Z_00001 C17 C12 SING 4 M_P1Z_00001 C17 H17 SING 5 M_P1Z_00001 C12 C13 DOUB 6 M_P1Z_00001 C12 N2 SING 7 M_P1Z_00001 C13 C14 SING 8 M_P1Z_00001 C13 H13 SING 9 M_P1Z_00001 C14 C15 DOUB 10 M_P1Z_00001 C14 H14 SING 11 M_P1Z_00001 C15 H15 SING 12 M_P1Z_00001 C8 C9 DOUB 13 M_P1Z_00001 C8 C7 SING 14 M_P1Z_00001 C8 H8 SING 15 M_P1Z_00001 C9 C10 SING 16 M_P1Z_00001 C9 H9 SING 17 M_P1Z_00001 C10 C11 DOUB 18 M_P1Z_00001 C10 H10 SING 19 M_P1Z_00001 C11 C6 SING 20 M_P1Z_00001 C11 H11 SING 21 M_P1Z_00001 C6 C7 DOUB 22 M_P1Z_00001 C6 N1 SING 23 M_P1Z_00001 C7 H7 SING 24 M_P1Z_00001 C21 C20 SING 25 M_P1Z_00001 C21 H211 SING 26 M_P1Z_00001 C21 H212 SING 27 M_P1Z_00001 C21 H213 SING 28 M_P1Z_00001 C20 C19 SING 29 M_P1Z_00001 C20 H201 SING 30 M_P1Z_00001 C20 H202 SING 31 M_P1Z_00001 C19 C18 SING 32 M_P1Z_00001 C19 H191 SING 33 M_P1Z_00001 C19 H192 SING 34 M_P1Z_00001 C18 C4 SING 35 M_P1Z_00001 C18 H181 SING 36 M_P1Z_00001 C18 H182 SING 37 M_P1Z_00001 N2 C3 SING 38 M_P1Z_00001 N2 N1 SING 39 M_P1Z_00001 C3 C4 SING 40 M_P1Z_00001 C3 O3 DOUB 41 M_P1Z_00001 C4 C5 SING 42 M_P1Z_00001 C4 H4 SING 43 M_P1Z_00001 C5 N1 SING 44 M_P1Z_00001 C5 O5 DOUB 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_P1Z_00001 SMILES 'CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3' M_P1Z_00001 SMILES_CANONICAL 'CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3' M_P1Z_00001 InChI ;InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 ; M_P1Z_00001 InChIKey VYMDGNCVAMGZFE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_P1Z_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_P26_00001 # _pdbx_chem_comp_model.id M_P26_00001 _pdbx_chem_comp_model.comp_id P26 # _pdbx_chem_comp_model_reference.model_id M_P26_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XUMZIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_P26_00001 experiment_temperature 173.0 M_P26_00001 publication_doi None M_P26_00001 r_factor 4.96 M_P26_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_P26_00001 O2 O 0 6.872 1.077 4.070 1 M_P26_00001 C22 C 0 6.480 0.700 2.942 2 M_P26_00001 O1 O 0 7.102 -0.204 2.243 3 M_P26_00001 C19 C 0 5.266 1.271 2.322 4 M_P26_00001 C18 C 0 4.547 2.249 3.002 5 M_P26_00001 C17 C 0 3.485 2.902 2.372 6 M_P26_00001 C20 C 0 4.889 0.907 1.034 7 M_P26_00001 C21 C 0 3.837 1.571 0.400 8 M_P26_00001 C16 C 0 3.164 2.599 1.058 9 M_P26_00001 C13 C 0 2.175 3.441 0.288 10 M_P26_00001 O4 O 0 1.245 4.048 1.170 11 M_P26_00001 C15 C 0 0.041 4.247 0.388 12 M_P26_00001 C14 C 0 0.230 3.388 -0.858 13 M_P26_00001 O3 O 0 1.406 2.611 -0.567 14 M_P26_00001 C10 C 0 2.921 4.505 -0.531 15 M_P26_00001 C9 C 0 3.169 5.771 0.008 16 M_P26_00001 C8 C 0 3.922 6.689 -0.719 17 M_P26_00001 C01 C 0 4.308 8.101 -0.306 18 M_P26_00001 C2 C 0 3.082 8.987 -0.163 19 M_P26_00001 C1 C 0 5.092 8.095 0.992 20 M_P26_00001 C11 C 0 3.403 4.196 -1.799 21 M_P26_00001 C12 C 0 4.131 5.121 -2.530 22 M_P26_00001 C7 C 0 4.409 6.367 -1.982 23 M_P26_00001 C02 C 0 5.229 7.502 -2.589 24 M_P26_00001 C6 C 0 6.650 7.057 -2.885 25 M_P26_00001 C5 C 0 4.572 8.015 -3.867 26 M_P26_00001 C3 C 0 5.213 8.552 -1.468 27 M_P26_00001 HO1 H 0 7.785 -0.461 2.660 28 M_P26_00001 H18 H 0 4.778 2.470 3.897 29 M_P26_00001 H17 H 0 2.982 3.555 2.845 30 M_P26_00001 H20 H 0 5.348 0.208 0.585 31 M_P26_00001 H21 H 0 3.581 1.325 -0.480 32 M_P26_00001 H15 H 0 -0.064 5.201 0.143 33 M_P26_00001 H15A H 0 -0.758 3.958 0.895 34 M_P26_00001 H14 H 0 0.366 3.954 -1.660 35 M_P26_00001 H14A H 0 -0.554 2.800 -1.007 36 M_P26_00001 H9 H 0 2.827 6.001 0.864 37 M_P26_00001 H2 H 0 2.598 9.017 -1.015 38 M_P26_00001 H2A H 0 3.360 9.893 0.086 39 M_P26_00001 H2B H 0 2.495 8.626 0.533 40 M_P26_00001 H1 H 0 5.879 7.517 0.896 41 M_P26_00001 H1A H 0 5.380 9.009 1.204 42 M_P26_00001 H1B H 0 4.524 7.753 1.715 43 M_P26_00001 H11 H 0 3.231 3.339 -2.169 44 M_P26_00001 H12 H 0 4.439 4.904 -3.402 45 M_P26_00001 H6 H 0 7.072 6.742 -2.059 46 M_P26_00001 H6A H 0 7.161 7.810 -3.245 47 M_P26_00001 H6B H 0 6.635 6.331 -3.542 48 M_P26_00001 H5 H 0 3.655 8.300 -3.670 49 M_P26_00001 H5A H 0 5.084 8.772 -4.215 50 M_P26_00001 H5B H 0 4.554 7.297 -4.535 51 M_P26_00001 H3 H 0 4.883 9.412 -1.827 52 M_P26_00001 H3A H 0 6.134 8.691 -1.133 53 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_P26_00001 O2 C22 DOUB 1 M_P26_00001 C22 O1 SING 2 M_P26_00001 C22 C19 SING 3 M_P26_00001 C19 C18 DOUB 4 M_P26_00001 C19 C20 SING 5 M_P26_00001 C18 C17 SING 6 M_P26_00001 C17 C16 DOUB 7 M_P26_00001 C20 C21 DOUB 8 M_P26_00001 C21 C16 SING 9 M_P26_00001 C16 C13 SING 10 M_P26_00001 C13 O4 SING 11 M_P26_00001 C13 O3 SING 12 M_P26_00001 C13 C10 SING 13 M_P26_00001 O4 C15 SING 14 M_P26_00001 C15 C14 SING 15 M_P26_00001 C14 O3 SING 16 M_P26_00001 C10 C9 DOUB 17 M_P26_00001 C10 C11 SING 18 M_P26_00001 C9 C8 SING 19 M_P26_00001 C8 C01 SING 20 M_P26_00001 C8 C7 DOUB 21 M_P26_00001 C01 C2 SING 22 M_P26_00001 C01 C1 SING 23 M_P26_00001 C01 C3 SING 24 M_P26_00001 C11 C12 DOUB 25 M_P26_00001 C12 C7 SING 26 M_P26_00001 C7 C02 SING 27 M_P26_00001 C02 C6 SING 28 M_P26_00001 C02 C5 SING 29 M_P26_00001 C02 C3 SING 30 M_P26_00001 O1 HO1 SING 31 M_P26_00001 C18 H18 SING 32 M_P26_00001 C17 H17 SING 33 M_P26_00001 C20 H20 SING 34 M_P26_00001 C21 H21 SING 35 M_P26_00001 C15 H15 SING 36 M_P26_00001 C15 H15A SING 37 M_P26_00001 C14 H14 SING 38 M_P26_00001 C14 H14A SING 39 M_P26_00001 C9 H9 SING 40 M_P26_00001 C2 H2 SING 41 M_P26_00001 C2 H2A SING 42 M_P26_00001 C2 H2B SING 43 M_P26_00001 C1 H1 SING 44 M_P26_00001 C1 H1A SING 45 M_P26_00001 C1 H1B SING 46 M_P26_00001 C11 H11 SING 47 M_P26_00001 C12 H12 SING 48 M_P26_00001 C6 H6 SING 49 M_P26_00001 C6 H6A SING 50 M_P26_00001 C6 H6B SING 51 M_P26_00001 C5 H5 SING 52 M_P26_00001 C5 H5A SING 53 M_P26_00001 C5 H5B SING 54 M_P26_00001 C3 H3 SING 55 M_P26_00001 C3 H3A SING 56 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_P26_00001 SMILES 'CC1(CC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C' M_P26_00001 SMILES_CANONICAL 'CC1(CC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C' M_P26_00001 InChI ;InChI=1S/C23H26O4/c1-21(2)14-22(3,4)19-13-17(9-10-18(19)21)23(26-11-12-27-23)16-7-5-15(6-8-16)20(24)25/h5-10,13H,11-12,14H2,1-4H3,(H,24,25) ; M_P26_00001 InChIKey ISZBCQLHSNHWLM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_P26_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_P2D_00001 # _pdbx_chem_comp_model.id M_P2D_00001 _pdbx_chem_comp_model.comp_id P2D # _pdbx_chem_comp_model_reference.model_id M_P2D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WUYPAI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_P2D_00001 experiment_temperature 298.0 M_P2D_00001 publication_doi 10.1021/cg100220z M_P2D_00001 r_factor 4.72 M_P2D_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_P2D_00001 C1 C 0 7.414 23.275 3.472 1 M_P2D_00001 C2 C 0 7.408 21.831 3.741 2 M_P2D_00001 C3 C 0 8.022 21.250 4.828 3 M_P2D_00001 C4 C 0 8.008 19.863 4.996 4 M_P2D_00001 C5 C 0 8.679 19.230 6.156 5 M_P2D_00001 O2 O 0 6.768 21.096 2.876 6 M_P2D_00001 O4 O 0 7.430 19.121 4.175 7 M_P2D_00001 H1 H 0 6.511 23.599 3.441 8 M_P2D_00001 H2 H 0 7.893 23.728 4.170 9 M_P2D_00001 H3 H 0 7.843 23.443 2.629 10 M_P2D_00001 H4 H 0 7.622 21.638 5.623 11 M_P2D_00001 H5 H 0 8.950 21.527 4.817 12 M_P2D_00001 H6 H 0 9.394 18.669 5.846 13 M_P2D_00001 H7 H 0 9.034 19.912 6.733 14 M_P2D_00001 H8 H 0 8.045 18.699 6.642 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_P2D_00001 O4 C4 DOUB 1 M_P2D_00001 O2 C2 DOUB 2 M_P2D_00001 C4 C3 SING 3 M_P2D_00001 C4 C5 SING 4 M_P2D_00001 C2 C1 SING 5 M_P2D_00001 C2 C3 SING 6 M_P2D_00001 C1 H1 SING 7 M_P2D_00001 C1 H2 SING 8 M_P2D_00001 C1 H3 SING 9 M_P2D_00001 C3 H4 SING 10 M_P2D_00001 C3 H5 SING 11 M_P2D_00001 C5 H6 SING 12 M_P2D_00001 C5 H7 SING 13 M_P2D_00001 C5 H8 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_P2D_00001 SMILES 'CC(=O)CC(=O)C' M_P2D_00001 SMILES_CANONICAL 'CC(=O)CC(=O)C' M_P2D_00001 InChI 'InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3' M_P2D_00001 InChIKey YRKCREAYFQTBPV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_P2D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_P3Z_00001 # _pdbx_chem_comp_model.id M_P3Z_00001 _pdbx_chem_comp_model.comp_id P3Z # _pdbx_chem_comp_model_reference.model_id M_P3Z_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FASGOW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_P3Z_00001 experiment_temperature 295.0 M_P3Z_00001 publication_doi 10.2116/analscix.20.x131 M_P3Z_00001 r_factor 4.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_P3Z_00001 CAA C 0 0.175 5.254 8.990 1 M_P3Z_00001 OAB O 0 -1.429 12.295 7.857 2 M_P3Z_00001 CAC C 0 0.800 8.810 8.558 3 M_P3Z_00001 CAD C 0 -1.238 7.702 9.040 4 M_P3Z_00001 CAE C 0 0.162 10.022 8.617 5 M_P3Z_00001 CAF C 0 -1.885 8.942 9.084 6 M_P3Z_00001 CAG C 0 -0.520 13.505 12.416 7 M_P3Z_00001 CAH C 0 -1.209 11.609 11.432 8 M_P3Z_00001 CAI C 0 -0.956 13.561 10.223 9 M_P3Z_00001 CAJ C 0 -4.151 12.655 8.678 10 M_P3Z_00001 CAK C 0 -4.226 11.402 7.888 11 M_P3Z_00001 NAL N 0 -0.815 12.220 12.549 12 M_P3Z_00001 NAM N 0 -0.573 14.216 11.311 13 M_P3Z_00001 OAN O 0 0.837 6.482 8.738 14 M_P3Z_00001 CAO C 0 0.104 7.644 8.791 15 M_P3Z_00001 CAP C 0 -1.200 10.119 8.887 16 M_P3Z_00001 CAQ C 0 -1.309 12.232 10.211 17 M_P3Z_00001 CAR C 0 -3.349 11.474 9.093 18 M_P3Z_00001 CAS C 0 -1.828 11.508 8.973 19 M_P3Z_00001 HAA H 0 -0.629 5.113 8.253 20 M_P3Z_00001 HAAA H 0 -0.255 5.270 10.003 21 M_P3Z_00001 HAAB H 0 0.894 4.426 8.911 22 M_P3Z_00001 HOAB H 0 -1.824 13.157 7.919 23 M_P3Z_00001 HAC H 0 1.855 8.769 8.327 24 M_P3Z_00001 HAD H 0 -1.797 6.793 9.203 25 M_P3Z_00001 HAE H 0 0.731 10.925 8.451 26 M_P3Z_00001 HAF H 0 -2.947 8.976 9.277 27 M_P3Z_00001 HAG H 0 -0.203 14.023 13.309 28 M_P3Z_00001 HAH H 0 -1.464 10.561 11.490 29 M_P3Z_00001 HAI H 0 -0.993 14.104 9.290 30 M_P3Z_00001 HAJ H 0 -3.649 13.540 8.259 31 M_P3Z_00001 HAJA H 0 -5.012 12.975 9.284 32 M_P3Z_00001 HAK H 0 -3.779 11.357 6.884 33 M_P3Z_00001 HAKA H 0 -5.142 10.792 7.909 34 M_P3Z_00001 HAR H 0 -3.726 10.939 9.978 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_P3Z_00001 CAA OAN SING 1 M_P3Z_00001 CAA HAA SING 2 M_P3Z_00001 CAA HAAA SING 3 M_P3Z_00001 CAA HAAB SING 4 M_P3Z_00001 OAB CAS SING 5 M_P3Z_00001 OAB HOAB SING 6 M_P3Z_00001 CAO CAC DOUB 7 M_P3Z_00001 CAC CAE SING 8 M_P3Z_00001 CAC HAC SING 9 M_P3Z_00001 CAD CAF DOUB 10 M_P3Z_00001 CAD CAO SING 11 M_P3Z_00001 CAD HAD SING 12 M_P3Z_00001 CAP CAE DOUB 13 M_P3Z_00001 CAE HAE SING 14 M_P3Z_00001 CAF CAP SING 15 M_P3Z_00001 CAF HAF SING 16 M_P3Z_00001 NAL CAG DOUB 17 M_P3Z_00001 NAM CAG SING 18 M_P3Z_00001 CAG HAG SING 19 M_P3Z_00001 CAQ CAH DOUB 20 M_P3Z_00001 CAH NAL SING 21 M_P3Z_00001 CAH HAH SING 22 M_P3Z_00001 CAQ CAI SING 23 M_P3Z_00001 CAI NAM DOUB 24 M_P3Z_00001 CAI HAI SING 25 M_P3Z_00001 CAK CAJ SING 26 M_P3Z_00001 CAR CAJ SING 27 M_P3Z_00001 CAJ HAJ SING 28 M_P3Z_00001 CAJ HAJA SING 29 M_P3Z_00001 CAK CAR SING 30 M_P3Z_00001 CAK HAK SING 31 M_P3Z_00001 CAK HAKA SING 32 M_P3Z_00001 OAN CAO SING 33 M_P3Z_00001 CAP CAS SING 34 M_P3Z_00001 CAS CAQ SING 35 M_P3Z_00001 CAR CAS SING 36 M_P3Z_00001 CAR HAR SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_P3Z_00001 SMILES 'COc1ccc(cc1)C(c2cncnc2)(C3CC3)O' M_P3Z_00001 SMILES_CANONICAL 'COc1ccc(cc1)[C@](c2cncnc2)(C3CC3)O' M_P3Z_00001 InChI ;InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3/t15-/m0/s1 ; M_P3Z_00001 InChIKey HUTDUHSNJYTCAR-HNNXBMFYSA-N # _pdbx_chem_comp_model_audit.model_id M_P3Z_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_P4P_00001 # _pdbx_chem_comp_model.id M_P4P_00001 _pdbx_chem_comp_model.comp_id P4P # _pdbx_chem_comp_model_reference.model_id M_P4P_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HEZNIL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_P4P_00001 experiment_temperature 150.0 M_P4P_00001 publication_doi 10.1021/ja3065649 M_P4P_00001 r_factor 1.62 M_P4P_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_P4P_00001 P P 1 7.555 -0.407 6.141 1 M_P4P_00001 C1A C 0 6.462 -1.484 5.218 2 M_P4P_00001 C2A C 0 5.094 -1.267 5.169 3 M_P4P_00001 C3A C 0 4.313 -2.121 4.398 4 M_P4P_00001 C4A C 0 4.900 -3.155 3.693 5 M_P4P_00001 C5A C 0 6.245 -3.390 3.760 6 M_P4P_00001 C6A C 0 7.033 -2.563 4.529 7 M_P4P_00001 C1C C 0 6.636 0.658 7.249 8 M_P4P_00001 C6C C 0 6.008 1.791 6.725 9 M_P4P_00001 C5C C 0 5.312 2.632 7.573 10 M_P4P_00001 C4C C 0 5.226 2.335 8.920 11 M_P4P_00001 C3C C 0 5.846 1.221 9.444 12 M_P4P_00001 C2C C 0 6.565 0.377 8.608 13 M_P4P_00001 C1D C 0 8.648 -1.484 7.064 14 M_P4P_00001 C6D C 0 10.016 -1.267 7.114 15 M_P4P_00001 C5D C 0 10.796 -2.121 7.885 16 M_P4P_00001 C4D C 0 10.209 -3.155 8.589 17 M_P4P_00001 C3D C 0 8.864 -3.390 8.523 18 M_P4P_00001 C2D C 0 8.076 -2.563 7.754 19 M_P4P_00001 C6B C 0 9.101 1.791 5.558 20 M_P4P_00001 C5B C 0 9.797 2.632 4.709 21 M_P4P_00001 C4B C 0 9.883 2.335 3.362 22 M_P4P_00001 C3B C 0 9.263 1.221 2.839 23 M_P4P_00001 C2B C 0 8.544 0.377 3.674 24 M_P4P_00001 C1B C 0 8.474 0.658 5.033 25 M_P4P_00001 H2A H 0 4.706 -0.566 5.642 26 M_P4P_00001 H3A H 0 3.393 -1.997 4.355 27 M_P4P_00001 H4A H 0 4.369 -3.702 3.161 28 M_P4P_00001 H5A H 0 6.622 -4.100 3.292 29 M_P4P_00001 H6A H 0 7.948 -2.720 4.591 30 M_P4P_00001 H6C H 0 6.060 1.977 5.814 31 M_P4P_00001 H5C H 0 4.901 3.397 7.239 32 M_P4P_00001 H4C H 0 4.743 2.896 9.482 33 M_P4P_00001 H3C H 0 5.783 1.036 10.352 34 M_P4P_00001 H2C H 0 6.995 -0.370 8.956 35 M_P4P_00001 H6D H 0 10.404 -0.566 6.640 36 M_P4P_00001 H5D H 0 11.716 -1.997 7.927 37 M_P4P_00001 H4D H 0 10.741 -3.702 9.121 38 M_P4P_00001 H3D H 0 8.487 -4.100 8.991 39 M_P4P_00001 H2D H 0 7.162 -2.720 7.691 40 M_P4P_00001 H6B H 0 9.050 1.977 6.468 41 M_P4P_00001 H5B H 0 10.208 3.397 5.043 42 M_P4P_00001 H4B H 0 10.366 2.896 2.800 43 M_P4P_00001 H3B H 0 9.326 1.036 1.931 44 M_P4P_00001 H2B H 0 8.115 -0.370 3.326 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_P4P_00001 P C1A SING 1 M_P4P_00001 P C1C SING 2 M_P4P_00001 P C1D SING 3 M_P4P_00001 P C1B SING 4 M_P4P_00001 C1A C2A SING 5 M_P4P_00001 C1A C6A DOUB 6 M_P4P_00001 C2A C3A DOUB 7 M_P4P_00001 C2A H2A SING 8 M_P4P_00001 C3A C4A SING 9 M_P4P_00001 C3A H3A SING 10 M_P4P_00001 C4A C5A DOUB 11 M_P4P_00001 C4A H4A SING 12 M_P4P_00001 C5A C6A SING 13 M_P4P_00001 C5A H5A SING 14 M_P4P_00001 C6A H6A SING 15 M_P4P_00001 C1C C6C DOUB 16 M_P4P_00001 C1C C2C SING 17 M_P4P_00001 C6C C5C SING 18 M_P4P_00001 C6C H6C SING 19 M_P4P_00001 C5C C4C DOUB 20 M_P4P_00001 C5C H5C SING 21 M_P4P_00001 C4C C3C SING 22 M_P4P_00001 C4C H4C SING 23 M_P4P_00001 C3C C2C DOUB 24 M_P4P_00001 C3C H3C SING 25 M_P4P_00001 C2C H2C SING 26 M_P4P_00001 C1D C6D DOUB 27 M_P4P_00001 C1D C2D SING 28 M_P4P_00001 C6D C5D SING 29 M_P4P_00001 C6D H6D SING 30 M_P4P_00001 C5D C4D DOUB 31 M_P4P_00001 C5D H5D SING 32 M_P4P_00001 C4D C3D SING 33 M_P4P_00001 C4D H4D SING 34 M_P4P_00001 C3D C2D DOUB 35 M_P4P_00001 C3D H3D SING 36 M_P4P_00001 C2D H2D SING 37 M_P4P_00001 C6B C5B DOUB 38 M_P4P_00001 C6B C1B SING 39 M_P4P_00001 C6B H6B SING 40 M_P4P_00001 C5B C4B SING 41 M_P4P_00001 C5B H5B SING 42 M_P4P_00001 C4B C3B DOUB 43 M_P4P_00001 C4B H4B SING 44 M_P4P_00001 C3B C2B SING 45 M_P4P_00001 C3B H3B SING 46 M_P4P_00001 C2B C1B DOUB 47 M_P4P_00001 C2B H2B SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_P4P_00001 SMILES 'c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4' M_P4P_00001 SMILES_CANONICAL 'c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4' M_P4P_00001 InChI ;InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 ; M_P4P_00001 InChIKey USFPINLPPFWTJW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_P4P_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_P4T_00001 # _pdbx_chem_comp_model.id M_P4T_00001 _pdbx_chem_comp_model.comp_id P4T # _pdbx_chem_comp_model_reference.model_id M_P4T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAYCAO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_P4T_00001 experiment_temperature 293.0 M_P4T_00001 publication_doi 10.1107/S160053680503326X M_P4T_00001 r_factor 5.5 M_P4T_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_P4T_00001 N7 N 0 2.339 1.686 8.790 1 M_P4T_00001 C8 C 0 1.354 1.275 8.018 2 M_P4T_00001 N9 N 0 1.467 0.826 6.747 3 M_P4T_00001 C5 C 0 1.854 2.077 10.012 4 M_P4T_00001 C4 C 0 0.506 1.951 10.192 5 M_P4T_00001 C3 C 0 -0.399 2.194 11.306 6 M_P4T_00001 C6 C 0 2.869 2.582 10.998 7 M_P4T_00001 C10 C 0 2.616 0.572 5.963 8 M_P4T_00001 C16 C 0 2.415 -0.034 4.730 9 M_P4T_00001 C15 C 0 3.486 -0.361 3.936 10 M_P4T_00001 C14 C 0 4.754 -0.076 4.345 11 M_P4T_00001 C13 C 0 4.949 0.542 5.542 12 M_P4T_00001 C12 C 0 3.890 0.864 6.368 13 M_P4T_00001 S4 S 0 -0.222 1.315 8.742 14 M_P4T_00001 C2 C 0 0.094 2.877 12.544 15 M_P4T_00001 O8 O 0 -1.565 1.850 11.213 16 M_P4T_00001 H9 H 0 0.719 0.668 6.353 17 M_P4T_00001 H6C1 H 0 2.787 2.092 11.821 18 M_P4T_00001 H6C2 H 0 3.751 2.461 10.640 19 M_P4T_00001 H6C3 H 0 2.717 3.515 11.165 20 M_P4T_00001 H2C1 H 0 0.662 2.278 13.035 21 M_P4T_00001 H2C2 H 0 0.593 3.661 12.300 22 M_P4T_00001 H2C3 H 0 -0.653 3.130 13.090 23 M_P4T_00001 H16 H 0 1.551 -0.219 4.440 24 M_P4T_00001 H12 H 0 4.041 1.274 7.190 25 M_P4T_00001 H15 H 0 3.344 -0.780 3.118 26 M_P4T_00001 H14 H 0 5.482 -0.301 3.810 27 M_P4T_00001 H13 H 0 5.815 0.752 5.811 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_P4T_00001 N7 C8 DOUB 1 M_P4T_00001 N7 C5 SING 2 M_P4T_00001 C8 N9 SING 3 M_P4T_00001 C8 S4 SING 4 M_P4T_00001 N9 C10 SING 5 M_P4T_00001 C5 C4 DOUB 6 M_P4T_00001 C5 C6 SING 7 M_P4T_00001 C4 C3 SING 8 M_P4T_00001 C4 S4 SING 9 M_P4T_00001 C3 C2 SING 10 M_P4T_00001 C3 O8 DOUB 11 M_P4T_00001 C10 C16 SING 12 M_P4T_00001 C10 C12 DOUB 13 M_P4T_00001 C16 C15 DOUB 14 M_P4T_00001 C15 C14 SING 15 M_P4T_00001 C14 C13 DOUB 16 M_P4T_00001 C13 C12 SING 17 M_P4T_00001 N9 H9 SING 18 M_P4T_00001 C6 H6C1 SING 19 M_P4T_00001 C6 H6C2 SING 20 M_P4T_00001 C6 H6C3 SING 21 M_P4T_00001 C2 H2C1 SING 22 M_P4T_00001 C2 H2C2 SING 23 M_P4T_00001 C2 H2C3 SING 24 M_P4T_00001 C16 H16 SING 25 M_P4T_00001 C12 H12 SING 26 M_P4T_00001 C15 H15 SING 27 M_P4T_00001 C14 H14 SING 28 M_P4T_00001 C13 H13 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_P4T_00001 SMILES 'Cc1c(sc(n1)Nc2ccccc2)C(=O)C' M_P4T_00001 SMILES_CANONICAL 'Cc1c(sc(n1)Nc2ccccc2)C(=O)C' M_P4T_00001 InChI ;InChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14) ; M_P4T_00001 InChIKey UIIUOFPGDKBCEZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_P4T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_P77_00001 # _pdbx_chem_comp_model.id M_P77_00001 _pdbx_chem_comp_model.comp_id P77 # _pdbx_chem_comp_model_reference.model_id M_P77_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PCLPMS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_P77_00001 experiment_temperature 295.0 M_P77_00001 publication_doi 10.1107/S0567740879009560 M_P77_00001 r_factor 11.2 M_P77_00001 all_atoms_have_sites Y M_P77_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_P77_00001 S S 0 -0.640 -0.746 20.398 1 M_P77_00001 CL CL 0 -4.879 3.133 22.403 2 M_P77_00001 C1 C 0 -3.684 2.236 21.853 3 M_P77_00001 N1 N 0 -1.359 1.737 18.993 4 M_P77_00001 C2 C 0 -3.384 1.119 22.635 5 M_P77_00001 N2 N 0 -4.809 2.923 15.587 6 M_P77_00001 C3 C 0 -2.460 0.241 22.211 7 M_P77_00001 N3 N 0 -7.189 2.629 13.977 8 M_P77_00001 C4 C 0 -1.815 0.425 21.003 9 M_P77_00001 C5 C 0 -2.076 1.552 20.204 10 M_P77_00001 C6 C 0 -2.998 2.488 20.665 11 M_P77_00001 C7 C 0 0.534 0.353 19.714 12 M_P77_00001 C8 C 0 1.855 0.063 19.780 13 M_P77_00001 C9 C 0 2.780 0.903 19.224 14 M_P77_00001 C10 C 0 2.364 2.036 18.553 15 M_P77_00001 C11 C 0 0.988 2.383 18.506 16 M_P77_00001 C12 C 0 0.060 1.524 19.066 17 M_P77_00001 C13 C 0 -1.854 2.655 17.990 18 M_P77_00001 C14 C 0 -3.198 2.227 17.388 19 M_P77_00001 C15 C 0 -3.555 3.139 16.287 20 M_P77_00001 C16 C 0 -5.074 3.783 14.433 21 M_P77_00001 C17 C 0 -6.237 3.472 13.673 22 M_P77_00001 C18 C 0 -6.976 1.814 15.165 23 M_P77_00001 C19 C 0 -5.811 2.061 15.929 24 M_P77_00001 C20 C 0 -8.305 2.242 13.144 25 M_P77_00001 H2 H 0 -3.894 0.961 23.580 26 M_P77_00001 H3 H 0 -2.202 -0.614 22.827 27 M_P77_00001 H6 H 0 -3.162 3.395 20.113 28 M_P77_00001 H8 H 0 2.197 -0.841 20.273 29 M_P77_00001 H9 H 0 3.831 0.680 19.315 30 M_P77_00001 H10 H 0 3.106 2.661 18.061 31 M_P77_00001 H11 H 0 0.654 3.305 18.038 32 M_P77_00001 H13 H 0 -1.969 3.627 18.448 33 M_P77_00001 H13A H 0 -1.130 2.720 17.194 34 M_P77_00001 H14 H 0 -3.115 1.217 17.012 35 M_P77_00001 H14A H 0 -3.977 2.267 18.152 36 M_P77_00001 H15 H 0 -2.763 3.079 15.552 37 M_P77_00001 H15A H 0 -3.586 4.140 16.693 38 M_P77_00001 H16 H 0 -5.177 4.797 14.800 39 M_P77_00001 H16A H 0 -4.213 3.723 13.774 40 M_P77_00001 H17 H 0 -6.762 4.421 13.546 41 M_P77_00001 H17A H 0 -5.858 3.126 12.725 42 M_P77_00001 H18 H 0 -7.822 1.963 15.826 43 M_P77_00001 H18A H 0 -6.959 0.781 14.845 44 M_P77_00001 H19 H 0 -6.188 2.404 16.898 45 M_P77_00001 H19A H 0 -5.340 1.098 16.031 46 M_P77_00001 H20 H 0 -7.924 1.796 12.223 47 M_P77_00001 H20A H 0 -8.940 1.527 13.682 48 M_P77_00001 H20B H 0 -8.879 3.114 12.907 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_P77_00001 S C4 SING 1 M_P77_00001 S C7 SING 2 M_P77_00001 C1 CL SING 3 M_P77_00001 C2 C1 DOUB 4 M_P77_00001 C1 C6 SING 5 M_P77_00001 C5 N1 SING 6 M_P77_00001 C12 N1 SING 7 M_P77_00001 N1 C13 SING 8 M_P77_00001 C3 C2 SING 9 M_P77_00001 C2 H2 SING 10 M_P77_00001 N2 C19 SING 11 M_P77_00001 N2 C15 SING 12 M_P77_00001 N2 C16 SING 13 M_P77_00001 C3 C4 DOUB 14 M_P77_00001 C3 H3 SING 15 M_P77_00001 C18 N3 SING 16 M_P77_00001 C17 N3 SING 17 M_P77_00001 N3 C20 SING 18 M_P77_00001 C4 C5 SING 19 M_P77_00001 C5 C6 DOUB 20 M_P77_00001 C6 H6 SING 21 M_P77_00001 C8 C7 DOUB 22 M_P77_00001 C7 C12 SING 23 M_P77_00001 C8 C9 SING 24 M_P77_00001 C8 H8 SING 25 M_P77_00001 C9 C10 DOUB 26 M_P77_00001 C9 H9 SING 27 M_P77_00001 C10 C11 SING 28 M_P77_00001 C10 H10 SING 29 M_P77_00001 C12 C11 DOUB 30 M_P77_00001 C11 H11 SING 31 M_P77_00001 C13 C14 SING 32 M_P77_00001 C13 H13 SING 33 M_P77_00001 C13 H13A SING 34 M_P77_00001 C14 C15 SING 35 M_P77_00001 C14 H14 SING 36 M_P77_00001 C14 H14A SING 37 M_P77_00001 C15 H15 SING 38 M_P77_00001 C15 H15A SING 39 M_P77_00001 C16 C17 SING 40 M_P77_00001 C16 H16 SING 41 M_P77_00001 C16 H16A SING 42 M_P77_00001 C17 H17 SING 43 M_P77_00001 C17 H17A SING 44 M_P77_00001 C19 C18 SING 45 M_P77_00001 C18 H18 SING 46 M_P77_00001 C18 H18A SING 47 M_P77_00001 C19 H19 SING 48 M_P77_00001 C19 H19A SING 49 M_P77_00001 C20 H20 SING 50 M_P77_00001 C20 H20A SING 51 M_P77_00001 C20 H20B SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_P77_00001 SMILES 'CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl' M_P77_00001 SMILES_CANONICAL 'CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl' M_P77_00001 InChI ;InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3 ; M_P77_00001 InChIKey WIKYUJGCLQQFNW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_P77_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PAB_00001 # _pdbx_chem_comp_model.id M_PAB_00001 _pdbx_chem_comp_model.comp_id PAB # _pdbx_chem_comp_model_reference.model_id M_PAB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LEWPUY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PAB_00001 experiment_temperature 295.0 M_PAB_00001 publication_doi 10.1071/CH9941097 M_PAB_00001 r_factor 3.2 M_PAB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PAB_00001 "C1'" C 0 -1.153 6.892 7.995 1 M_PAB_00001 "O1'" O 0 -1.193 7.180 9.182 2 M_PAB_00001 "O2'" O 0 -0.337 7.513 7.165 3 M_PAB_00001 C1 C 0 -2.006 5.856 7.403 4 M_PAB_00001 C2 C 0 -1.794 5.365 6.113 5 M_PAB_00001 C3 C 0 -2.597 4.377 5.600 6 M_PAB_00001 C4 C 0 -3.649 3.842 6.342 7 M_PAB_00001 C5 C 0 -3.856 4.339 7.635 8 M_PAB_00001 C6 C 0 -3.045 5.314 8.147 9 M_PAB_00001 N4 N 0 -4.436 2.869 5.826 10 M_PAB_00001 "HO2'" H 0 0.195 8.185 7.680 11 M_PAB_00001 H2 H 0 -0.997 5.706 5.587 12 M_PAB_00001 H3 H 0 -2.427 4.029 4.714 13 M_PAB_00001 H5 H 0 -4.619 3.974 8.147 14 M_PAB_00001 H6 H 0 -3.180 5.651 9.044 15 M_PAB_00001 HN41 H 0 -4.249 2.552 4.989 16 M_PAB_00001 HN42 H 0 -5.096 2.607 6.257 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PAB_00001 "C1'" "O1'" DOUB 1 M_PAB_00001 "C1'" "O2'" SING 2 M_PAB_00001 "C1'" C1 SING 3 M_PAB_00001 "O2'" "HO2'" SING 4 M_PAB_00001 C1 C2 SING 5 M_PAB_00001 C1 C6 DOUB 6 M_PAB_00001 C2 C3 DOUB 7 M_PAB_00001 C2 H2 SING 8 M_PAB_00001 C3 C4 SING 9 M_PAB_00001 C3 H3 SING 10 M_PAB_00001 C4 C5 DOUB 11 M_PAB_00001 C4 N4 SING 12 M_PAB_00001 C5 C6 SING 13 M_PAB_00001 C5 H5 SING 14 M_PAB_00001 C6 H6 SING 15 M_PAB_00001 N4 HN41 SING 16 M_PAB_00001 N4 HN42 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PAB_00001 SMILES 'c1cc(ccc1C(=O)O)N' M_PAB_00001 SMILES_CANONICAL 'c1cc(ccc1C(=O)O)N' M_PAB_00001 InChI 'InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)' M_PAB_00001 InChIKey ALYNCZNDIQEVRV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PAB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PAC_00001 # _pdbx_chem_comp_model.id M_PAC_00001 _pdbx_chem_comp_model.comp_id PAC # _pdbx_chem_comp_model_reference.model_id M_PAC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZMLY01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PAC_00001 experiment_temperature 295.0 M_PAC_00001 publication_doi 10.1107/S0108270191002275 M_PAC_00001 r_factor 3.88 M_PAC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PAC_00001 C1 C 0 1.265 -0.760 1.256 1 M_PAC_00001 C2 C 0 2.232 -1.422 2.181 2 M_PAC_00001 "C1'" C 0 2.566 -0.643 3.409 3 M_PAC_00001 "C2'" C 0 3.563 0.269 3.398 4 M_PAC_00001 "C3'" C 0 3.906 0.996 4.497 5 M_PAC_00001 "C4'" C 0 3.234 0.799 5.657 6 M_PAC_00001 "C5'" C 0 2.250 -0.096 5.718 7 M_PAC_00001 "C6'" C 0 1.888 -0.837 4.599 8 M_PAC_00001 O1 O 0 0.673 0.260 1.501 9 M_PAC_00001 O2 O 0 1.098 -1.413 0.145 10 M_PAC_00001 H21 H 0 2.993 -1.628 1.642 11 M_PAC_00001 H22 H 0 1.955 -2.255 2.346 12 M_PAC_00001 "H2'" H 0 4.056 0.392 2.568 13 M_PAC_00001 "H3'" H 0 4.665 1.688 4.424 14 M_PAC_00001 "H4'" H 0 3.535 1.339 6.385 15 M_PAC_00001 "H5'" H 0 1.795 -0.276 6.367 16 M_PAC_00001 "H6'" H 0 1.248 -1.528 4.522 17 M_PAC_00001 HO2 H 0 0.387 -0.897 -0.480 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PAC_00001 C1 C2 SING 1 M_PAC_00001 C1 O1 DOUB 2 M_PAC_00001 C1 O2 SING 3 M_PAC_00001 C2 "C1'" SING 4 M_PAC_00001 C2 H21 SING 5 M_PAC_00001 C2 H22 SING 6 M_PAC_00001 "C1'" "C2'" DOUB 7 M_PAC_00001 "C1'" "C6'" SING 8 M_PAC_00001 "C2'" "C3'" SING 9 M_PAC_00001 "C2'" "H2'" SING 10 M_PAC_00001 "C3'" "C4'" DOUB 11 M_PAC_00001 "C3'" "H3'" SING 12 M_PAC_00001 "C4'" "C5'" SING 13 M_PAC_00001 "C4'" "H4'" SING 14 M_PAC_00001 "C5'" "C6'" DOUB 15 M_PAC_00001 "C5'" "H5'" SING 16 M_PAC_00001 "C6'" "H6'" SING 17 M_PAC_00001 O2 HO2 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PAC_00001 SMILES 'c1ccc(cc1)CC(=O)O' M_PAC_00001 SMILES_CANONICAL 'c1ccc(cc1)CC(=O)O' M_PAC_00001 InChI 'InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)' M_PAC_00001 InChIKey WLJVXDMOQOGPHL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PAC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PAE_00001 # _pdbx_chem_comp_model.id M_PAE_00001 _pdbx_chem_comp_model.comp_id PAE # _pdbx_chem_comp_model_reference.model_id M_PAE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TERLUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PAE_00001 experiment_temperature 295.0 M_PAE_00001 publication_doi 10.1107/S0108270196009390 M_PAE_00001 r_factor 2.52 M_PAE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PAE_00001 P P 0 2.309 5.622 3.550 1 M_PAE_00001 O1P O 0 3.650 5.889 2.832 2 M_PAE_00001 O2P O 0 2.233 6.349 4.910 3 M_PAE_00001 O3P O 0 2.172 4.157 3.810 4 M_PAE_00001 C1P C 0 1.005 6.295 2.510 5 M_PAE_00001 C1 C 0 0.990 5.748 1.109 6 M_PAE_00001 O1 O 0 0.990 4.444 1.063 7 M_PAE_00001 O2 O 0 0.978 6.435 0.106 8 M_PAE_00001 HOP1 H 0 3.680 6.539 2.462 9 M_PAE_00001 HOP2 H 0 2.250 7.390 5.069 10 M_PAE_00001 H11 H 0 0.259 6.136 2.932 11 M_PAE_00001 H12 H 0 1.171 7.277 2.471 12 M_PAE_00001 HO1 H 0 0.927 4.155 0.161 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PAE_00001 P O1P SING 1 M_PAE_00001 P O2P SING 2 M_PAE_00001 P O3P DOUB 3 M_PAE_00001 P C1P SING 4 M_PAE_00001 O1P HOP1 SING 5 M_PAE_00001 O2P HOP2 SING 6 M_PAE_00001 C1P C1 SING 7 M_PAE_00001 C1P H11 SING 8 M_PAE_00001 C1P H12 SING 9 M_PAE_00001 C1 O1 SING 10 M_PAE_00001 C1 O2 DOUB 11 M_PAE_00001 O1 HO1 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PAE_00001 SMILES 'C(C(=O)O)P(=O)(O)O' M_PAE_00001 SMILES_CANONICAL 'C(C(=O)O)P(=O)(O)O' M_PAE_00001 InChI 'InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)' M_PAE_00001 InChIKey XUYJLQHKOGNDPB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PAE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PAU_00001 # _pdbx_chem_comp_model.id M_PAU_00001 _pdbx_chem_comp_model.comp_id PAU # _pdbx_chem_comp_model_reference.model_id M_PAU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BACWUX10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PAU_00001 experiment_temperature 295.0 M_PAU_00001 publication_doi None M_PAU_00001 r_factor 5.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PAU_00001 O2 O 0 3.079 8.811 4.614 1 M_PAU_00001 C1 C 0 1.699 7.194 5.901 2 M_PAU_00001 C2 C 0 3.088 7.577 5.328 3 M_PAU_00001 C3 C 0 0.744 6.933 4.726 4 M_PAU_00001 C4 C 0 1.176 8.286 6.820 5 M_PAU_00001 C5 C 0 1.925 5.869 6.689 6 M_PAU_00001 "O5'" O 0 2.986 6.002 7.631 7 M_PAU_00001 C6 C 0 0.677 5.478 7.478 8 M_PAU_00001 "O6'" O 0 -0.346 5.054 6.891 9 M_PAU_00001 N N 0 0.755 5.626 8.795 10 M_PAU_00001 C8 C 0 -0.331 5.357 9.736 11 M_PAU_00001 C9 C 0 -0.933 6.630 10.294 12 M_PAU_00001 C C 0 0.036 7.499 11.089 13 M_PAU_00001 OXT O 0 1.245 7.167 11.145 14 M_PAU_00001 O O 0 -0.452 8.521 11.668 15 M_PAU_00001 HO H 0 3.952 8.995 4.287 16 M_PAU_00001 H21 H 0 3.800 7.661 6.162 17 M_PAU_00001 H22 H 0 3.416 6.780 4.644 18 M_PAU_00001 H31 H 0 0.583 7.868 4.169 19 M_PAU_00001 H32 H 0 1.183 6.179 4.057 20 M_PAU_00001 H33 H 0 -0.219 6.566 5.111 21 M_PAU_00001 H41 H 0 1.906 8.470 7.623 22 M_PAU_00001 H42 H 0 0.220 7.967 7.261 23 M_PAU_00001 H43 H 0 1.024 9.210 6.244 24 M_PAU_00001 H5 H 0 2.154 5.070 5.968 25 M_PAU_00001 "H5'" H 0 3.785 6.246 7.178 26 M_PAU_00001 H H 0 1.623 5.946 9.173 27 M_PAU_00001 H81 H 0 0.063 4.756 10.569 28 M_PAU_00001 H82 H 0 -1.118 4.791 9.216 29 M_PAU_00001 H91 H 0 -1.767 6.353 10.956 30 M_PAU_00001 H92 H 0 -1.316 7.226 9.452 31 M_PAU_00001 HXT H 0 1.722 7.792 11.679 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PAU_00001 O2 C2 SING 1 M_PAU_00001 O2 HO SING 2 M_PAU_00001 C1 C2 SING 3 M_PAU_00001 C1 C3 SING 4 M_PAU_00001 C1 C4 SING 5 M_PAU_00001 C1 C5 SING 6 M_PAU_00001 C2 H21 SING 7 M_PAU_00001 C2 H22 SING 8 M_PAU_00001 C3 H31 SING 9 M_PAU_00001 C3 H32 SING 10 M_PAU_00001 C3 H33 SING 11 M_PAU_00001 C4 H41 SING 12 M_PAU_00001 C4 H42 SING 13 M_PAU_00001 C4 H43 SING 14 M_PAU_00001 C5 "O5'" SING 15 M_PAU_00001 C5 C6 SING 16 M_PAU_00001 C5 H5 SING 17 M_PAU_00001 "O5'" "H5'" SING 18 M_PAU_00001 C6 "O6'" DOUB 19 M_PAU_00001 C6 N SING 20 M_PAU_00001 N C8 SING 21 M_PAU_00001 N H SING 22 M_PAU_00001 C8 C9 SING 23 M_PAU_00001 C8 H81 SING 24 M_PAU_00001 C8 H82 SING 25 M_PAU_00001 C9 C SING 26 M_PAU_00001 C9 H91 SING 27 M_PAU_00001 C9 H92 SING 28 M_PAU_00001 C OXT SING 29 M_PAU_00001 C O DOUB 30 M_PAU_00001 OXT HXT SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PAU_00001 SMILES 'CC(C)(CO)C(C(=O)NCCC(=O)O)O' M_PAU_00001 SMILES_CANONICAL 'CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O' M_PAU_00001 InChI ;InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 ; M_PAU_00001 InChIKey GHOKWGTUZJEAQD-ZETCQYMHSA-N # _pdbx_chem_comp_model_audit.model_id M_PAU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PBC_00001 # _pdbx_chem_comp_model.id M_PBC_00001 _pdbx_chem_comp_model.comp_id PBC # _pdbx_chem_comp_model_reference.model_id M_PBC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PHBORA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PBC_00001 experiment_temperature 100.0 M_PBC_00001 publication_doi None M_PBC_00001 r_factor 2.86 M_PBC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PBC_00001 B B 0 3.184 9.015 0.818 1 M_PBC_00001 O1 O 0 2.436 8.824 -0.308 2 M_PBC_00001 O2 O 0 2.717 8.412 1.955 3 M_PBC_00001 CG1 C 0 5.994 11.517 -0.087 4 M_PBC_00001 CD1 C 0 6.909 11.288 0.924 5 M_PBC_00001 CG2 C 0 6.631 10.359 1.907 6 M_PBC_00001 CB2 C 0 5.438 9.642 1.879 7 M_PBC_00001 CA C 0 4.501 9.844 0.856 8 M_PBC_00001 CB1 C 0 4.803 10.798 -0.124 9 M_PBC_00001 HO1 H 0 2.732 9.066 -1.061 10 M_PBC_00001 HO2 H 0 1.988 7.990 1.858 11 M_PBC_00001 HG1 H 0 6.177 12.210 -0.778 12 M_PBC_00001 HD1 H 0 7.768 11.735 0.963 13 M_PBC_00001 HG2 H 0 7.303 10.197 2.646 14 M_PBC_00001 HB2 H 0 5.229 8.982 2.598 15 M_PBC_00001 HB1 H 0 4.133 10.956 -0.866 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PBC_00001 B O1 SING 1 M_PBC_00001 B O2 SING 2 M_PBC_00001 B CA SING 3 M_PBC_00001 O1 HO1 SING 4 M_PBC_00001 O2 HO2 SING 5 M_PBC_00001 CG1 CD1 DOUB 6 M_PBC_00001 CG1 CB1 SING 7 M_PBC_00001 CG1 HG1 SING 8 M_PBC_00001 CD1 CG2 SING 9 M_PBC_00001 CD1 HD1 SING 10 M_PBC_00001 CG2 CB2 DOUB 11 M_PBC_00001 CG2 HG2 SING 12 M_PBC_00001 CB2 CA SING 13 M_PBC_00001 CB2 HB2 SING 14 M_PBC_00001 CA CB1 DOUB 15 M_PBC_00001 CB1 HB1 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PBC_00001 SMILES 'B(c1ccccc1)(O)O' M_PBC_00001 SMILES_CANONICAL 'B(c1ccccc1)(O)O' M_PBC_00001 InChI 'InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H' M_PBC_00001 InChIKey HXITXNWTGFUOAU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PBC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PBE_00001 # _pdbx_chem_comp_model.id M_PBE_00001 _pdbx_chem_comp_model.comp_id PBE # _pdbx_chem_comp_model_reference.model_id M_PBE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GEXTIM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PBE_00001 experiment_temperature 295.0 M_PBE_00001 publication_doi 10.1107/S0108270188005372 M_PBE_00001 r_factor 3.0 M_PBE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PBE_00001 N N 1 -0.527 -0.082 -1.382 1 M_PBE_00001 CD C 0 -0.463 -0.348 -2.871 2 M_PBE_00001 CA C 0 0.774 0.671 -1.179 3 M_PBE_00001 CB C 0 0.809 1.657 -2.343 4 M_PBE_00001 CG C 0 0.053 0.952 -3.474 5 M_PBE_00001 CE C 0 -0.570 -1.375 -0.611 6 M_PBE_00001 CF C 0 -1.764 0.728 -1.082 7 M_PBE_00001 C C 0 1.047 1.298 0.165 8 M_PBE_00001 O O 0 2.050 1.955 0.309 9 M_PBE_00001 OXT O 0 0.195 1.035 1.116 10 M_PBE_00001 HD1 H 0 0.243 -1.071 -3.006 11 M_PBE_00001 HD2 H 0 -1.312 -0.634 -3.181 12 M_PBE_00001 HA H 0 1.403 -0.050 -1.300 13 M_PBE_00001 HB1 H 0 1.623 1.943 -2.538 14 M_PBE_00001 HB2 H 0 0.432 2.555 -2.063 15 M_PBE_00001 HG1 H 0 0.653 0.784 -4.281 16 M_PBE_00001 HG2 H 0 -0.669 1.543 -3.755 17 M_PBE_00001 HE1 H 0 -1.352 -1.839 -0.934 18 M_PBE_00001 HE2 H 0 0.247 -1.858 -0.832 19 M_PBE_00001 HE3 H 0 -0.608 -1.175 0.345 20 M_PBE_00001 HF1 H 0 -1.646 1.558 -1.652 21 M_PBE_00001 HF2 H 0 -1.760 0.903 -0.099 22 M_PBE_00001 HF3 H 0 -2.584 0.223 -1.374 23 M_PBE_00001 HXT H 0 0.424 1.448 1.924 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PBE_00001 N CD SING 1 M_PBE_00001 N CA SING 2 M_PBE_00001 N CE SING 3 M_PBE_00001 N CF SING 4 M_PBE_00001 CD CG SING 5 M_PBE_00001 CD HD1 SING 6 M_PBE_00001 CD HD2 SING 7 M_PBE_00001 CA CB SING 8 M_PBE_00001 CA C SING 9 M_PBE_00001 CA HA SING 10 M_PBE_00001 CB CG SING 11 M_PBE_00001 CB HB1 SING 12 M_PBE_00001 CB HB2 SING 13 M_PBE_00001 CG HG1 SING 14 M_PBE_00001 CG HG2 SING 15 M_PBE_00001 CE HE1 SING 16 M_PBE_00001 CE HE2 SING 17 M_PBE_00001 CE HE3 SING 18 M_PBE_00001 CF HF1 SING 19 M_PBE_00001 CF HF2 SING 20 M_PBE_00001 CF HF3 SING 21 M_PBE_00001 C O DOUB 22 M_PBE_00001 C OXT SING 23 M_PBE_00001 OXT HXT SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PBE_00001 SMILES 'C[N+]1(CCCC1C(=O)O)C' M_PBE_00001 SMILES_CANONICAL 'C[N+]1(CCC[C@H]1C(=O)O)C' M_PBE_00001 InChI 'InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1' M_PBE_00001 InChIKey CMUNUTVVOOHQPW-LURJTMIESA-O # _pdbx_chem_comp_model_audit.model_id M_PBE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PBP_00001 # _pdbx_chem_comp_model.id M_PBP_00001 _pdbx_chem_comp_model.comp_id PBP # _pdbx_chem_comp_model_reference.model_id M_PBP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BRACPH02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PBP_00001 experiment_temperature 173.0 M_PBP_00001 publication_doi 10.1107/S0108270104013824 M_PBP_00001 r_factor 3.2 M_PBP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PBP_00001 CH C 0 16.009 1.870 2.758 1 M_PBP_00001 CG C 0 13.568 1.657 2.009 2 M_PBP_00001 CD1 C 0 13.104 2.141 3.247 3 M_PBP_00001 CE1 C 0 11.752 2.240 3.508 4 M_PBP_00001 CD2 C 0 12.617 1.242 1.062 5 M_PBP_00001 CE2 C 0 11.264 1.318 1.327 6 M_PBP_00001 CZ C 0 10.839 1.820 2.546 7 M_PBP_00001 BR BR 0 8.991 1.944 2.934 8 M_PBP_00001 CR C 0 15.007 1.594 1.673 9 M_PBP_00001 O O 0 15.363 1.342 0.532 10 M_PBP_00001 HH1 H 0 16.917 1.790 2.393 11 M_PBP_00001 HH2 H 0 15.893 1.222 3.484 12 M_PBP_00001 HH3 H 0 15.876 2.777 3.104 13 M_PBP_00001 HD1 H 0 13.730 2.402 3.912 14 M_PBP_00001 HE1 H 0 11.447 2.593 4.336 15 M_PBP_00001 HD2 H 0 12.909 0.902 0.225 16 M_PBP_00001 HE2 H 0 10.632 1.029 0.679 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PBP_00001 CH CR SING 1 M_PBP_00001 CH HH1 SING 2 M_PBP_00001 CH HH2 SING 3 M_PBP_00001 CH HH3 SING 4 M_PBP_00001 CG CD1 DOUB 5 M_PBP_00001 CG CD2 SING 6 M_PBP_00001 CG CR SING 7 M_PBP_00001 CD1 CE1 SING 8 M_PBP_00001 CD1 HD1 SING 9 M_PBP_00001 CE1 CZ DOUB 10 M_PBP_00001 CE1 HE1 SING 11 M_PBP_00001 CD2 CE2 DOUB 12 M_PBP_00001 CD2 HD2 SING 13 M_PBP_00001 CE2 CZ SING 14 M_PBP_00001 CE2 HE2 SING 15 M_PBP_00001 CZ BR SING 16 M_PBP_00001 CR O DOUB 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PBP_00001 SMILES 'CC(=O)c1ccc(cc1)Br' M_PBP_00001 SMILES_CANONICAL 'CC(=O)c1ccc(cc1)Br' M_PBP_00001 InChI 'InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3' M_PBP_00001 InChIKey WYECURVXVYPVAT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PBP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PBR_00001 # _pdbx_chem_comp_model.id M_PBR_00001 _pdbx_chem_comp_model.comp_id PBR # _pdbx_chem_comp_model_reference.model_id M_PBR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ROFKAZ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PBR_00001 experiment_temperature 100.0 M_PBR_00001 publication_doi 10.1021/cg300978x M_PBR_00001 r_factor 2.74 M_PBR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PBR_00001 BR1 BR 0 8.530 -0.825 12.332 1 M_PBR_00001 BR2 BR 0 7.802 -0.904 9.073 2 M_PBR_00001 BR3 BR 0 4.854 0.158 8.052 3 M_PBR_00001 BR4 BR 0 2.774 1.488 10.218 4 M_PBR_00001 BR5 BR 0 3.616 1.594 13.440 5 M_PBR_00001 O1 O 0 6.271 0.430 13.915 6 M_PBR_00001 C1 C 0 6.899 -0.166 11.666 7 M_PBR_00001 C2 C 0 6.576 -0.213 10.306 8 M_PBR_00001 C3 C 0 5.340 0.280 9.865 9 M_PBR_00001 C4 C 0 4.434 0.829 10.787 10 M_PBR_00001 C5 C 0 4.776 0.876 12.145 11 M_PBR_00001 C6 C 0 6.007 0.379 12.596 12 M_PBR_00001 H1 H 0 7.089 -0.071 13.776 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PBR_00001 BR1 C1 SING 1 M_PBR_00001 BR2 C2 SING 2 M_PBR_00001 BR3 C3 SING 3 M_PBR_00001 BR4 C4 SING 4 M_PBR_00001 BR5 C5 SING 5 M_PBR_00001 O1 C6 SING 6 M_PBR_00001 O1 H1 SING 7 M_PBR_00001 C1 C2 DOUB 8 M_PBR_00001 C1 C6 SING 9 M_PBR_00001 C2 C3 SING 10 M_PBR_00001 C3 C4 DOUB 11 M_PBR_00001 C4 C5 SING 12 M_PBR_00001 C5 C6 DOUB 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PBR_00001 SMILES 'c1(c(c(c(c(c1Br)Br)Br)Br)Br)O' M_PBR_00001 SMILES_CANONICAL 'c1(c(c(c(c(c1Br)Br)Br)Br)Br)O' M_PBR_00001 InChI 'InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H' M_PBR_00001 InChIKey SVHOVVJFOWGYJO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PBR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PCA_00001 # _pdbx_chem_comp_model.id M_PCA_00001 _pdbx_chem_comp_model.comp_id PCA # _pdbx_chem_comp_model_reference.model_id M_PCA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VAPMIK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PCA_00001 experiment_temperature 570.0 M_PCA_00001 publication_doi 10.1021/jm200049r M_PCA_00001 r_factor 3.58 M_PCA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PCA_00001 N N 0 7.445 6.550 5.578 1 M_PCA_00001 CA C 0 7.497 7.669 4.670 2 M_PCA_00001 CB C 0 6.224 7.477 3.823 3 M_PCA_00001 CG C 0 5.548 6.247 4.328 4 M_PCA_00001 CD C 0 6.417 5.725 5.424 5 M_PCA_00001 OE O 0 6.209 4.690 6.074 6 M_PCA_00001 C C 0 7.563 9.049 5.295 7 M_PCA_00001 O O 0 7.621 10.024 4.585 8 M_PCA_00001 OXT O 0 7.593 9.080 6.595 9 M_PCA_00001 H H 0 8.045 6.367 6.085 10 M_PCA_00001 HA H 0 8.275 7.556 4.084 11 M_PCA_00001 HB2 H 0 5.639 8.246 3.916 12 M_PCA_00001 HB3 H 0 6.454 7.377 2.887 13 M_PCA_00001 HG2 H 0 4.664 6.458 4.664 14 M_PCA_00001 HG3 H 0 5.464 5.591 3.618 15 M_PCA_00001 HXT H 0 7.244 8.245 7.027 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PCA_00001 N CA SING 1 M_PCA_00001 N CD SING 2 M_PCA_00001 N H SING 3 M_PCA_00001 CA CB SING 4 M_PCA_00001 CA C SING 5 M_PCA_00001 CA HA SING 6 M_PCA_00001 CB CG SING 7 M_PCA_00001 CB HB2 SING 8 M_PCA_00001 CB HB3 SING 9 M_PCA_00001 CG CD SING 10 M_PCA_00001 CG HG2 SING 11 M_PCA_00001 CG HG3 SING 12 M_PCA_00001 CD OE DOUB 13 M_PCA_00001 C O DOUB 14 M_PCA_00001 C OXT SING 15 M_PCA_00001 OXT HXT SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PCA_00001 SMILES 'C1CC(=O)NC1C(=O)O' M_PCA_00001 SMILES_CANONICAL 'C1CC(=O)N[C@@H]1C(=O)O' M_PCA_00001 InChI 'InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1' M_PCA_00001 InChIKey ODHCTXKNWHHXJC-VKHMYHEASA-N # _pdbx_chem_comp_model_audit.model_id M_PCA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PCI_00001 # _pdbx_chem_comp_model.id M_PCI_00001 _pdbx_chem_comp_model.comp_id PCI # _pdbx_chem_comp_model_reference.model_id M_PCI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PCPHOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PCI_00001 experiment_temperature 100.0 M_PCI_00001 publication_doi 10.1021/cg300978x M_PCI_00001 r_factor 1.09 M_PCI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PCI_00001 O1 O 0 6.383 5.957 2.612 1 M_PCI_00001 C1 C 0 5.065 5.999 2.319 2 M_PCI_00001 C2 C 0 4.119 5.190 2.957 3 M_PCI_00001 CL1 CL 0 4.677 4.084 4.148 4 M_PCI_00001 C3 C 0 2.765 5.277 2.627 5 M_PCI_00001 CL2 CL 0 1.631 4.267 3.421 6 M_PCI_00001 C4 C 0 2.338 6.183 1.650 7 M_PCI_00001 CL3 CL 0 0.687 6.266 1.211 8 M_PCI_00001 C5 C 0 3.277 7.008 1.019 9 M_PCI_00001 CL4 CL 0 2.767 8.141 -0.161 10 M_PCI_00001 C6 C 0 4.630 6.911 1.353 11 M_PCI_00001 CL5 CL 0 5.803 7.915 0.593 12 M_PCI_00001 HO1 H 0 6.586 5.174 3.063 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PCI_00001 O1 C1 SING 1 M_PCI_00001 O1 HO1 SING 2 M_PCI_00001 C1 C2 DOUB 3 M_PCI_00001 C1 C6 SING 4 M_PCI_00001 C2 CL1 SING 5 M_PCI_00001 C2 C3 SING 6 M_PCI_00001 C3 CL2 SING 7 M_PCI_00001 C3 C4 DOUB 8 M_PCI_00001 C4 CL3 SING 9 M_PCI_00001 C4 C5 SING 10 M_PCI_00001 C5 CL4 SING 11 M_PCI_00001 C5 C6 DOUB 12 M_PCI_00001 C6 CL5 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PCI_00001 SMILES 'c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O' M_PCI_00001 SMILES_CANONICAL 'c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O' M_PCI_00001 InChI 'InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H' M_PCI_00001 InChIKey IZUPBVBPLAPZRR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PCI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PCQ_00001 # _pdbx_chem_comp_model.id M_PCQ_00001 _pdbx_chem_comp_model.comp_id PCQ # _pdbx_chem_comp_model_reference.model_id M_PCQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GAKVAP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PCQ_00001 experiment_temperature 295.0 M_PCQ_00001 publication_doi 10.1107/S0108270187009946 M_PCQ_00001 r_factor 5.0 M_PCQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PCQ_00001 CL1 CL 0 0.236 2.474 3.842 1 M_PCQ_00001 CL2 CL 0 3.823 -1.170 2.243 2 M_PCQ_00001 O1 O 0 2.722 0.795 4.030 3 M_PCQ_00001 C1 C 0 0.414 0.138 0.601 4 M_PCQ_00001 C2 C 0 0.018 1.077 1.549 5 M_PCQ_00001 C3 C 0 0.784 1.312 2.671 6 M_PCQ_00001 C4 C 0 1.965 0.631 2.917 7 M_PCQ_00001 C5 C 0 2.358 -0.284 1.962 8 M_PCQ_00001 C6 C 0 1.613 -0.534 0.835 9 M_PCQ_00001 CL3 CL 0 -3.823 1.170 -2.243 10 M_PCQ_00001 CL4 CL 0 -0.236 -2.474 -3.842 11 M_PCQ_00001 "O1'" O 0 -2.722 -0.795 -4.030 12 M_PCQ_00001 "C1'" C 0 -0.414 -0.138 -0.601 13 M_PCQ_00001 "C2'" C 0 -1.613 0.534 -0.835 14 M_PCQ_00001 "C3'" C 0 -2.358 0.284 -1.962 15 M_PCQ_00001 "C4'" C 0 -1.965 -0.631 -2.917 16 M_PCQ_00001 "C5'" C 0 -0.784 -1.312 -2.671 17 M_PCQ_00001 "C6'" C 0 -0.018 -1.077 -1.549 18 M_PCQ_00001 HO1 H 0 2.528 1.279 4.361 19 M_PCQ_00001 H21 H 0 -0.729 1.580 1.473 20 M_PCQ_00001 H61 H 0 1.955 -1.212 0.174 21 M_PCQ_00001 "HO1'" H 0 -2.528 -1.279 -4.361 22 M_PCQ_00001 "H2'1" H 0 -1.955 1.212 -0.174 23 M_PCQ_00001 "H6'1" H 0 0.729 -1.580 -1.473 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PCQ_00001 CL1 C3 SING 1 M_PCQ_00001 CL2 C5 SING 2 M_PCQ_00001 O1 C4 SING 3 M_PCQ_00001 O1 HO1 SING 4 M_PCQ_00001 C1 C2 DOUB 5 M_PCQ_00001 C1 C6 SING 6 M_PCQ_00001 C1 "C1'" SING 7 M_PCQ_00001 C2 C3 SING 8 M_PCQ_00001 C2 H21 SING 9 M_PCQ_00001 C3 C4 DOUB 10 M_PCQ_00001 C4 C5 SING 11 M_PCQ_00001 C5 C6 DOUB 12 M_PCQ_00001 C6 H61 SING 13 M_PCQ_00001 CL3 "C3'" SING 14 M_PCQ_00001 CL4 "C5'" SING 15 M_PCQ_00001 "O1'" "C4'" SING 16 M_PCQ_00001 "O1'" "HO1'" SING 17 M_PCQ_00001 "C1'" "C2'" DOUB 18 M_PCQ_00001 "C1'" "C6'" SING 19 M_PCQ_00001 "C2'" "C3'" SING 20 M_PCQ_00001 "C2'" "H2'1" SING 21 M_PCQ_00001 "C3'" "C4'" DOUB 22 M_PCQ_00001 "C4'" "C5'" SING 23 M_PCQ_00001 "C5'" "C6'" DOUB 24 M_PCQ_00001 "C6'" "H6'1" SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PCQ_00001 SMILES 'c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl' M_PCQ_00001 SMILES_CANONICAL 'c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl' M_PCQ_00001 InChI ;InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H ; M_PCQ_00001 InChIKey YCYDXOVJXVALHY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PCQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PCR_00001 # _pdbx_chem_comp_model.id M_PCR_00001 _pdbx_chem_comp_model.comp_id PCR # _pdbx_chem_comp_model_reference.model_id M_PCR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VEYJOY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PCR_00001 experiment_temperature 153.0 M_PCR_00001 publication_doi None M_PCR_00001 r_factor 2.17 M_PCR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PCR_00001 CB C 0 8.143 3.092 2.867 1 M_PCR_00001 CG C 0 8.646 1.661 2.889 2 M_PCR_00001 CD1 C 0 8.864 0.974 4.069 3 M_PCR_00001 CE1 C 0 9.341 -0.332 4.062 4 M_PCR_00001 CD2 C 0 8.900 0.996 1.714 5 M_PCR_00001 CE2 C 0 9.382 -0.309 1.704 6 M_PCR_00001 CZ C 0 9.614 -0.968 2.878 7 M_PCR_00001 OH O 0 10.127 -2.233 2.932 8 M_PCR_00001 HB1 H 0 8.265 3.427 3.395 9 M_PCR_00001 HB2 H 0 8.133 3.411 1.705 10 M_PCR_00001 HB3 H 0 6.991 3.188 2.826 11 M_PCR_00001 HD11 H 0 8.598 1.419 5.003 12 M_PCR_00001 HE11 H 0 9.321 -0.877 4.840 13 M_PCR_00001 HD21 H 0 8.739 1.594 0.910 14 M_PCR_00001 HE21 H 0 9.487 -0.765 1.007 15 M_PCR_00001 HO1 H 0 10.074 -2.487 2.323 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PCR_00001 CB CG SING 1 M_PCR_00001 CB HB1 SING 2 M_PCR_00001 CB HB2 SING 3 M_PCR_00001 CB HB3 SING 4 M_PCR_00001 CG CD1 DOUB 5 M_PCR_00001 CG CD2 SING 6 M_PCR_00001 CD1 CE1 SING 7 M_PCR_00001 CD1 HD11 SING 8 M_PCR_00001 CE1 CZ DOUB 9 M_PCR_00001 CE1 HE11 SING 10 M_PCR_00001 CD2 CE2 DOUB 11 M_PCR_00001 CD2 HD21 SING 12 M_PCR_00001 CE2 CZ SING 13 M_PCR_00001 CE2 HE21 SING 14 M_PCR_00001 CZ OH SING 15 M_PCR_00001 OH HO1 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PCR_00001 SMILES 'Cc1ccc(cc1)O' M_PCR_00001 SMILES_CANONICAL 'Cc1ccc(cc1)O' M_PCR_00001 InChI 'InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3' M_PCR_00001 InChIKey IWDCLRJOBJJRNH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PCR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PD2_00001 # _pdbx_chem_comp_model.id M_PD2_00001 _pdbx_chem_comp_model.comp_id PD2 # _pdbx_chem_comp_model_reference.model_id M_PD2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SITCUU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PD2_00001 experiment_temperature 298.0 M_PD2_00001 publication_doi 10.1107/S160053680706240X M_PD2_00001 r_factor 3.61 M_PD2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PD2_00001 O42 O 0 0.873 -0.495 5.581 1 M_PD2_00001 C41 C 0 0.852 0.656 5.276 2 M_PD2_00001 O41 O 0 0.117 1.583 5.857 3 M_PD2_00001 C4 C 0 1.651 1.205 4.121 4 M_PD2_00001 C5 C 0 1.561 2.512 3.693 5 M_PD2_00001 C6 C 0 2.283 2.894 2.572 6 M_PD2_00001 C3 C 0 2.495 0.340 3.442 7 M_PD2_00001 C2 C 0 3.193 0.815 2.349 8 M_PD2_00001 N1 N 0 3.084 2.076 1.902 9 M_PD2_00001 C21 C 0 4.139 -0.099 1.628 10 M_PD2_00001 O21 O 0 4.275 -1.251 1.976 11 M_PD2_00001 O22 O 0 4.783 0.455 0.626 12 M_PD2_00001 H41 H 0 -0.288 1.254 6.489 13 M_PD2_00001 H5 H 0 1.029 3.125 4.147 14 M_PD2_00001 H6 H 0 2.200 3.771 2.273 15 M_PD2_00001 H3 H 0 2.588 -0.544 3.716 16 M_PD2_00001 H22 H 0 5.321 -0.082 0.317 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PD2_00001 O42 C41 DOUB 1 M_PD2_00001 C41 O41 SING 2 M_PD2_00001 C41 C4 SING 3 M_PD2_00001 O41 H41 SING 4 M_PD2_00001 C4 C5 DOUB 5 M_PD2_00001 C4 C3 SING 6 M_PD2_00001 C5 C6 SING 7 M_PD2_00001 C5 H5 SING 8 M_PD2_00001 C6 N1 DOUB 9 M_PD2_00001 C6 H6 SING 10 M_PD2_00001 C3 C2 DOUB 11 M_PD2_00001 C3 H3 SING 12 M_PD2_00001 C2 N1 SING 13 M_PD2_00001 C2 C21 SING 14 M_PD2_00001 C21 O21 DOUB 15 M_PD2_00001 C21 O22 SING 16 M_PD2_00001 O22 H22 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PD2_00001 SMILES 'c1cnc(cc1C(=O)O)C(=O)O' M_PD2_00001 SMILES_CANONICAL 'c1cnc(cc1C(=O)O)C(=O)O' M_PD2_00001 InChI 'InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)' M_PD2_00001 InChIKey MJIVRKPEXXHNJT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PD2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PDC_00001 # _pdbx_chem_comp_model.id M_PDC_00001 _pdbx_chem_comp_model.comp_id PDC # _pdbx_chem_comp_model_reference.model_id M_PDC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AWORIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PDC_00001 experiment_temperature 100.0 M_PDC_00001 publication_doi 10.1107/S1600536811027917 M_PDC_00001 r_factor 2.69 M_PDC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PDC_00001 N1 N 0 6.827 3.769 7.616 1 M_PDC_00001 C2 C 0 7.542 2.677 7.306 2 M_PDC_00001 C3 C 0 7.506 2.044 6.064 3 M_PDC_00001 C4 C 0 6.673 2.560 5.086 4 M_PDC_00001 C5 C 0 5.936 3.700 5.379 5 M_PDC_00001 C6 C 0 6.047 4.269 6.648 6 M_PDC_00001 C7 C 0 8.441 2.114 8.366 7 M_PDC_00001 O1 O 0 9.127 1.130 8.198 8 M_PDC_00001 O2 O 0 8.416 2.819 9.492 9 M_PDC_00001 C8 C 0 5.272 5.524 6.974 10 M_PDC_00001 O3 O 0 5.189 6.010 8.081 11 M_PDC_00001 O4 O 0 4.716 6.030 5.884 12 M_PDC_00001 H3 H 0 8.040 1.277 5.894 13 M_PDC_00001 H4 H 0 6.607 2.144 4.234 14 M_PDC_00001 H5 H 0 5.365 4.087 4.724 15 M_PDC_00001 HO2 H 0 8.849 2.462 10.041 16 M_PDC_00001 HO4 H 0 4.286 6.790 6.026 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PDC_00001 N1 C2 DOUB 1 M_PDC_00001 N1 C6 SING 2 M_PDC_00001 C2 C3 SING 3 M_PDC_00001 C2 C7 SING 4 M_PDC_00001 C3 C4 DOUB 5 M_PDC_00001 C3 H3 SING 6 M_PDC_00001 C4 C5 SING 7 M_PDC_00001 C4 H4 SING 8 M_PDC_00001 C5 C6 DOUB 9 M_PDC_00001 C5 H5 SING 10 M_PDC_00001 C6 C8 SING 11 M_PDC_00001 C7 O1 DOUB 12 M_PDC_00001 C7 O2 SING 13 M_PDC_00001 O2 HO2 SING 14 M_PDC_00001 C8 O3 DOUB 15 M_PDC_00001 C8 O4 SING 16 M_PDC_00001 O4 HO4 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PDC_00001 SMILES 'c1cc(nc(c1)C(=O)O)C(=O)O' M_PDC_00001 SMILES_CANONICAL 'c1cc(nc(c1)C(=O)O)C(=O)O' M_PDC_00001 InChI 'InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)' M_PDC_00001 InChIKey WJJMNDUMQPNECX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PDC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PDO_00001 # _pdbx_chem_comp_model.id M_PDO_00001 _pdbx_chem_comp_model.comp_id PDO # _pdbx_chem_comp_model_reference.model_id M_PDO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QUXZIT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PDO_00001 experiment_temperature 223.0 M_PDO_00001 publication_doi 10.1107/S1600536810020210 M_PDO_00001 r_factor 3.37 M_PDO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PDO_00001 C1 C 0 6.194 10.843 2.493 1 M_PDO_00001 O1 O 0 5.756 10.103 3.579 2 M_PDO_00001 C2 C 0 7.396 11.690 2.807 3 M_PDO_00001 C3 C 0 8.598 10.843 3.121 4 M_PDO_00001 O3 O 0 9.036 10.103 2.034 5 M_PDO_00001 H11 H 0 5.472 11.416 2.192 6 M_PDO_00001 H12 H 0 6.413 10.238 1.767 7 M_PDO_00001 HO1 H 0 5.912 9.309 3.449 8 M_PDO_00001 H21 H 0 7.591 12.265 2.056 9 M_PDO_00001 H22 H 0 7.201 12.265 3.558 10 M_PDO_00001 H31 H 0 9.320 11.416 3.422 11 M_PDO_00001 H32 H 0 8.379 10.238 3.847 12 M_PDO_00001 HO3 H 0 8.880 9.309 2.165 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PDO_00001 C1 O1 SING 1 M_PDO_00001 C1 C2 SING 2 M_PDO_00001 C1 H11 SING 3 M_PDO_00001 C1 H12 SING 4 M_PDO_00001 O1 HO1 SING 5 M_PDO_00001 C2 C3 SING 6 M_PDO_00001 C2 H21 SING 7 M_PDO_00001 C2 H22 SING 8 M_PDO_00001 C3 O3 SING 9 M_PDO_00001 C3 H31 SING 10 M_PDO_00001 C3 H32 SING 11 M_PDO_00001 O3 HO3 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PDO_00001 SMILES 'C(CO)CO' M_PDO_00001 SMILES_CANONICAL 'C(CO)CO' M_PDO_00001 InChI InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 M_PDO_00001 InChIKey YPFDHNVEDLHUCE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PDO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PDT_00001 # _pdbx_chem_comp_model.id M_PDT_00001 _pdbx_chem_comp_model.comp_id PDT # _pdbx_chem_comp_model_reference.model_id M_PDT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QEKXUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PDT_00001 experiment_temperature 130.0 M_PDT_00001 publication_doi 10.1021/ja993422l M_PDT_00001 r_factor 3.3 M_PDT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PDT_00001 C2 C 0 -0.785 9.984 3.005 1 M_PDT_00001 C1 C 0 0.069 8.732 3.140 2 M_PDT_00001 S1 S 0 0.660 8.402 4.840 3 M_PDT_00001 C3 C 0 -2.117 9.878 3.718 4 M_PDT_00001 S2 S 0 -3.146 11.364 3.532 5 M_PDT_00001 H21 H 0 -0.894 10.166 2.142 6 M_PDT_00001 H22 H 0 -0.292 10.769 3.408 7 M_PDT_00001 H11 H 0 -0.404 7.915 2.875 8 M_PDT_00001 H12 H 0 0.811 8.766 2.626 9 M_PDT_00001 HS1 H 0 -0.324 7.722 5.133 10 M_PDT_00001 H31 H 0 -2.651 9.175 3.266 11 M_PDT_00001 H32 H 0 -2.023 9.693 4.656 12 M_PDT_00001 HS2 H 0 -2.475 12.135 4.059 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PDT_00001 C2 C1 SING 1 M_PDT_00001 C2 C3 SING 2 M_PDT_00001 C2 H21 SING 3 M_PDT_00001 C2 H22 SING 4 M_PDT_00001 C1 S1 SING 5 M_PDT_00001 C1 H11 SING 6 M_PDT_00001 C1 H12 SING 7 M_PDT_00001 S1 HS1 SING 8 M_PDT_00001 C3 S2 SING 9 M_PDT_00001 C3 H31 SING 10 M_PDT_00001 C3 H32 SING 11 M_PDT_00001 S2 HS2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PDT_00001 SMILES 'C(CS)CS' M_PDT_00001 SMILES_CANONICAL 'C(CS)CS' M_PDT_00001 InChI InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 M_PDT_00001 InChIKey ZJLMKPKYJBQJNH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PDT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PE2_00001 # _pdbx_chem_comp_model.id M_PE2_00001 _pdbx_chem_comp_model.comp_id PE2 # _pdbx_chem_comp_model_reference.model_id M_PE2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YACGUE01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PE2_00001 experiment_temperature 293.0 M_PE2_00001 publication_doi None M_PE2_00001 r_factor 5.04 M_PE2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PE2_00001 C2 C 0 -0.326 4.799 -0.960 1 M_PE2_00001 C4 C 0 -0.199 4.308 1.192 2 M_PE2_00001 C5 C 0 0.103 5.593 1.593 3 M_PE2_00001 "C4'" C 0 1.272 -1.013 1.574 4 M_PE2_00001 "O4'" O 0 0.938 -2.383 1.349 5 M_PE2_00001 "C3'" C 0 -0.295 -0.835 3.515 6 M_PE2_00001 "O3'" O 0 0.779 -0.988 4.414 7 M_PE2_00001 "C2'" C 0 0.155 -0.211 2.211 8 M_PE2_00001 C12 C 0 0.585 1.251 2.312 9 M_PE2_00001 "C1'" C 0 -0.603 2.161 2.507 10 M_PE2_00001 N9 N 0 -0.274 3.578 2.365 11 M_PE2_00001 N3 N 0 -0.408 3.832 -0.042 12 M_PE2_00001 N2 N 0 -0.529 4.526 -2.244 13 M_PE2_00001 N1 N 0 -0.044 6.110 -0.668 14 M_PE2_00001 C6 C 0 0.221 6.597 0.615 15 M_PE2_00001 O6 O 0 0.495 7.797 0.780 16 M_PE2_00001 N7 N 0 0.207 5.683 2.960 17 M_PE2_00001 C8 C 0 -0.022 4.460 3.377 18 M_PE2_00001 "H4'1" H 0 1.507 -0.604 0.726 19 M_PE2_00001 "H4'2" H 0 2.054 -0.971 2.147 20 M_PE2_00001 "HO4'" H 0 0.180 -2.433 1.043 21 M_PE2_00001 "H3'1" H 0 -0.690 -1.703 3.336 22 M_PE2_00001 "H3'2" H 0 -0.976 -0.274 3.920 23 M_PE2_00001 "HO3'" H 0 0.720 -1.714 4.790 24 M_PE2_00001 "H2'" H 0 -0.608 -0.244 1.597 25 M_PE2_00001 H121 H 0 1.196 1.357 3.058 26 M_PE2_00001 H122 H 0 1.055 1.506 1.503 27 M_PE2_00001 "H1'1" H 0 -0.972 2.011 3.392 28 M_PE2_00001 "H1'2" H 0 -1.285 1.931 1.858 29 M_PE2_00001 HN21 H 0 -0.475 5.153 -2.831 30 M_PE2_00001 HN22 H 0 -0.714 3.722 -2.490 31 M_PE2_00001 HN1 H 0 -0.139 6.792 -1.309 32 M_PE2_00001 H8 H 0 -0.015 4.218 4.275 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PE2_00001 C2 N3 DOUB 1 M_PE2_00001 C2 N2 SING 2 M_PE2_00001 C2 N1 SING 3 M_PE2_00001 C4 C5 DOUB 4 M_PE2_00001 C4 N9 SING 5 M_PE2_00001 C4 N3 SING 6 M_PE2_00001 C5 C6 SING 7 M_PE2_00001 C5 N7 SING 8 M_PE2_00001 "C4'" "O4'" SING 9 M_PE2_00001 "C4'" "C2'" SING 10 M_PE2_00001 "C4'" "H4'1" SING 11 M_PE2_00001 "C4'" "H4'2" SING 12 M_PE2_00001 "O4'" "HO4'" SING 13 M_PE2_00001 "C3'" "O3'" SING 14 M_PE2_00001 "C3'" "C2'" SING 15 M_PE2_00001 "C3'" "H3'1" SING 16 M_PE2_00001 "C3'" "H3'2" SING 17 M_PE2_00001 "O3'" "HO3'" SING 18 M_PE2_00001 "C2'" C12 SING 19 M_PE2_00001 "C2'" "H2'" SING 20 M_PE2_00001 C12 "C1'" SING 21 M_PE2_00001 C12 H121 SING 22 M_PE2_00001 C12 H122 SING 23 M_PE2_00001 "C1'" N9 SING 24 M_PE2_00001 "C1'" "H1'1" SING 25 M_PE2_00001 "C1'" "H1'2" SING 26 M_PE2_00001 N9 C8 SING 27 M_PE2_00001 N2 HN21 SING 28 M_PE2_00001 N2 HN22 SING 29 M_PE2_00001 N1 C6 SING 30 M_PE2_00001 N1 HN1 SING 31 M_PE2_00001 C6 O6 DOUB 32 M_PE2_00001 N7 C8 DOUB 33 M_PE2_00001 C8 H8 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PE2_00001 SMILES 'c1nc2c(=O)[nH]c(nc2n1CCC(CO)CO)N' M_PE2_00001 SMILES_CANONICAL 'c1nc2c(=O)[nH]c(nc2n1CCC(CO)CO)N' M_PE2_00001 InChI ;InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) ; M_PE2_00001 InChIKey JNTOCHDNEULJHD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PE2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PE8_00001 # _pdbx_chem_comp_model.id M_PE8_00001 _pdbx_chem_comp_model.comp_id PE8 # _pdbx_chem_comp_model_reference.model_id M_PE8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LOKFOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PE8_00001 experiment_temperature 100.0 M_PE8_00001 publication_doi None M_PE8_00001 r_factor 17.4 M_PE8_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PE8_00001 O1 O 0 21.468 12.458 15.920 1 M_PE8_00001 C2 C 0 20.304 13.076 16.495 2 M_PE8_00001 C3 C 0 19.216 12.040 16.775 3 M_PE8_00001 O4 O 0 17.954 12.693 17.025 4 M_PE8_00001 C5 C 0 17.454 13.215 15.776 5 M_PE8_00001 C6 C 0 16.112 13.900 15.890 6 M_PE8_00001 O7 O 0 15.603 14.122 14.563 7 M_PE8_00001 C8 C 0 16.425 15.116 13.903 8 M_PE8_00001 C9 C 0 15.860 15.658 12.610 9 M_PE8_00001 O10 O 0 16.790 16.616 12.029 10 M_PE8_00001 C11 C 0 16.805 17.767 12.884 11 M_PE8_00001 C12 C 0 17.684 18.918 12.418 12 M_PE8_00001 O13 O 0 17.813 19.871 13.507 13 M_PE8_00001 C14 C 0 16.521 20.422 13.767 14 M_PE8_00001 C15 C 0 16.503 21.397 14.923 15 M_PE8_00001 O16 O 0 15.134 21.622 15.323 16 M_PE8_00001 C17 C 0 14.452 22.272 14.250 17 M_PE8_00001 C18 C 0 13.117 22.791 14.681 18 M_PE8_00001 O19 O 0 12.591 23.514 13.559 19 M_PE8_00001 C20 C 0 12.126 22.592 12.582 20 M_PE8_00001 C21 C 0 11.712 23.272 11.292 21 M_PE8_00001 O22 O 0 11.409 22.254 10.331 22 M_PE8_00001 C23 C 0 10.166 21.603 10.681 23 M_PE8_00001 C24 C 0 9.819 20.468 9.720 24 M_PE8_00001 O25 O 0 9.244 19.355 10.431 25 M_PE8_00001 HO1 H 0 22.130 13.119 15.755 26 M_PE8_00001 H21 H 0 19.913 13.829 15.795 27 M_PE8_00001 H22 H 0 20.586 13.565 17.439 28 M_PE8_00001 H31 H 0 19.498 11.447 17.657 29 M_PE8_00001 H32 H 0 19.114 11.377 15.904 30 M_PE8_00001 H51 H 0 17.358 12.381 15.066 31 M_PE8_00001 H52 H 0 18.182 13.944 15.389 32 M_PE8_00001 H61 H 0 15.415 13.261 16.453 33 M_PE8_00001 H62 H 0 16.228 14.862 16.410 34 M_PE8_00001 H81 H 0 16.561 15.959 14.596 35 M_PE8_00001 H82 H 0 17.401 14.660 13.684 36 M_PE8_00001 H91 H 0 14.901 16.157 12.812 37 M_PE8_00001 H92 H 0 15.702 14.829 11.905 38 M_PE8_00001 H111 H 0 17.161 17.449 13.875 39 M_PE8_00001 H112 H 0 15.774 18.141 12.968 40 M_PE8_00001 H121 H 0 18.677 18.536 12.139 41 M_PE8_00001 H122 H 0 17.222 19.408 11.548 42 M_PE8_00001 H141 H 0 16.179 20.948 12.863 43 M_PE8_00001 H142 H 0 15.830 19.597 13.996 44 M_PE8_00001 H151 H 0 16.957 22.349 14.611 45 M_PE8_00001 H152 H 0 17.070 20.979 15.767 46 M_PE8_00001 H171 H 0 14.308 21.552 13.431 47 M_PE8_00001 H172 H 0 15.065 23.113 13.895 48 M_PE8_00001 H181 H 0 12.450 21.957 14.945 49 M_PE8_00001 H182 H 0 13.229 23.460 15.547 50 M_PE8_00001 H201 H 0 12.932 21.877 12.360 51 M_PE8_00001 H202 H 0 11.259 22.052 12.990 52 M_PE8_00001 H211 H 0 12.534 23.902 10.922 53 M_PE8_00001 H212 H 0 10.823 23.896 11.468 54 M_PE8_00001 H231 H 0 9.357 22.348 10.656 55 M_PE8_00001 H232 H 0 10.255 21.192 11.698 56 M_PE8_00001 H241 H 0 9.096 20.833 8.976 57 M_PE8_00001 H242 H 0 10.735 20.135 9.209 58 M_PE8_00001 H25 H 0 9.035 18.660 9.818 59 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PE8_00001 O1 C2 SING 1 M_PE8_00001 O1 HO1 SING 2 M_PE8_00001 C2 C3 SING 3 M_PE8_00001 C2 H21 SING 4 M_PE8_00001 C2 H22 SING 5 M_PE8_00001 C3 O4 SING 6 M_PE8_00001 C3 H31 SING 7 M_PE8_00001 C3 H32 SING 8 M_PE8_00001 O4 C5 SING 9 M_PE8_00001 C5 C6 SING 10 M_PE8_00001 C5 H51 SING 11 M_PE8_00001 C5 H52 SING 12 M_PE8_00001 C6 O7 SING 13 M_PE8_00001 C6 H61 SING 14 M_PE8_00001 C6 H62 SING 15 M_PE8_00001 O7 C8 SING 16 M_PE8_00001 C8 C9 SING 17 M_PE8_00001 C8 H81 SING 18 M_PE8_00001 C8 H82 SING 19 M_PE8_00001 C9 O10 SING 20 M_PE8_00001 C9 H91 SING 21 M_PE8_00001 C9 H92 SING 22 M_PE8_00001 O10 C11 SING 23 M_PE8_00001 C11 C12 SING 24 M_PE8_00001 C11 H111 SING 25 M_PE8_00001 C11 H112 SING 26 M_PE8_00001 C12 O13 SING 27 M_PE8_00001 C12 H121 SING 28 M_PE8_00001 C12 H122 SING 29 M_PE8_00001 O13 C14 SING 30 M_PE8_00001 C14 C15 SING 31 M_PE8_00001 C14 H141 SING 32 M_PE8_00001 C14 H142 SING 33 M_PE8_00001 C15 O16 SING 34 M_PE8_00001 C15 H151 SING 35 M_PE8_00001 C15 H152 SING 36 M_PE8_00001 O16 C17 SING 37 M_PE8_00001 C17 C18 SING 38 M_PE8_00001 C17 H171 SING 39 M_PE8_00001 C17 H172 SING 40 M_PE8_00001 C18 O19 SING 41 M_PE8_00001 C18 H181 SING 42 M_PE8_00001 C18 H182 SING 43 M_PE8_00001 O19 C20 SING 44 M_PE8_00001 C20 C21 SING 45 M_PE8_00001 C20 H201 SING 46 M_PE8_00001 C20 H202 SING 47 M_PE8_00001 C21 O22 SING 48 M_PE8_00001 C21 H211 SING 49 M_PE8_00001 C21 H212 SING 50 M_PE8_00001 O22 C23 SING 51 M_PE8_00001 C23 C24 SING 52 M_PE8_00001 C23 H231 SING 53 M_PE8_00001 C23 H232 SING 54 M_PE8_00001 C24 O25 SING 55 M_PE8_00001 C24 H241 SING 56 M_PE8_00001 C24 H242 SING 57 M_PE8_00001 O25 H25 SING 58 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PE8_00001 SMILES 'C(COCCOCCOCCOCCOCCOCCOCCO)O' M_PE8_00001 SMILES_CANONICAL 'C(COCCOCCOCCOCCOCCOCCOCCO)O' M_PE8_00001 InChI ;InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2 ; M_PE8_00001 InChIKey GLZWNFNQMJAZGY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PE8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PE9_00001 # _pdbx_chem_comp_model.id M_PE9_00001 _pdbx_chem_comp_model.comp_id PE9 # _pdbx_chem_comp_model_reference.model_id M_PE9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIRDAN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PE9_00001 experiment_temperature 220.0 M_PE9_00001 publication_doi 10.1021/jp0762774 M_PE9_00001 r_factor 3.5 M_PE9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PE9_00001 CAA C 0 5.461 -0.507 3.893 1 M_PE9_00001 CAC C 0 4.491 -0.402 5.056 2 M_PE9_00001 CAE C 0 4.691 0.843 5.889 3 M_PE9_00001 CAF C 0 3.730 0.962 7.065 4 M_PE9_00001 CAD C 0 3.993 2.188 7.881 5 M_PE9_00001 OAB O 0 3.024 2.302 8.923 6 M_PE9_00001 HAA1 H 0 5.284 0.205 3.259 7 M_PE9_00001 HAA2 H 0 5.349 -1.365 3.455 8 M_PE9_00001 HAA3 H 0 6.370 -0.429 4.222 9 M_PE9_00001 HAC1 H 0 4.596 -1.189 5.630 10 M_PE9_00001 HAC2 H 0 3.575 -0.407 4.707 11 M_PE9_00001 HAE1 H 0 4.583 1.628 5.312 12 M_PE9_00001 HAE2 H 0 5.609 0.849 6.231 13 M_PE9_00001 HAF1 H 0 3.818 0.171 7.635 14 M_PE9_00001 HAF2 H 0 2.810 0.991 6.728 15 M_PE9_00001 HAD1 H 0 4.891 2.138 8.270 16 M_PE9_00001 HAD2 H 0 3.953 2.981 7.306 17 M_PE9_00001 HAB H 0 3.241 2.916 9.437 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PE9_00001 CAA CAC SING 1 M_PE9_00001 CAA HAA1 SING 2 M_PE9_00001 CAA HAA2 SING 3 M_PE9_00001 CAA HAA3 SING 4 M_PE9_00001 CAC CAE SING 5 M_PE9_00001 CAC HAC1 SING 6 M_PE9_00001 CAC HAC2 SING 7 M_PE9_00001 CAE CAF SING 8 M_PE9_00001 CAE HAE1 SING 9 M_PE9_00001 CAE HAE2 SING 10 M_PE9_00001 CAF CAD SING 11 M_PE9_00001 CAF HAF1 SING 12 M_PE9_00001 CAF HAF2 SING 13 M_PE9_00001 CAD OAB SING 14 M_PE9_00001 CAD HAD1 SING 15 M_PE9_00001 CAD HAD2 SING 16 M_PE9_00001 OAB HAB SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PE9_00001 SMILES CCCCCO M_PE9_00001 SMILES_CANONICAL CCCCCO M_PE9_00001 InChI InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 M_PE9_00001 InChIKey AMQJEAYHLZJPGS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PE9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PEA_00001 # _pdbx_chem_comp_model.id M_PEA_00001 _pdbx_chem_comp_model.comp_id PEA # _pdbx_chem_comp_model_reference.model_id M_PEA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEAHCL02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PEA_00001 experiment_temperature 100.0 M_PEA_00001 publication_doi 10.1107/S1600536807024245 M_PEA_00001 r_factor 2.7 M_PEA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PEA_00001 "C1'" C 0 4.058 0.014 3.313 1 M_PEA_00001 "C6'" C 0 3.844 0.989 2.348 2 M_PEA_00001 "C5'" C 0 2.998 0.747 1.272 3 M_PEA_00001 "C4'" C 0 2.360 -0.480 1.154 4 M_PEA_00001 "C3'" C 0 2.568 -1.456 2.112 5 M_PEA_00001 "C2'" C 0 3.416 -1.214 3.184 6 M_PEA_00001 C2 C 0 4.958 0.278 4.500 7 M_PEA_00001 C1 C 0 4.137 0.404 5.776 8 M_PEA_00001 N N 1 5.033 0.489 6.964 9 M_PEA_00001 "H6'" H 0 4.241 1.801 2.406 10 M_PEA_00001 "H5'" H 0 2.835 1.431 0.611 11 M_PEA_00001 "H4'" H 0 1.782 -0.647 0.413 12 M_PEA_00001 "H3'" H 0 2.168 -2.308 2.028 13 M_PEA_00001 "H2'" H 0 3.538 -1.884 3.858 14 M_PEA_00001 H21 H 0 5.515 1.095 4.392 15 M_PEA_00001 H22 H 0 5.569 -0.430 4.603 16 M_PEA_00001 H11 H 0 3.574 -0.394 5.922 17 M_PEA_00001 H12 H 0 3.583 1.166 5.778 18 M_PEA_00001 HN1 H 0 5.588 -0.277 7.025 19 M_PEA_00001 HN2 H 0 5.551 1.219 6.913 20 M_PEA_00001 HN3 H 0 4.526 0.506 7.732 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PEA_00001 "C1'" "C6'" DOUB 1 M_PEA_00001 "C1'" "C2'" SING 2 M_PEA_00001 "C1'" C2 SING 3 M_PEA_00001 "C6'" "C5'" SING 4 M_PEA_00001 "C6'" "H6'" SING 5 M_PEA_00001 "C5'" "C4'" DOUB 6 M_PEA_00001 "C5'" "H5'" SING 7 M_PEA_00001 "C4'" "C3'" SING 8 M_PEA_00001 "C4'" "H4'" SING 9 M_PEA_00001 "C3'" "C2'" DOUB 10 M_PEA_00001 "C3'" "H3'" SING 11 M_PEA_00001 "C2'" "H2'" SING 12 M_PEA_00001 C2 C1 SING 13 M_PEA_00001 C2 H21 SING 14 M_PEA_00001 C2 H22 SING 15 M_PEA_00001 C1 N SING 16 M_PEA_00001 C1 H11 SING 17 M_PEA_00001 C1 H12 SING 18 M_PEA_00001 N HN1 SING 19 M_PEA_00001 N HN2 SING 20 M_PEA_00001 N HN3 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PEA_00001 SMILES 'c1ccc(cc1)CC[NH3+]' M_PEA_00001 SMILES_CANONICAL 'c1ccc(cc1)CC[NH3+]' M_PEA_00001 InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1 M_PEA_00001 InChIKey BHHGXPLMPWCGHP-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_PEA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PEG_00001 # _pdbx_chem_comp_model.id M_PEG_00001 _pdbx_chem_comp_model.comp_id PEG # _pdbx_chem_comp_model_reference.model_id M_PEG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AMAPAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PEG_00001 experiment_temperature 100.0 M_PEG_00001 publication_doi 10.1007/s10870-010-9887-3 M_PEG_00001 r_factor 2.95 M_PEG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PEG_00001 C1 C 0 9.016 9.623 8.238 1 M_PEG_00001 O1 O 0 9.171 10.831 7.473 2 M_PEG_00001 C2 C 0 10.070 9.492 9.317 3 M_PEG_00001 O2 O 0 11.353 9.266 8.724 4 M_PEG_00001 C3 C 0 12.366 9.199 9.722 5 M_PEG_00001 C4 C 0 13.677 8.752 9.115 6 M_PEG_00001 O4 O 0 14.187 9.761 8.217 7 M_PEG_00001 H11 H 0 8.119 9.616 8.657 8 M_PEG_00001 H12 H 0 9.075 8.844 7.629 9 M_PEG_00001 HO1 H 0 9.624 10.691 6.791 10 M_PEG_00001 H21 H 0 9.843 8.737 9.916 11 M_PEG_00001 H22 H 0 10.096 10.319 9.860 12 M_PEG_00001 H31 H 0 12.094 8.561 10.429 13 M_PEG_00001 H32 H 0 12.480 10.090 10.140 14 M_PEG_00001 H41 H 0 14.336 8.585 9.835 15 M_PEG_00001 H42 H 0 13.541 7.905 8.620 16 M_PEG_00001 HO4 H 0 14.749 9.472 7.666 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PEG_00001 C1 O1 SING 1 M_PEG_00001 C1 C2 SING 2 M_PEG_00001 C1 H11 SING 3 M_PEG_00001 C1 H12 SING 4 M_PEG_00001 O1 HO1 SING 5 M_PEG_00001 C2 O2 SING 6 M_PEG_00001 C2 H21 SING 7 M_PEG_00001 C2 H22 SING 8 M_PEG_00001 O2 C3 SING 9 M_PEG_00001 C3 C4 SING 10 M_PEG_00001 C3 H31 SING 11 M_PEG_00001 C3 H32 SING 12 M_PEG_00001 C4 O4 SING 13 M_PEG_00001 C4 H41 SING 14 M_PEG_00001 C4 H42 SING 15 M_PEG_00001 O4 HO4 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PEG_00001 SMILES 'C(COCCO)O' M_PEG_00001 SMILES_CANONICAL 'C(COCCO)O' M_PEG_00001 InChI InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 M_PEG_00001 InChIKey MTHSVFCYNBDYFN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PEG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PEM_00001 # _pdbx_chem_comp_model.id M_PEM_00001 _pdbx_chem_comp_model.comp_id PEM # _pdbx_chem_comp_model_reference.model_id M_PEM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VAMBOA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PEM_00001 experiment_temperature 173.0 M_PEM_00001 publication_doi 10.1021/cg8011298 M_PEM_00001 r_factor 4.4 M_PEM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PEM_00001 C1 C 0 -2.053 10.702 6.493 1 M_PEM_00001 C2 C 0 -2.933 11.086 7.499 2 M_PEM_00001 C3 C 0 -4.295 11.196 7.255 3 M_PEM_00001 C4 C 0 -4.767 10.919 5.991 4 M_PEM_00001 C5 C 0 -3.924 10.555 4.971 5 M_PEM_00001 C6 C 0 -2.562 10.465 5.221 6 M_PEM_00001 CL CL 0 -6.481 10.976 5.681 7 M_PEM_00001 C7 C 0 -0.567 10.593 6.686 8 M_PEM_00001 O1 O 0 0.189 10.544 5.702 9 M_PEM_00001 N1 N 0 -0.104 10.564 7.938 10 M_PEM_00001 C8 C 0 1.326 10.654 8.228 11 M_PEM_00001 C9 C 0 1.566 10.487 9.717 12 M_PEM_00001 C10 C 0 5.595 11.422 10.920 13 M_PEM_00001 C11 C 0 5.250 10.118 10.678 14 M_PEM_00001 C12 C 0 3.945 9.824 10.269 15 M_PEM_00001 C13 C 0 2.999 10.817 10.104 16 M_PEM_00001 C14 C 0 3.391 12.113 10.315 17 M_PEM_00001 C15 C 0 4.674 12.430 10.725 18 M_PEM_00001 O2 O 0 6.857 11.866 11.314 19 M_PEM_00001 C16 C 0 7.651 11.071 12.220 20 M_PEM_00001 C17 C 0 6.886 10.649 13.452 21 M_PEM_00001 C18 C 0 8.802 12.000 12.593 22 M_PEM_00001 C19 C 0 8.281 9.911 11.455 23 M_PEM_00001 O3 O 0 8.443 8.843 12.199 24 M_PEM_00001 O4 O 0 8.635 9.977 10.299 25 M_PEM_00001 H21 H 0 -2.596 11.274 8.368 26 M_PEM_00001 H31 H 0 -4.890 11.458 7.948 27 M_PEM_00001 H51 H 0 -4.268 10.368 4.106 28 M_PEM_00001 HC6 H 0 -1.971 10.238 4.512 29 M_PEM_00001 HN1 H 0 -0.629 10.506 8.510 30 M_PEM_00001 HC81 H 0 1.671 11.534 7.931 31 M_PEM_00001 HC82 H 0 1.811 9.948 7.732 32 M_PEM_00001 HC91 H 0 1.366 9.552 9.977 33 M_PEM_00001 HC92 H 0 0.949 11.080 10.215 34 M_PEM_00001 H11 H 0 5.888 9.423 10.787 35 M_PEM_00001 H12 H 0 3.705 8.920 10.101 36 M_PEM_00001 H14 H 0 2.765 12.812 10.176 37 M_PEM_00001 H15 H 0 4.919 13.335 10.872 38 M_PEM_00001 H171 H 0 6.140 10.072 13.190 39 M_PEM_00001 H172 H 0 7.483 10.158 14.056 40 M_PEM_00001 H173 H 0 6.540 11.444 13.910 41 M_PEM_00001 H181 H 0 9.279 12.270 11.781 42 M_PEM_00001 H182 H 0 9.419 11.530 13.192 43 M_PEM_00001 H183 H 0 8.447 12.793 13.044 44 M_PEM_00001 HO3 H 0 8.951 8.230 11.769 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PEM_00001 C1 C2 SING 1 M_PEM_00001 C1 C6 DOUB 2 M_PEM_00001 C1 C7 SING 3 M_PEM_00001 C2 C3 DOUB 4 M_PEM_00001 C2 H21 SING 5 M_PEM_00001 C3 C4 SING 6 M_PEM_00001 C3 H31 SING 7 M_PEM_00001 C4 C5 DOUB 8 M_PEM_00001 C4 CL SING 9 M_PEM_00001 C5 C6 SING 10 M_PEM_00001 C5 H51 SING 11 M_PEM_00001 C6 HC6 SING 12 M_PEM_00001 C7 O1 DOUB 13 M_PEM_00001 C7 N1 SING 14 M_PEM_00001 N1 C8 SING 15 M_PEM_00001 N1 HN1 SING 16 M_PEM_00001 C8 C9 SING 17 M_PEM_00001 C8 HC81 SING 18 M_PEM_00001 C8 HC82 SING 19 M_PEM_00001 C9 C13 SING 20 M_PEM_00001 C9 HC91 SING 21 M_PEM_00001 C9 HC92 SING 22 M_PEM_00001 C10 C11 SING 23 M_PEM_00001 C10 C15 DOUB 24 M_PEM_00001 C10 O2 SING 25 M_PEM_00001 C11 C12 DOUB 26 M_PEM_00001 C11 H11 SING 27 M_PEM_00001 C12 C13 SING 28 M_PEM_00001 C12 H12 SING 29 M_PEM_00001 C13 C14 DOUB 30 M_PEM_00001 C14 C15 SING 31 M_PEM_00001 C14 H14 SING 32 M_PEM_00001 C15 H15 SING 33 M_PEM_00001 O2 C16 SING 34 M_PEM_00001 C16 C17 SING 35 M_PEM_00001 C16 C18 SING 36 M_PEM_00001 C16 C19 SING 37 M_PEM_00001 C17 H171 SING 38 M_PEM_00001 C17 H172 SING 39 M_PEM_00001 C17 H173 SING 40 M_PEM_00001 C18 H181 SING 41 M_PEM_00001 C18 H182 SING 42 M_PEM_00001 C18 H183 SING 43 M_PEM_00001 C19 O3 SING 44 M_PEM_00001 C19 O4 DOUB 45 M_PEM_00001 O3 HO3 SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PEM_00001 SMILES 'CC(C)(C(=O)O)Oc1ccc(cc1)CCNC(=O)c2ccc(cc2)Cl' M_PEM_00001 SMILES_CANONICAL 'CC(C)(C(=O)O)Oc1ccc(cc1)CCNC(=O)c2ccc(cc2)Cl' M_PEM_00001 InChI ;InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) ; M_PEM_00001 InChIKey IIBYAHWJQTYFKB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PEM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PEO_00001 # _pdbx_chem_comp_model.id M_PEO_00001 _pdbx_chem_comp_model.comp_id PEO # _pdbx_chem_comp_model_reference.model_id M_PEO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MUXHIX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PEO_00001 experiment_temperature 173.0 M_PEO_00001 publication_doi 10.1002/chem.201000219 M_PEO_00001 r_factor 2.46 M_PEO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PEO_00001 O1 O 0 1.636 2.546 6.947 1 M_PEO_00001 O2 O 0 2.551 3.130 5.975 2 M_PEO_00001 HO1 H 0 1.636 3.197 7.590 3 M_PEO_00001 HO2 H 0 3.279 2.709 6.234 4 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PEO_00001 O1 O2 SING 1 M_PEO_00001 O1 HO1 SING 2 M_PEO_00001 O2 HO2 SING 3 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PEO_00001 SMILES OO M_PEO_00001 SMILES_CANONICAL OO M_PEO_00001 InChI InChI=1S/H2O2/c1-2/h1-2H M_PEO_00001 InChIKey MHAJPDPJQMAIIY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PEO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PEP_00001 # _pdbx_chem_comp_model.id M_PEP_00001 _pdbx_chem_comp_model.comp_id PEP # _pdbx_chem_comp_model_reference.model_id M_PEP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VENWUG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PEP_00001 experiment_temperature 295.0 M_PEP_00001 publication_doi '10.1016/0008-6215(89)85006-2' M_PEP_00001 r_factor 3.18 M_PEP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PEP_00001 C1 C 0 1.233 -0.929 1.408 1 M_PEP_00001 O1 O 0 2.430 -1.059 1.246 2 M_PEP_00001 "O2'" O 0 0.315 -1.537 0.698 3 M_PEP_00001 C2 C 0 0.666 -0.043 2.454 4 M_PEP_00001 C3 C 0 -0.611 0.192 2.625 5 M_PEP_00001 O2 O 0 1.662 0.587 3.209 6 M_PEP_00001 P P 0 1.850 0.285 4.746 7 M_PEP_00001 O1P O 0 2.099 -1.165 4.999 8 M_PEP_00001 O2P O 0 3.093 1.104 5.118 9 M_PEP_00001 O3P O 0 0.590 0.852 5.408 10 M_PEP_00001 HO2 H 0 0.742 -2.059 0.001 11 M_PEP_00001 H31 H 0 -1.337 -0.294 1.989 12 M_PEP_00001 H32 H 0 -0.945 0.827 3.432 13 M_PEP_00001 HOP2 H 0 2.930 2.053 5.238 14 M_PEP_00001 HOP3 H 0 0.376 0.600 6.320 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PEP_00001 C1 O1 DOUB 1 M_PEP_00001 C1 "O2'" SING 2 M_PEP_00001 C1 C2 SING 3 M_PEP_00001 "O2'" HO2 SING 4 M_PEP_00001 C2 C3 DOUB 5 M_PEP_00001 C2 O2 SING 6 M_PEP_00001 C3 H31 SING 7 M_PEP_00001 C3 H32 SING 8 M_PEP_00001 O2 P SING 9 M_PEP_00001 P O1P DOUB 10 M_PEP_00001 P O2P SING 11 M_PEP_00001 P O3P SING 12 M_PEP_00001 O2P HOP2 SING 13 M_PEP_00001 O3P HOP3 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PEP_00001 SMILES 'C=C(C(=O)O)OP(=O)(O)O' M_PEP_00001 SMILES_CANONICAL 'C=C(C(=O)O)OP(=O)(O)O' M_PEP_00001 InChI 'InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)' M_PEP_00001 InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PEP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PER_00001 # _pdbx_chem_comp_model.id M_PER_00001 _pdbx_chem_comp_model.comp_id PER # _pdbx_chem_comp_model_reference.model_id M_PER_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FUMCEW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PER_00001 experiment_temperature 123.0 M_PER_00001 publication_doi 10.1246/cl.2010.136 M_PER_00001 r_factor 2.58 M_PER_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PER_00001 O1 O -1 1.542 10.579 6.682 1 M_PER_00001 O2 O -1 0.837 9.468 7.388 2 # _pdbx_chem_comp_model_bond.model_id M_PER_00001 _pdbx_chem_comp_model_bond.atom_id_1 O1 _pdbx_chem_comp_model_bond.atom_id_2 O2 _pdbx_chem_comp_model_bond.value_order SING _pdbx_chem_comp_model_bond.ordinal_id 1 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PER_00001 SMILES '[O-][O-]' M_PER_00001 SMILES_CANONICAL '[O-][O-]' M_PER_00001 InChI InChI=1S/O2/c1-2/q-2 M_PER_00001 InChIKey ANAIPYUSIMHBEL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PER_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PEY_00001 # _pdbx_chem_comp_model.id M_PEY_00001 _pdbx_chem_comp_model.comp_id PEY # _pdbx_chem_comp_model_reference.model_id M_PEY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FOZHAD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PEY_00001 experiment_temperature 120.0 M_PEY_00001 publication_doi None M_PEY_00001 r_factor 3.2 M_PEY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PEY_00001 C1 C 0 8.444 2.630 4.928 1 M_PEY_00001 C2 C 0 9.694 2.190 4.531 2 M_PEY_00001 C3 C 0 9.990 2.012 3.165 3 M_PEY_00001 C4 C 0 9.034 2.258 2.218 4 M_PEY_00001 C5 C 0 7.740 2.713 2.598 5 M_PEY_00001 C6 C 0 7.431 2.902 3.974 6 M_PEY_00001 C7 C 0 6.092 3.352 4.348 7 M_PEY_00001 C8 C 0 5.142 3.589 3.319 8 M_PEY_00001 C9 C 0 5.493 3.391 1.942 9 M_PEY_00001 C10 C 0 6.734 2.969 1.599 10 M_PEY_00001 C11 C 0 5.709 3.572 5.689 11 M_PEY_00001 C12 C 0 4.430 4.001 5.997 12 M_PEY_00001 C13 C 0 3.496 4.234 4.982 13 M_PEY_00001 C14 C 0 3.841 4.039 3.670 14 M_PEY_00001 H1 H 0 8.231 2.698 5.931 15 M_PEY_00001 H2 H 0 10.368 1.985 5.224 16 M_PEY_00001 H3 H 0 10.880 1.801 2.944 17 M_PEY_00001 H4 H 0 9.218 1.928 1.198 18 M_PEY_00001 H9 H 0 4.755 3.461 1.227 19 M_PEY_00001 H10 H 0 7.127 2.783 0.635 20 M_PEY_00001 H11 H 0 6.166 3.489 6.552 21 M_PEY_00001 H12 H 0 4.118 4.450 6.912 22 M_PEY_00001 H13 H 0 2.621 4.478 5.238 23 M_PEY_00001 H14 H 0 3.228 4.217 2.915 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PEY_00001 C1 C2 SING 1 M_PEY_00001 C1 C6 DOUB 2 M_PEY_00001 C1 H1 SING 3 M_PEY_00001 C2 C3 DOUB 4 M_PEY_00001 C2 H2 SING 5 M_PEY_00001 C3 C4 SING 6 M_PEY_00001 C3 H3 SING 7 M_PEY_00001 C4 C5 DOUB 8 M_PEY_00001 C4 H4 SING 9 M_PEY_00001 C5 C6 SING 10 M_PEY_00001 C5 C10 SING 11 M_PEY_00001 C6 C7 SING 12 M_PEY_00001 C7 C8 SING 13 M_PEY_00001 C7 C11 DOUB 14 M_PEY_00001 C8 C9 SING 15 M_PEY_00001 C8 C14 DOUB 16 M_PEY_00001 C9 C10 DOUB 17 M_PEY_00001 C9 H9 SING 18 M_PEY_00001 C10 H10 SING 19 M_PEY_00001 C11 C12 SING 20 M_PEY_00001 C11 H11 SING 21 M_PEY_00001 C12 C13 DOUB 22 M_PEY_00001 C12 H12 SING 23 M_PEY_00001 C13 C14 SING 24 M_PEY_00001 C13 H13 SING 25 M_PEY_00001 C14 H14 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PEY_00001 SMILES 'c1ccc2c(c1)ccc3c2cccc3' M_PEY_00001 SMILES_CANONICAL 'c1ccc2c(c1)ccc3c2cccc3' M_PEY_00001 InChI 'InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H' M_PEY_00001 InChIKey YNPNZTXNASCQKK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PEY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PFL_00001 # _pdbx_chem_comp_model.id M_PFL_00001 _pdbx_chem_comp_model.comp_id PFL # _pdbx_chem_comp_model_reference.model_id M_PFL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ICEYEV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PFL_00001 experiment_temperature 168.0 M_PFL_00001 publication_doi 10.1021/cm0493997 M_PFL_00001 r_factor 4.05 M_PFL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PFL_00001 O1 O 0 8.016 5.934 17.846 1 M_PFL_00001 C1 C 0 7.024 6.442 17.051 2 M_PFL_00001 C2 C 0 6.288 7.578 17.374 3 M_PFL_00001 C6 C 0 6.792 5.703 15.875 4 M_PFL_00001 C3 C 0 5.259 7.926 16.504 5 M_PFL_00001 C7 C 0 6.562 8.365 18.634 6 M_PFL_00001 C4 C 0 4.989 7.210 15.353 7 M_PFL_00001 C5 C 0 5.764 6.124 15.038 8 M_PFL_00001 C10 C 0 7.630 4.480 15.563 9 M_PFL_00001 C8 C 0 5.765 7.806 19.799 10 M_PFL_00001 C9 C 0 6.278 9.867 18.492 11 M_PFL_00001 C11 C 0 7.836 4.226 14.077 12 M_PFL_00001 C12 C 0 7.039 3.259 16.268 13 M_PFL_00001 HO1 H 0 8.104 6.418 18.527 14 M_PFL_00001 HC3 H 0 4.720 8.683 16.709 15 M_PFL_00001 HC7 H 0 7.532 8.259 18.853 16 M_PFL_00001 HC4 H 0 4.273 7.470 14.785 17 M_PFL_00001 HC5 H 0 5.596 5.650 14.233 18 M_PFL_00001 H10 H 0 8.535 4.638 15.961 19 M_PFL_00001 H81 H 0 6.025 8.269 20.624 20 M_PFL_00001 H82 H 0 4.809 7.942 19.637 21 M_PFL_00001 H83 H 0 5.948 6.847 19.891 22 M_PFL_00001 H91 H 0 6.792 10.226 17.740 23 M_PFL_00001 H92 H 0 6.538 10.328 19.318 24 M_PFL_00001 H93 H 0 5.321 10.005 18.329 25 M_PFL_00001 H111 H 0 8.211 5.029 13.657 26 M_PFL_00001 H112 H 0 6.976 4.012 13.661 27 M_PFL_00001 H113 H 0 8.454 3.476 13.955 28 M_PFL_00001 H121 H 0 6.172 3.040 15.869 29 M_PFL_00001 H122 H 0 7.648 2.497 16.163 30 M_PFL_00001 H123 H 0 6.921 3.456 17.221 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PFL_00001 O1 C1 SING 1 M_PFL_00001 O1 HO1 SING 2 M_PFL_00001 C1 C2 DOUB 3 M_PFL_00001 C1 C6 SING 4 M_PFL_00001 C2 C3 SING 5 M_PFL_00001 C2 C7 SING 6 M_PFL_00001 C6 C5 DOUB 7 M_PFL_00001 C6 C10 SING 8 M_PFL_00001 C3 C4 DOUB 9 M_PFL_00001 C3 HC3 SING 10 M_PFL_00001 C7 C8 SING 11 M_PFL_00001 C7 C9 SING 12 M_PFL_00001 C7 HC7 SING 13 M_PFL_00001 C4 C5 SING 14 M_PFL_00001 C4 HC4 SING 15 M_PFL_00001 C5 HC5 SING 16 M_PFL_00001 C10 C11 SING 17 M_PFL_00001 C10 C12 SING 18 M_PFL_00001 C10 H10 SING 19 M_PFL_00001 C8 H81 SING 20 M_PFL_00001 C8 H82 SING 21 M_PFL_00001 C8 H83 SING 22 M_PFL_00001 C9 H91 SING 23 M_PFL_00001 C9 H92 SING 24 M_PFL_00001 C9 H93 SING 25 M_PFL_00001 C11 H111 SING 26 M_PFL_00001 C11 H112 SING 27 M_PFL_00001 C11 H113 SING 28 M_PFL_00001 C12 H121 SING 29 M_PFL_00001 C12 H122 SING 30 M_PFL_00001 C12 H123 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PFL_00001 SMILES 'CC(C)c1cccc(c1O)C(C)C' M_PFL_00001 SMILES_CANONICAL 'CC(C)c1cccc(c1O)C(C)C' M_PFL_00001 InChI 'InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3' M_PFL_00001 InChIKey OLBCVFGFOZPWHH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PFL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PFN_00001 # _pdbx_chem_comp_model.id M_PFN_00001 _pdbx_chem_comp_model.comp_id PFN # _pdbx_chem_comp_model_reference.model_id M_PFN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GETPAW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PFN_00001 experiment_temperature 138.0 M_PFN_00001 publication_doi 10.1021/ja00221a044 M_PFN_00001 r_factor 8.1 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PFN_00001 CAL C 0 -1.127 16.219 0.456 1 M_PFN_00001 CAJ C 0 -1.716 15.158 1.149 2 M_PFN_00001 CAP C 0 -1.069 13.975 1.255 3 M_PFN_00001 CAI C 0 0.208 13.785 0.671 4 M_PFN_00001 CAK C 0 0.819 14.834 0.060 5 M_PFN_00001 CAR C 0 0.159 16.046 -0.090 6 M_PFN_00001 OAN O 0 0.805 17.078 -0.752 7 M_PFN_00001 CAO C 0 1.086 22.054 0.340 8 M_PFN_00001 OAB O 0 1.535 22.811 -0.665 9 M_PFN_00001 OAA O 0 1.794 21.740 1.295 10 M_PFN_00001 CAM C 0 -0.968 21.566 1.622 11 M_PFN_00001 CAH C 0 -0.816 18.188 -2.164 12 M_PFN_00001 CAF C 0 -1.574 19.328 -2.419 13 M_PFN_00001 C2 C 0 0.026 18.237 -1.061 14 M_PFN_00001 CAD C 0 -1.452 20.495 -1.667 15 M_PFN_00001 C13 C 0 -0.394 21.763 0.278 16 M_PFN_00001 CAE C 0 -0.539 20.511 -0.584 17 M_PFN_00001 CAG C 0 0.209 19.348 -0.298 18 M_PFN_00001 HAK H 0 2.013 14.638 -0.061 19 M_PFN_00001 HAI H 0 0.609 12.794 0.670 20 M_PFN_00001 HAP H 0 -1.675 13.007 1.883 21 M_PFN_00001 HAJ H 0 -2.563 15.278 1.360 22 M_PFN_00001 HAL H 0 -1.408 17.431 0.342 23 M_PFN_00001 HAA H 0 2.660 22.114 1.185 24 M_PFN_00001 H13 H 0 -0.904 22.599 -0.221 25 M_PFN_00001 HAM1 H 0 -0.819 22.476 2.220 26 M_PFN_00001 HAM2 H 0 -0.468 20.718 2.113 27 M_PFN_00001 HAM3 H 0 -2.044 21.357 1.534 28 M_PFN_00001 HAG H 0 1.035 19.150 0.012 29 M_PFN_00001 HAD H 0 -1.819 21.424 -1.497 30 M_PFN_00001 HAF H 0 -2.335 19.360 -3.440 31 M_PFN_00001 HAH H 0 -0.850 17.290 -2.803 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PFN_00001 CAK CAI DOUB 1 M_PFN_00001 CAK CAR SING 2 M_PFN_00001 CAI CAP SING 3 M_PFN_00001 CAP CAJ DOUB 4 M_PFN_00001 CAJ CAL SING 5 M_PFN_00001 CAL CAR DOUB 6 M_PFN_00001 CAR OAN SING 7 M_PFN_00001 OAN C2 SING 8 M_PFN_00001 CAO OAB DOUB 9 M_PFN_00001 CAO OAA SING 10 M_PFN_00001 CAO C13 SING 11 M_PFN_00001 CAM C13 SING 12 M_PFN_00001 CAG CAE SING 13 M_PFN_00001 CAG C2 DOUB 14 M_PFN_00001 CAE CAD DOUB 15 M_PFN_00001 CAE C13 SING 16 M_PFN_00001 CAD CAF SING 17 M_PFN_00001 CAF CAH DOUB 18 M_PFN_00001 CAH C2 SING 19 M_PFN_00001 CAK HAK SING 20 M_PFN_00001 CAI HAI SING 21 M_PFN_00001 CAP HAP SING 22 M_PFN_00001 CAJ HAJ SING 23 M_PFN_00001 CAL HAL SING 24 M_PFN_00001 OAA HAA SING 25 M_PFN_00001 C13 H13 SING 26 M_PFN_00001 CAM HAM1 SING 27 M_PFN_00001 CAM HAM2 SING 28 M_PFN_00001 CAM HAM3 SING 29 M_PFN_00001 CAG HAG SING 30 M_PFN_00001 CAD HAD SING 31 M_PFN_00001 CAF HAF SING 32 M_PFN_00001 CAH HAH SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PFN_00001 SMILES 'CC(c1cccc(c1)Oc2ccccc2)C(=O)O' M_PFN_00001 SMILES_CANONICAL 'C[C@H](c1cccc(c1)Oc2ccccc2)C(=O)O' M_PFN_00001 InChI ;InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/t11-/m1/s1 ; M_PFN_00001 InChIKey RDJGLLICXDHJDY-LLVKDONJSA-N # _pdbx_chem_comp_model_audit.model_id M_PFN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PG4_00001 # _pdbx_chem_comp_model.id M_PG4_00001 _pdbx_chem_comp_model.comp_id PG4 # _pdbx_chem_comp_model_reference.model_id M_PG4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OBEQIV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PG4_00001 experiment_temperature 256.0 M_PG4_00001 publication_doi 10.1023/A:1007931314609 M_PG4_00001 r_factor 3.7 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PG4_00001 O1 O 0 4.565 13.991 9.516 1 M_PG4_00001 C1 C 0 4.602 13.229 8.335 2 M_PG4_00001 C2 C 0 4.992 14.062 7.140 3 M_PG4_00001 O2 O 0 6.212 14.772 7.356 4 M_PG4_00001 C3 C 0 7.394 13.950 7.395 5 M_PG4_00001 C4 C 0 8.229 14.378 8.560 6 M_PG4_00001 O3 O 0 7.529 14.078 9.766 7 M_PG4_00001 C5 C 0 8.016 14.832 10.861 8 M_PG4_00001 C6 C 0 7.367 14.355 12.112 9 M_PG4_00001 O4 O 0 5.965 14.513 11.973 10 M_PG4_00001 C7 C 0 5.231 14.062 13.099 11 M_PG4_00001 C8 C 0 3.774 14.217 12.798 12 M_PG4_00001 O5 O 0 3.323 13.341 11.779 13 M_PG4_00001 HO1 H 0 4.316 13.435 10.245 14 M_PG4_00001 H11 H 0 3.606 12.798 8.158 15 M_PG4_00001 H12 H 0 5.335 12.418 8.458 16 M_PG4_00001 H21 H 0 4.191 14.788 6.937 17 M_PG4_00001 H22 H 0 5.116 13.400 6.271 18 M_PG4_00001 H31 H 0 7.964 14.075 6.463 19 M_PG4_00001 H32 H 0 7.108 12.894 7.512 20 M_PG4_00001 H41 H 0 9.188 13.839 8.545 21 M_PG4_00001 H42 H 0 8.416 15.460 8.502 22 M_PG4_00001 H51 H 0 9.106 14.705 10.940 23 M_PG4_00001 H52 H 0 7.782 15.896 10.707 24 M_PG4_00001 H61 H 0 7.726 14.948 12.967 25 M_PG4_00001 H62 H 0 7.608 13.295 12.275 26 M_PG4_00001 H71 H 0 5.494 14.664 13.981 27 M_PG4_00001 H72 H 0 5.460 13.005 13.294 28 M_PG4_00001 H81 H 0 3.204 14.010 13.715 29 M_PG4_00001 H82 H 0 3.591 15.252 12.477 30 M_PG4_00001 HO5 H 0 2.395 13.481 11.629 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PG4_00001 O1 C1 SING 1 M_PG4_00001 O1 HO1 SING 2 M_PG4_00001 C1 C2 SING 3 M_PG4_00001 C1 H11 SING 4 M_PG4_00001 C1 H12 SING 5 M_PG4_00001 C2 O2 SING 6 M_PG4_00001 C2 H21 SING 7 M_PG4_00001 C2 H22 SING 8 M_PG4_00001 O2 C3 SING 9 M_PG4_00001 C3 C4 SING 10 M_PG4_00001 C3 H31 SING 11 M_PG4_00001 C3 H32 SING 12 M_PG4_00001 C4 O3 SING 13 M_PG4_00001 C4 H41 SING 14 M_PG4_00001 C4 H42 SING 15 M_PG4_00001 O3 C5 SING 16 M_PG4_00001 C5 C6 SING 17 M_PG4_00001 C5 H51 SING 18 M_PG4_00001 C5 H52 SING 19 M_PG4_00001 C6 O4 SING 20 M_PG4_00001 C6 H61 SING 21 M_PG4_00001 C6 H62 SING 22 M_PG4_00001 O4 C7 SING 23 M_PG4_00001 C7 C8 SING 24 M_PG4_00001 C7 H71 SING 25 M_PG4_00001 C7 H72 SING 26 M_PG4_00001 C8 O5 SING 27 M_PG4_00001 C8 H81 SING 28 M_PG4_00001 C8 H82 SING 29 M_PG4_00001 O5 HO5 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PG4_00001 SMILES 'C(COCCOCCOCCO)O' M_PG4_00001 SMILES_CANONICAL 'C(COCCOCCOCCO)O' M_PG4_00001 InChI InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 M_PG4_00001 InChIKey UWHCKJMYHZGTIT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PG4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PG5_00001 # _pdbx_chem_comp_model.id M_PG5_00001 _pdbx_chem_comp_model.comp_id PG5 # _pdbx_chem_comp_model_reference.model_id M_PG5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SIFZIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PG5_00001 experiment_temperature 295.0 M_PG5_00001 publication_doi None M_PG5_00001 r_factor 4.65 M_PG5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PG5_00001 C1 C 0 -1.742 7.027 7.555 1 M_PG5_00001 O1 O 0 -2.044 5.695 7.373 2 M_PG5_00001 C2 C 0 -3.351 5.309 7.910 3 M_PG5_00001 C3 C 0 -3.419 3.828 7.938 4 M_PG5_00001 O2 O 0 -2.540 3.369 8.908 5 M_PG5_00001 C4 C 0 -2.263 1.967 8.856 6 M_PG5_00001 C5 C 0 -1.202 1.655 9.766 7 M_PG5_00001 O3 O 0 -0.067 2.397 9.366 8 M_PG5_00001 C6 C 0 1.038 2.341 10.272 9 M_PG5_00001 C7 C 0 2.042 3.354 9.892 10 M_PG5_00001 O4 O 0 1.498 4.631 10.170 11 M_PG5_00001 C8 C 0 2.292 5.668 9.663 12 M_PG5_00001 H11 H 0 -2.151 7.340 8.366 13 M_PG5_00001 H12 H 0 -0.789 7.134 7.616 14 M_PG5_00001 H13 H 0 -2.073 7.536 6.812 15 M_PG5_00001 H21 H 0 -4.059 5.663 7.352 16 M_PG5_00001 H22 H 0 -3.462 5.663 8.807 17 M_PG5_00001 H31 H 0 -4.322 3.539 8.146 18 M_PG5_00001 H32 H 0 -3.174 3.467 7.072 19 M_PG5_00001 H41 H 0 -3.058 1.466 9.094 20 M_PG5_00001 H42 H 0 -2.005 1.718 7.954 21 M_PG5_00001 H51 H 0 -1.009 0.705 9.743 22 M_PG5_00001 H52 H 0 -1.456 1.894 10.672 23 M_PG5_00001 H61 H 0 0.730 2.507 11.176 24 M_PG5_00001 H62 H 0 1.438 1.456 10.246 25 M_PG5_00001 H71 H 0 2.859 3.222 10.398 26 M_PG5_00001 H72 H 0 2.251 3.279 8.947 27 M_PG5_00001 H81 H 0 2.094 6.483 10.136 28 M_PG5_00001 H82 H 0 2.103 5.789 8.729 29 M_PG5_00001 H83 H 0 3.217 5.449 9.779 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PG5_00001 C1 O1 SING 1 M_PG5_00001 C1 H11 SING 2 M_PG5_00001 C1 H12 SING 3 M_PG5_00001 C1 H13 SING 4 M_PG5_00001 O1 C2 SING 5 M_PG5_00001 C2 C3 SING 6 M_PG5_00001 C2 H21 SING 7 M_PG5_00001 C2 H22 SING 8 M_PG5_00001 C3 O2 SING 9 M_PG5_00001 C3 H31 SING 10 M_PG5_00001 C3 H32 SING 11 M_PG5_00001 O2 C4 SING 12 M_PG5_00001 C4 C5 SING 13 M_PG5_00001 C4 H41 SING 14 M_PG5_00001 C4 H42 SING 15 M_PG5_00001 C5 O3 SING 16 M_PG5_00001 C5 H51 SING 17 M_PG5_00001 C5 H52 SING 18 M_PG5_00001 O3 C6 SING 19 M_PG5_00001 C6 C7 SING 20 M_PG5_00001 C6 H61 SING 21 M_PG5_00001 C6 H62 SING 22 M_PG5_00001 C7 O4 SING 23 M_PG5_00001 C7 H71 SING 24 M_PG5_00001 C7 H72 SING 25 M_PG5_00001 O4 C8 SING 26 M_PG5_00001 C8 H81 SING 27 M_PG5_00001 C8 H82 SING 28 M_PG5_00001 C8 H83 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PG5_00001 SMILES COCCOCCOCCOC M_PG5_00001 SMILES_CANONICAL COCCOCCOCCOC M_PG5_00001 InChI InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3 M_PG5_00001 InChIKey YFNKIDBQEZZDLK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PG5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PG6_00001 # _pdbx_chem_comp_model.id M_PG6_00001 _pdbx_chem_comp_model.comp_id PG6 # _pdbx_chem_comp_model_reference.model_id M_PG6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YAXCEF01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PG6_00001 experiment_temperature 177.0 M_PG6_00001 publication_doi 10.1007/BF01182526 M_PG6_00001 r_factor 4.5 M_PG6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PG6_00001 C1 C 0 6.265 1.529 7.867 1 M_PG6_00001 O1 O 0 6.502 2.783 7.235 2 M_PG6_00001 C2 C 0 7.185 2.606 6.003 3 M_PG6_00001 C3 C 0 7.441 3.941 5.376 4 M_PG6_00001 O2 O 0 6.181 4.541 5.098 5 M_PG6_00001 C4 C 0 6.324 5.817 4.497 6 M_PG6_00001 C5 C 0 4.964 6.342 4.187 7 M_PG6_00001 O3 O 0 4.257 6.601 5.394 8 M_PG6_00001 C6 C 0 2.975 7.158 5.133 9 M_PG6_00001 C7 C 0 2.356 7.653 6.403 10 M_PG6_00001 O4 O 0 3.003 8.849 6.834 11 M_PG6_00001 C8 C 0 2.470 9.264 8.095 12 M_PG6_00001 C9 C 0 3.128 10.530 8.548 13 M_PG6_00001 O5 O 0 2.903 11.536 7.579 14 M_PG6_00001 C10 C 0 3.427 12.791 8.004 15 M_PG6_00001 C11 C 0 3.404 13.730 6.834 16 M_PG6_00001 O6 O 0 4.289 13.234 5.822 17 M_PG6_00001 C12 C 0 4.469 14.173 4.767 18 M_PG6_00001 H11 H 0 5.805 1.670 8.685 19 M_PG6_00001 H12 H 0 5.740 0.981 7.296 20 M_PG6_00001 H13 H 0 7.096 1.102 8.040 21 M_PG6_00001 H21 H 0 8.014 2.166 6.162 22 M_PG6_00001 H22 H 0 6.655 2.077 5.420 23 M_PG6_00001 H31 H 0 7.931 3.830 4.570 24 M_PG6_00001 H32 H 0 7.935 4.490 5.974 25 M_PG6_00001 H41 H 0 6.828 5.739 3.694 26 M_PG6_00001 H42 H 0 6.767 6.407 5.092 27 M_PG6_00001 H51 H 0 5.043 7.146 3.687 28 M_PG6_00001 H52 H 0 4.487 5.697 3.674 29 M_PG6_00001 H61 H 0 3.066 7.882 4.525 30 M_PG6_00001 H62 H 0 2.417 6.491 4.752 31 M_PG6_00001 H71 H 0 2.444 6.989 7.075 32 M_PG6_00001 H72 H 0 1.435 7.832 6.252 33 M_PG6_00001 H81 H 0 2.621 8.583 8.739 34 M_PG6_00001 H82 H 0 1.535 9.413 8.007 35 M_PG6_00001 H91 H 0 2.760 10.801 9.381 36 M_PG6_00001 H92 H 0 4.062 10.385 8.648 37 M_PG6_00001 H101 H 0 2.895 13.142 8.707 38 M_PG6_00001 H102 H 0 4.321 12.679 8.309 39 M_PG6_00001 H111 H 0 3.691 14.592 7.111 40 M_PG6_00001 H112 H 0 2.523 13.785 6.486 41 M_PG6_00001 H121 H 0 5.057 13.811 4.118 42 M_PG6_00001 H122 H 0 3.627 14.362 4.365 43 M_PG6_00001 H123 H 0 4.837 14.976 5.119 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PG6_00001 C1 O1 SING 1 M_PG6_00001 C1 H11 SING 2 M_PG6_00001 C1 H12 SING 3 M_PG6_00001 C1 H13 SING 4 M_PG6_00001 O1 C2 SING 5 M_PG6_00001 C2 C3 SING 6 M_PG6_00001 C2 H21 SING 7 M_PG6_00001 C2 H22 SING 8 M_PG6_00001 C3 O2 SING 9 M_PG6_00001 C3 H31 SING 10 M_PG6_00001 C3 H32 SING 11 M_PG6_00001 O2 C4 SING 12 M_PG6_00001 C4 C5 SING 13 M_PG6_00001 C4 H41 SING 14 M_PG6_00001 C4 H42 SING 15 M_PG6_00001 C5 O3 SING 16 M_PG6_00001 C5 H51 SING 17 M_PG6_00001 C5 H52 SING 18 M_PG6_00001 O3 C6 SING 19 M_PG6_00001 C6 C7 SING 20 M_PG6_00001 C6 H61 SING 21 M_PG6_00001 C6 H62 SING 22 M_PG6_00001 C7 O4 SING 23 M_PG6_00001 C7 H71 SING 24 M_PG6_00001 C7 H72 SING 25 M_PG6_00001 O4 C8 SING 26 M_PG6_00001 C8 C9 SING 27 M_PG6_00001 C8 H81 SING 28 M_PG6_00001 C8 H82 SING 29 M_PG6_00001 C9 O5 SING 30 M_PG6_00001 C9 H91 SING 31 M_PG6_00001 C9 H92 SING 32 M_PG6_00001 O5 C10 SING 33 M_PG6_00001 C10 C11 SING 34 M_PG6_00001 C10 H101 SING 35 M_PG6_00001 C10 H102 SING 36 M_PG6_00001 C11 O6 SING 37 M_PG6_00001 C11 H111 SING 38 M_PG6_00001 C11 H112 SING 39 M_PG6_00001 O6 C12 SING 40 M_PG6_00001 C12 H121 SING 41 M_PG6_00001 C12 H122 SING 42 M_PG6_00001 C12 H123 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PG6_00001 SMILES COCCOCCOCCOCCOCCOC M_PG6_00001 SMILES_CANONICAL COCCOCCOCCOCCOCCOC M_PG6_00001 InChI InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3 M_PG6_00001 InChIKey DMDPGPKXQDIQQG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PG6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PGA_00001 # _pdbx_chem_comp_model.id M_PGA_00001 _pdbx_chem_comp_model.comp_id PGA # _pdbx_chem_comp_model_reference.model_id M_PGA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LABDEX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PGA_00001 experiment_temperature 295.0 M_PGA_00001 publication_doi 10.1107/S0108270192010758 M_PGA_00001 r_factor 2.5 M_PGA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PGA_00001 P P 0 1.514 0.057 1.877 1 M_PGA_00001 O1P O 0 2.405 0.824 2.912 2 M_PGA_00001 O2P O 0 0.610 -0.822 2.662 3 M_PGA_00001 O3P O 0 0.783 1.067 0.970 4 M_PGA_00001 O4P O 0 2.536 -0.667 0.980 5 M_PGA_00001 C2 C 0 3.609 1.493 2.557 6 M_PGA_00001 C1 C 0 4.795 0.757 3.107 7 M_PGA_00001 O1 O 0 4.697 -0.250 3.780 8 M_PGA_00001 O2 O 0 5.919 1.340 2.800 9 M_PGA_00001 HOP3 H 0 -0.076 1.334 1.227 10 M_PGA_00001 HOP4 H 0 2.254 -0.965 0.317 11 M_PGA_00001 H21 H 0 3.725 1.600 1.647 12 M_PGA_00001 H22 H 0 3.634 2.386 2.922 13 M_PGA_00001 HO2 H 0 6.578 0.960 3.231 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PGA_00001 P O1P SING 1 M_PGA_00001 P O2P DOUB 2 M_PGA_00001 P O3P SING 3 M_PGA_00001 P O4P SING 4 M_PGA_00001 O1P C2 SING 5 M_PGA_00001 O3P HOP3 SING 6 M_PGA_00001 O4P HOP4 SING 7 M_PGA_00001 C2 C1 SING 8 M_PGA_00001 C2 H21 SING 9 M_PGA_00001 C2 H22 SING 10 M_PGA_00001 C1 O1 DOUB 11 M_PGA_00001 C1 O2 SING 12 M_PGA_00001 O2 HO2 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PGA_00001 SMILES 'C(C(=O)O)OP(=O)(O)O' M_PGA_00001 SMILES_CANONICAL 'C(C(=O)O)OP(=O)(O)O' M_PGA_00001 InChI 'InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)' M_PGA_00001 InChIKey ASCFNMCAHFUBCO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PGA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PGE_00001 # _pdbx_chem_comp_model.id M_PGE_00001 _pdbx_chem_comp_model.comp_id PGE # _pdbx_chem_comp_model_reference.model_id M_PGE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KERSAD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PGE_00001 experiment_temperature 293.0 M_PGE_00001 publication_doi 10.1016/j.saa.2012.08.037 M_PGE_00001 r_factor 3.4 M_PGE_00001 all_atoms_have_sites Y M_PGE_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PGE_00001 C1 C 0 0.871 1.589 9.684 1 M_PGE_00001 O1 O 0 1.202 1.430 10.929 2 M_PGE_00001 C2 C 0 1.177 2.921 9.262 3 M_PGE_00001 O2 O 0 0.636 3.880 10.034 4 M_PGE_00001 C3 C 0 1.250 5.312 10.049 5 M_PGE_00001 C4 C 0 0.682 5.852 8.958 6 M_PGE_00001 O4 O 0 0.730 9.735 8.078 7 M_PGE_00001 C6 C 0 1.062 9.575 9.323 8 M_PGE_00001 C5 C 0 0.755 8.243 9.745 9 M_PGE_00001 O3 O 0 1.297 7.285 8.973 10 M_PGE_00001 H1 H 0 -0.078 1.423 9.576 11 M_PGE_00001 H12 H 0 1.354 0.953 9.135 12 M_PGE_00001 HO1 H 0 1.982 1.180 10.975 13 M_PGE_00001 H2 H 0 0.863 3.039 8.352 14 M_PGE_00001 H22 H 0 2.141 3.032 9.256 15 M_PGE_00001 H3 H 0 2.217 5.286 9.969 16 M_PGE_00001 H32 H 0 1.007 5.795 10.853 17 M_PGE_00001 H4 H 0 0.926 5.369 8.154 18 M_PGE_00001 H42 H 0 -0.285 5.878 9.038 19 M_PGE_00001 HO4 H 0 -0.049 9.985 8.032 20 M_PGE_00001 H6 H 0 0.578 10.212 9.872 21 M_PGE_00001 H62 H 0 2.011 9.741 9.431 22 M_PGE_00001 H5 H 0 -0.209 8.132 9.751 23 M_PGE_00001 H52 H 0 1.069 8.125 10.655 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PGE_00001 C1 O1 SING 1 M_PGE_00001 C1 C2 SING 2 M_PGE_00001 C1 H1 SING 3 M_PGE_00001 C1 H12 SING 4 M_PGE_00001 O1 HO1 SING 5 M_PGE_00001 C2 O2 SING 6 M_PGE_00001 C2 H2 SING 7 M_PGE_00001 C2 H22 SING 8 M_PGE_00001 O2 C3 SING 9 M_PGE_00001 C3 C4 SING 10 M_PGE_00001 C3 H3 SING 11 M_PGE_00001 C3 H32 SING 12 M_PGE_00001 C4 O3 SING 13 M_PGE_00001 C4 H4 SING 14 M_PGE_00001 C4 H42 SING 15 M_PGE_00001 O4 C6 SING 16 M_PGE_00001 O4 HO4 SING 17 M_PGE_00001 C6 C5 SING 18 M_PGE_00001 C6 H6 SING 19 M_PGE_00001 C6 H62 SING 20 M_PGE_00001 C5 O3 SING 21 M_PGE_00001 C5 H5 SING 22 M_PGE_00001 C5 H52 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PGE_00001 SMILES 'C(COCCOCCO)O' M_PGE_00001 SMILES_CANONICAL 'C(COCCOCCO)O' M_PGE_00001 InChI InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2 M_PGE_00001 InChIKey ZIBGPFATKBEMQZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PGE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PGO_00001 # _pdbx_chem_comp_model.id M_PGO_00001 _pdbx_chem_comp_model.comp_id PGO # _pdbx_chem_comp_model_reference.model_id M_PGO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CIMNUJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PGO_00001 experiment_temperature 298.0 M_PGO_00001 publication_doi None M_PGO_00001 r_factor 6.9 M_PGO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PGO_00001 C1 C 0 3.145 0.161 -4.911 1 M_PGO_00001 C2 C 0 1.862 -0.118 -4.299 2 M_PGO_00001 C3 C 0 0.727 -0.483 -5.252 3 M_PGO_00001 O1 O 0 4.179 0.470 -3.990 4 M_PGO_00001 O2 O 0 1.458 0.971 -3.467 5 M_PGO_00001 H11 H 0 3.447 -0.671 -5.588 6 M_PGO_00001 H12 H 0 3.000 1.034 -5.607 7 M_PGO_00001 H2 H 0 2.039 -1.036 -3.701 8 M_PGO_00001 H31 H 0 0.521 0.451 -5.864 9 M_PGO_00001 H32 H 0 -0.154 -0.699 -4.710 10 M_PGO_00001 H33 H 0 0.986 -1.248 -5.934 11 M_PGO_00001 HO1 H 0 4.736 -0.346 -3.817 12 M_PGO_00001 HO2 H 0 0.736 0.665 -2.841 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PGO_00001 C1 C2 SING 1 M_PGO_00001 C1 O1 SING 2 M_PGO_00001 C1 H11 SING 3 M_PGO_00001 C1 H12 SING 4 M_PGO_00001 C2 C3 SING 5 M_PGO_00001 C2 O2 SING 6 M_PGO_00001 C2 H2 SING 7 M_PGO_00001 C3 H31 SING 8 M_PGO_00001 C3 H32 SING 9 M_PGO_00001 C3 H33 SING 10 M_PGO_00001 O1 HO1 SING 11 M_PGO_00001 O2 HO2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PGO_00001 SMILES 'CC(CO)O' M_PGO_00001 SMILES_CANONICAL 'C[C@@H](CO)O' M_PGO_00001 InChI 'InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1' M_PGO_00001 InChIKey DNIAPMSPPWPWGF-VKHMYHEASA-N # _pdbx_chem_comp_model_audit.model_id M_PGO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PGR_00001 # _pdbx_chem_comp_model.id M_PGR_00001 _pdbx_chem_comp_model.comp_id PGR # _pdbx_chem_comp_model_reference.model_id M_PGR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ISEPEC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PGR_00001 experiment_temperature 291.0 M_PGR_00001 publication_doi None M_PGR_00001 r_factor 4.57 M_PGR_00001 all_atoms_have_sites Y M_PGR_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PGR_00001 C1 C 0 9.805 1.777 7.576 1 M_PGR_00001 C2 C 0 11.208 1.664 7.522 2 M_PGR_00001 C3 C 0 11.647 0.409 7.076 3 M_PGR_00001 O1 O 0 9.374 2.772 8.527 4 M_PGR_00001 O2 O 0 12.075 2.710 7.220 5 M_PGR_00001 H11 H 0 9.426 0.918 7.821 6 M_PGR_00001 H12 H 0 9.470 2.011 6.697 7 M_PGR_00001 H2 H 0 11.399 1.570 8.479 8 M_PGR_00001 H31 H 0 11.389 0.288 6.159 9 M_PGR_00001 H32 H 0 12.604 0.361 7.147 10 M_PGR_00001 H33 H 0 11.251 -0.278 7.614 11 M_PGR_00001 HO1 H 0 9.380 3.510 8.171 12 M_PGR_00001 HO2 H 0 11.863 3.376 7.649 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PGR_00001 C1 C2 SING 1 M_PGR_00001 C1 O1 SING 2 M_PGR_00001 C1 H11 SING 3 M_PGR_00001 C1 H12 SING 4 M_PGR_00001 C2 C3 SING 5 M_PGR_00001 C2 O2 SING 6 M_PGR_00001 C2 H2 SING 7 M_PGR_00001 C3 H31 SING 8 M_PGR_00001 C3 H32 SING 9 M_PGR_00001 C3 H33 SING 10 M_PGR_00001 O1 HO1 SING 11 M_PGR_00001 O2 HO2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PGR_00001 SMILES 'CC(CO)O' M_PGR_00001 SMILES_CANONICAL 'C[C@H](CO)O' M_PGR_00001 InChI 'InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1' M_PGR_00001 InChIKey DNIAPMSPPWPWGF-GSVOUGTGSA-N # _pdbx_chem_comp_model_audit.model_id M_PGR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PHB_00001 # _pdbx_chem_comp_model.id M_PHB_00001 _pdbx_chem_comp_model.comp_id PHB # _pdbx_chem_comp_model_reference.model_id M_PHB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MOXVIF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PHB_00001 experiment_temperature 173.0 M_PHB_00001 publication_doi 10.1021/cg801056c M_PHB_00001 r_factor 2.88 M_PHB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PHB_00001 "C1'" C 0 1.624 0.038 1.026 1 M_PHB_00001 "O1'" O 0 1.148 1.057 0.508 2 M_PHB_00001 "O2'" O 0 1.005 -1.129 0.990 3 M_PHB_00001 C1 C 0 2.909 0.048 1.726 4 M_PHB_00001 C2 C 0 3.332 -1.030 2.510 5 M_PHB_00001 C3 C 0 4.529 -0.990 3.182 6 M_PHB_00001 C4 C 0 5.354 0.136 3.081 7 M_PHB_00001 C5 C 0 4.956 1.203 2.268 8 M_PHB_00001 C6 C 0 3.750 1.158 1.610 9 M_PHB_00001 O4 O 0 6.530 0.240 3.751 10 M_PHB_00001 "HO2'" H 0 0.156 -1.036 0.434 11 M_PHB_00001 H2 H 0 2.734 -1.784 2.579 12 M_PHB_00001 H3 H 0 4.812 -1.693 3.745 13 M_PHB_00001 H5 H 0 5.579 1.972 2.201 14 M_PHB_00001 H6 H 0 3.474 1.900 1.029 15 M_PHB_00001 HO4 H 0 6.543 -0.407 4.416 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PHB_00001 "C1'" "O1'" DOUB 1 M_PHB_00001 "C1'" "O2'" SING 2 M_PHB_00001 "C1'" C1 SING 3 M_PHB_00001 "O2'" "HO2'" SING 4 M_PHB_00001 C1 C2 SING 5 M_PHB_00001 C1 C6 DOUB 6 M_PHB_00001 C2 C3 DOUB 7 M_PHB_00001 C2 H2 SING 8 M_PHB_00001 C3 C4 SING 9 M_PHB_00001 C3 H3 SING 10 M_PHB_00001 C4 C5 DOUB 11 M_PHB_00001 C4 O4 SING 12 M_PHB_00001 C5 C6 SING 13 M_PHB_00001 C5 H5 SING 14 M_PHB_00001 C6 H6 SING 15 M_PHB_00001 O4 HO4 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PHB_00001 SMILES 'c1cc(ccc1C(=O)O)O' M_PHB_00001 SMILES_CANONICAL 'c1cc(ccc1C(=O)O)O' M_PHB_00001 InChI 'InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)' M_PHB_00001 InChIKey FJKROLUGYXJWQN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PHB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PHL_00001 # _pdbx_chem_comp_model.id M_PHL_00001 _pdbx_chem_comp_model.comp_id PHL # _pdbx_chem_comp_model_reference.model_id M_PHL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAMHAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PHL_00001 experiment_temperature 295.0 M_PHL_00001 publication_doi 10.1107/S0108270188014076 M_PHL_00001 r_factor 5.2 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PHL_00001 N N 0 1.013 6.224 15.481 1 M_PHL_00001 CA C 0 1.314 5.564 14.219 2 M_PHL_00001 C C 0 2.292 4.438 14.482 3 M_PHL_00001 O O 0 1.753 3.530 15.439 4 M_PHL_00001 CB C 0 1.934 6.559 13.224 5 M_PHL_00001 CG C 0 0.979 7.633 12.763 6 M_PHL_00001 CD1 C 0 0.130 7.419 11.691 7 M_PHL_00001 CD2 C 0 0.929 8.871 13.405 8 M_PHL_00001 CE1 C 0 -0.759 8.396 11.271 9 M_PHL_00001 CE2 C 0 0.045 9.843 12.990 10 M_PHL_00001 CZ C 0 -0.794 9.625 11.923 11 M_PHL_00001 H H 0 0.793 5.660 16.091 12 M_PHL_00001 H2 H 0 0.471 6.808 15.454 13 M_PHL_00001 HA H 0 0.545 5.098 13.774 14 M_PHL_00001 HC1 H 0 3.124 4.838 14.944 15 M_PHL_00001 HC2 H 0 2.430 3.819 13.604 16 M_PHL_00001 HO H 0 2.375 2.829 15.596 17 M_PHL_00001 HB2 H 0 2.266 6.067 12.372 18 M_PHL_00001 HB3 H 0 2.767 6.979 13.774 19 M_PHL_00001 HD1 H 0 0.000 6.523 11.224 20 M_PHL_00001 HD2 H 0 1.552 8.967 14.136 21 M_PHL_00001 HE1 H 0 -1.339 8.250 10.458 22 M_PHL_00001 HE2 H 0 -0.099 10.742 13.519 23 M_PHL_00001 HZ H 0 -1.438 10.335 11.500 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PHL_00001 N CA SING 1 M_PHL_00001 N H SING 2 M_PHL_00001 N H2 SING 3 M_PHL_00001 CA C SING 4 M_PHL_00001 CA CB SING 5 M_PHL_00001 CA HA SING 6 M_PHL_00001 C O SING 7 M_PHL_00001 C HC1 SING 8 M_PHL_00001 C HC2 SING 9 M_PHL_00001 O HO SING 10 M_PHL_00001 CB CG SING 11 M_PHL_00001 CB HB2 SING 12 M_PHL_00001 CB HB3 SING 13 M_PHL_00001 CG CD1 DOUB 14 M_PHL_00001 CG CD2 SING 15 M_PHL_00001 CD1 CE1 SING 16 M_PHL_00001 CD1 HD1 SING 17 M_PHL_00001 CD2 CE2 DOUB 18 M_PHL_00001 CD2 HD2 SING 19 M_PHL_00001 CE1 CZ DOUB 20 M_PHL_00001 CE1 HE1 SING 21 M_PHL_00001 CE2 CZ SING 22 M_PHL_00001 CE2 HE2 SING 23 M_PHL_00001 CZ HZ SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PHL_00001 SMILES 'c1ccc(cc1)CC(CO)N' M_PHL_00001 SMILES_CANONICAL 'c1ccc(cc1)C[C@@H](CO)N' M_PHL_00001 InChI 'InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1' M_PHL_00001 InChIKey STVVMTBJNDTZBF-VIFPVBQESA-N # _pdbx_chem_comp_model_audit.model_id M_PHL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PHN_00001 # _pdbx_chem_comp_model.id M_PHN_00001 _pdbx_chem_comp_model.comp_id PHN # _pdbx_chem_comp_model_reference.model_id M_PHN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VADSOJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PHN_00001 experiment_temperature 168.0 M_PHN_00001 publication_doi 10.1107/S1600536802022213 M_PHN_00001 r_factor 1.7 M_PHN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PHN_00001 N1 N 0 10.070 1.728 12.931 1 M_PHN_00001 C2 C 0 10.088 1.212 11.717 2 M_PHN_00001 C3 C 0 11.192 0.580 11.143 3 M_PHN_00001 C4 C 0 12.338 0.441 11.877 4 M_PHN_00001 C4A C 0 12.363 0.939 13.193 5 M_PHN_00001 C5 C 0 13.511 0.776 14.035 6 M_PHN_00001 C6 C 0 13.516 1.238 15.298 7 M_PHN_00001 C6A C 0 12.360 1.904 15.834 8 M_PHN_00001 C7 C 0 12.310 2.342 17.167 9 M_PHN_00001 C8 C 0 11.168 2.913 17.641 10 M_PHN_00001 C9 C 0 10.078 3.059 16.774 11 M_PHN_00001 N10 N 0 10.067 2.675 15.511 12 M_PHN_00001 C10 C 0 11.204 2.087 15.043 13 M_PHN_00001 C1A C 0 11.208 1.591 13.678 14 M_PHN_00001 H2 H 0 9.294 1.275 11.198 15 M_PHN_00001 H3 H 0 11.148 0.249 10.252 16 M_PHN_00001 H4 H 0 13.102 0.016 11.504 17 M_PHN_00001 H5 H 0 14.281 0.335 13.696 18 M_PHN_00001 H6 H 0 14.287 1.124 15.840 19 M_PHN_00001 H7 H 0 13.066 2.239 17.734 20 M_PHN_00001 H8 H 0 11.113 3.209 18.542 21 M_PHN_00001 H9 H 0 9.290 3.463 17.119 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PHN_00001 N1 C2 DOUB 1 M_PHN_00001 N1 C1A SING 2 M_PHN_00001 C2 C3 SING 3 M_PHN_00001 C2 H2 SING 4 M_PHN_00001 C3 C4 DOUB 5 M_PHN_00001 C3 H3 SING 6 M_PHN_00001 C4 C4A SING 7 M_PHN_00001 C4 H4 SING 8 M_PHN_00001 C4A C5 DOUB 9 M_PHN_00001 C4A C1A SING 10 M_PHN_00001 C5 C6 SING 11 M_PHN_00001 C5 H5 SING 12 M_PHN_00001 C6 C6A DOUB 13 M_PHN_00001 C6 H6 SING 14 M_PHN_00001 C6A C7 SING 15 M_PHN_00001 C6A C10 SING 16 M_PHN_00001 C7 C8 DOUB 17 M_PHN_00001 C7 H7 SING 18 M_PHN_00001 C8 C9 SING 19 M_PHN_00001 C8 H8 SING 20 M_PHN_00001 C9 N10 DOUB 21 M_PHN_00001 C9 H9 SING 22 M_PHN_00001 N10 C10 SING 23 M_PHN_00001 C10 C1A DOUB 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PHN_00001 SMILES c1cc2ccc3cccnc3c2nc1 M_PHN_00001 SMILES_CANONICAL c1cc2ccc3cccnc3c2nc1 M_PHN_00001 InChI 'InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H' M_PHN_00001 InChIKey DGEZNRSVGBDHLK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PHN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PHS_00001 # _pdbx_chem_comp_model.id M_PHS_00001 _pdbx_chem_comp_model.comp_id PHS # _pdbx_chem_comp_model_reference.model_id M_PHS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FUQDAW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PHS_00001 experiment_temperature 295.0 M_PHS_00001 publication_doi None M_PHS_00001 r_factor 5.01 M_PHS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PHS_00001 P P 0 12.797 10.436 8.330 1 M_PHS_00001 O1P O 0 12.171 9.193 8.827 2 M_PHS_00001 O2P O 0 11.837 11.571 8.109 3 M_PHS_00001 O3P O 0 14.083 10.804 9.038 4 M_PHS_00001 HO2P H 0 11.260 11.559 8.693 5 M_PHS_00001 HO3P H 0 14.633 11.063 8.487 6 M_PHS_00001 HP1 H 0 13.621 10.538 7.251 7 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PHS_00001 P O1P DOUB 1 M_PHS_00001 P O2P SING 2 M_PHS_00001 P O3P SING 3 M_PHS_00001 O2P HO2P SING 4 M_PHS_00001 O3P HO3P SING 5 M_PHS_00001 HP1 P SING 6 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PHS_00001 SMILES 'OP(=O)O' M_PHS_00001 SMILES_CANONICAL 'OP(=O)O' M_PHS_00001 InChI 'InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)' M_PHS_00001 InChIKey ABLZXFCXXLZCGV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PHS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PHT_00001 # _pdbx_chem_comp_model.id M_PHT_00001 _pdbx_chem_comp_model.comp_id PHT # _pdbx_chem_comp_model_reference.model_id M_PHT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PHTHAC04 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PHT_00001 experiment_temperature 100.0 M_PHT_00001 publication_doi None M_PHT_00001 r_factor 2.68 M_PHT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PHT_00001 O8 O 0 2.138 4.064 3.803 1 M_PHT_00001 O9 O 0 0.133 5.044 4.007 2 M_PHT_00001 C10 C 0 3.266 4.995 1.184 3 M_PHT_00001 O11 O 0 2.507 4.064 0.953 4 M_PHT_00001 O12 O 0 4.512 5.044 0.749 5 M_PHT_00001 C7 C 0 1.379 4.995 3.572 6 M_PHT_00001 C1 C 0 3.365 7.451 1.463 7 M_PHT_00001 C2 C 0 2.836 6.239 1.896 8 M_PHT_00001 C3 C 0 1.808 6.239 2.859 9 M_PHT_00001 C4 C 0 1.280 7.451 3.292 10 M_PHT_00001 C5 C 0 1.788 8.662 2.819 11 M_PHT_00001 C6 C 0 2.856 8.662 1.936 12 M_PHT_00001 H9 H 0 -0.005 4.331 4.556 13 M_PHT_00001 H12 H 0 4.650 4.331 0.200 14 M_PHT_00001 H1 H 0 4.080 7.455 0.838 15 M_PHT_00001 H4 H 0 0.565 7.455 3.918 16 M_PHT_00001 H5 H 0 1.403 9.484 3.102 17 M_PHT_00001 H6 H 0 3.241 9.484 1.654 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PHT_00001 O8 C7 DOUB 1 M_PHT_00001 O9 C7 SING 2 M_PHT_00001 O9 H9 SING 3 M_PHT_00001 C10 O11 DOUB 4 M_PHT_00001 C10 O12 SING 5 M_PHT_00001 C10 C2 SING 6 M_PHT_00001 O12 H12 SING 7 M_PHT_00001 C7 C3 SING 8 M_PHT_00001 C1 C2 DOUB 9 M_PHT_00001 C1 C6 SING 10 M_PHT_00001 C1 H1 SING 11 M_PHT_00001 C2 C3 SING 12 M_PHT_00001 C3 C4 DOUB 13 M_PHT_00001 C4 C5 SING 14 M_PHT_00001 C4 H4 SING 15 M_PHT_00001 C5 C6 DOUB 16 M_PHT_00001 C5 H5 SING 17 M_PHT_00001 C6 H6 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PHT_00001 SMILES 'c1ccc(c(c1)C(=O)O)C(=O)O' M_PHT_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)O)C(=O)O' M_PHT_00001 InChI 'InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)' M_PHT_00001 InChIKey XNGIFLGASWRNHJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PHT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PHU_00001 # _pdbx_chem_comp_model.id M_PHU_00001 _pdbx_chem_comp_model.comp_id PHU # _pdbx_chem_comp_model_reference.model_id M_PHU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PHUREA02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PHU_00001 experiment_temperature 100.0 M_PHU_00001 publication_doi 10.1039/c2ce26964c M_PHU_00001 r_factor 2.0 M_PHU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PHU_00001 C1 C 0 0.819 -0.010 1.496 1 M_PHU_00001 C2 C 0 0.978 1.495 3.443 2 M_PHU_00001 C3 C 0 1.464 1.372 4.749 3 M_PHU_00001 C4 C 0 0.005 2.460 3.151 4 M_PHU_00001 C5 C 0 -0.478 3.284 4.170 5 M_PHU_00001 C6 C 0 0.988 2.210 5.759 6 M_PHU_00001 C7 C 0 0.014 3.168 5.476 7 M_PHU_00001 N1 N 0 1.541 0.674 2.433 8 M_PHU_00001 N2 N 0 1.543 -0.758 0.636 9 M_PHU_00001 O1 O 0 -0.428 0.059 1.422 10 M_PHU_00001 H3 H 0 2.172 0.590 4.992 11 M_PHU_00001 H4 H 0 -0.331 2.599 2.133 12 M_PHU_00001 H5 H 0 -1.202 4.052 3.925 13 M_PHU_00001 H6 H 0 1.372 2.173 6.768 14 M_PHU_00001 H7 H 0 -0.353 3.758 6.306 15 M_PHU_00001 HN1 H 0 2.538 0.542 2.343 16 M_PHU_00001 HN2 H 0 2.547 -0.821 0.713 17 M_PHU_00001 HN2A H 0 1.040 -1.369 0.011 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PHU_00001 O1 C1 DOUB 1 M_PHU_00001 C1 N2 SING 2 M_PHU_00001 C1 N1 SING 3 M_PHU_00001 C3 C2 DOUB 4 M_PHU_00001 N1 C2 SING 5 M_PHU_00001 C2 C4 SING 6 M_PHU_00001 C3 C6 SING 7 M_PHU_00001 C3 H3 SING 8 M_PHU_00001 C4 C5 DOUB 9 M_PHU_00001 C4 H4 SING 10 M_PHU_00001 C7 C5 SING 11 M_PHU_00001 C5 H5 SING 12 M_PHU_00001 C6 C7 DOUB 13 M_PHU_00001 C6 H6 SING 14 M_PHU_00001 C7 H7 SING 15 M_PHU_00001 N1 HN1 SING 16 M_PHU_00001 N2 HN2 SING 17 M_PHU_00001 N2 HN2A SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PHU_00001 SMILES 'c1ccc(cc1)NC(=O)N' M_PHU_00001 SMILES_CANONICAL 'c1ccc(cc1)NC(=O)N' M_PHU_00001 InChI 'InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)' M_PHU_00001 InChIKey LUBJCRLGQSPQNN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PHU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PHZ_00001 # _pdbx_chem_comp_model.id M_PHZ_00001 _pdbx_chem_comp_model.comp_id PHZ # _pdbx_chem_comp_model_reference.model_id M_PHZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EBUKOB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PHZ_00001 experiment_temperature 183.0 M_PHZ_00001 publication_doi '10.1002/1521-3749(200107)627:7<1477::AID-ZAAC1477>3.0.CO;2-M' M_PHZ_00001 r_factor 6.03 M_PHZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PHZ_00001 N1 N 0 2.325 8.866 1.360 1 M_PHZ_00001 N2 N 0 1.375 9.669 0.619 2 M_PHZ_00001 CG C 0 1.525 11.068 0.658 3 M_PHZ_00001 CD1 C 0 2.690 11.717 1.086 4 M_PHZ_00001 CE1 C 0 2.776 13.083 1.041 5 M_PHZ_00001 CZ C 0 1.729 13.859 0.563 6 M_PHZ_00001 CE2 C 0 0.566 13.212 0.137 7 M_PHZ_00001 CD2 C 0 0.466 11.847 0.175 8 M_PHZ_00001 HN11 H 0 3.094 8.914 0.840 9 M_PHZ_00001 HN12 H 0 2.443 9.286 2.204 10 M_PHZ_00001 HN2 H 0 0.559 9.384 1.002 11 M_PHZ_00001 HD1 H 0 3.424 11.208 1.408 12 M_PHZ_00001 HE1 H 0 3.569 13.509 1.344 13 M_PHZ_00001 HZ H 0 1.801 14.807 0.526 14 M_PHZ_00001 HE2 H 0 -0.166 13.728 -0.184 15 M_PHZ_00001 HD2 H 0 -0.329 11.425 -0.130 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PHZ_00001 N1 N2 SING 1 M_PHZ_00001 N1 HN11 SING 2 M_PHZ_00001 N1 HN12 SING 3 M_PHZ_00001 N2 CG SING 4 M_PHZ_00001 N2 HN2 SING 5 M_PHZ_00001 CG CD1 SING 6 M_PHZ_00001 CG CD2 DOUB 7 M_PHZ_00001 CD1 CE1 DOUB 8 M_PHZ_00001 CD1 HD1 SING 9 M_PHZ_00001 CE1 CZ SING 10 M_PHZ_00001 CE1 HE1 SING 11 M_PHZ_00001 CZ CE2 DOUB 12 M_PHZ_00001 CZ HZ SING 13 M_PHZ_00001 CE2 CD2 SING 14 M_PHZ_00001 CE2 HE2 SING 15 M_PHZ_00001 CD2 HD2 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PHZ_00001 SMILES 'c1ccc(cc1)NN' M_PHZ_00001 SMILES_CANONICAL 'c1ccc(cc1)NN' M_PHZ_00001 InChI InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2 M_PHZ_00001 InChIKey HKOOXMFOFWEVGF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PHZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PIH_00001 # _pdbx_chem_comp_model.id M_PIH_00001 _pdbx_chem_comp_model.comp_id PIH # _pdbx_chem_comp_model_reference.model_id M_PIH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UFAQUO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PIH_00001 experiment_temperature 100.0 M_PIH_00001 publication_doi 10.1021/cg070632y M_PIH_00001 r_factor 3.25 M_PIH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PIH_00001 C1 C 0 10.498 3.546 6.121 1 M_PIH_00001 C2 C 0 9.645 4.491 5.557 2 M_PIH_00001 C3 C 0 8.333 4.601 5.994 3 M_PIH_00001 C4 C 0 7.884 3.735 6.983 4 M_PIH_00001 C5 C 0 8.725 2.789 7.539 5 M_PIH_00001 C6 C 0 10.024 2.721 7.117 6 M_PIH_00001 I6 I 0 11.351 1.371 8.002 7 M_PIH_00001 H1 H 0 11.396 3.471 5.824 8 M_PIH_00001 H2 H 0 9.962 5.062 4.867 9 M_PIH_00001 H3 H 0 7.752 5.257 5.624 10 M_PIH_00001 H4 H 0 6.984 3.795 7.281 11 M_PIH_00001 H5 H 0 8.403 2.193 8.206 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PIH_00001 C1 C2 DOUB 1 M_PIH_00001 C1 C6 SING 2 M_PIH_00001 C1 H1 SING 3 M_PIH_00001 C2 C3 SING 4 M_PIH_00001 C2 H2 SING 5 M_PIH_00001 C3 C4 DOUB 6 M_PIH_00001 C3 H3 SING 7 M_PIH_00001 C4 C5 SING 8 M_PIH_00001 C4 H4 SING 9 M_PIH_00001 C5 C6 DOUB 10 M_PIH_00001 C5 H5 SING 11 M_PIH_00001 C6 I6 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PIH_00001 SMILES 'c1ccc(cc1)I' M_PIH_00001 SMILES_CANONICAL 'c1ccc(cc1)I' M_PIH_00001 InChI InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H M_PIH_00001 InChIKey SNHMUERNLJLMHN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PIH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PIP_00001 # _pdbx_chem_comp_model.id M_PIP_00001 _pdbx_chem_comp_model.comp_id PIP # _pdbx_chem_comp_model_reference.model_id M_PIP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AHEVOZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PIP_00001 experiment_temperature 293.0 M_PIP_00001 publication_doi 10.1021/ja801164v M_PIP_00001 r_factor 3.55 M_PIP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PIP_00001 N1 N 0 -2.483 6.321 3.880 1 M_PIP_00001 C2 C 0 -2.182 7.270 4.960 2 M_PIP_00001 C3 C 0 -3.393 7.407 5.879 3 M_PIP_00001 C4 C 0 -3.815 6.049 6.425 4 M_PIP_00001 C5 C 0 -4.035 5.065 5.282 5 M_PIP_00001 C6 C 0 -2.802 4.989 4.398 6 M_PIP_00001 HN1 H 0 -1.661 6.173 3.368 7 M_PIP_00001 H21 H 0 -1.418 6.956 5.469 8 M_PIP_00001 H22 H 0 -1.959 8.136 4.583 9 M_PIP_00001 H31 H 0 -3.174 7.998 6.617 10 M_PIP_00001 H32 H 0 -4.130 7.801 5.386 11 M_PIP_00001 H41 H 0 -4.635 6.143 6.936 12 M_PIP_00001 H42 H 0 -3.127 5.709 7.020 13 M_PIP_00001 H51 H 0 -4.796 5.348 4.752 14 M_PIP_00001 H52 H 0 -4.228 4.186 5.642 15 M_PIP_00001 H61 H 0 -2.052 4.648 4.911 16 M_PIP_00001 H62 H 0 -2.965 4.382 3.659 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PIP_00001 N1 C2 SING 1 M_PIP_00001 N1 C6 SING 2 M_PIP_00001 N1 HN1 SING 3 M_PIP_00001 C2 C3 SING 4 M_PIP_00001 C2 H21 SING 5 M_PIP_00001 C2 H22 SING 6 M_PIP_00001 C3 C4 SING 7 M_PIP_00001 C3 H31 SING 8 M_PIP_00001 C3 H32 SING 9 M_PIP_00001 C4 C5 SING 10 M_PIP_00001 C4 H41 SING 11 M_PIP_00001 C4 H42 SING 12 M_PIP_00001 C5 C6 SING 13 M_PIP_00001 C5 H51 SING 14 M_PIP_00001 C5 H52 SING 15 M_PIP_00001 C6 H61 SING 16 M_PIP_00001 C6 H62 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PIP_00001 SMILES C1CCNCC1 M_PIP_00001 SMILES_CANONICAL C1CCNCC1 M_PIP_00001 InChI InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 M_PIP_00001 InChIKey NQRYJNQNLNOLGT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PIP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PIT_00001 # _pdbx_chem_comp_model.id M_PIT_00001 _pdbx_chem_comp_model.comp_id PIT # _pdbx_chem_comp_model_reference.model_id M_PIT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CONNID # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PIT_00001 experiment_temperature 125.0 M_PIT_00001 publication_doi 10.1021/jf801923j M_PIT_00001 r_factor 4.67 M_PIT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PIT_00001 C1 C 0 11.059 1.766 6.352 1 M_PIT_00001 C2 C 0 11.755 0.770 7.015 2 M_PIT_00001 C3 C 0 11.073 -0.012 7.934 3 M_PIT_00001 C4 C 0 9.722 0.180 8.185 4 M_PIT_00001 C5 C 0 9.029 1.201 7.524 5 M_PIT_00001 C6 C 0 9.711 1.992 6.594 6 M_PIT_00001 C7 C 0 7.610 1.501 7.795 7 M_PIT_00001 C8 C 0 6.809 0.812 8.611 8 M_PIT_00001 C9 C 0 5.406 1.090 8.914 9 M_PIT_00001 C10 C 0 4.662 2.054 8.224 10 M_PIT_00001 C11 C 0 3.336 2.305 8.562 11 M_PIT_00001 C12 C 0 2.749 1.602 9.627 12 M_PIT_00001 C13 C 0 3.459 0.628 10.289 13 M_PIT_00001 C14 C 0 4.779 0.372 9.940 14 M_PIT_00001 O1 O 0 1.471 1.938 9.933 15 M_PIT_00001 O2 O 0 11.808 -0.961 8.578 16 M_PIT_00001 O3 O 0 11.807 2.502 5.457 17 M_PIT_00001 OAD O 0 2.644 3.243 7.847 18 M_PIT_00001 H3 H 0 11.273 3.070 5.188 19 M_PIT_00001 H6 H 0 9.253 2.681 6.127 20 M_PIT_00001 H2 H 0 12.679 0.625 6.843 21 M_PIT_00001 HA H 0 11.278 -1.404 9.105 22 M_PIT_00001 H4 H 0 9.268 -0.380 8.804 23 M_PIT_00001 H7 H 0 7.233 2.250 7.349 24 M_PIT_00001 H8 H 0 7.193 0.058 9.044 25 M_PIT_00001 H10 H 0 5.067 2.542 7.517 26 M_PIT_00001 H14 H 0 5.263 -0.301 10.404 27 M_PIT_00001 H13 H 0 3.045 0.131 10.985 28 M_PIT_00001 H1 H 0 1.245 1.715 10.753 29 M_PIT_00001 HAD H 0 1.950 3.312 8.135 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PIT_00001 C1 C6 SING 1 M_PIT_00001 C1 C2 DOUB 2 M_PIT_00001 C1 O3 SING 3 M_PIT_00001 C2 C3 SING 4 M_PIT_00001 C2 H2 SING 5 M_PIT_00001 C3 O2 SING 6 M_PIT_00001 C3 C4 DOUB 7 M_PIT_00001 C4 C5 SING 8 M_PIT_00001 C4 H4 SING 9 M_PIT_00001 C5 C7 SING 10 M_PIT_00001 C5 C6 DOUB 11 M_PIT_00001 C6 H6 SING 12 M_PIT_00001 C7 C8 DOUB 13 M_PIT_00001 C7 H7 SING 14 M_PIT_00001 C8 C9 SING 15 M_PIT_00001 C8 H8 SING 16 M_PIT_00001 C9 C10 SING 17 M_PIT_00001 C9 C14 DOUB 18 M_PIT_00001 C10 C11 DOUB 19 M_PIT_00001 C10 H10 SING 20 M_PIT_00001 C11 OAD SING 21 M_PIT_00001 C11 C12 SING 22 M_PIT_00001 C12 O1 SING 23 M_PIT_00001 C12 C13 DOUB 24 M_PIT_00001 C13 H13 SING 25 M_PIT_00001 C13 C14 SING 26 M_PIT_00001 C14 H14 SING 27 M_PIT_00001 O1 H1 SING 28 M_PIT_00001 O2 HA SING 29 M_PIT_00001 O3 H3 SING 30 M_PIT_00001 OAD HAD SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PIT_00001 SMILES 'c1cc(c(cc1C=Cc2cc(cc(c2)O)O)O)O' M_PIT_00001 SMILES_CANONICAL 'c1cc(c(cc1/C=C/c2cc(cc(c2)O)O)O)O' M_PIT_00001 InChI ;InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ ; M_PIT_00001 InChIKey CDRPUGZCRXZLFL-OWOJBTEDSA-N # _pdbx_chem_comp_model_audit.model_id M_PIT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PIV_00001 # _pdbx_chem_comp_model.id M_PIV_00001 _pdbx_chem_comp_model.comp_id PIV # _pdbx_chem_comp_model_reference.model_id M_PIV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MUDCAQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PIV_00001 experiment_temperature 100.0 M_PIV_00001 publication_doi 10.1021/ol901737s M_PIV_00001 r_factor 2.17 M_PIV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PIV_00001 CT C 0 2.184 6.025 5.263 1 M_PIV_00001 C1 C 0 1.188 7.095 4.826 2 M_PIV_00001 C2 C 0 3.487 6.679 5.729 3 M_PIV_00001 C3 C 0 1.588 5.191 6.406 4 M_PIV_00001 C C 0 2.517 5.052 4.135 5 M_PIV_00001 O1 O 0 3.378 4.191 4.252 6 M_PIV_00001 O2 O 0 1.789 5.183 3.044 7 M_PIV_00001 H11 H 0 1.567 7.613 4.112 8 M_PIV_00001 H12 H 0 0.990 7.671 5.568 9 M_PIV_00001 H13 H 0 0.380 6.675 4.522 10 M_PIV_00001 H21 H 0 3.307 7.249 6.480 11 M_PIV_00001 H22 H 0 4.113 5.998 5.987 12 M_PIV_00001 H23 H 0 3.857 7.201 5.013 13 M_PIV_00001 H31 H 0 0.770 4.783 6.113 14 M_PIV_00001 H32 H 0 1.409 5.760 7.158 15 M_PIV_00001 H33 H 0 2.212 4.509 6.663 16 M_PIV_00001 HO2 H 0 2.000 4.622 2.553 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PIV_00001 CT C1 SING 1 M_PIV_00001 CT C2 SING 2 M_PIV_00001 CT C3 SING 3 M_PIV_00001 CT C SING 4 M_PIV_00001 C1 H11 SING 5 M_PIV_00001 C1 H12 SING 6 M_PIV_00001 C1 H13 SING 7 M_PIV_00001 C2 H21 SING 8 M_PIV_00001 C2 H22 SING 9 M_PIV_00001 C2 H23 SING 10 M_PIV_00001 C3 H31 SING 11 M_PIV_00001 C3 H32 SING 12 M_PIV_00001 C3 H33 SING 13 M_PIV_00001 C O1 DOUB 14 M_PIV_00001 C O2 SING 15 M_PIV_00001 O2 HO2 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PIV_00001 SMILES 'CC(C)(C)C(=O)O' M_PIV_00001 SMILES_CANONICAL 'CC(C)(C)C(=O)O' M_PIV_00001 InChI 'InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)' M_PIV_00001 InChIKey IUGYQRQAERSCNH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PIV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PIY_00001 # _pdbx_chem_comp_model.id M_PIY_00001 _pdbx_chem_comp_model.comp_id PIY # _pdbx_chem_comp_model_reference.model_id M_PIY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OBUQUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PIY_00001 experiment_temperature 298.0 M_PIY_00001 publication_doi 10.1107/S160053681104699X M_PIY_00001 r_factor 5.62 M_PIY_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PIY_00001 N1 N 0 8.655 9.350 1.822 1 M_PIY_00001 C2 C 0 7.556 8.683 2.204 2 M_PIY_00001 N3 N 0 6.456 9.350 1.822 3 M_PIY_00001 C4 C 0 8.225 10.472 1.172 4 M_PIY_00001 C5 C 0 6.886 10.472 1.172 5 M_PIY_00001 C6 C 0 7.556 7.418 2.923 6 M_PIY_00001 C7 C 0 6.375 6.794 3.280 7 M_PIY_00001 C8 C 0 6.376 5.590 3.938 8 M_PIY_00001 C9 C 0 7.556 4.979 4.266 9 M_PIY_00001 C10 C 0 8.735 5.590 3.938 10 M_PIY_00001 C11 C 0 8.736 6.794 3.280 11 M_PIY_00001 H4 H 0 8.769 11.125 0.794 12 M_PIY_00001 H5 H 0 6.342 11.125 0.794 13 M_PIY_00001 H7 H 0 5.564 7.197 3.070 14 M_PIY_00001 H8 H 0 5.569 5.188 4.162 15 M_PIY_00001 H9 H 0 7.556 4.160 4.706 16 M_PIY_00001 H10 H 0 9.542 5.188 4.162 17 M_PIY_00001 H11 H 0 9.547 7.197 3.070 18 M_PIY_00001 HN1 H 0 9.604 9.078 1.982 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PIY_00001 C2 N1 SING 1 M_PIY_00001 N1 C4 SING 2 M_PIY_00001 C6 C2 SING 3 M_PIY_00001 C2 N3 DOUB 4 M_PIY_00001 N3 C5 SING 5 M_PIY_00001 C4 C5 DOUB 6 M_PIY_00001 C4 H4 SING 7 M_PIY_00001 C5 H5 SING 8 M_PIY_00001 C7 C6 DOUB 9 M_PIY_00001 C11 C6 SING 10 M_PIY_00001 C8 C7 SING 11 M_PIY_00001 C7 H7 SING 12 M_PIY_00001 C9 C8 DOUB 13 M_PIY_00001 C8 H8 SING 14 M_PIY_00001 C9 C10 SING 15 M_PIY_00001 C9 H9 SING 16 M_PIY_00001 C10 C11 DOUB 17 M_PIY_00001 C10 H10 SING 18 M_PIY_00001 C11 H11 SING 19 M_PIY_00001 N1 HN1 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PIY_00001 SMILES 'c1ccc(cc1)c2[nH]ccn2' M_PIY_00001 SMILES_CANONICAL 'c1ccc(cc1)c2[nH]ccn2' M_PIY_00001 InChI 'InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)' M_PIY_00001 InChIKey ZCUJYXPAKHMBAZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PIY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PI_00001 # _pdbx_chem_comp_model.id M_PI_00001 _pdbx_chem_comp_model.comp_id PI # _pdbx_chem_comp_model_reference.model_id M_PI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WUTGUN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PI_00001 experiment_temperature 205.0 M_PI_00001 publication_doi 10.1002/zaac.200390031 M_PI_00001 r_factor 2.07 M_PI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PI_00001 P P 0 -2.477 2.363 -3.409 1 M_PI_00001 O1 O 0 -2.987 2.590 -4.823 2 M_PI_00001 O2 O -1 -3.095 1.133 -2.734 3 M_PI_00001 O3 O -1 -0.954 2.325 -3.331 4 M_PI_00001 O4 O 0 -2.947 3.584 -2.497 5 M_PI_00001 HO4 H 0 -2.924 4.258 -2.868 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PI_00001 P O1 DOUB 1 M_PI_00001 P O2 SING 2 M_PI_00001 P O3 SING 3 M_PI_00001 P O4 SING 4 M_PI_00001 O4 HO4 SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PI_00001 SMILES 'OP(=O)([O-])[O-]' M_PI_00001 SMILES_CANONICAL 'OP(=O)([O-])[O-]' M_PI_00001 InChI 'InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2' M_PI_00001 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_PI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PKA_00001 # _pdbx_chem_comp_model.id M_PKA_00001 _pdbx_chem_comp_model.comp_id PKA # _pdbx_chem_comp_model_reference.model_id M_PKA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QOQNUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PKA_00001 experiment_temperature 295.0 M_PKA_00001 publication_doi 10.1107/S160053680100530X M_PKA_00001 r_factor 6.88 M_PKA_00001 all_atoms_have_sites Y M_PKA_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PKA_00001 C1 C 0 14.911 1.599 3.631 1 M_PKA_00001 C2 C 0 15.277 2.626 2.561 2 M_PKA_00001 C3 C 0 14.833 4.048 2.876 3 M_PKA_00001 C4 C 0 15.284 5.031 1.817 4 M_PKA_00001 N5 N 0 13.382 4.016 3.168 5 M_PKA_00001 C6 C 0 12.488 3.614 2.064 6 M_PKA_00001 C7 C 0 12.924 4.735 4.184 7 M_PKA_00001 O8 O 0 13.647 5.352 4.961 8 M_PKA_00001 C9 C 0 11.432 4.795 4.410 9 M_PKA_00001 N18 N 0 10.828 3.596 4.654 10 M_PKA_00001 C17 C 0 9.545 3.605 4.940 11 M_PKA_00001 C10 C 0 10.784 5.984 4.456 12 M_PKA_00001 C11 C 0 9.400 6.019 4.738 13 M_PKA_00001 C12 C 0 8.655 7.219 4.809 14 M_PKA_00001 C16 C 0 8.753 4.790 4.989 15 M_PKA_00001 C13 C 0 7.329 7.192 5.085 16 M_PKA_00001 C14 C 0 6.679 5.966 5.298 17 M_PKA_00001 C15 C 0 7.365 4.803 5.260 18 M_PKA_00001 C19 C 0 8.950 2.272 5.261 19 M_PKA_00001 C24 C 0 8.634 1.384 4.274 20 M_PKA_00001 C23 C 0 8.137 0.113 4.571 21 M_PKA_00001 C20 C 0 8.733 1.930 6.627 22 M_PKA_00001 C21 C 0 8.242 0.626 6.873 23 M_PKA_00001 C22 C 0 7.976 -0.235 5.874 24 M_PKA_00001 CL CL 0 8.839 1.837 2.631 25 M_PKA_00001 H1C H 0 15.215 0.730 3.362 26 M_PKA_00001 H1A H 0 13.953 1.581 3.741 27 M_PKA_00001 H1B H 0 15.321 1.840 4.463 28 M_PKA_00001 H2A H 0 14.877 2.354 1.719 29 M_PKA_00001 H2B H 0 16.240 2.620 2.443 30 M_PKA_00001 H3 H 0 15.281 4.305 3.707 31 M_PKA_00001 H4C H 0 14.988 5.913 2.053 32 M_PKA_00001 H4A H 0 14.909 4.785 0.969 33 M_PKA_00001 H4B H 0 16.242 5.021 1.758 34 M_PKA_00001 H6A H 0 11.769 3.082 2.413 35 M_PKA_00001 H6B H 0 12.130 4.398 1.641 36 M_PKA_00001 H6C H 0 12.983 3.101 1.421 37 M_PKA_00001 H10 H 0 11.249 6.775 4.302 38 M_PKA_00001 H12 H 0 9.079 8.033 4.667 39 M_PKA_00001 H13 H 0 6.848 7.985 5.134 40 M_PKA_00001 H14 H 0 5.765 5.954 5.467 41 M_PKA_00001 H15 H 0 6.920 4.000 5.413 42 M_PKA_00001 H23 H 0 7.920 -0.483 3.891 43 M_PKA_00001 H20 H 0 8.903 2.531 7.316 44 M_PKA_00001 H21 H 0 8.101 0.356 7.752 45 M_PKA_00001 H22 H 0 7.674 -1.089 6.080 46 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PKA_00001 C22 C23 DOUB 1 M_PKA_00001 C22 C21 SING 2 M_PKA_00001 C23 C24 SING 3 M_PKA_00001 C21 C20 DOUB 4 M_PKA_00001 C24 CL SING 5 M_PKA_00001 C24 C19 DOUB 6 M_PKA_00001 C14 C15 DOUB 7 M_PKA_00001 C14 C13 SING 8 M_PKA_00001 C20 C19 SING 9 M_PKA_00001 C15 C16 SING 10 M_PKA_00001 C19 C17 SING 11 M_PKA_00001 C13 C12 DOUB 12 M_PKA_00001 C16 C17 DOUB 13 M_PKA_00001 C16 C11 SING 14 M_PKA_00001 C17 N18 SING 15 M_PKA_00001 C12 C11 SING 16 M_PKA_00001 C11 C10 DOUB 17 M_PKA_00001 N18 C9 DOUB 18 M_PKA_00001 C10 C9 SING 19 M_PKA_00001 C9 C7 SING 20 M_PKA_00001 C1 C2 SING 21 M_PKA_00001 C3 C4 SING 22 M_PKA_00001 C3 C2 SING 23 M_PKA_00001 C3 N5 SING 24 M_PKA_00001 C7 N5 SING 25 M_PKA_00001 C7 O8 DOUB 26 M_PKA_00001 N5 C6 SING 27 M_PKA_00001 C1 H1C SING 28 M_PKA_00001 C1 H1A SING 29 M_PKA_00001 C1 H1B SING 30 M_PKA_00001 C2 H2A SING 31 M_PKA_00001 C2 H2B SING 32 M_PKA_00001 C3 H3 SING 33 M_PKA_00001 C4 H4C SING 34 M_PKA_00001 C4 H4A SING 35 M_PKA_00001 C4 H4B SING 36 M_PKA_00001 C6 H6A SING 37 M_PKA_00001 C6 H6B SING 38 M_PKA_00001 C6 H6C SING 39 M_PKA_00001 C10 H10 SING 40 M_PKA_00001 C12 H12 SING 41 M_PKA_00001 C13 H13 SING 42 M_PKA_00001 C14 H14 SING 43 M_PKA_00001 C15 H15 SING 44 M_PKA_00001 C23 H23 SING 45 M_PKA_00001 C20 H20 SING 46 M_PKA_00001 C21 H21 SING 47 M_PKA_00001 C22 H22 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PKA_00001 SMILES 'CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl' M_PKA_00001 SMILES_CANONICAL 'CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl' M_PKA_00001 InChI ;InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1 ; M_PKA_00001 InChIKey RAVIZVQZGXBOQO-CQSZACIVSA-N # _pdbx_chem_comp_model_audit.model_id M_PKA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PL3_00001 # _pdbx_chem_comp_model.id M_PL3_00001 _pdbx_chem_comp_model.comp_id PL3 # _pdbx_chem_comp_model_reference.model_id M_PL3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HEXDEC03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PL3_00001 experiment_temperature 273.0 M_PL3_00001 publication_doi 10.1021/cm050130c M_PL3_00001 r_factor 2.75 M_PL3_00001 all_atoms_have_sites Y M_PL3_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PL3_00001 C1 C 0 0.664 1.523 1.602 1 M_PL3_00001 O1 O 0 0.998 0.714 0.484 2 M_PL3_00001 C2 C 0 -0.488 0.933 2.411 3 M_PL3_00001 C3 C 0 -0.689 1.585 3.778 4 M_PL3_00001 C4 C 0 -1.866 0.972 4.536 5 M_PL3_00001 C5 C 0 -2.075 1.574 5.925 6 M_PL3_00001 C6 C 0 -3.278 0.965 6.645 7 M_PL3_00001 C7 C 0 -3.507 1.553 8.038 8 M_PL3_00001 C8 C 0 -4.722 0.949 8.742 9 M_PL3_00001 C9 C 0 -4.957 1.529 10.137 10 M_PL3_00001 CA C 0 -6.180 0.934 10.834 11 M_PL3_00001 CB C 0 -6.410 1.520 12.229 12 M_PL3_00001 CC C 0 -7.637 0.933 12.930 13 M_PL3_00001 CD C 0 -7.858 1.522 14.325 14 M_PL3_00001 CE C 0 -9.084 0.938 15.034 15 M_PL3_00001 CF C 0 -9.293 1.516 16.434 16 M_PL3_00001 CG C 0 -10.517 0.938 17.135 17 M_PL3_00001 H1C1 H 0 1.575 1.580 2.220 18 M_PL3_00001 H1C2 H 0 0.427 2.558 1.276 19 M_PL3_00001 H2C1 H 0 -1.417 1.008 1.816 20 M_PL3_00001 H2C2 H 0 -0.289 -0.146 2.545 21 M_PL3_00001 H3C1 H 0 -0.858 2.668 3.648 22 M_PL3_00001 H3C2 H 0 0.234 1.478 4.375 23 M_PL3_00001 H4C1 H 0 -2.786 1.104 3.940 24 M_PL3_00001 H4C2 H 0 -1.707 -0.116 4.630 25 M_PL3_00001 H5C1 H 0 -2.214 2.664 5.839 26 M_PL3_00001 H5C2 H 0 -1.166 1.419 6.533 27 M_PL3_00001 H6C1 H 0 -4.185 1.120 6.034 28 M_PL3_00001 H6C2 H 0 -3.140 -0.126 6.731 29 M_PL3_00001 H7C1 H 0 -3.639 2.647 7.957 30 M_PL3_00001 H7C2 H 0 -2.606 1.391 8.657 31 M_PL3_00001 H8C1 H 0 -5.622 1.114 8.122 32 M_PL3_00001 H8C2 H 0 -4.592 -0.146 8.822 33 M_PL3_00001 H9C1 H 0 -5.080 2.625 10.058 34 M_PL3_00001 H9C2 H 0 -4.061 1.358 10.760 35 M_PL3_00001 HAC1 H 0 -7.076 1.107 10.212 36 M_PL3_00001 HAC2 H 0 -6.060 -0.161 10.913 37 M_PL3_00001 HBC1 H 0 -6.524 2.615 12.148 38 M_PL3_00001 HBC2 H 0 -5.514 1.342 12.849 39 M_PL3_00001 HCC1 H 0 -8.533 1.115 12.310 40 M_PL3_00001 HCC2 H 0 -7.524 -0.161 13.009 41 M_PL3_00001 HDC1 H 0 -7.970 2.616 14.247 42 M_PL3_00001 HDC2 H 0 -6.960 1.339 14.943 43 M_PL3_00001 HEC1 H 0 -9.984 1.128 14.421 44 M_PL3_00001 HEC2 H 0 -8.977 -0.159 15.105 45 M_PL3_00001 HFC1 H 0 -9.396 2.614 16.365 46 M_PL3_00001 HFC2 H 0 -8.393 1.324 17.047 47 M_PL3_00001 HGC1 H 0 -10.439 -0.095 17.231 48 M_PL3_00001 HGC2 H 0 -11.436 1.155 16.566 49 M_PL3_00001 HGC3 H 0 -10.632 1.363 18.142 50 M_PL3_00001 HO H 0 0.204 0.670 -0.056 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PL3_00001 C1 O1 SING 1 M_PL3_00001 C1 C2 SING 2 M_PL3_00001 C2 C3 SING 3 M_PL3_00001 C3 C4 SING 4 M_PL3_00001 C4 C5 SING 5 M_PL3_00001 C5 C6 SING 6 M_PL3_00001 C6 C7 SING 7 M_PL3_00001 C7 C8 SING 8 M_PL3_00001 C8 C9 SING 9 M_PL3_00001 C9 CA SING 10 M_PL3_00001 CA CB SING 11 M_PL3_00001 CB CC SING 12 M_PL3_00001 CC CD SING 13 M_PL3_00001 CD CE SING 14 M_PL3_00001 CE CF SING 15 M_PL3_00001 CF CG SING 16 M_PL3_00001 C1 H1C1 SING 17 M_PL3_00001 C1 H1C2 SING 18 M_PL3_00001 C2 H2C1 SING 19 M_PL3_00001 C2 H2C2 SING 20 M_PL3_00001 C3 H3C1 SING 21 M_PL3_00001 C3 H3C2 SING 22 M_PL3_00001 C4 H4C1 SING 23 M_PL3_00001 C4 H4C2 SING 24 M_PL3_00001 C5 H5C1 SING 25 M_PL3_00001 C5 H5C2 SING 26 M_PL3_00001 C6 H6C1 SING 27 M_PL3_00001 C6 H6C2 SING 28 M_PL3_00001 C7 H7C1 SING 29 M_PL3_00001 C7 H7C2 SING 30 M_PL3_00001 C8 H8C1 SING 31 M_PL3_00001 C8 H8C2 SING 32 M_PL3_00001 C9 H9C1 SING 33 M_PL3_00001 C9 H9C2 SING 34 M_PL3_00001 CA HAC1 SING 35 M_PL3_00001 CA HAC2 SING 36 M_PL3_00001 CB HBC1 SING 37 M_PL3_00001 CB HBC2 SING 38 M_PL3_00001 CC HCC1 SING 39 M_PL3_00001 CC HCC2 SING 40 M_PL3_00001 CD HDC1 SING 41 M_PL3_00001 CD HDC2 SING 42 M_PL3_00001 CE HEC1 SING 43 M_PL3_00001 CE HEC2 SING 44 M_PL3_00001 CF HFC1 SING 45 M_PL3_00001 CF HFC2 SING 46 M_PL3_00001 CG HGC1 SING 47 M_PL3_00001 CG HGC2 SING 48 M_PL3_00001 CG HGC3 SING 49 M_PL3_00001 O1 HO SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PL3_00001 SMILES CCCCCCCCCCCCCCCCO M_PL3_00001 SMILES_CANONICAL CCCCCCCCCCCCCCCCO M_PL3_00001 InChI InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 M_PL3_00001 InChIKey BXWNKGSJHAJOGX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PL3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PLM_00001 # _pdbx_chem_comp_model.id M_PLM_00001 _pdbx_chem_comp_model.comp_id PLM # _pdbx_chem_comp_model_reference.model_id M_PLM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEMDIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PLM_00001 experiment_temperature 298.0 M_PLM_00001 publication_doi None M_PLM_00001 r_factor 8.7 M_PLM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PLM_00001 C1 C 0 -2.385 6.539 0.343 1 M_PLM_00001 O1 O 0 -3.438 6.564 -0.438 2 M_PLM_00001 O2 O 0 -1.574 5.643 0.327 3 M_PLM_00001 C2 C 0 -2.376 7.687 1.296 4 M_PLM_00001 C3 C 0 -1.050 8.005 1.945 5 M_PLM_00001 C4 C 0 -1.117 9.252 2.807 6 M_PLM_00001 C5 C 0 0.202 9.693 3.402 7 M_PLM_00001 C6 C 0 0.093 10.938 4.266 8 M_PLM_00001 C7 C 0 1.407 11.432 4.828 9 M_PLM_00001 C8 C 0 1.286 12.666 5.698 10 M_PLM_00001 C9 C 0 2.602 13.167 6.256 11 M_PLM_00001 CA C 0 2.485 14.398 7.132 12 M_PLM_00001 CB C 0 3.804 14.889 7.688 13 M_PLM_00001 CC C 0 3.684 16.127 8.548 14 M_PLM_00001 CD C 0 5.007 16.615 9.102 15 M_PLM_00001 CE C 0 4.899 17.850 9.953 16 M_PLM_00001 CF C 0 6.229 18.337 10.488 17 M_PLM_00001 CG C 0 6.156 19.573 11.350 18 M_PLM_00001 H H 0 -3.470 5.810 -1.045 19 M_PLM_00001 H21 H 0 -3.000 7.498 1.988 20 M_PLM_00001 H22 H 0 -2.655 8.460 0.820 21 M_PLM_00001 H31 H 0 -0.795 7.267 2.489 22 M_PLM_00001 H32 H 0 -0.400 8.135 1.265 23 M_PLM_00001 H41 H 0 -1.719 9.087 3.523 24 M_PLM_00001 H42 H 0 -1.450 9.963 2.273 25 M_PLM_00001 H51 H 0 0.804 9.875 2.691 26 M_PLM_00001 H52 H 0 0.543 8.982 3.933 27 M_PLM_00001 H61 H 0 -0.480 10.743 4.997 28 M_PLM_00001 H62 H 0 -0.287 11.636 3.743 29 M_PLM_00001 H71 H 0 1.979 11.636 4.098 30 M_PLM_00001 H72 H 0 1.792 10.735 5.345 31 M_PLM_00001 H81 H 0 0.716 12.462 6.430 32 M_PLM_00001 H82 H 0 0.898 13.363 5.181 33 M_PLM_00001 H91 H 0 3.168 13.376 5.523 34 M_PLM_00001 H92 H 0 2.990 12.467 6.767 35 M_PLM_00001 HA1 H 0 1.920 14.186 7.866 36 M_PLM_00001 HA2 H 0 2.092 15.095 6.621 37 M_PLM_00001 HB1 H 0 4.372 15.091 6.954 38 M_PLM_00001 HB2 H 0 4.193 14.194 8.205 39 M_PLM_00001 HC1 H 0 3.114 15.926 9.280 40 M_PLM_00001 HC2 H 0 3.300 16.823 8.030 41 M_PLM_00001 HD1 H 0 5.578 16.810 8.368 42 M_PLM_00001 HD2 H 0 5.388 15.918 9.623 43 M_PLM_00001 HE1 H 0 4.341 17.654 10.697 44 M_PLM_00001 HE2 H 0 4.507 18.546 9.438 45 M_PLM_00001 HF1 H 0 6.783 18.543 9.743 46 M_PLM_00001 HF2 H 0 6.631 17.646 11.000 47 M_PLM_00001 HG1 H 0 5.184 19.275 11.974 48 M_PLM_00001 HG2 H 0 5.716 20.305 10.680 49 M_PLM_00001 HG3 H 0 7.153 19.616 11.625 50 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PLM_00001 C1 O1 SING 1 M_PLM_00001 C1 O2 DOUB 2 M_PLM_00001 C1 C2 SING 3 M_PLM_00001 O1 H SING 4 M_PLM_00001 C2 C3 SING 5 M_PLM_00001 C2 H21 SING 6 M_PLM_00001 C2 H22 SING 7 M_PLM_00001 C3 C4 SING 8 M_PLM_00001 C3 H31 SING 9 M_PLM_00001 C3 H32 SING 10 M_PLM_00001 C4 C5 SING 11 M_PLM_00001 C4 H41 SING 12 M_PLM_00001 C4 H42 SING 13 M_PLM_00001 C5 C6 SING 14 M_PLM_00001 C5 H51 SING 15 M_PLM_00001 C5 H52 SING 16 M_PLM_00001 C6 C7 SING 17 M_PLM_00001 C6 H61 SING 18 M_PLM_00001 C6 H62 SING 19 M_PLM_00001 C7 C8 SING 20 M_PLM_00001 C7 H71 SING 21 M_PLM_00001 C7 H72 SING 22 M_PLM_00001 C8 C9 SING 23 M_PLM_00001 C8 H81 SING 24 M_PLM_00001 C8 H82 SING 25 M_PLM_00001 C9 CA SING 26 M_PLM_00001 C9 H91 SING 27 M_PLM_00001 C9 H92 SING 28 M_PLM_00001 CA CB SING 29 M_PLM_00001 CA HA1 SING 30 M_PLM_00001 CA HA2 SING 31 M_PLM_00001 CB CC SING 32 M_PLM_00001 CB HB1 SING 33 M_PLM_00001 CB HB2 SING 34 M_PLM_00001 CC CD SING 35 M_PLM_00001 CC HC1 SING 36 M_PLM_00001 CC HC2 SING 37 M_PLM_00001 CD CE SING 38 M_PLM_00001 CD HD1 SING 39 M_PLM_00001 CD HD2 SING 40 M_PLM_00001 CE CF SING 41 M_PLM_00001 CE HE1 SING 42 M_PLM_00001 CE HE2 SING 43 M_PLM_00001 CF CG SING 44 M_PLM_00001 CF HF1 SING 45 M_PLM_00001 CF HF2 SING 46 M_PLM_00001 CG HG1 SING 47 M_PLM_00001 CG HG2 SING 48 M_PLM_00001 CG HG3 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PLM_00001 SMILES 'CCCCCCCCCCCCCCCC(=O)O' M_PLM_00001 SMILES_CANONICAL 'CCCCCCCCCCCCCCCC(=O)O' M_PLM_00001 InChI ;InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) ; M_PLM_00001 InChIKey IPCSVZSSVZVIGE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PLM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PLO_00001 # _pdbx_chem_comp_model.id M_PLO_00001 _pdbx_chem_comp_model.comp_id PLO # _pdbx_chem_comp_model_reference.model_id M_PLO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WOMGOV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PLO_00001 experiment_temperature 100.0 M_PLO_00001 publication_doi 10.1039/b810643f M_PLO_00001 r_factor 2.36 M_PLO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PLO_00001 C1 C 0 2.597 14.745 27.868 1 M_PLO_00001 C2 C 0 2.304 14.471 29.342 2 M_PLO_00001 C3 C 0 2.929 13.148 29.747 3 M_PLO_00001 O3 O 0 2.609 12.768 31.093 4 M_PLO_00001 C4 C 0 4.434 13.206 29.535 5 M_PLO_00001 C5 C 0 4.763 13.495 28.086 6 M_PLO_00001 C6 C 0 5.594 12.705 27.411 7 M_PLO_00001 C7 C 0 5.976 12.868 25.983 8 M_PLO_00001 C8 C 0 5.580 14.229 25.407 9 M_PLO_00001 C9 C 0 4.196 14.663 25.916 10 M_PLO_00001 C10 C 0 4.097 14.725 27.468 11 M_PLO_00001 C11 C 0 3.748 15.966 25.213 12 M_PLO_00001 C12 C 0 3.804 15.898 23.677 13 M_PLO_00001 C13 C 0 5.174 15.465 23.176 14 M_PLO_00001 C14 C 0 5.535 14.145 23.890 15 M_PLO_00001 C15 C 0 6.759 13.625 23.147 16 M_PLO_00001 C16 C 0 6.509 14.047 21.690 17 M_PLO_00001 C17 C 0 5.249 14.935 21.705 18 M_PLO_00001 C18 C 0 6.216 16.565 23.375 19 M_PLO_00001 C19 C 0 4.787 15.990 28.032 20 M_PLO_00001 C20 C 0 5.216 16.001 20.638 21 M_PLO_00001 C21 C 0 3.878 16.559 20.272 22 M_PLO_00001 O20 O 0 6.229 16.377 20.093 23 M_PLO_00001 H11 H 0 2.120 14.070 27.324 24 M_PLO_00001 H12 H 0 2.224 15.633 27.636 25 M_PLO_00001 H21 H 0 1.326 14.437 29.487 26 M_PLO_00001 H22 H 0 2.675 15.200 29.899 27 M_PLO_00001 H3 H 0 2.498 12.489 29.215 28 M_PLO_00001 HO3 H 0 2.793 13.368 31.576 29 M_PLO_00001 H41 H 0 4.822 13.913 30.108 30 M_PLO_00001 H42 H 0 4.837 12.341 29.799 31 M_PLO_00001 H6 H 0 5.977 11.973 27.881 32 M_PLO_00001 H71 H 0 6.955 12.755 25.898 33 M_PLO_00001 H72 H 0 5.541 12.155 25.450 34 M_PLO_00001 H8 H 0 6.217 14.840 25.661 35 M_PLO_00001 H9 H 0 3.609 13.983 25.630 36 M_PLO_00001 H111 H 0 4.326 16.709 25.522 37 M_PLO_00001 H112 H 0 2.820 16.174 25.488 38 M_PLO_00001 H121 H 0 3.122 15.258 23.354 39 M_PLO_00001 H122 H 0 3.587 16.789 23.302 40 M_PLO_00001 H14 H 0 4.793 13.537 23.657 41 M_PLO_00001 H151 H 0 7.588 14.036 23.498 42 M_PLO_00001 H152 H 0 6.829 12.641 23.225 43 M_PLO_00001 H161 H 0 6.365 13.251 21.118 44 M_PLO_00001 H162 H 0 7.285 14.552 21.337 45 M_PLO_00001 H17 H 0 4.523 14.454 21.577 46 M_PLO_00001 H181 H 0 6.307 16.758 24.332 47 M_PLO_00001 H182 H 0 7.078 16.267 23.019 48 M_PLO_00001 H183 H 0 5.929 17.376 22.903 49 M_PLO_00001 H191 H 0 5.708 16.034 27.700 50 M_PLO_00001 H192 H 0 4.297 16.786 27.742 51 M_PLO_00001 H193 H 0 4.793 15.950 29.011 52 M_PLO_00001 H211 H 0 3.407 15.923 19.694 53 M_PLO_00001 H212 H 0 3.354 16.712 21.085 54 M_PLO_00001 H213 H 0 3.997 17.407 19.795 55 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PLO_00001 C1 C2 SING 1 M_PLO_00001 C1 C10 SING 2 M_PLO_00001 C1 H11 SING 3 M_PLO_00001 C1 H12 SING 4 M_PLO_00001 C2 C3 SING 5 M_PLO_00001 C2 H21 SING 6 M_PLO_00001 C2 H22 SING 7 M_PLO_00001 C3 O3 SING 8 M_PLO_00001 C3 C4 SING 9 M_PLO_00001 C3 H3 SING 10 M_PLO_00001 O3 HO3 SING 11 M_PLO_00001 C4 C5 SING 12 M_PLO_00001 C4 H41 SING 13 M_PLO_00001 C4 H42 SING 14 M_PLO_00001 C5 C6 DOUB 15 M_PLO_00001 C5 C10 SING 16 M_PLO_00001 C6 C7 SING 17 M_PLO_00001 C6 H6 SING 18 M_PLO_00001 C7 C8 SING 19 M_PLO_00001 C7 H71 SING 20 M_PLO_00001 C7 H72 SING 21 M_PLO_00001 C8 C9 SING 22 M_PLO_00001 C8 C14 SING 23 M_PLO_00001 C8 H8 SING 24 M_PLO_00001 C9 C10 SING 25 M_PLO_00001 C9 C11 SING 26 M_PLO_00001 C9 H9 SING 27 M_PLO_00001 C10 C19 SING 28 M_PLO_00001 C11 C12 SING 29 M_PLO_00001 C11 H111 SING 30 M_PLO_00001 C11 H112 SING 31 M_PLO_00001 C12 C13 SING 32 M_PLO_00001 C12 H121 SING 33 M_PLO_00001 C12 H122 SING 34 M_PLO_00001 C13 C14 SING 35 M_PLO_00001 C13 C17 SING 36 M_PLO_00001 C13 C18 SING 37 M_PLO_00001 C14 C15 SING 38 M_PLO_00001 C14 H14 SING 39 M_PLO_00001 C15 C16 SING 40 M_PLO_00001 C15 H151 SING 41 M_PLO_00001 C15 H152 SING 42 M_PLO_00001 C16 C17 SING 43 M_PLO_00001 C16 H161 SING 44 M_PLO_00001 C16 H162 SING 45 M_PLO_00001 C17 C20 SING 46 M_PLO_00001 C17 H17 SING 47 M_PLO_00001 C18 H181 SING 48 M_PLO_00001 C18 H182 SING 49 M_PLO_00001 C18 H183 SING 50 M_PLO_00001 C19 H191 SING 51 M_PLO_00001 C19 H192 SING 52 M_PLO_00001 C19 H193 SING 53 M_PLO_00001 C20 C21 SING 54 M_PLO_00001 C20 O20 DOUB 55 M_PLO_00001 C21 H211 SING 56 M_PLO_00001 C21 H212 SING 57 M_PLO_00001 C21 H213 SING 58 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PLO_00001 SMILES 'CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C' M_PLO_00001 SMILES_CANONICAL 'CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C' M_PLO_00001 InChI ;InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 ; M_PLO_00001 InChIKey ORNBQBCIOKFOEO-QGVNFLHTSA-N # _pdbx_chem_comp_model_audit.model_id M_PLO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PLQ_00001 # _pdbx_chem_comp_model.id M_PLQ_00001 _pdbx_chem_comp_model.comp_id PLQ # _pdbx_chem_comp_model_reference.model_id M_PLQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MUKPEO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PLQ_00001 experiment_temperature 173.0 M_PLQ_00001 publication_doi 10.1039/b910338d M_PLQ_00001 r_factor 2.03 M_PLQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PLQ_00001 O5 O 0 1.727 5.055 11.589 1 M_PLQ_00001 C5 C 0 2.753 5.678 11.356 2 M_PLQ_00001 C6 C 0 3.545 5.405 10.148 3 M_PLQ_00001 C4 C 0 3.225 6.738 12.254 4 M_PLQ_00001 C3 C 0 4.299 7.453 11.959 5 M_PLQ_00001 C2 C 0 5.069 7.211 10.735 6 M_PLQ_00001 O2 O 0 6.063 7.865 10.470 7 M_PLQ_00001 C1 C 0 4.610 6.122 9.857 8 M_PLQ_00001 H6 H 0 3.285 4.800 9.648 9 M_PLQ_00001 H4 H 0 2.753 6.851 12.989 10 M_PLQ_00001 H3 H 0 4.566 8.129 12.497 11 M_PLQ_00001 H1 H 0 5.093 6.000 9.077 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PLQ_00001 O5 C5 DOUB 1 M_PLQ_00001 C5 C6 SING 2 M_PLQ_00001 C5 C4 SING 3 M_PLQ_00001 C6 C1 DOUB 4 M_PLQ_00001 C6 H6 SING 5 M_PLQ_00001 C4 C3 DOUB 6 M_PLQ_00001 C4 H4 SING 7 M_PLQ_00001 C3 C2 SING 8 M_PLQ_00001 C3 H3 SING 9 M_PLQ_00001 C2 O2 DOUB 10 M_PLQ_00001 C2 C1 SING 11 M_PLQ_00001 C1 H1 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PLQ_00001 SMILES 'C1=CC(=O)C=CC1=O' M_PLQ_00001 SMILES_CANONICAL 'C1=CC(=O)C=CC1=O' M_PLQ_00001 InChI 'InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H' M_PLQ_00001 InChIKey AZQWKYJCGOJGHM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PLQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PMA_00001 # _pdbx_chem_comp_model.id M_PMA_00001 _pdbx_chem_comp_model.comp_id PMA # _pdbx_chem_comp_model_reference.model_id M_PMA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MACLIM01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PMA_00001 experiment_temperature 150.0 M_PMA_00001 publication_doi 10.1107/S1600536803016295 M_PMA_00001 r_factor 2.78 M_PMA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PMA_00001 C1 C 0 6.115 6.903 1.246 1 M_PMA_00001 C2 C 0 5.166 5.984 0.776 2 M_PMA_00001 C3 C 0 6.445 8.007 0.461 3 M_PMA_00001 C4 C 0 4.892 7.295 -1.246 4 M_PMA_00001 C5 C 0 5.841 8.213 -0.776 5 M_PMA_00001 C6 C 0 4.562 6.190 -0.461 6 M_PMA_00001 C7 C 0 4.194 7.425 -2.570 7 M_PMA_00001 C8 C 0 6.132 9.504 -1.496 8 M_PMA_00001 C9 C 0 6.812 6.772 2.570 9 M_PMA_00001 C10 C 0 4.875 4.693 1.496 10 M_PMA_00001 O1 O 0 7.956 7.142 2.727 11 M_PMA_00001 O2 O 0 6.057 6.262 3.522 12 M_PMA_00001 O3 O 0 5.737 3.892 1.758 13 M_PMA_00001 O4 O 0 3.588 4.531 1.728 14 M_PMA_00001 O5 O 0 3.051 7.055 -2.727 15 M_PMA_00001 O6 O 0 4.950 7.935 -3.522 16 M_PMA_00001 O7 O 0 5.270 10.306 -1.758 17 M_PMA_00001 O8 O 0 7.419 9.666 -1.728 18 M_PMA_00001 H3 H 0 7.092 8.628 0.775 19 M_PMA_00001 H6 H 0 3.915 5.569 -0.775 20 M_PMA_00001 HO2 H 0 6.553 6.194 4.240 21 M_PMA_00001 HO4 H 0 3.425 3.855 2.085 22 M_PMA_00001 HO6 H 0 4.454 8.004 -4.240 23 M_PMA_00001 HO8 H 0 7.582 10.342 -2.085 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PMA_00001 C1 C2 DOUB 1 M_PMA_00001 C1 C3 SING 2 M_PMA_00001 C1 C9 SING 3 M_PMA_00001 C2 C6 SING 4 M_PMA_00001 C2 C10 SING 5 M_PMA_00001 C3 C5 DOUB 6 M_PMA_00001 C3 H3 SING 7 M_PMA_00001 C4 C5 SING 8 M_PMA_00001 C4 C6 DOUB 9 M_PMA_00001 C4 C7 SING 10 M_PMA_00001 C5 C8 SING 11 M_PMA_00001 C6 H6 SING 12 M_PMA_00001 C7 O5 DOUB 13 M_PMA_00001 C7 O6 SING 14 M_PMA_00001 C8 O7 DOUB 15 M_PMA_00001 C8 O8 SING 16 M_PMA_00001 C9 O1 DOUB 17 M_PMA_00001 C9 O2 SING 18 M_PMA_00001 C10 O3 DOUB 19 M_PMA_00001 C10 O4 SING 20 M_PMA_00001 O2 HO2 SING 21 M_PMA_00001 O4 HO4 SING 22 M_PMA_00001 O6 HO6 SING 23 M_PMA_00001 O8 HO8 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PMA_00001 SMILES 'c1c(c(cc(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O' M_PMA_00001 SMILES_CANONICAL 'c1c(c(cc(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O' M_PMA_00001 InChI ;InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18) ; M_PMA_00001 InChIKey CYIDZMCFTVVTJO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PMA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PML_00001 # _pdbx_chem_comp_model.id M_PML_00001 _pdbx_chem_comp_model.comp_id PML # _pdbx_chem_comp_model_reference.model_id M_PML_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NUKYUO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PML_00001 experiment_temperature 180.0 M_PML_00001 publication_doi 10.1039/b812531g M_PML_00001 r_factor 3.46 M_PML_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PML_00001 C1 C 0 -0.962 0.444 2.994 1 M_PML_00001 O11 O 0 -1.772 0.062 2.164 2 M_PML_00001 O12 O 0 0.034 1.244 2.698 3 M_PML_00001 C2 C 0 -1.038 0.038 4.438 4 M_PML_00001 C3 C 0 0.143 0.405 5.326 5 M_PML_00001 C4 C 0 -0.069 -0.101 6.748 6 M_PML_00001 C5 C 0 1.084 0.171 7.696 7 M_PML_00001 C6 C 0 0.752 -0.355 9.085 8 M_PML_00001 C7 C 0 1.806 -0.168 10.135 9 M_PML_00001 O71 O 0 2.895 0.319 9.969 10 M_PML_00001 O72 O 0 1.393 -0.630 11.316 11 M_PML_00001 H12 H 0 0.032 1.487 1.840 12 M_PML_00001 HC21 H 0 -1.155 -0.944 4.474 13 M_PML_00001 HC22 H 0 -1.852 0.446 4.827 14 M_PML_00001 HC31 H 0 0.971 0.009 4.954 15 M_PML_00001 HC32 H 0 0.253 1.389 5.338 16 M_PML_00001 HC41 H 0 -0.886 0.321 7.115 17 M_PML_00001 HC42 H 0 -0.227 -1.078 6.715 18 M_PML_00001 HC51 H 0 1.903 -0.272 7.359 19 M_PML_00001 HC52 H 0 1.256 1.145 7.740 20 M_PML_00001 HC61 H 0 -0.075 0.092 9.394 21 M_PML_00001 HC62 H 0 0.557 -1.322 9.012 22 M_PML_00001 H72 H 0 2.047 -0.562 11.920 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PML_00001 C1 O11 DOUB 1 M_PML_00001 C1 O12 SING 2 M_PML_00001 C1 C2 SING 3 M_PML_00001 O12 H12 SING 4 M_PML_00001 C2 C3 SING 5 M_PML_00001 C2 HC21 SING 6 M_PML_00001 C2 HC22 SING 7 M_PML_00001 C3 C4 SING 8 M_PML_00001 C3 HC31 SING 9 M_PML_00001 C3 HC32 SING 10 M_PML_00001 C4 C5 SING 11 M_PML_00001 C4 HC41 SING 12 M_PML_00001 C4 HC42 SING 13 M_PML_00001 C5 C6 SING 14 M_PML_00001 C5 HC51 SING 15 M_PML_00001 C5 HC52 SING 16 M_PML_00001 C6 C7 SING 17 M_PML_00001 C6 HC61 SING 18 M_PML_00001 C6 HC62 SING 19 M_PML_00001 C7 O71 DOUB 20 M_PML_00001 C7 O72 SING 21 M_PML_00001 O72 H72 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PML_00001 SMILES 'C(CCC(=O)O)CCC(=O)O' M_PML_00001 SMILES_CANONICAL 'C(CCC(=O)O)CCC(=O)O' M_PML_00001 InChI 'InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)' M_PML_00001 InChIKey WLJVNTCWHIRURA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PML_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PNU_00001 # _pdbx_chem_comp_model.id M_PNU_00001 _pdbx_chem_comp_model.comp_id PNU # _pdbx_chem_comp_model_reference.model_id M_PNU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEQJAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PNU_00001 experiment_temperature 295.0 M_PNU_00001 publication_doi 10.1021/jm9801049 M_PNU_00001 r_factor 4.19 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PNU_00001 C1 C 0 -0.985 0.109 -6.873 1 M_PNU_00001 N2 N 0 -1.822 -0.886 -6.603 2 M_PNU_00001 C3 C 0 -2.203 -0.990 -5.317 3 M_PNU_00001 C4 C 0 -1.763 -0.078 -4.361 4 M_PNU_00001 C5 C 0 -0.925 0.897 -4.794 5 M_PNU_00001 N6 N 0 -0.507 1.035 -6.048 6 M_PNU_00001 C7 C 0 -1.339 5.124 -9.306 7 M_PNU_00001 C8 C 0 -1.450 4.107 -10.192 8 M_PNU_00001 N9 N 0 -0.805 2.960 -9.977 9 M_PNU_00001 C10 C 0 -0.061 2.834 -8.868 10 M_PNU_00001 C11 C 0 0.076 3.838 -7.938 11 M_PNU_00001 C12 C 0 -0.582 5.042 -8.173 12 M_PNU_00001 C13 C 0 -0.739 6.339 -7.552 13 M_PNU_00001 O14 O 0 -1.969 6.363 -9.403 14 M_PNU_00001 C15 C 0 -1.574 7.031 -8.322 15 M_PNU_00001 C16 C 0 0.644 1.509 -8.702 16 M_PNU_00001 S17 S 0 -0.513 0.122 -8.566 17 M_PNU_00001 N18 N 0 -3.069 -1.967 -5.031 18 M_PNU_00001 CL19 CL 0 -0.323 2.077 -3.674 19 M_PNU_00001 C21 C 0 1.551 1.215 -9.903 20 M_PNU_00001 HC4 H 0 -2.073 -0.143 -3.328 21 M_PNU_00001 HC8 H 0 -2.061 4.225 -11.075 22 M_PNU_00001 H11C H 0 0.677 3.697 -7.052 23 M_PNU_00001 H13C H 0 -0.270 6.680 -6.641 24 M_PNU_00001 H15C H 0 -1.898 8.035 -8.093 25 M_PNU_00001 H16C H 0 1.241 1.512 -7.778 26 M_PNU_00001 H181 H 0 -2.660 -2.590 -4.364 27 M_PNU_00001 H182 H 0 -3.290 -2.472 -5.865 28 M_PNU_00001 H211 H 0 2.051 0.246 -9.758 29 M_PNU_00001 H212 H 0 0.945 1.180 -10.821 30 M_PNU_00001 H213 H 0 2.308 2.008 -9.994 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PNU_00001 C1 N2 DOUB 1 M_PNU_00001 C1 N6 SING 2 M_PNU_00001 C1 S17 SING 3 M_PNU_00001 N2 C3 SING 4 M_PNU_00001 C3 C4 DOUB 5 M_PNU_00001 C3 N18 SING 6 M_PNU_00001 C4 C5 SING 7 M_PNU_00001 C4 HC4 SING 8 M_PNU_00001 C5 N6 DOUB 9 M_PNU_00001 C5 CL19 SING 10 M_PNU_00001 C7 C8 DOUB 11 M_PNU_00001 C7 C12 SING 12 M_PNU_00001 C7 O14 SING 13 M_PNU_00001 C8 N9 SING 14 M_PNU_00001 C8 HC8 SING 15 M_PNU_00001 N9 C10 DOUB 16 M_PNU_00001 C10 C11 SING 17 M_PNU_00001 C10 C16 SING 18 M_PNU_00001 C11 C12 DOUB 19 M_PNU_00001 C11 H11C SING 20 M_PNU_00001 C12 C13 SING 21 M_PNU_00001 C13 C15 DOUB 22 M_PNU_00001 C13 H13C SING 23 M_PNU_00001 O14 C15 SING 24 M_PNU_00001 C15 H15C SING 25 M_PNU_00001 C16 S17 SING 26 M_PNU_00001 C16 C21 SING 27 M_PNU_00001 C16 H16C SING 28 M_PNU_00001 N18 H181 SING 29 M_PNU_00001 N18 H182 SING 30 M_PNU_00001 C21 H211 SING 31 M_PNU_00001 C21 H212 SING 32 M_PNU_00001 C21 H213 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PNU_00001 SMILES 'CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N' M_PNU_00001 SMILES_CANONICAL 'C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N' M_PNU_00001 InChI ;InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1 ; M_PNU_00001 InChIKey ATCRIOJPQXDFNY-ZETCQYMHSA-N # _pdbx_chem_comp_model_audit.model_id M_PNU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PNV_00001 # _pdbx_chem_comp_model.id M_PNV_00001 _pdbx_chem_comp_model.comp_id PNV # _pdbx_chem_comp_model_reference.model_id M_PNV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PMEPEN01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PNV_00001 experiment_temperature 100.0 M_PNV_00001 publication_doi None M_PNV_00001 r_factor 2.12 M_PNV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PNV_00001 C24 C 0 -1.440 -0.337 11.805 1 M_PNV_00001 C23 C 0 -2.086 -0.653 12.993 2 M_PNV_00001 C22 C 0 -2.330 -1.984 13.323 3 M_PNV_00001 C21 C 0 -1.921 -2.987 12.453 4 M_PNV_00001 C20 C 0 -1.303 -2.682 11.238 5 M_PNV_00001 C19 C 0 -1.068 -1.347 10.922 6 M_PNV_00001 O1 O 0 -0.484 -0.925 9.764 7 M_PNV_00001 C2 C 0 0.171 -1.895 8.961 8 M_PNV_00001 C3 C 0 1.060 -1.193 7.958 9 M_PNV_00001 O18 O 0 1.780 -1.849 7.202 10 M_PNV_00001 N4 N 0 0.997 0.138 7.957 11 M_PNV_00001 C5 C 0 1.638 0.953 6.972 12 M_PNV_00001 C6 C 0 2.860 1.754 7.494 13 M_PNV_00001 O17 O 0 3.914 1.488 8.019 14 M_PNV_00001 C8 C 0 0.990 2.362 6.795 15 M_PNV_00001 N7 N 0 2.272 2.967 7.191 16 M_PNV_00001 S11 S 0 -0.226 2.954 7.995 17 M_PNV_00001 C10 C 0 1.013 3.871 9.020 18 M_PNV_00001 C12 C 0 1.479 3.011 10.194 19 M_PNV_00001 C15 C 0 0.326 5.125 9.546 20 M_PNV_00001 C9 C 0 2.219 4.130 8.049 21 M_PNV_00001 C13 C 0 2.054 5.409 7.241 22 M_PNV_00001 O14 O 0 2.484 6.456 7.927 23 M_PNV_00001 O16 O 0 1.558 5.448 6.142 24 M_PNV_00001 H24 H 0 -1.221 0.689 11.529 25 M_PNV_00001 H23 H 0 -2.391 0.087 13.725 26 M_PNV_00001 H22 H 0 -2.804 -2.216 14.269 27 M_PNV_00001 H21 H 0 -2.155 -4.007 12.731 28 M_PNV_00001 H20 H 0 -0.985 -3.427 10.520 29 M_PNV_00001 H21A H 0 0.803 -2.520 9.596 30 M_PNV_00001 H22A H 0 -0.579 -2.458 8.403 31 M_PNV_00001 HN4 H 0 0.271 0.513 8.549 32 M_PNV_00001 H5 H 0 1.782 0.372 6.050 33 M_PNV_00001 H8 H 0 0.666 2.613 5.775 34 M_PNV_00001 H121 H 0 2.005 2.151 9.873 35 M_PNV_00001 H122 H 0 2.104 3.604 10.812 36 M_PNV_00001 H123 H 0 0.618 2.738 10.786 37 M_PNV_00001 H151 H 0 1.065 5.684 10.060 38 M_PNV_00001 H152 H 0 -0.441 4.830 10.214 39 M_PNV_00001 H153 H 0 -0.085 5.734 8.782 40 M_PNV_00001 H9 H 0 3.164 4.181 8.607 41 M_PNV_00001 H14 H 0 2.201 7.335 7.505 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PNV_00001 C24 C23 DOUB 1 M_PNV_00001 C24 C19 SING 2 M_PNV_00001 C24 H24 SING 3 M_PNV_00001 C23 C22 SING 4 M_PNV_00001 C23 H23 SING 5 M_PNV_00001 C22 C21 DOUB 6 M_PNV_00001 C22 H22 SING 7 M_PNV_00001 C21 C20 SING 8 M_PNV_00001 C21 H21 SING 9 M_PNV_00001 C20 C19 DOUB 10 M_PNV_00001 C20 H20 SING 11 M_PNV_00001 C19 O1 SING 12 M_PNV_00001 O1 C2 SING 13 M_PNV_00001 C2 C3 SING 14 M_PNV_00001 C2 H21A SING 15 M_PNV_00001 C2 H22A SING 16 M_PNV_00001 C3 O18 DOUB 17 M_PNV_00001 C3 N4 SING 18 M_PNV_00001 N4 C5 SING 19 M_PNV_00001 N4 HN4 SING 20 M_PNV_00001 C5 C6 SING 21 M_PNV_00001 C5 C8 SING 22 M_PNV_00001 C5 H5 SING 23 M_PNV_00001 C6 O17 DOUB 24 M_PNV_00001 C6 N7 SING 25 M_PNV_00001 C8 N7 SING 26 M_PNV_00001 C8 S11 SING 27 M_PNV_00001 C8 H8 SING 28 M_PNV_00001 N7 C9 SING 29 M_PNV_00001 S11 C10 SING 30 M_PNV_00001 C10 C12 SING 31 M_PNV_00001 C10 C15 SING 32 M_PNV_00001 C10 C9 SING 33 M_PNV_00001 C12 H121 SING 34 M_PNV_00001 C12 H122 SING 35 M_PNV_00001 C12 H123 SING 36 M_PNV_00001 C15 H151 SING 37 M_PNV_00001 C15 H152 SING 38 M_PNV_00001 C15 H153 SING 39 M_PNV_00001 C9 C13 SING 40 M_PNV_00001 C9 H9 SING 41 M_PNV_00001 C13 O14 SING 42 M_PNV_00001 C13 O16 DOUB 43 M_PNV_00001 O14 H14 SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PNV_00001 SMILES 'CC1(C(N2C(S1)C(C2=O)NC(=O)COc3ccccc3)C(=O)O)C' M_PNV_00001 SMILES_CANONICAL 'CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccccc3)C(=O)O)C' M_PNV_00001 InChI ;InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 ; M_PNV_00001 InChIKey BPLBGHOLXOTWMN-MBNYWOFBSA-N # _pdbx_chem_comp_model_audit.model_id M_PNV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PNX_00001 # _pdbx_chem_comp_model.id M_PNX_00001 _pdbx_chem_comp_model.comp_id PNX # _pdbx_chem_comp_model_reference.model_id M_PNX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAKGEH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PNX_00001 experiment_temperature 295.0 M_PNX_00001 publication_doi 10.1107/S0108270188013824 M_PNX_00001 r_factor 4.1 M_PNX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PNX_00001 CAA C 0 1.750 10.210 4.192 1 M_PNX_00001 CAM C 0 2.263 8.807 4.254 2 M_PNX_00001 OAD O 0 2.349 8.235 5.321 3 M_PNX_00001 CAJ C 0 2.644 8.161 2.970 4 M_PNX_00001 CAH C 0 3.137 6.732 3.066 5 M_PNX_00001 CAI C 0 3.572 6.211 1.704 6 M_PNX_00001 CAK C 0 4.222 4.843 1.708 7 M_PNX_00001 N1 N 0 3.274 3.723 1.881 8 M_PNX_00001 C6 C 0 3.069 3.225 3.184 9 M_PNX_00001 O6 O 0 3.652 3.708 4.133 10 M_PNX_00001 C5 C 0 2.151 2.140 3.193 11 M_PNX_00001 N7 N 0 1.652 1.367 4.223 12 M_PNX_00001 CAB C 0 1.913 1.546 5.657 13 M_PNX_00001 C8 C 0 0.847 0.467 3.652 14 M_PNX_00001 N9 N 0 0.771 0.567 2.335 15 M_PNX_00001 C4 C 0 1.594 1.619 2.064 16 M_PNX_00001 N3 N 0 1.866 2.140 0.820 17 M_PNX_00001 CAC C 0 1.255 1.578 -0.396 18 M_PNX_00001 C2 C 0 2.702 3.220 0.704 19 M_PNX_00001 O2 O 0 2.940 3.729 -0.381 20 M_PNX_00001 HAA1 H 0 2.426 10.740 3.982 21 M_PNX_00001 HAA2 H 0 1.118 10.295 3.447 22 M_PNX_00001 HAA3 H 0 1.607 10.599 5.035 23 M_PNX_00001 HAJ1 H 0 1.837 8.197 2.378 24 M_PNX_00001 HAJ2 H 0 3.312 8.771 2.557 25 M_PNX_00001 HAH1 H 0 2.423 6.217 3.458 26 M_PNX_00001 HAH2 H 0 3.909 6.760 3.722 27 M_PNX_00001 HAI1 H 0 4.238 6.896 1.334 28 M_PNX_00001 HAI2 H 0 2.752 6.209 1.063 29 M_PNX_00001 HAK1 H 0 4.866 4.776 2.436 30 M_PNX_00001 HAK2 H 0 4.664 4.656 0.832 31 M_PNX_00001 HAB1 H 0 2.728 2.061 5.808 32 M_PNX_00001 HAB2 H 0 1.524 0.738 6.135 33 M_PNX_00001 HAB3 H 0 1.199 2.271 5.940 34 M_PNX_00001 H8 H 0 0.317 -0.128 4.209 35 M_PNX_00001 HAC1 H 0 1.892 1.156 -0.943 36 M_PNX_00001 HAC2 H 0 0.719 2.352 -0.847 37 M_PNX_00001 HAC3 H 0 0.683 0.787 -0.104 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PNX_00001 CAA CAM SING 1 M_PNX_00001 CAA HAA1 SING 2 M_PNX_00001 CAA HAA2 SING 3 M_PNX_00001 CAA HAA3 SING 4 M_PNX_00001 CAM OAD DOUB 5 M_PNX_00001 CAM CAJ SING 6 M_PNX_00001 CAJ CAH SING 7 M_PNX_00001 CAJ HAJ1 SING 8 M_PNX_00001 CAJ HAJ2 SING 9 M_PNX_00001 CAH CAI SING 10 M_PNX_00001 CAH HAH1 SING 11 M_PNX_00001 CAH HAH2 SING 12 M_PNX_00001 CAI CAK SING 13 M_PNX_00001 CAI HAI1 SING 14 M_PNX_00001 CAI HAI2 SING 15 M_PNX_00001 CAK N1 SING 16 M_PNX_00001 CAK HAK1 SING 17 M_PNX_00001 CAK HAK2 SING 18 M_PNX_00001 N1 C6 SING 19 M_PNX_00001 N1 C2 SING 20 M_PNX_00001 C6 O6 DOUB 21 M_PNX_00001 C6 C5 SING 22 M_PNX_00001 C5 N7 SING 23 M_PNX_00001 C5 C4 DOUB 24 M_PNX_00001 N7 CAB SING 25 M_PNX_00001 N7 C8 SING 26 M_PNX_00001 CAB HAB1 SING 27 M_PNX_00001 CAB HAB2 SING 28 M_PNX_00001 CAB HAB3 SING 29 M_PNX_00001 C8 N9 DOUB 30 M_PNX_00001 C8 H8 SING 31 M_PNX_00001 N9 C4 SING 32 M_PNX_00001 C4 N3 SING 33 M_PNX_00001 N3 CAC SING 34 M_PNX_00001 N3 C2 SING 35 M_PNX_00001 CAC HAC1 SING 36 M_PNX_00001 CAC HAC2 SING 37 M_PNX_00001 CAC HAC3 SING 38 M_PNX_00001 C2 O2 DOUB 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PNX_00001 SMILES 'CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C' M_PNX_00001 SMILES_CANONICAL 'CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C' M_PNX_00001 InChI ;InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 ; M_PNX_00001 InChIKey BYPFEZZEUUWMEJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PNX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PO4_00001 # _pdbx_chem_comp_model.id M_PO4_00001 _pdbx_chem_comp_model.comp_id PO4 # _pdbx_chem_comp_model_reference.model_id M_PO4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AFOTAR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PO4_00001 experiment_temperature 273.0 M_PO4_00001 publication_doi 10.1039/b804001j M_PO4_00001 r_factor 2.93 M_PO4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PO4_00001 P P 0 4.540 2.805 5.608 1 M_PO4_00001 O1 O 0 3.378 3.629 5.071 2 M_PO4_00001 O2 O -1 4.532 2.798 7.131 3 M_PO4_00001 O3 O -1 4.428 1.359 5.086 4 M_PO4_00001 O4 O -1 5.880 3.382 5.106 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PO4_00001 P O1 DOUB 1 M_PO4_00001 P O2 SING 2 M_PO4_00001 P O3 SING 3 M_PO4_00001 P O4 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PO4_00001 SMILES '[O-]P(=O)([O-])[O-]' M_PO4_00001 SMILES_CANONICAL '[O-]P(=O)([O-])[O-]' M_PO4_00001 InChI 'InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3' M_PO4_00001 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-K # _pdbx_chem_comp_model_audit.model_id M_PO4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_POD_00001 # _pdbx_chem_comp_model.id M_POD_00001 _pdbx_chem_comp_model.comp_id POD # _pdbx_chem_comp_model_reference.model_id M_POD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SIHXUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_POD_00001 experiment_temperature 110.0 M_POD_00001 publication_doi 10.1039/p29900001871 M_POD_00001 r_factor 4.1 M_POD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_POD_00001 O5 O 0 0.134 6.275 9.440 1 M_POD_00001 C13 C 0 1.257 6.138 9.859 2 M_POD_00001 O4 O 0 1.485 6.012 11.187 3 M_POD_00001 C10 C 0 2.565 6.120 9.124 4 M_POD_00001 C9 C 0 3.541 5.497 10.106 5 M_POD_00001 C12 C 0 2.930 5.878 11.453 6 M_POD_00001 C11 C 0 2.727 5.535 7.721 7 M_POD_00001 C5 C 0 4.205 5.698 7.357 8 M_POD_00001 C6 C 0 5.212 5.905 8.297 9 M_POD_00001 C8 C 0 4.935 5.995 9.810 10 M_POD_00001 O3 O 0 5.932 5.359 10.602 11 M_POD_00001 C7 C 0 6.550 6.097 7.893 12 M_POD_00001 C2 C 0 6.818 6.060 6.555 13 M_POD_00001 C3 C 0 5.831 5.825 5.621 14 M_POD_00001 C4 C 0 4.528 5.640 5.983 15 M_POD_00001 O2 O 0 8.045 6.168 5.923 16 M_POD_00001 C1 C 0 7.700 6.334 4.537 17 M_POD_00001 O1 O 0 6.382 5.793 4.354 18 M_POD_00001 C14 C 0 2.230 4.099 7.587 19 M_POD_00001 C15 C 0 3.123 3.026 7.475 20 M_POD_00001 C16 C 0 2.626 1.726 7.312 21 M_POD_00001 O6 O 0 3.411 0.621 7.161 22 M_POD_00001 C20 C 0 4.832 0.818 7.053 23 M_POD_00001 C17 C 0 1.255 1.489 7.315 24 M_POD_00001 O7 O 0 0.763 0.206 7.244 25 M_POD_00001 C21 C 0 0.526 0.173 5.834 26 M_POD_00001 C18 C 0 0.374 2.557 7.490 27 M_POD_00001 C19 C 0 0.854 3.862 7.581 28 M_POD_00001 O8 O 0 -0.952 2.216 7.577 29 M_POD_00001 C22 C 0 -1.878 3.297 7.780 30 M_POD_00001 H10 H 0 2.804 6.871 9.049 31 M_POD_00001 H9 H 0 3.571 4.578 9.933 32 M_POD_00001 H121 H 0 3.290 6.626 11.811 33 M_POD_00001 H122 H 0 2.980 5.154 12.334 34 M_POD_00001 H11 H 0 2.274 6.157 7.168 35 M_POD_00001 H8 H 0 4.971 6.910 10.074 36 M_POD_00001 HO3 H 0 5.925 4.417 10.503 37 M_POD_00001 H7 H 0 7.341 6.164 8.531 38 M_POD_00001 H4 H 0 3.804 5.475 5.320 39 M_POD_00001 H11A H 0 7.725 7.265 4.365 40 M_POD_00001 H12 H 0 8.358 5.908 4.027 41 M_POD_00001 H15 H 0 4.135 2.945 7.266 42 M_POD_00001 H201 H 0 5.272 -0.246 6.931 43 M_POD_00001 H202 H 0 5.227 1.203 7.807 44 M_POD_00001 H203 H 0 5.020 1.509 6.327 45 M_POD_00001 H211 H 0 1.299 -0.491 5.373 46 M_POD_00001 H212 H 0 0.034 -0.982 5.658 47 M_POD_00001 H213 H 0 0.237 0.581 5.360 48 M_POD_00001 H19 H 0 0.287 4.634 7.584 49 M_POD_00001 H221 H 0 -1.828 3.924 6.961 50 M_POD_00001 H222 H 0 -1.664 3.691 8.630 51 M_POD_00001 H223 H 0 -2.819 2.912 7.953 52 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_POD_00001 O5 C13 DOUB 1 M_POD_00001 C13 O4 SING 2 M_POD_00001 C13 C10 SING 3 M_POD_00001 O4 C12 SING 4 M_POD_00001 C10 C9 SING 5 M_POD_00001 C10 C11 SING 6 M_POD_00001 C10 H10 SING 7 M_POD_00001 C9 C12 SING 8 M_POD_00001 C9 C8 SING 9 M_POD_00001 C9 H9 SING 10 M_POD_00001 C12 H121 SING 11 M_POD_00001 C12 H122 SING 12 M_POD_00001 C11 C5 SING 13 M_POD_00001 C11 C14 SING 14 M_POD_00001 C11 H11 SING 15 M_POD_00001 C5 C6 SING 16 M_POD_00001 C5 C4 DOUB 17 M_POD_00001 C6 C8 SING 18 M_POD_00001 C6 C7 DOUB 19 M_POD_00001 C8 O3 SING 20 M_POD_00001 C8 H8 SING 21 M_POD_00001 O3 HO3 SING 22 M_POD_00001 C7 C2 SING 23 M_POD_00001 C7 H7 SING 24 M_POD_00001 C2 C3 DOUB 25 M_POD_00001 C2 O2 SING 26 M_POD_00001 C3 C4 SING 27 M_POD_00001 C3 O1 SING 28 M_POD_00001 C4 H4 SING 29 M_POD_00001 O2 C1 SING 30 M_POD_00001 C1 O1 SING 31 M_POD_00001 C1 H11A SING 32 M_POD_00001 C1 H12 SING 33 M_POD_00001 C14 C15 SING 34 M_POD_00001 C14 C19 DOUB 35 M_POD_00001 C15 C16 DOUB 36 M_POD_00001 C15 H15 SING 37 M_POD_00001 C16 O6 SING 38 M_POD_00001 C16 C17 SING 39 M_POD_00001 O6 C20 SING 40 M_POD_00001 C20 H201 SING 41 M_POD_00001 C20 H202 SING 42 M_POD_00001 C20 H203 SING 43 M_POD_00001 C17 O7 SING 44 M_POD_00001 C17 C18 DOUB 45 M_POD_00001 O7 C21 SING 46 M_POD_00001 C21 H211 SING 47 M_POD_00001 C21 H212 SING 48 M_POD_00001 C21 H213 SING 49 M_POD_00001 C18 C19 SING 50 M_POD_00001 C18 O8 SING 51 M_POD_00001 C19 H19 SING 52 M_POD_00001 O8 C22 SING 53 M_POD_00001 C22 H221 SING 54 M_POD_00001 C22 H222 SING 55 M_POD_00001 C22 H223 SING 56 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_POD_00001 SMILES 'COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)O)OCO4' M_POD_00001 SMILES_CANONICAL 'COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@@H]5[C@@H]2C(=O)OC5)O)OCO4' M_POD_00001 InChI ;InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 ; M_POD_00001 InChIKey YJGVMLPVUAXIQN-XVVDYKMHSA-N # _pdbx_chem_comp_model_audit.model_id M_POD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_POL_00001 # _pdbx_chem_comp_model.id M_POL_00001 _pdbx_chem_comp_model.comp_id POL # _pdbx_chem_comp_model_reference.model_id M_POL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EXUFOS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_POL_00001 experiment_temperature 120.0 M_POL_00001 publication_doi 10.1107/S0108270104011369 M_POL_00001 r_factor 2.47 M_POL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_POL_00001 O O 0 1.282 -2.137 -1.853 1 M_POL_00001 C1 C 0 0.452 -1.620 -2.890 2 M_POL_00001 C2 C 0 -0.673 -2.570 -3.160 3 M_POL_00001 C3 C 0 -1.664 -2.034 -4.185 4 M_POL_00001 HO H 0 1.716 -1.420 -1.433 5 M_POL_00001 H11 H 0 0.089 -0.740 -2.619 6 M_POL_00001 H12 H 0 0.987 -1.494 -3.713 7 M_POL_00001 H21 H 0 -0.301 -3.427 -3.488 8 M_POL_00001 H22 H 0 -1.152 -2.752 -2.313 9 M_POL_00001 H31 H 0 -2.106 -1.237 -3.826 10 M_POL_00001 H32 H 0 -2.338 -2.720 -4.378 11 M_POL_00001 H33 H 0 -1.189 -1.802 -5.009 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_POL_00001 O C1 SING 1 M_POL_00001 O HO SING 2 M_POL_00001 C1 C2 SING 3 M_POL_00001 C1 H11 SING 4 M_POL_00001 C1 H12 SING 5 M_POL_00001 C2 C3 SING 6 M_POL_00001 C2 H21 SING 7 M_POL_00001 C2 H22 SING 8 M_POL_00001 C3 H31 SING 9 M_POL_00001 C3 H32 SING 10 M_POL_00001 C3 H33 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_POL_00001 SMILES CCCO M_POL_00001 SMILES_CANONICAL CCCO M_POL_00001 InChI InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 M_POL_00001 InChIKey BDERNNFJNOPAEC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_POL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_POY_00001 # _pdbx_chem_comp_model.id M_POY_00001 _pdbx_chem_comp_model.comp_id POY # _pdbx_chem_comp_model_reference.model_id M_POY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZIYWEJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_POY_00001 experiment_temperature 295.0 M_POY_00001 publication_doi None M_POY_00001 r_factor 7.2 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_POY_00001 N1 N 0 -1.910 5.705 11.233 1 M_POY_00001 C2 C 0 -1.112 4.885 10.423 2 M_POY_00001 C3 C 0 -1.887 4.159 9.464 3 M_POY_00001 C4 C 0 -3.248 4.203 9.421 4 M_POY_00001 N5 N 0 -3.969 4.975 10.319 5 M_POY_00001 C6 C 0 -3.327 5.734 11.256 6 M_POY_00001 N7 N 0 -1.528 3.260 8.478 7 M_POY_00001 C8 C 0 -2.678 2.846 7.935 8 M_POY_00001 N9 N 0 -3.775 3.376 8.499 9 M_POY_00001 C10 C 0 -1.211 6.557 12.204 10 M_POY_00001 C11 C 0 -0.957 5.862 13.526 11 M_POY_00001 C12 C 0 -0.179 6.777 14.473 12 M_POY_00001 C13 C 0 1.193 7.173 14.006 13 M_POY_00001 C14 C 0 2.043 7.897 15.013 14 M_POY_00001 C15 C 0 3.395 8.332 14.567 15 M_POY_00001 O16 O 0 1.645 8.160 16.130 16 M_POY_00001 O17 O 0 0.094 4.866 10.540 17 M_POY_00001 O18 O 0 -3.914 6.415 12.063 18 M_POY_00001 C19 C 0 -5.439 4.997 10.276 19 M_POY_00001 C20 C 0 -0.173 2.912 8.023 20 M_POY_00001 C21 C 0 0.491 4.033 7.212 21 M_POY_00001 C22 C 0 -0.230 4.351 5.952 22 M_POY_00001 H8 H 0 -2.723 2.202 7.217 23 M_POY_00001 H10 H 0 -1.751 7.360 12.367 24 M_POY_00001 H10A H 0 -0.355 6.840 11.819 25 M_POY_00001 H11 H 0 -1.815 5.619 13.923 26 M_POY_00001 H11A H 0 -0.438 5.066 13.362 27 M_POY_00001 H12 H 0 -0.104 6.314 15.326 28 M_POY_00001 H12A H 0 -0.712 7.587 14.613 29 M_POY_00001 H13 H 0 1.681 6.353 13.760 30 M_POY_00001 H13A H 0 1.104 7.719 13.212 31 M_POY_00001 H15 H 0 3.536 8.045 13.646 32 M_POY_00001 H15A H 0 4.055 7.923 15.138 33 M_POY_00001 H15B H 0 3.469 9.296 14.617 34 M_POY_00001 H19 H 0 -5.753 4.412 9.571 35 M_POY_00001 H19A H 0 -5.752 5.900 10.113 36 M_POY_00001 H19B H 0 -5.792 4.690 11.131 37 M_POY_00001 H20 H 0 0.384 2.737 8.821 38 M_POY_00001 H20A H 0 -0.211 2.108 7.492 39 M_POY_00001 H21 H 0 1.401 3.758 6.975 40 M_POY_00001 H21A H 0 0.531 4.829 7.755 41 M_POY_00001 H22 H 0 0.189 5.069 5.464 42 M_POY_00001 H22A H 0 -1.172 4.637 6.157 43 M_POY_00001 H22B H 0 -0.217 3.406 5.389 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_POY_00001 N1 C2 SING 1 M_POY_00001 N1 C6 SING 2 M_POY_00001 N1 C10 SING 3 M_POY_00001 C2 C3 SING 4 M_POY_00001 C2 O17 DOUB 5 M_POY_00001 C3 C4 DOUB 6 M_POY_00001 C3 N7 SING 7 M_POY_00001 C4 N5 SING 8 M_POY_00001 C4 N9 SING 9 M_POY_00001 N5 C6 SING 10 M_POY_00001 N5 C19 SING 11 M_POY_00001 C6 O18 DOUB 12 M_POY_00001 N7 C8 SING 13 M_POY_00001 N7 C20 SING 14 M_POY_00001 C8 N9 DOUB 15 M_POY_00001 C10 C11 SING 16 M_POY_00001 C11 C12 SING 17 M_POY_00001 C12 C13 SING 18 M_POY_00001 C13 C14 SING 19 M_POY_00001 C14 C15 SING 20 M_POY_00001 C14 O16 DOUB 21 M_POY_00001 C20 C21 SING 22 M_POY_00001 C21 C22 SING 23 M_POY_00001 C8 H8 SING 24 M_POY_00001 C10 H10 SING 25 M_POY_00001 C10 H10A SING 26 M_POY_00001 C11 H11 SING 27 M_POY_00001 C11 H11A SING 28 M_POY_00001 C12 H12 SING 29 M_POY_00001 C12 H12A SING 30 M_POY_00001 C13 H13 SING 31 M_POY_00001 C13 H13A SING 32 M_POY_00001 C15 H15 SING 33 M_POY_00001 C15 H15A SING 34 M_POY_00001 C15 H15B SING 35 M_POY_00001 C19 H19 SING 36 M_POY_00001 C19 H19A SING 37 M_POY_00001 C19 H19B SING 38 M_POY_00001 C20 H20 SING 39 M_POY_00001 C20 H20A SING 40 M_POY_00001 C21 H21 SING 41 M_POY_00001 C21 H21A SING 42 M_POY_00001 C22 H22 SING 43 M_POY_00001 C22 H22A SING 44 M_POY_00001 C22 H22B SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_POY_00001 SMILES 'CCCn1cnc2c1c(=O)n(c(=O)n2C)CCCCC(=O)C' M_POY_00001 SMILES_CANONICAL 'CCCn1cnc2c1c(=O)n(c(=O)n2C)CCCCC(=O)C' M_POY_00001 InChI ;InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3 ; M_POY_00001 InChIKey RBQOQRRFDPXAGN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_POY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PPI_00001 # _pdbx_chem_comp_model.id M_PPI_00001 _pdbx_chem_comp_model.comp_id PPI # _pdbx_chem_comp_model_reference.model_id M_PPI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VOJFEF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PPI_00001 experiment_temperature 200.0 M_PPI_00001 publication_doi 10.1021/ja00012a057 M_PPI_00001 r_factor 4.8 M_PPI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PPI_00001 C1 C 0 0.580 15.416 -3.289 1 M_PPI_00001 C2 C 0 0.437 16.755 -3.932 2 M_PPI_00001 C3 C 0 0.061 16.685 -5.356 3 M_PPI_00001 O1 O 0 0.352 14.378 -3.826 4 M_PPI_00001 O2 O 0 0.966 15.501 -2.038 5 M_PPI_00001 H21 H 0 -0.213 17.221 -3.483 6 M_PPI_00001 H22 H 0 1.389 17.267 -3.862 7 M_PPI_00001 H31 H 0 0.886 16.230 -5.838 8 M_PPI_00001 H32 H 0 -0.600 16.052 -5.529 9 M_PPI_00001 H33 H 0 0.051 17.683 -5.758 10 M_PPI_00001 HO2 H 0 1.143 14.584 -1.656 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PPI_00001 C1 C2 SING 1 M_PPI_00001 C1 O1 DOUB 2 M_PPI_00001 C1 O2 SING 3 M_PPI_00001 C2 C3 SING 4 M_PPI_00001 C2 H21 SING 5 M_PPI_00001 C2 H22 SING 6 M_PPI_00001 C3 H31 SING 7 M_PPI_00001 C3 H32 SING 8 M_PPI_00001 C3 H33 SING 9 M_PPI_00001 O2 HO2 SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PPI_00001 SMILES 'CCC(=O)O' M_PPI_00001 SMILES_CANONICAL 'CCC(=O)O' M_PPI_00001 InChI 'InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)' M_PPI_00001 InChIKey XBDQKXXYIPTUBI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PPI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PRA_00001 # _pdbx_chem_comp_model.id M_PRA_00001 _pdbx_chem_comp_model.comp_id PRA # _pdbx_chem_comp_model_reference.model_id M_PRA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MOKVAK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PRA_00001 experiment_temperature 173.0 M_PRA_00001 publication_doi 10.1107/S0108270108036500 M_PRA_00001 r_factor 2.32 M_PRA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PRA_00001 C1 C 0 1.492 7.174 9.424 1 M_PRA_00001 C2 C 0 1.567 5.951 8.535 2 M_PRA_00001 C3 C 0 1.580 4.672 9.360 3 M_PRA_00001 "C1'" C 0 1.595 3.380 8.580 4 M_PRA_00001 "C2'" C 0 1.631 3.323 7.196 5 M_PRA_00001 "C3'" C 0 1.626 2.100 6.527 6 M_PRA_00001 "C4'" C 0 1.594 0.924 7.234 7 M_PRA_00001 "C5'" C 0 1.561 0.959 8.619 8 M_PRA_00001 "C6'" C 0 1.561 2.176 9.276 9 M_PRA_00001 N N 1 1.433 8.432 8.623 10 M_PRA_00001 H11 H 0 0.687 7.113 9.998 11 M_PRA_00001 H12 H 0 2.286 7.198 10.015 12 M_PRA_00001 H21 H 0 2.388 5.994 7.983 13 M_PRA_00001 H22 H 0 0.788 5.940 7.924 14 M_PRA_00001 H31 H 0 0.783 4.673 9.946 15 M_PRA_00001 H32 H 0 2.378 4.690 9.946 16 M_PRA_00001 "H2'" H 0 1.659 4.130 6.696 17 M_PRA_00001 "H3'" H 0 1.645 2.079 5.577 18 M_PRA_00001 "H4'" H 0 1.593 0.091 6.777 19 M_PRA_00001 "H5'" H 0 1.539 0.149 9.115 20 M_PRA_00001 "H6'" H 0 1.538 2.190 10.225 21 M_PRA_00001 HN1 H 0 1.288 9.150 9.078 22 M_PRA_00001 HN2 H 0 0.759 8.418 8.086 23 M_PRA_00001 HN3 H 0 2.137 8.572 8.194 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PRA_00001 C1 C2 SING 1 M_PRA_00001 C1 N SING 2 M_PRA_00001 C1 H11 SING 3 M_PRA_00001 C1 H12 SING 4 M_PRA_00001 C2 C3 SING 5 M_PRA_00001 C2 H21 SING 6 M_PRA_00001 C2 H22 SING 7 M_PRA_00001 C3 "C1'" SING 8 M_PRA_00001 C3 H31 SING 9 M_PRA_00001 C3 H32 SING 10 M_PRA_00001 "C1'" "C2'" DOUB 11 M_PRA_00001 "C1'" "C6'" SING 12 M_PRA_00001 "C2'" "C3'" SING 13 M_PRA_00001 "C2'" "H2'" SING 14 M_PRA_00001 "C3'" "C4'" DOUB 15 M_PRA_00001 "C3'" "H3'" SING 16 M_PRA_00001 "C4'" "C5'" SING 17 M_PRA_00001 "C4'" "H4'" SING 18 M_PRA_00001 "C5'" "C6'" DOUB 19 M_PRA_00001 "C5'" "H5'" SING 20 M_PRA_00001 "C6'" "H6'" SING 21 M_PRA_00001 N HN1 SING 22 M_PRA_00001 N HN2 SING 23 M_PRA_00001 N HN3 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PRA_00001 SMILES 'c1ccc(cc1)CCC[NH3+]' M_PRA_00001 SMILES_CANONICAL 'c1ccc(cc1)CCC[NH3+]' M_PRA_00001 InChI InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1 M_PRA_00001 InChIKey LYUQWQRTDLVQGA-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_PRA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PRL_00001 # _pdbx_chem_comp_model.id M_PRL_00001 _pdbx_chem_comp_model.comp_id PRL # _pdbx_chem_comp_model_reference.model_id M_PRL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PROFLV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PRL_00001 experiment_temperature 295.0 M_PRL_00001 publication_doi 10.1107/S0567740876008170 M_PRL_00001 r_factor 9.28 M_PRL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PRL_00001 C1 C 0 2.481 -6.128 -0.744 1 M_PRL_00001 C2 C 0 3.628 -5.805 -1.337 2 M_PRL_00001 C3 C 0 3.609 -5.154 -2.637 3 M_PRL_00001 C4 C 0 2.378 -4.831 -3.173 4 M_PRL_00001 C5 C 0 -2.378 -4.831 -3.173 5 M_PRL_00001 C6 C 0 -3.609 -5.154 -2.637 6 M_PRL_00001 C7 C 0 -3.628 -5.805 -1.337 7 M_PRL_00001 C8 C 0 -2.481 -6.128 -0.744 8 M_PRL_00001 C9 C 0 -0.000 -6.065 -0.618 9 M_PRL_00001 N10 N 0 -0.000 -4.765 -3.095 10 M_PRL_00001 C11 C 0 1.148 -5.122 -2.515 11 M_PRL_00001 C12 C 0 -1.219 -5.772 -1.240 12 M_PRL_00001 C13 C 0 1.219 -5.772 -1.240 13 M_PRL_00001 C14 C 0 -1.148 -5.122 -2.515 14 M_PRL_00001 N15 N 0 4.777 -5.000 -3.324 15 M_PRL_00001 N16 N 0 -4.777 -5.000 -3.324 16 M_PRL_00001 H1 H 0 2.319 -6.794 -0.173 17 M_PRL_00001 H2 H 0 4.696 -6.222 -1.178 18 M_PRL_00001 H4 H 0 2.435 -4.549 -4.271 19 M_PRL_00001 H5 H 0 -2.435 -4.549 -4.271 20 M_PRL_00001 H7 H 0 -4.696 -6.222 -1.178 21 M_PRL_00001 H8 H 0 -2.319 -6.794 -0.173 22 M_PRL_00001 H9 H 0 -0.000 -6.076 0.398 23 M_PRL_00001 HNF1 H 0 4.725 -4.461 -4.098 24 M_PRL_00001 HNF2 H 0 5.783 -4.755 -3.071 25 M_PRL_00001 HNG1 H 0 -5.783 -4.755 -3.071 26 M_PRL_00001 HNG2 H 0 -4.725 -4.461 -4.098 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PRL_00001 C1 C2 DOUB 1 M_PRL_00001 C1 C13 SING 2 M_PRL_00001 C1 H1 SING 3 M_PRL_00001 C2 C3 SING 4 M_PRL_00001 C2 H2 SING 5 M_PRL_00001 C3 C4 DOUB 6 M_PRL_00001 C3 N15 SING 7 M_PRL_00001 C4 C11 SING 8 M_PRL_00001 C4 H4 SING 9 M_PRL_00001 C5 C6 DOUB 10 M_PRL_00001 C5 C14 SING 11 M_PRL_00001 C5 H5 SING 12 M_PRL_00001 C6 C7 SING 13 M_PRL_00001 C6 N16 SING 14 M_PRL_00001 C7 C8 DOUB 15 M_PRL_00001 C7 H7 SING 16 M_PRL_00001 C8 C12 SING 17 M_PRL_00001 C8 H8 SING 18 M_PRL_00001 C9 C12 DOUB 19 M_PRL_00001 C9 C13 SING 20 M_PRL_00001 C9 H9 SING 21 M_PRL_00001 N10 C11 SING 22 M_PRL_00001 N10 C14 DOUB 23 M_PRL_00001 C11 C13 DOUB 24 M_PRL_00001 C12 C14 SING 25 M_PRL_00001 N15 HNF1 SING 26 M_PRL_00001 N15 HNF2 SING 27 M_PRL_00001 N16 HNG1 SING 28 M_PRL_00001 N16 HNG2 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PRL_00001 SMILES 'c1cc(cc2c1cc3ccc(cc3n2)N)N' M_PRL_00001 SMILES_CANONICAL 'c1cc(cc2c1cc3ccc(cc3n2)N)N' M_PRL_00001 InChI 'InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2' M_PRL_00001 InChIKey WDVSHHCDHLJJJR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PRL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PRZ_00001 # _pdbx_chem_comp_model.id M_PRZ_00001 _pdbx_chem_comp_model.comp_id PRZ # _pdbx_chem_comp_model_reference.model_id M_PRZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HAMBOM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PRZ_00001 experiment_temperature 123.0 M_PRZ_00001 publication_doi 10.1021/ja00074a013 M_PRZ_00001 r_factor 5.2 M_PRZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PRZ_00001 N1 N 0 7.982 4.760 10.713 1 M_PRZ_00001 C2 C 0 6.947 4.805 11.517 2 M_PRZ_00001 C3 C 0 7.145 5.123 12.896 3 M_PRZ_00001 N4 N 0 8.318 5.363 13.416 4 M_PRZ_00001 C5 C 0 9.362 5.274 12.582 5 M_PRZ_00001 C6 C 0 9.203 4.974 11.260 6 M_PRZ_00001 C21 C 0 5.571 4.563 10.989 7 M_PRZ_00001 C22 C 0 5.046 3.134 11.238 8 M_PRZ_00001 C23 C 0 5.897 2.096 10.500 9 M_PRZ_00001 C24 C 0 3.580 3.047 10.809 10 M_PRZ_00001 O31 O 0 6.035 5.173 13.660 11 M_PRZ_00001 C31 C 0 6.179 5.689 14.999 12 M_PRZ_00001 H5 H 0 10.284 5.425 12.940 13 M_PRZ_00001 H6 H 0 10.010 4.910 10.672 14 M_PRZ_00001 H212 H 0 4.946 5.212 11.426 15 M_PRZ_00001 H211 H 0 5.574 4.717 10.000 16 M_PRZ_00001 H22 H 0 5.128 2.931 12.214 17 M_PRZ_00001 H233 H 0 6.997 2.163 10.798 18 M_PRZ_00001 H232 H 0 5.819 2.257 9.516 19 M_PRZ_00001 H231 H 0 5.558 1.180 10.716 20 M_PRZ_00001 H243 H 0 3.195 2.174 11.109 21 M_PRZ_00001 H242 H 0 3.070 3.798 11.230 22 M_PRZ_00001 H241 H 0 3.490 3.120 9.795 23 M_PRZ_00001 H313 H 0 6.905 5.194 15.550 24 M_PRZ_00001 H312 H 0 5.304 5.605 15.476 25 M_PRZ_00001 H311 H 0 6.436 6.654 14.941 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PRZ_00001 N1 C2 DOUB 1 M_PRZ_00001 N1 C6 SING 2 M_PRZ_00001 C2 C3 SING 3 M_PRZ_00001 C2 C21 SING 4 M_PRZ_00001 C3 N4 DOUB 5 M_PRZ_00001 C3 O31 SING 6 M_PRZ_00001 N4 C5 SING 7 M_PRZ_00001 C5 C6 DOUB 8 M_PRZ_00001 C5 H5 SING 9 M_PRZ_00001 C6 H6 SING 10 M_PRZ_00001 C21 C22 SING 11 M_PRZ_00001 C21 H212 SING 12 M_PRZ_00001 C21 H211 SING 13 M_PRZ_00001 C22 C23 SING 14 M_PRZ_00001 C22 C24 SING 15 M_PRZ_00001 C22 H22 SING 16 M_PRZ_00001 C23 H233 SING 17 M_PRZ_00001 C23 H232 SING 18 M_PRZ_00001 C23 H231 SING 19 M_PRZ_00001 C24 H243 SING 20 M_PRZ_00001 C24 H242 SING 21 M_PRZ_00001 C24 H241 SING 22 M_PRZ_00001 O31 C31 SING 23 M_PRZ_00001 C31 H313 SING 24 M_PRZ_00001 C31 H312 SING 25 M_PRZ_00001 C31 H311 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PRZ_00001 SMILES 'CC(C)Cc1c(nccn1)OC' M_PRZ_00001 SMILES_CANONICAL 'CC(C)Cc1c(nccn1)OC' M_PRZ_00001 InChI 'InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3' M_PRZ_00001 InChIKey UXFSPRAGHGMRSQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PRZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PS5_00001 # _pdbx_chem_comp_model.id M_PS5_00001 _pdbx_chem_comp_model.comp_id PS5 # _pdbx_chem_comp_model_reference.model_id M_PS5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIDGEF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PS5_00001 experiment_temperature 213.0 M_PS5_00001 publication_doi '10.1016/0022-5088(88)90070-7' M_PS5_00001 r_factor 5.2 M_PS5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PS5_00001 S1 S -1 3.402 18.124 13.517 1 M_PS5_00001 S2 S 0 4.818 19.539 13.177 2 M_PS5_00001 S3 S 0 5.756 20.047 14.930 3 M_PS5_00001 S4 S 0 6.852 18.407 15.554 4 M_PS5_00001 S5 S -1 8.323 17.963 14.216 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PS5_00001 S1 S2 SING 1 M_PS5_00001 S2 S3 SING 2 M_PS5_00001 S3 S4 SING 3 M_PS5_00001 S4 S5 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PS5_00001 SMILES '[S-]SSS[S-]' M_PS5_00001 SMILES_CANONICAL '[S-]SSS[S-]' M_PS5_00001 InChI InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-2 M_PS5_00001 InChIKey FBNHIFPJXGPDIP-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_PS5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PS9_00001 # _pdbx_chem_comp_model.id M_PS9_00001 _pdbx_chem_comp_model.comp_id PS9 # _pdbx_chem_comp_model_reference.model_id M_PS9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FURHUV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PS9_00001 experiment_temperature 295.0 M_PS9_00001 publication_doi 10.1107/S0108270187088152 M_PS9_00001 r_factor 1.9 M_PS9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PS9_00001 S2 S 0 8.956 -0.609 -1.189 1 M_PS9_00001 S3 S 0 9.357 -2.608 -1.189 2 M_PS9_00001 S4 S 0 10.911 -2.956 0.100 3 M_PS9_00001 S5 S 0 10.107 -3.605 1.867 4 M_PS9_00001 S6 S 0 10.088 -2.029 3.170 5 M_PS9_00001 S7 S 0 8.225 -1.188 3.170 6 M_PS9_00001 S8 S 0 8.206 0.389 1.867 7 M_PS9_00001 S9 S 0 7.402 -0.260 0.100 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PS9_00001 S9 S2 SING 1 M_PS9_00001 S2 S3 SING 2 M_PS9_00001 S3 S4 SING 3 M_PS9_00001 S4 S5 SING 4 M_PS9_00001 S6 S5 SING 5 M_PS9_00001 S7 S6 SING 6 M_PS9_00001 S8 S7 SING 7 M_PS9_00001 S9 S8 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PS9_00001 SMILES S1SSSSSSS1 M_PS9_00001 SMILES_CANONICAL S1SSSSSSS1 M_PS9_00001 InChI InChI=1S/S8/c1-2-4-6-8-7-5-3-1 M_PS9_00001 InChIKey JLQNHALFVCURHW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PS9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PSL_00001 # _pdbx_chem_comp_model.id M_PSL_00001 _pdbx_chem_comp_model.comp_id PSL # _pdbx_chem_comp_model_reference.model_id M_PSL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIXTIN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PSL_00001 experiment_temperature 140.0 M_PSL_00001 publication_doi 10.1107/S0108270186096191 M_PSL_00001 r_factor 4.6 M_PSL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PSL_00001 S1 S 0 10.800 4.689 10.480 1 M_PSL_00001 O1 O -1 9.605 4.235 11.129 2 M_PSL_00001 O2 O 0 10.574 5.343 9.224 3 M_PSL_00001 O3 O 0 11.705 5.422 11.343 4 M_PSL_00001 S2 S 0 13.147 3.170 9.721 5 M_PSL_00001 O4 O 0 13.153 1.901 9.047 6 M_PSL_00001 O5 O 0 11.525 3.279 10.137 7 M_PSL_00001 O6 O 0 13.406 4.303 8.876 8 M_PSL_00001 O7 O -1 13.823 3.169 10.987 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PSL_00001 S1 O1 SING 1 M_PSL_00001 S1 O2 DOUB 2 M_PSL_00001 S1 O3 DOUB 3 M_PSL_00001 S1 O5 SING 4 M_PSL_00001 S2 O4 DOUB 5 M_PSL_00001 S2 O5 SING 6 M_PSL_00001 S2 O6 DOUB 7 M_PSL_00001 S2 O7 SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PSL_00001 SMILES '[O-]S(=O)(=O)OS(=O)(=O)[O-]' M_PSL_00001 SMILES_CANONICAL '[O-]S(=O)(=O)OS(=O)(=O)[O-]' M_PSL_00001 InChI 'InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2' M_PSL_00001 InChIKey VFNGKCDDZUSWLR-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_PSL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PTO_00001 # _pdbx_chem_comp_model.id M_PTO_00001 _pdbx_chem_comp_model.comp_id PTO # _pdbx_chem_comp_model_reference.model_id M_PTO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PTROPN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PTO_00001 experiment_temperature 295.0 M_PTO_00001 publication_doi 10.1107/S0365110X67002890 M_PTO_00001 r_factor 11.4 M_PTO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PTO_00001 C1 C 0 1.795 0.259 1.216 1 M_PTO_00001 C2 C 0 2.019 1.774 1.120 2 M_PTO_00001 C3 C 0 2.638 2.362 2.348 3 M_PTO_00001 C4 C 0 2.019 1.774 3.575 4 M_PTO_00001 C5 C 0 1.795 0.259 3.479 5 M_PTO_00001 C6 C 0 3.138 -0.465 3.121 6 M_PTO_00001 C7 C 0 3.138 -0.465 1.575 7 M_PTO_00001 N8 N 0 0.911 0.036 2.348 8 M_PTO_00001 C9 C 0 0.326 -1.298 2.348 9 M_PTO_00001 O3 O 0 2.493 3.772 2.348 10 M_PTO_00001 H1 H 0 1.356 -0.116 0.310 11 M_PTO_00001 H21 H 0 1.107 2.280 0.930 12 M_PTO_00001 H22 H 0 2.640 2.006 0.291 13 M_PTO_00001 H3 H 0 3.683 2.259 2.348 14 M_PTO_00001 H41 H 0 1.107 2.280 3.766 15 M_PTO_00001 H42 H 0 2.640 2.006 4.404 16 M_PTO_00001 H5 H 0 1.356 -0.116 4.386 17 M_PTO_00001 H61 H 0 3.955 0.127 3.493 18 M_PTO_00001 H62 H 0 3.105 -1.467 3.493 19 M_PTO_00001 H71 H 0 3.955 0.127 1.202 20 M_PTO_00001 H72 H 0 3.105 -1.467 1.202 21 M_PTO_00001 H91 H 0 1.115 -2.079 2.348 22 M_PTO_00001 H92 H 0 -0.313 -1.615 1.484 23 M_PTO_00001 H93 H 0 -0.313 -1.615 3.212 24 M_PTO_00001 HO3 H 0 3.562 4.423 2.348 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PTO_00001 C1 C2 SING 1 M_PTO_00001 C1 C7 SING 2 M_PTO_00001 C1 N8 SING 3 M_PTO_00001 C1 H1 SING 4 M_PTO_00001 C2 C3 SING 5 M_PTO_00001 C2 H21 SING 6 M_PTO_00001 C2 H22 SING 7 M_PTO_00001 C3 C4 SING 8 M_PTO_00001 C3 O3 SING 9 M_PTO_00001 C3 H3 SING 10 M_PTO_00001 C4 C5 SING 11 M_PTO_00001 C4 H41 SING 12 M_PTO_00001 C4 H42 SING 13 M_PTO_00001 C5 C6 SING 14 M_PTO_00001 C5 N8 SING 15 M_PTO_00001 C5 H5 SING 16 M_PTO_00001 C6 C7 SING 17 M_PTO_00001 C6 H61 SING 18 M_PTO_00001 C6 H62 SING 19 M_PTO_00001 C7 H71 SING 20 M_PTO_00001 C7 H72 SING 21 M_PTO_00001 N8 C9 SING 22 M_PTO_00001 C9 H91 SING 23 M_PTO_00001 C9 H92 SING 24 M_PTO_00001 C9 H93 SING 25 M_PTO_00001 O3 HO3 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PTO_00001 SMILES 'CN1C2CCC1CC(C2)O' M_PTO_00001 SMILES_CANONICAL 'CN1[C@@H]2CC[C@H]1CC(C2)O' M_PTO_00001 InChI 'InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-' M_PTO_00001 InChIKey CYHOMWAPJJPNMW-RNLVFQAGSA-N # _pdbx_chem_comp_model_audit.model_id M_PTO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PTQ_00001 # _pdbx_chem_comp_model.id M_PTQ_00001 _pdbx_chem_comp_model.comp_id PTQ # _pdbx_chem_comp_model_reference.model_id M_PTQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AYUFEG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PTQ_00001 experiment_temperature 173.0 M_PTQ_00001 publication_doi 10.1107/S1600536811031667 M_PTQ_00001 r_factor 5.77 M_PTQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PTQ_00001 C1 C 0 0.707 12.871 34.125 1 M_PTQ_00001 O1 O 0 1.115 11.518 33.987 2 M_PTQ_00001 S1 S 0 1.845 13.706 35.249 3 M_PTQ_00001 C2 C 0 0.655 13.529 32.754 4 M_PTQ_00001 O2 O 0 0.235 14.893 32.858 5 M_PTQ_00001 C3 C 0 -0.280 12.763 31.839 6 M_PTQ_00001 O3 O 0 -0.357 13.328 30.538 7 M_PTQ_00001 C4 C 0 0.080 11.269 31.802 8 M_PTQ_00001 O4 O 0 1.318 11.112 31.119 9 M_PTQ_00001 C5 C 0 0.179 10.759 33.230 10 M_PTQ_00001 O5 O 0 0.483 8.853 34.672 11 M_PTQ_00001 C6 C 0 0.602 9.301 33.317 12 M_PTQ_00001 C7 C 0 0.795 13.952 36.705 13 M_PTQ_00001 C8 C 0 0.276 12.667 37.366 14 M_PTQ_00001 C9 C 0 1.348 11.884 38.095 15 M_PTQ_00001 C10 C 0 1.910 10.722 37.513 16 M_PTQ_00001 C11 C 0 2.843 9.996 38.203 17 M_PTQ_00001 C12 C 0 3.308 10.392 39.449 18 M_PTQ_00001 C13 C 0 2.778 11.540 40.007 19 M_PTQ_00001 C14 C 0 1.818 12.267 39.340 20 M_PTQ_00001 H1 H 0 -0.209 12.891 34.523 21 M_PTQ_00001 H2 H 0 1.573 13.509 32.359 22 M_PTQ_00001 HO2 H 0 -0.461 15.210 32.512 23 M_PTQ_00001 H3 H 0 -1.194 12.830 32.239 24 M_PTQ_00001 HO3 H 0 0.417 13.417 30.227 25 M_PTQ_00001 H4 H 0 -0.635 10.765 31.316 26 M_PTQ_00001 HO4 H 0 1.543 10.303 31.129 27 M_PTQ_00001 H5 H 0 -0.720 10.851 33.658 28 M_PTQ_00001 HO5 H 0 1.208 8.506 34.917 29 M_PTQ_00001 H6 H 0 1.539 9.204 33.013 30 M_PTQ_00001 H6A H 0 0.027 8.748 32.731 31 M_PTQ_00001 H7 H 0 1.309 14.465 37.379 32 M_PTQ_00001 H7A H 0 0.017 14.503 36.440 33 M_PTQ_00001 H8 H 0 -0.440 12.904 38.008 34 M_PTQ_00001 H8A H 0 -0.125 12.089 36.667 35 M_PTQ_00001 H10 H 0 1.640 10.446 36.647 36 M_PTQ_00001 H11 H 0 3.186 9.197 37.818 37 M_PTQ_00001 H12 H 0 3.971 9.888 39.904 38 M_PTQ_00001 H13 H 0 3.080 11.831 40.860 39 M_PTQ_00001 H14 H 0 1.468 13.051 39.747 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PTQ_00001 C1 O1 SING 1 M_PTQ_00001 C1 S1 SING 2 M_PTQ_00001 C1 C2 SING 3 M_PTQ_00001 O1 C5 SING 4 M_PTQ_00001 S1 C7 SING 5 M_PTQ_00001 C2 O2 SING 6 M_PTQ_00001 C2 C3 SING 7 M_PTQ_00001 C3 O3 SING 8 M_PTQ_00001 C3 C4 SING 9 M_PTQ_00001 C4 O4 SING 10 M_PTQ_00001 C4 C5 SING 11 M_PTQ_00001 C5 C6 SING 12 M_PTQ_00001 O5 C6 SING 13 M_PTQ_00001 C7 C8 SING 14 M_PTQ_00001 C8 C9 SING 15 M_PTQ_00001 C9 C10 DOUB 16 M_PTQ_00001 C9 C14 SING 17 M_PTQ_00001 C10 C11 SING 18 M_PTQ_00001 C11 C12 DOUB 19 M_PTQ_00001 C12 C13 SING 20 M_PTQ_00001 C13 C14 DOUB 21 M_PTQ_00001 C1 H1 SING 22 M_PTQ_00001 C2 H2 SING 23 M_PTQ_00001 O2 HO2 SING 24 M_PTQ_00001 C3 H3 SING 25 M_PTQ_00001 O3 HO3 SING 26 M_PTQ_00001 C4 H4 SING 27 M_PTQ_00001 O4 HO4 SING 28 M_PTQ_00001 C5 H5 SING 29 M_PTQ_00001 O5 HO5 SING 30 M_PTQ_00001 C6 H6 SING 31 M_PTQ_00001 C6 H6A SING 32 M_PTQ_00001 C7 H7 SING 33 M_PTQ_00001 C7 H7A SING 34 M_PTQ_00001 C8 H8 SING 35 M_PTQ_00001 C8 H8A SING 36 M_PTQ_00001 C10 H10 SING 37 M_PTQ_00001 C11 H11 SING 38 M_PTQ_00001 C12 H12 SING 39 M_PTQ_00001 C13 H13 SING 40 M_PTQ_00001 C14 H14 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PTQ_00001 SMILES 'c1ccc(cc1)CCSC2C(C(C(C(O2)CO)O)O)O' M_PTQ_00001 SMILES_CANONICAL 'c1ccc(cc1)CCS[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O' M_PTQ_00001 InChI ;InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1 ; M_PTQ_00001 InChIKey ZNAMMSOYKPMPGC-HTOAHKCRSA-N # _pdbx_chem_comp_model_audit.model_id M_PTQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PTW_00001 # _pdbx_chem_comp_model.id M_PTW_00001 _pdbx_chem_comp_model.comp_id PTW # _pdbx_chem_comp_model_reference.model_id M_PTW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TAZPAD01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PTW_00001 experiment_temperature 295.0 M_PTW_00001 publication_doi 10.1107/S0108768101017128 M_PTW_00001 r_factor 25.0 M_PTW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PTW_00001 N1 N 0 0.276 0.366 2.753 1 M_PTW_00001 P1 P 0 0.000 0.000 0.000 2 M_PTW_00001 N2 N 0 2.241 0.928 1.382 3 M_PTW_00001 N3 N 0 0.276 2.410 1.382 4 M_PTW_00001 C16 C 0 -0.366 -0.485 1.754 5 M_PTW_00001 C17 C 0 -0.161 1.756 2.617 6 M_PTW_00001 C18 C 0 -0.366 1.807 0.215 7 M_PTW_00001 C19 C 0 1.734 0.327 2.616 8 M_PTW_00001 C20 C 0 1.838 0.145 0.215 9 M_PTW_00001 C21 C 0 1.733 2.298 1.294 10 M_PTW_00001 H16 H 0 -0.027 -1.499 1.900 11 M_PTW_00001 H16A H 0 -1.434 -0.438 1.900 12 M_PTW_00001 H17 H 0 0.311 2.296 3.420 13 M_PTW_00001 H17A H 0 -1.234 1.826 2.720 14 M_PTW_00001 H18 H 0 -0.027 2.326 -0.668 15 M_PTW_00001 H18A H 0 -1.434 1.924 0.314 16 M_PTW_00001 H19 H 0 2.095 -0.685 2.720 17 M_PTW_00001 H19A H 0 2.123 0.929 3.420 18 M_PTW_00001 H20 H 0 2.244 0.613 -0.668 19 M_PTW_00001 H20A H 0 2.244 -0.850 0.314 20 M_PTW_00001 H21 H 0 2.123 2.814 2.155 21 M_PTW_00001 H21A H 0 2.095 2.777 0.396 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PTW_00001 N1 C16 SING 1 M_PTW_00001 N1 C17 SING 2 M_PTW_00001 N1 C19 SING 3 M_PTW_00001 P1 C16 SING 4 M_PTW_00001 P1 C18 SING 5 M_PTW_00001 P1 C20 SING 6 M_PTW_00001 N2 C19 SING 7 M_PTW_00001 N2 C20 SING 8 M_PTW_00001 N2 C21 SING 9 M_PTW_00001 N3 C17 SING 10 M_PTW_00001 N3 C18 SING 11 M_PTW_00001 N3 C21 SING 12 M_PTW_00001 C16 H16 SING 13 M_PTW_00001 C16 H16A SING 14 M_PTW_00001 C17 H17 SING 15 M_PTW_00001 C17 H17A SING 16 M_PTW_00001 C18 H18 SING 17 M_PTW_00001 C18 H18A SING 18 M_PTW_00001 C19 H19 SING 19 M_PTW_00001 C19 H19A SING 20 M_PTW_00001 C20 H20 SING 21 M_PTW_00001 C20 H20A SING 22 M_PTW_00001 C21 H21 SING 23 M_PTW_00001 C21 H21A SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PTW_00001 SMILES 'C1N2CN3CN1CP(C2)C3' M_PTW_00001 SMILES_CANONICAL 'C1N2CN3CN1CP(C2)C3' M_PTW_00001 InChI 'InChI=1S/C6H12N3P/c1-7-2-9-3-8(1)5-10(4-7)6-9/h1-6H2' M_PTW_00001 InChIKey FXXRPTKTLVHPAR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PTW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PUT_00001 # _pdbx_chem_comp_model.id M_PUT_00001 _pdbx_chem_comp_model.comp_id PUT # _pdbx_chem_comp_model_reference.model_id M_PUT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIXDUM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PUT_00001 experiment_temperature 123.0 M_PUT_00001 publication_doi None M_PUT_00001 r_factor 3.41 M_PUT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PUT_00001 N2 N 0 3.686 3.431 1.484 1 M_PUT_00001 C4 C 0 3.493 2.424 2.548 2 M_PUT_00001 C3 C 0 2.447 2.897 3.544 3 M_PUT_00001 C2 C 0 2.194 1.892 4.659 4 M_PUT_00001 C1 C 0 1.147 2.366 5.654 5 M_PUT_00001 N1 N 0 0.955 1.358 6.719 6 M_PUT_00001 HN21 H 0 3.999 4.153 1.836 7 M_PUT_00001 HN22 H 0 4.315 3.148 0.890 8 M_PUT_00001 H41 H 0 4.346 2.224 3.004 9 M_PUT_00001 H42 H 0 3.192 1.599 2.118 10 M_PUT_00001 H31 H 0 2.722 3.746 3.910 11 M_PUT_00001 H32 H 0 1.598 3.068 3.082 12 M_PUT_00001 H21 H 0 3.042 1.721 5.121 13 M_PUT_00001 H22 H 0 1.918 1.043 4.292 14 M_PUT_00001 H11 H 0 1.448 3.191 6.084 15 M_PUT_00001 H12 H 0 0.294 2.565 5.199 16 M_PUT_00001 HN11 H 0 0.325 1.642 7.312 17 M_PUT_00001 HN12 H 0 0.641 0.637 6.367 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PUT_00001 N2 C4 SING 1 M_PUT_00001 N2 HN21 SING 2 M_PUT_00001 N2 HN22 SING 3 M_PUT_00001 C4 C3 SING 4 M_PUT_00001 C4 H41 SING 5 M_PUT_00001 C4 H42 SING 6 M_PUT_00001 C3 C2 SING 7 M_PUT_00001 C3 H31 SING 8 M_PUT_00001 C3 H32 SING 9 M_PUT_00001 C2 C1 SING 10 M_PUT_00001 C2 H21 SING 11 M_PUT_00001 C2 H22 SING 12 M_PUT_00001 C1 N1 SING 13 M_PUT_00001 C1 H11 SING 14 M_PUT_00001 C1 H12 SING 15 M_PUT_00001 N1 HN11 SING 16 M_PUT_00001 N1 HN12 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PUT_00001 SMILES 'C(CCN)CN' M_PUT_00001 SMILES_CANONICAL 'C(CCN)CN' M_PUT_00001 InChI InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 M_PUT_00001 InChIKey KIDHWZJUCRJVML-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PUT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PVS_00001 # _pdbx_chem_comp_model.id M_PVS_00001 _pdbx_chem_comp_model.comp_id PVS # _pdbx_chem_comp_model_reference.model_id M_PVS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PENYIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PVS_00001 experiment_temperature 160.0 M_PVS_00001 publication_doi 10.1107/S0108270198004508 M_PVS_00001 r_factor 3.0 M_PVS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PVS_00001 S S 0 2.306 3.474 0.909 1 M_PVS_00001 O1 O 0 1.875 2.103 1.040 2 M_PVS_00001 O2 O 0 3.527 3.883 1.562 3 M_PVS_00001 C7 C 0 1.027 4.533 1.474 4 M_PVS_00001 C1 C 0 2.465 3.843 -0.815 5 M_PVS_00001 C2 C 0 1.686 3.145 -1.733 6 M_PVS_00001 C3 C 0 1.894 3.382 -3.090 7 M_PVS_00001 C4 C 0 2.841 4.306 -3.502 8 M_PVS_00001 C5 C 0 3.579 5.015 -2.573 9 M_PVS_00001 C6 C 0 3.393 4.791 -1.212 10 M_PVS_00001 H2 H 0 1.030 2.524 -1.442 11 M_PVS_00001 H3 H 0 1.383 2.908 -3.736 12 M_PVS_00001 H4 H 0 2.984 4.453 -4.430 13 M_PVS_00001 H5 H 0 4.216 5.658 -2.865 14 M_PVS_00001 H6 H 0 3.894 5.278 -0.569 15 M_PVS_00001 H7 H 0 1.125 5.474 1.391 16 M_PVS_00001 C8 C 0 -0.064 4.037 2.010 17 M_PVS_00001 H8 H 0 -0.166 3.096 2.095 18 M_PVS_00001 H8A H 0 -0.752 4.618 2.314 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PVS_00001 S C1 SING 1 M_PVS_00001 S C7 SING 2 M_PVS_00001 O1 S DOUB 3 M_PVS_00001 O2 S DOUB 4 M_PVS_00001 C1 C6 SING 5 M_PVS_00001 C2 C1 DOUB 6 M_PVS_00001 C2 C3 SING 7 M_PVS_00001 C2 H2 SING 8 M_PVS_00001 C3 C4 DOUB 9 M_PVS_00001 C3 H3 SING 10 M_PVS_00001 C4 C5 SING 11 M_PVS_00001 C4 H4 SING 12 M_PVS_00001 C5 H5 SING 13 M_PVS_00001 C6 C5 DOUB 14 M_PVS_00001 C6 H6 SING 15 M_PVS_00001 C7 H7 SING 16 M_PVS_00001 C7 C8 DOUB 17 M_PVS_00001 C8 H8 SING 18 M_PVS_00001 C8 H8A SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PVS_00001 SMILES 'C=CS(=O)(=O)c1ccccc1' M_PVS_00001 SMILES_CANONICAL 'C=CS(=O)(=O)c1ccccc1' M_PVS_00001 InChI 'InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2' M_PVS_00001 InChIKey UJTPZISIAWDGFF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PVS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PXY_00001 # _pdbx_chem_comp_model.id M_PXY_00001 _pdbx_chem_comp_model.comp_id PXY # _pdbx_chem_comp_model_reference.model_id M_PXY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MECXAT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PXY_00001 experiment_temperature 170.0 M_PXY_00001 publication_doi 10.1021/ol0000105 M_PXY_00001 r_factor 2.5 M_PXY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PXY_00001 C1 C 0 0.675 4.140 4.086 1 M_PXY_00001 C2 C 0 0.515 4.433 5.484 2 M_PXY_00001 C3 C 0 -0.510 5.229 5.760 3 M_PXY_00001 C4 C 0 -1.367 5.771 4.816 4 M_PXY_00001 C5 C 0 -1.206 5.478 3.418 5 M_PXY_00001 C6 C 0 -0.182 4.682 3.142 6 M_PXY_00001 "C1'" C 0 1.601 3.403 3.819 7 M_PXY_00001 "C4'" C 0 -2.292 6.508 5.083 8 M_PXY_00001 H2 H 0 1.104 4.090 6.143 9 M_PXY_00001 H3 H 0 -0.662 5.434 6.677 10 M_PXY_00001 H5 H 0 -1.796 5.821 2.759 11 M_PXY_00001 H6 H 0 -0.029 4.476 2.226 12 M_PXY_00001 "H1'1" H 0 1.275 2.606 3.406 13 M_PXY_00001 "H1'2" H 0 2.201 3.835 3.211 14 M_PXY_00001 "H1'3" H 0 2.069 3.177 4.609 15 M_PXY_00001 "H4'1" H 0 -1.966 7.305 5.496 16 M_PXY_00001 "H4'2" H 0 -2.892 6.076 5.691 17 M_PXY_00001 "H4'3" H 0 -2.761 6.734 4.293 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PXY_00001 C1 C2 DOUB 1 M_PXY_00001 C1 C6 SING 2 M_PXY_00001 C1 "C1'" SING 3 M_PXY_00001 C2 C3 SING 4 M_PXY_00001 C2 H2 SING 5 M_PXY_00001 C3 C4 DOUB 6 M_PXY_00001 C3 H3 SING 7 M_PXY_00001 C4 C5 SING 8 M_PXY_00001 C4 "C4'" SING 9 M_PXY_00001 C5 C6 DOUB 10 M_PXY_00001 C5 H5 SING 11 M_PXY_00001 C6 H6 SING 12 M_PXY_00001 "C1'" "H1'1" SING 13 M_PXY_00001 "C1'" "H1'2" SING 14 M_PXY_00001 "C1'" "H1'3" SING 15 M_PXY_00001 "C4'" "H4'1" SING 16 M_PXY_00001 "C4'" "H4'2" SING 17 M_PXY_00001 "C4'" "H4'3" SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PXY_00001 SMILES 'Cc1ccc(cc1)C' M_PXY_00001 SMILES_CANONICAL 'Cc1ccc(cc1)C' M_PXY_00001 InChI 'InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3' M_PXY_00001 InChIKey URLKBWYHVLBVBO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PXY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PYC_00001 # _pdbx_chem_comp_model.id M_PYC_00001 _pdbx_chem_comp_model.comp_id PYC # _pdbx_chem_comp_model_reference.model_id M_PYC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CATHUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PYC_00001 experiment_temperature 100.0 M_PYC_00001 publication_doi 10.1016/j.molstruc.2012.01.027 M_PYC_00001 r_factor 4.02 M_PYC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PYC_00001 O7 O 0 6.507 10.603 12.620 1 M_PYC_00001 O8 O -1 8.499 10.839 13.575 2 M_PYC_00001 C1 C 0 7.267 10.565 13.631 3 M_PYC_00001 C2 C 0 6.689 10.151 14.913 4 M_PYC_00001 C3 C 0 7.259 10.105 16.167 5 M_PYC_00001 C4 C 0 6.280 9.624 17.062 6 M_PYC_00001 C5 C 0 5.150 9.381 16.337 7 M_PYC_00001 N6 N 0 5.390 9.718 15.042 8 M_PYC_00001 H31 H 0 8.149 10.352 16.388 9 M_PYC_00001 H41 H 0 6.387 9.495 17.998 10 M_PYC_00001 H61 H 0 4.334 9.035 16.678 11 M_PYC_00001 HN6 H 0 4.804 9.666 14.388 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PYC_00001 O7 C1 DOUB 1 M_PYC_00001 O8 C1 SING 2 M_PYC_00001 C1 C2 SING 3 M_PYC_00001 C2 C3 DOUB 4 M_PYC_00001 C2 N6 SING 5 M_PYC_00001 C3 C4 SING 6 M_PYC_00001 C3 H31 SING 7 M_PYC_00001 C4 C5 DOUB 8 M_PYC_00001 C4 H41 SING 9 M_PYC_00001 C5 N6 SING 10 M_PYC_00001 C5 H61 SING 11 M_PYC_00001 N6 HN6 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PYC_00001 SMILES 'c1cc([nH]c1)C(=O)[O-]' M_PYC_00001 SMILES_CANONICAL 'c1cc([nH]c1)C(=O)[O-]' M_PYC_00001 InChI 'InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1' M_PYC_00001 InChIKey WRHZVMBBRYBTKZ-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_PYC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PYE_00001 # _pdbx_chem_comp_model.id M_PYE_00001 _pdbx_chem_comp_model.comp_id PYE # _pdbx_chem_comp_model_reference.model_id M_PYE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UBIXIO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PYE_00001 experiment_temperature 123.0 M_PYE_00001 publication_doi 10.1002/chir.20922 M_PYE_00001 r_factor 5.92 M_PYE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PYE_00001 C1 C 0 4.005 6.947 -6.324 1 M_PYE_00001 C2 C 0 4.352 6.897 -7.817 2 M_PYE_00001 C3 C 0 5.781 6.907 -7.954 3 M_PYE_00001 C4 C 0 6.410 5.903 -7.215 4 M_PYE_00001 C5 C 0 6.209 6.272 -5.905 5 M_PYE_00001 O5 O 0 4.832 6.083 -5.563 6 M_PYE_00001 H11 H 0 3.058 6.686 -6.200 7 M_PYE_00001 H12 H 0 4.112 7.875 -5.996 8 M_PYE_00001 H21 H 0 3.961 7.679 -8.282 9 M_PYE_00001 H22 H 0 3.980 6.073 -8.222 10 M_PYE_00001 H31 H 0 6.128 7.787 -7.657 11 M_PYE_00001 H32 H 0 6.017 6.799 -8.910 12 M_PYE_00001 H41 H 0 6.001 5.021 -7.402 13 M_PYE_00001 H42 H 0 7.377 5.861 -7.426 14 M_PYE_00001 H51 H 0 6.458 7.221 -5.780 15 M_PYE_00001 H52 H 0 6.780 5.722 -5.310 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PYE_00001 C1 C2 SING 1 M_PYE_00001 C1 O5 SING 2 M_PYE_00001 C1 H11 SING 3 M_PYE_00001 C1 H12 SING 4 M_PYE_00001 C2 C3 SING 5 M_PYE_00001 C2 H21 SING 6 M_PYE_00001 C2 H22 SING 7 M_PYE_00001 C3 C4 SING 8 M_PYE_00001 C3 H31 SING 9 M_PYE_00001 C3 H32 SING 10 M_PYE_00001 C4 C5 SING 11 M_PYE_00001 C4 H41 SING 12 M_PYE_00001 C4 H42 SING 13 M_PYE_00001 C5 O5 SING 14 M_PYE_00001 C5 H51 SING 15 M_PYE_00001 C5 H52 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PYE_00001 SMILES C1CCOCC1 M_PYE_00001 SMILES_CANONICAL C1CCOCC1 M_PYE_00001 InChI InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 M_PYE_00001 InChIKey DHXVGJBLRPWPCS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PYE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PYF_00001 # _pdbx_chem_comp_model.id M_PYF_00001 _pdbx_chem_comp_model.comp_id PYF # _pdbx_chem_comp_model_reference.model_id M_PYF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TIQQEQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PYF_00001 experiment_temperature 100.0 M_PYF_00001 publication_doi None M_PYF_00001 r_factor 6.06 M_PYF_00001 all_atoms_have_sites Y M_PYF_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PYF_00001 N1 N 0 7.593 4.360 12.833 1 M_PYF_00001 C2 C 0 7.444 5.588 13.358 2 M_PYF_00001 C3 C 0 6.740 5.833 14.512 3 M_PYF_00001 C4 C 0 6.160 4.746 15.152 4 M_PYF_00001 C5 C 0 6.303 3.480 14.635 5 M_PYF_00001 C6 C 0 7.028 3.321 13.462 6 M_PYF_00001 C7 C 0 6.312 7.147 15.079 7 M_PYF_00001 O7 O 0 6.915 8.163 14.308 8 M_PYF_00001 H2 H 0 7.847 6.323 12.908 9 M_PYF_00001 H4 H 0 5.662 4.878 15.951 10 M_PYF_00001 H5 H 0 5.914 2.730 15.072 11 M_PYF_00001 H6 H 0 7.126 2.449 13.094 12 M_PYF_00001 H71 H 0 6.598 7.220 16.024 13 M_PYF_00001 H72 H 0 5.327 7.229 15.042 14 M_PYF_00001 HO7 H 0 6.411 8.260 13.610 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PYF_00001 N1 C2 DOUB 1 M_PYF_00001 N1 C6 SING 2 M_PYF_00001 C2 C3 SING 3 M_PYF_00001 C2 H2 SING 4 M_PYF_00001 C3 C4 DOUB 5 M_PYF_00001 C3 C7 SING 6 M_PYF_00001 C4 C5 SING 7 M_PYF_00001 C4 H4 SING 8 M_PYF_00001 C5 C6 DOUB 9 M_PYF_00001 C5 H5 SING 10 M_PYF_00001 C6 H6 SING 11 M_PYF_00001 C7 O7 SING 12 M_PYF_00001 C7 H71 SING 13 M_PYF_00001 C7 H72 SING 14 M_PYF_00001 O7 HO7 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PYF_00001 SMILES 'c1cc(cnc1)CO' M_PYF_00001 SMILES_CANONICAL 'c1cc(cnc1)CO' M_PYF_00001 InChI InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 M_PYF_00001 InChIKey MVQVNTPHUGQQHK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PYF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PYG_00001 # _pdbx_chem_comp_model.id M_PYG_00001 _pdbx_chem_comp_model.comp_id PYG # _pdbx_chem_comp_model_reference.model_id M_PYG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GEMLUH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PYG_00001 experiment_temperature 150.0 M_PYG_00001 publication_doi None M_PYG_00001 r_factor 2.16 M_PYG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PYG_00001 C1 C 0 4.202 1.009 0.442 1 M_PYG_00001 C2 C 0 4.691 1.997 1.301 2 M_PYG_00001 C3 C 0 6.028 2.389 1.202 3 M_PYG_00001 C4 C 0 6.858 1.801 0.253 4 M_PYG_00001 C5 C 0 6.351 0.828 -0.596 5 M_PYG_00001 C6 C 0 5.026 0.427 -0.507 6 M_PYG_00001 O1 O 0 2.891 0.654 0.635 7 M_PYG_00001 O2 O 0 3.848 2.495 2.257 8 M_PYG_00001 O3 O 0 6.441 3.345 2.083 9 M_PYG_00001 H4 H 0 7.754 2.060 0.193 10 M_PYG_00001 H5 H 0 6.895 0.466 -1.241 11 M_PYG_00001 H6 H 0 4.664 -0.226 -1.055 12 M_PYG_00001 HO1 H 0 2.554 0.329 -0.072 13 M_PYG_00001 HO2 H 0 3.976 3.195 2.360 14 M_PYG_00001 HO3 H 0 7.180 3.519 1.845 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PYG_00001 C1 C2 DOUB 1 M_PYG_00001 C1 C6 SING 2 M_PYG_00001 C1 O1 SING 3 M_PYG_00001 C2 C3 SING 4 M_PYG_00001 C2 O2 SING 5 M_PYG_00001 C3 C4 DOUB 6 M_PYG_00001 C3 O3 SING 7 M_PYG_00001 C4 C5 SING 8 M_PYG_00001 C4 H4 SING 9 M_PYG_00001 C5 C6 DOUB 10 M_PYG_00001 C5 H5 SING 11 M_PYG_00001 C6 H6 SING 12 M_PYG_00001 O1 HO1 SING 13 M_PYG_00001 O2 HO2 SING 14 M_PYG_00001 O3 HO3 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PYG_00001 SMILES 'c1cc(c(c(c1)O)O)O' M_PYG_00001 SMILES_CANONICAL 'c1cc(c(c(c1)O)O)O' M_PYG_00001 InChI 'InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H' M_PYG_00001 InChIKey WQGWDDDVZFFDIG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PYG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PYJ_00001 # _pdbx_chem_comp_model.id M_PYJ_00001 _pdbx_chem_comp_model.comp_id PYJ # _pdbx_chem_comp_model_reference.model_id M_PYJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MEYFIH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PYJ_00001 experiment_temperature 160.0 M_PYJ_00001 publication_doi 10.1107/S0108270113003041 M_PYJ_00001 r_factor 3.82 M_PYJ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PYJ_00001 CB C 0 1.291 2.318 -1.038 1 M_PYJ_00001 CX C 0 0.232 1.424 -1.671 2 M_PYJ_00001 CG C 0 1.365 2.156 0.464 3 M_PYJ_00001 CD1 C 0 0.351 2.639 1.285 4 M_PYJ_00001 CD2 C 0 2.428 1.482 1.060 5 M_PYJ_00001 CE1 C 0 0.391 2.443 2.661 6 M_PYJ_00001 CE2 C 0 2.466 1.279 2.437 7 M_PYJ_00001 CZ C 0 1.447 1.755 3.236 8 M_PYJ_00001 HCB1 H 0 2.175 2.082 -1.441 9 M_PYJ_00001 HCB2 H 0 1.106 3.266 -1.277 10 M_PYJ_00001 HCX1 H 0 -0.708 1.704 -1.322 11 M_PYJ_00001 HCX2 H 0 0.242 1.555 -2.682 12 M_PYJ_00001 HCX3 H 0 0.398 0.452 -1.451 13 M_PYJ_00001 HCD1 H 0 -0.407 3.129 0.897 14 M_PYJ_00001 HCD2 H 0 3.164 1.138 0.479 15 M_PYJ_00001 HCE1 H 0 -0.337 2.801 3.226 16 M_PYJ_00001 HCE2 H 0 3.243 0.787 2.819 17 M_PYJ_00001 HCZ1 H 0 1.458 1.615 4.219 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PYJ_00001 CB CX SING 1 M_PYJ_00001 CB CG SING 2 M_PYJ_00001 CB HCB1 SING 3 M_PYJ_00001 CB HCB2 SING 4 M_PYJ_00001 CX HCX1 SING 5 M_PYJ_00001 CX HCX2 SING 6 M_PYJ_00001 CX HCX3 SING 7 M_PYJ_00001 CG CD1 DOUB 8 M_PYJ_00001 CG CD2 SING 9 M_PYJ_00001 CD1 CE1 SING 10 M_PYJ_00001 CD1 HCD1 SING 11 M_PYJ_00001 CD2 CE2 DOUB 12 M_PYJ_00001 CD2 HCD2 SING 13 M_PYJ_00001 CE1 CZ DOUB 14 M_PYJ_00001 CE1 HCE1 SING 15 M_PYJ_00001 CE2 CZ SING 16 M_PYJ_00001 CE2 HCE2 SING 17 M_PYJ_00001 CZ HCZ1 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PYJ_00001 SMILES CCc1ccccc1 M_PYJ_00001 SMILES_CANONICAL CCc1ccccc1 M_PYJ_00001 InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 M_PYJ_00001 InChIKey YNQLUTRBYVCPMQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PYJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PYR_00001 # _pdbx_chem_comp_model.id M_PYR_00001 _pdbx_chem_comp_model.comp_id PYR # _pdbx_chem_comp_model_reference.model_id M_PYR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PRUVAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PYR_00001 experiment_temperature 266.0 M_PYR_00001 publication_doi 10.1107/S0567740877003100 M_PYR_00001 r_factor 8.0 M_PYR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PYR_00001 C1 C 0 4.026 0.089 -0.013 1 M_PYR_00001 O1 O 0 4.610 -0.799 -0.607 2 M_PYR_00001 O2 O 0 4.620 1.025 0.687 3 M_PYR_00001 C2 C 0 2.500 0.181 -0.029 4 M_PYR_00001 O3 O 0 1.936 1.026 0.620 5 M_PYR_00001 C3 C 0 1.796 -0.818 -0.876 6 M_PYR_00001 HO2 H 0 5.794 0.913 0.518 7 M_PYR_00001 H31 H 0 1.930 -1.737 -0.840 8 M_PYR_00001 H32 H 0 2.007 -0.750 -1.977 9 M_PYR_00001 H33 H 0 0.659 -0.430 -0.714 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PYR_00001 C1 O1 DOUB 1 M_PYR_00001 C1 O2 SING 2 M_PYR_00001 C1 C2 SING 3 M_PYR_00001 O2 HO2 SING 4 M_PYR_00001 C2 O3 DOUB 5 M_PYR_00001 C2 C3 SING 6 M_PYR_00001 C3 H31 SING 7 M_PYR_00001 C3 H32 SING 8 M_PYR_00001 C3 H33 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PYR_00001 SMILES 'CC(=O)C(=O)O' M_PYR_00001 SMILES_CANONICAL 'CC(=O)C(=O)O' M_PYR_00001 InChI 'InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)' M_PYR_00001 InChIKey LCTONWCANYUPML-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PYR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PYZ_00001 # _pdbx_chem_comp_model.id M_PYZ_00001 _pdbx_chem_comp_model.comp_id PYZ # _pdbx_chem_comp_model_reference.model_id M_PYZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEKWOT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PYZ_00001 experiment_temperature 120.0 M_PYZ_00001 publication_doi 10.1021/cg301391s M_PYZ_00001 r_factor 2.12 M_PYZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PYZ_00001 N1 N 0 -2.448 8.182 8.104 1 M_PYZ_00001 N2 N 0 -1.421 8.547 7.308 2 M_PYZ_00001 C3 C 0 -0.878 9.613 7.902 3 M_PYZ_00001 C4 C 0 -1.571 9.924 9.073 4 M_PYZ_00001 I4 I 0 -1.111 11.447 10.390 5 M_PYZ_00001 C5 C 0 -2.575 8.979 9.176 6 M_PYZ_00001 HN1 H 0 -2.852 7.537 7.942 7 M_PYZ_00001 H3 H 0 -0.127 10.092 7.573 8 M_PYZ_00001 H5 H 0 -3.223 8.908 9.866 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PYZ_00001 N1 N2 SING 1 M_PYZ_00001 N1 C5 SING 2 M_PYZ_00001 N1 HN1 SING 3 M_PYZ_00001 N2 C3 DOUB 4 M_PYZ_00001 C3 C4 SING 5 M_PYZ_00001 C3 H3 SING 6 M_PYZ_00001 C4 I4 SING 7 M_PYZ_00001 C4 C5 DOUB 8 M_PYZ_00001 C5 H5 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PYZ_00001 SMILES 'c1c(cn[nH]1)I' M_PYZ_00001 SMILES_CANONICAL 'c1c(cn[nH]1)I' M_PYZ_00001 InChI 'InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)' M_PYZ_00001 InChIKey LLNQWPTUJJYTTE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PYZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PZA_00001 # _pdbx_chem_comp_model.id M_PZA_00001 _pdbx_chem_comp_model.comp_id PZA # _pdbx_chem_comp_model_reference.model_id M_PZA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PYRZIN22 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PZA_00001 experiment_temperature 100.0 M_PZA_00001 publication_doi 10.1107/S205252061303388X M_PZA_00001 r_factor 1.6 M_PZA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PZA_00001 C C 0 0.640 4.625 1.478 1 M_PZA_00001 N1 N 0 0.824 4.923 0.196 2 M_PZA_00001 O O 0 0.095 3.586 1.879 3 M_PZA_00001 C1 C 0 1.939 7.712 2.938 4 M_PZA_00001 C2 C 0 1.830 7.443 4.302 5 M_PZA_00001 N2 N 0 1.380 6.271 4.763 6 M_PZA_00001 C3 C 0 1.017 5.371 3.839 7 M_PZA_00001 C4 C 0 1.109 5.645 2.475 8 M_PZA_00001 N3 N 0 1.584 6.809 2.019 9 M_PZA_00001 H1 H 0 0.544 4.251 -0.502 10 M_PZA_00001 H2 H 0 1.297 5.781 -0.045 11 M_PZA_00001 H3 H 0 2.327 8.665 2.606 12 M_PZA_00001 H5 H 0 2.099 8.195 5.034 13 M_PZA_00001 H4 H 0 0.630 4.416 4.177 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PZA_00001 C N1 SING 1 M_PZA_00001 C O DOUB 2 M_PZA_00001 C C4 SING 3 M_PZA_00001 N1 H1 SING 4 M_PZA_00001 N1 H2 SING 5 M_PZA_00001 C1 C2 DOUB 6 M_PZA_00001 C1 N3 SING 7 M_PZA_00001 C1 H3 SING 8 M_PZA_00001 C2 N2 SING 9 M_PZA_00001 C2 H5 SING 10 M_PZA_00001 N2 C3 DOUB 11 M_PZA_00001 C3 C4 SING 12 M_PZA_00001 C3 H4 SING 13 M_PZA_00001 C4 N3 DOUB 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PZA_00001 SMILES 'c1cnc(cn1)C(=O)N' M_PZA_00001 SMILES_CANONICAL 'c1cnc(cn1)C(=O)N' M_PZA_00001 InChI 'InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)' M_PZA_00001 InChIKey IPEHBUMCGVEMRF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PZA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PZE_00001 # _pdbx_chem_comp_model.id M_PZE_00001 _pdbx_chem_comp_model.comp_id PZE # _pdbx_chem_comp_model_reference.model_id M_PZE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIVCUH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PZE_00001 experiment_temperature 180.0 M_PZE_00001 publication_doi None M_PZE_00001 r_factor 2.98 M_PZE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PZE_00001 N7 N 0 -1.686 2.682 3.829 1 M_PZE_00001 C8 C 0 -2.017 1.751 4.917 2 M_PZE_00001 C9 C 0 -0.842 1.654 5.860 3 M_PZE_00001 N10 N 0 -0.523 2.982 6.392 4 M_PZE_00001 C11 C 0 -0.191 3.912 5.303 5 M_PZE_00001 C12 C 0 -1.367 4.010 4.360 6 M_PZE_00001 HN7 H 0 -2.362 2.767 3.256 7 M_PZE_00001 H8 H 0 -2.798 2.069 5.396 8 M_PZE_00001 H8A H 0 -2.220 0.875 4.552 9 M_PZE_00001 H9 H 0 -0.072 1.297 5.388 10 M_PZE_00001 H9A H 0 -1.056 1.051 6.589 11 M_PZE_00001 HN10 H 0 0.153 2.896 6.964 12 M_PZE_00001 H11 H 0 0.589 3.595 4.824 13 M_PZE_00001 H11A H 0 0.011 4.788 5.668 14 M_PZE_00001 H12 H 0 -2.136 4.366 4.832 15 M_PZE_00001 H12A H 0 -1.153 4.612 3.631 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PZE_00001 N7 C8 SING 1 M_PZE_00001 N7 C12 SING 2 M_PZE_00001 C8 C9 SING 3 M_PZE_00001 C9 N10 SING 4 M_PZE_00001 N10 C11 SING 5 M_PZE_00001 C11 C12 SING 6 M_PZE_00001 N7 HN7 SING 7 M_PZE_00001 C8 H8 SING 8 M_PZE_00001 C8 H8A SING 9 M_PZE_00001 C9 H9 SING 10 M_PZE_00001 C9 H9A SING 11 M_PZE_00001 N10 HN10 SING 12 M_PZE_00001 C11 H11 SING 13 M_PZE_00001 C11 H11A SING 14 M_PZE_00001 C12 H12 SING 15 M_PZE_00001 C12 H12A SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PZE_00001 SMILES C1CNCCN1 M_PZE_00001 SMILES_CANONICAL C1CNCCN1 M_PZE_00001 InChI InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2 M_PZE_00001 InChIKey GLUUGHFHXGJENI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PZE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PZI_00001 # _pdbx_chem_comp_model.id M_PZI_00001 _pdbx_chem_comp_model.comp_id PZI # _pdbx_chem_comp_model_reference.model_id M_PZI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BISMEV11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PZI_00001 experiment_temperature 100.0 M_PZI_00001 publication_doi 10.1021/cg200291t M_PZI_00001 r_factor 2.27 M_PZI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PZI_00001 N01 N 0 0.135 6.534 2.490 1 M_PZI_00001 C02 C 0 1.336 5.945 2.470 2 M_PZI_00001 O03 O 0 2.180 6.063 3.366 3 M_PZI_00001 C04 C 0 1.655 5.140 1.212 4 M_PZI_00001 N05 N 0 2.628 4.114 1.470 5 M_PZI_00001 C06 C 0 2.303 2.946 2.289 6 M_PZI_00001 C07 C 0 3.619 2.152 2.325 7 M_PZI_00001 C08 C 0 4.697 3.189 2.000 8 M_PZI_00001 C09 C 0 3.955 4.326 1.332 9 M_PZI_00001 O10 O 0 4.466 5.297 0.766 10 M_PZI_00001 HN01 H 0 -0.079 7.140 3.256 11 M_PZI_00001 HN0A H 0 -0.549 6.267 1.797 12 M_PZI_00001 H04 H 0 0.739 4.707 0.797 13 M_PZI_00001 H04A H 0 2.081 5.835 0.492 14 M_PZI_00001 H06 H 0 1.981 3.275 3.280 15 M_PZI_00001 H07 H 0 3.785 1.705 3.301 16 M_PZI_00001 H08 H 0 5.468 2.812 1.345 17 M_PZI_00001 H08A H 0 5.178 3.568 2.910 18 M_PZI_00001 H06A H 0 1.492 2.391 1.819 19 M_PZI_00001 H07A H 0 3.587 1.373 1.555 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PZI_00001 C02 N01 SING 1 M_PZI_00001 N01 HN01 SING 2 M_PZI_00001 N01 HN0A SING 3 M_PZI_00001 C04 C02 SING 4 M_PZI_00001 C02 O03 DOUB 5 M_PZI_00001 C04 N05 SING 6 M_PZI_00001 C04 H04 SING 7 M_PZI_00001 C04 H04A SING 8 M_PZI_00001 C09 N05 SING 9 M_PZI_00001 N05 C06 SING 10 M_PZI_00001 C07 C06 SING 11 M_PZI_00001 C06 H06 SING 12 M_PZI_00001 C08 C07 SING 13 M_PZI_00001 C07 H07 SING 14 M_PZI_00001 C09 C08 SING 15 M_PZI_00001 C08 H08 SING 16 M_PZI_00001 O10 C09 DOUB 17 M_PZI_00001 C08 H08A SING 18 M_PZI_00001 C06 H06A SING 19 M_PZI_00001 C07 H07A SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PZI_00001 SMILES 'C1CC(=O)N(C1)CC(=O)N' M_PZI_00001 SMILES_CANONICAL 'C1CC(=O)N(C1)CC(=O)N' M_PZI_00001 InChI 'InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)' M_PZI_00001 InChIKey GMZVRMREEHBGGF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PZI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PZO_00001 # _pdbx_chem_comp_model.id M_PZO_00001 _pdbx_chem_comp_model.comp_id PZO # _pdbx_chem_comp_model_reference.model_id M_PZO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZUGSOJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PZO_00001 experiment_temperature 295.0 M_PZO_00001 publication_doi 10.1107/S0108270195013461 M_PZO_00001 r_factor 2.48 M_PZO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PZO_00001 C5 C 0 4.018 0.783 10.158 1 M_PZO_00001 C4 C 0 2.969 0.241 10.826 2 M_PZO_00001 C3 C 0 3.361 0.249 12.175 3 M_PZO_00001 N2 N 0 4.535 0.859 12.188 4 M_PZO_00001 N1 N 0 4.963 1.212 10.962 5 M_PZO_00001 HC5 H 0 4.070 0.844 9.215 6 M_PZO_00001 HC4 H 0 2.148 -0.068 10.455 7 M_PZO_00001 HC3 H 0 2.889 -0.114 12.913 8 M_PZO_00001 HN2 H 0 4.982 1.025 12.917 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PZO_00001 C5 C4 SING 1 M_PZO_00001 C5 N1 DOUB 2 M_PZO_00001 C5 HC5 SING 3 M_PZO_00001 C4 C3 DOUB 4 M_PZO_00001 C4 HC4 SING 5 M_PZO_00001 C3 N2 SING 6 M_PZO_00001 C3 HC3 SING 7 M_PZO_00001 N2 N1 SING 8 M_PZO_00001 N2 HN2 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PZO_00001 SMILES 'c1c[nH]nc1' M_PZO_00001 SMILES_CANONICAL 'c1c[nH]nc1' M_PZO_00001 InChI 'InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)' M_PZO_00001 InChIKey WTKZEGDFNFYCGP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_PZO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_PZQ_00001 # _pdbx_chem_comp_model.id M_PZQ_00001 _pdbx_chem_comp_model.comp_id PZQ # _pdbx_chem_comp_model_reference.model_id M_PZQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TELCAQ01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PZQ_00001 experiment_temperature 100.0 M_PZQ_00001 publication_doi 10.1021/cg301314w M_PZQ_00001 r_factor 3.82 M_PZQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PZQ_00001 C1 C 0 3.200 9.704 5.160 1 M_PZQ_00001 C2 C 0 1.442 10.338 1.772 2 M_PZQ_00001 C3 C 0 1.822 10.554 3.237 3 M_PZQ_00001 C4 C 0 2.792 9.462 3.718 4 M_PZQ_00001 C5 C 0 4.020 9.405 2.817 5 M_PZQ_00001 C6 C 0 3.604 9.150 1.371 6 M_PZQ_00001 C7 C 0 4.056 7.886 12.213 7 M_PZQ_00001 C8 C 0 2.990 7.124 11.776 8 M_PZQ_00001 C9 C 0 1.540 6.155 9.963 9 M_PZQ_00001 C10 C 0 1.756 5.782 8.514 10 M_PZQ_00001 C11 C 0 3.372 7.831 9.511 11 M_PZQ_00001 C12 C 0 2.642 7.070 10.427 12 M_PZQ_00001 C13 C 0 2.667 10.241 0.874 13 M_PZQ_00001 C14 C 0 0.970 7.296 6.778 14 M_PZQ_00001 C15 C 0 1.115 8.557 5.958 15 M_PZQ_00001 C16 C 0 2.788 9.280 7.538 16 M_PZQ_00001 C17 C 0 3.044 7.859 8.026 17 M_PZQ_00001 C18 C 0 4.459 8.583 9.955 18 M_PZQ_00001 C19 C 0 4.804 8.604 11.294 19 M_PZQ_00001 N1 N 0 2.393 9.222 6.141 20 M_PZQ_00001 N2 N 0 1.870 7.016 7.722 21 M_PZQ_00001 O1 O 0 4.219 10.334 5.438 22 M_PZQ_00001 O2 O 0 -0.010 6.565 6.553 23 M_PZQ_00001 H21 H 0 0.913 9.505 1.691 24 M_PZQ_00001 H22 H 0 0.875 11.089 1.468 25 M_PZQ_00001 H31 H 0 2.247 11.442 3.339 26 M_PZQ_00001 H32 H 0 1.004 10.540 3.794 27 M_PZQ_00001 H4 H 0 2.323 8.580 3.668 28 M_PZQ_00001 H51 H 0 4.623 8.681 3.122 29 M_PZQ_00001 H52 H 0 4.515 10.261 2.873 30 M_PZQ_00001 H61 H 0 3.151 8.272 1.308 31 M_PZQ_00001 H62 H 0 4.410 9.121 0.796 32 M_PZQ_00001 H7 H 0 4.274 7.918 13.137 33 M_PZQ_00001 H8 H 0 2.485 6.626 12.407 34 M_PZQ_00001 H91 H 0 0.666 6.608 10.064 35 M_PZQ_00001 H92 H 0 1.530 5.337 10.520 36 M_PZQ_00001 H101 H 0 0.994 5.240 8.188 37 M_PZQ_00001 H102 H 0 2.582 5.244 8.423 38 M_PZQ_00001 H131 H 0 3.143 11.109 0.868 39 M_PZQ_00001 H132 H 0 2.383 10.037 -0.052 40 M_PZQ_00001 H151 H 0 0.390 9.185 6.204 41 M_PZQ_00001 H152 H 0 1.006 8.331 5.001 42 M_PZQ_00001 H161 H 0 2.071 9.699 8.077 43 M_PZQ_00001 H162 H 0 3.610 9.825 7.634 44 M_PZQ_00001 H17 H 0 3.829 7.494 7.525 45 M_PZQ_00001 H18 H 0 4.967 9.088 9.330 46 M_PZQ_00001 H19 H 0 5.554 9.110 11.584 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PZQ_00001 C1 C4 SING 1 M_PZQ_00001 C1 N1 SING 2 M_PZQ_00001 C1 O1 DOUB 3 M_PZQ_00001 C2 C3 SING 4 M_PZQ_00001 C2 C13 SING 5 M_PZQ_00001 C2 H21 SING 6 M_PZQ_00001 C2 H22 SING 7 M_PZQ_00001 C3 C4 SING 8 M_PZQ_00001 C3 H31 SING 9 M_PZQ_00001 C3 H32 SING 10 M_PZQ_00001 C4 C5 SING 11 M_PZQ_00001 C4 H4 SING 12 M_PZQ_00001 C5 C6 SING 13 M_PZQ_00001 C5 H51 SING 14 M_PZQ_00001 C5 H52 SING 15 M_PZQ_00001 C6 C13 SING 16 M_PZQ_00001 C6 H61 SING 17 M_PZQ_00001 C6 H62 SING 18 M_PZQ_00001 C7 C8 DOUB 19 M_PZQ_00001 C7 C19 SING 20 M_PZQ_00001 C7 H7 SING 21 M_PZQ_00001 C8 C12 SING 22 M_PZQ_00001 C8 H8 SING 23 M_PZQ_00001 C9 C10 SING 24 M_PZQ_00001 C9 C12 SING 25 M_PZQ_00001 C9 H91 SING 26 M_PZQ_00001 C9 H92 SING 27 M_PZQ_00001 C10 N2 SING 28 M_PZQ_00001 C10 H101 SING 29 M_PZQ_00001 C10 H102 SING 30 M_PZQ_00001 C11 C12 DOUB 31 M_PZQ_00001 C11 C17 SING 32 M_PZQ_00001 C11 C18 SING 33 M_PZQ_00001 C13 H131 SING 34 M_PZQ_00001 C13 H132 SING 35 M_PZQ_00001 C14 C15 SING 36 M_PZQ_00001 C14 N2 SING 37 M_PZQ_00001 C14 O2 DOUB 38 M_PZQ_00001 C15 N1 SING 39 M_PZQ_00001 C15 H151 SING 40 M_PZQ_00001 C15 H152 SING 41 M_PZQ_00001 C16 C17 SING 42 M_PZQ_00001 C16 N1 SING 43 M_PZQ_00001 C16 H161 SING 44 M_PZQ_00001 C16 H162 SING 45 M_PZQ_00001 C17 N2 SING 46 M_PZQ_00001 C17 H17 SING 47 M_PZQ_00001 C18 C19 DOUB 48 M_PZQ_00001 C18 H18 SING 49 M_PZQ_00001 C19 H19 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PZQ_00001 SMILES 'c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)C4CCCCC4' M_PZQ_00001 SMILES_CANONICAL 'c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O)C4CCCCC4' M_PZQ_00001 InChI ;InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1 ; M_PZQ_00001 InChIKey FSVJFNAIGNNGKK-KRWDZBQOSA-N # _pdbx_chem_comp_model_audit.model_id M_PZQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_Q24_00001 # _pdbx_chem_comp_model.id M_Q24_00001 _pdbx_chem_comp_model.comp_id Q24 # _pdbx_chem_comp_model_reference.model_id M_Q24_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUPYIW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_Q24_00001 experiment_temperature 295.0 M_Q24_00001 publication_doi 10.1107/S0108270186092685 M_Q24_00001 r_factor 4.5 M_Q24_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_Q24_00001 N1 N 0 4.365 7.506 1.719 1 M_Q24_00001 C2 C 0 4.870 7.497 0.497 2 M_Q24_00001 N3 N 0 4.851 6.474 -0.393 3 M_Q24_00001 C4 C 0 4.268 5.349 -0.002 4 M_Q24_00001 C5 C 0 2.929 4.104 1.727 5 M_Q24_00001 C6 C 0 2.334 4.089 2.963 6 M_Q24_00001 C7 C 0 2.424 5.209 3.790 7 M_Q24_00001 C8 C 0 3.102 6.325 3.386 8 M_Q24_00001 C4A C 0 3.625 5.239 1.286 9 M_Q24_00001 C8A C 0 3.713 6.364 2.115 10 M_Q24_00001 NA2 N 0 5.446 8.650 0.053 11 M_Q24_00001 NA4 N 0 4.287 4.317 -0.856 12 M_Q24_00001 H5 H 0 2.806 3.368 1.128 13 M_Q24_00001 H6 H 0 1.921 3.260 3.232 14 M_Q24_00001 H7 H 0 2.008 5.159 4.810 15 M_Q24_00001 H8 H 0 3.195 7.124 3.971 16 M_Q24_00001 HNA2 H 0 5.721 9.282 0.732 17 M_Q24_00001 HNAA H 0 5.980 8.613 -0.785 18 M_Q24_00001 HNA4 H 0 3.972 3.432 -0.617 19 M_Q24_00001 HNAB H 0 4.792 4.382 -1.639 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_Q24_00001 N1 C2 DOUB 1 M_Q24_00001 N1 C8A SING 2 M_Q24_00001 C2 N3 SING 3 M_Q24_00001 C2 NA2 SING 4 M_Q24_00001 N3 C4 DOUB 5 M_Q24_00001 C4 C4A SING 6 M_Q24_00001 C4 NA4 SING 7 M_Q24_00001 C5 C6 DOUB 8 M_Q24_00001 C5 C4A SING 9 M_Q24_00001 C6 C7 SING 10 M_Q24_00001 C7 C8 DOUB 11 M_Q24_00001 C8 C8A SING 12 M_Q24_00001 C4A C8A DOUB 13 M_Q24_00001 C5 H5 SING 14 M_Q24_00001 C6 H6 SING 15 M_Q24_00001 C7 H7 SING 16 M_Q24_00001 C8 H8 SING 17 M_Q24_00001 NA2 HNA2 SING 18 M_Q24_00001 NA2 HNAA SING 19 M_Q24_00001 NA4 HNA4 SING 20 M_Q24_00001 NA4 HNAB SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_Q24_00001 SMILES 'c1ccc2c(c1)c(nc(n2)N)N' M_Q24_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(nc(n2)N)N' M_Q24_00001 InChI 'InChI=1S/C8H8N4/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H,(H4,9,10,11,12)' M_Q24_00001 InChIKey XELRMPRLCPFTBH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_Q24_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_Q6T_00001 # _pdbx_chem_comp_model.id M_Q6T_00001 _pdbx_chem_comp_model.comp_id Q6T # _pdbx_chem_comp_model_reference.model_id M_Q6T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ADEYEO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_Q6T_00001 experiment_temperature 173.0 M_Q6T_00001 publication_doi 10.1107/S1600536806019933 M_Q6T_00001 r_factor 6.28 M_Q6T_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_Q6T_00001 OAA O 0 4.596 1.898 0.213 1 M_Q6T_00001 C10 C 0 3.446 2.431 0.449 2 M_Q6T_00001 OAB O 0 3.220 3.661 0.342 3 M_Q6T_00001 CAD C 0 2.370 1.514 0.877 4 M_Q6T_00001 CAK C 0 1.142 1.971 1.329 5 M_Q6T_00001 CAL C 0 0.147 1.089 1.742 6 M_Q6T_00001 OAH O 0 -0.960 1.797 2.163 7 M_Q6T_00001 CAF C 0 -0.633 3.183 1.971 8 M_Q6T_00001 OAG O 0 0.705 3.260 1.464 9 M_Q6T_00001 CAE C 0 0.315 -0.274 1.708 10 M_Q6T_00001 CAJ C 0 1.543 -0.748 1.253 11 M_Q6T_00001 CAC C 0 2.555 0.119 0.860 12 M_Q6T_00001 HAA H 0 5.145 2.498 0.007 13 M_Q6T_00001 HAJ H 0 1.645 -1.612 1.197 14 M_Q6T_00001 HAE H 0 -0.435 -0.835 1.964 15 M_Q6T_00001 HAC H 0 3.396 -0.283 0.546 16 M_Q6T_00001 HAF1 H 0 -1.249 3.499 1.283 17 M_Q6T_00001 HAF2 H 0 -0.685 3.637 2.778 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_Q6T_00001 OAA C10 SING 1 M_Q6T_00001 OAB C10 DOUB 2 M_Q6T_00001 CAJ CAE DOUB 3 M_Q6T_00001 CAJ CAC SING 4 M_Q6T_00001 CAE CAL SING 5 M_Q6T_00001 CAL OAH SING 6 M_Q6T_00001 CAL CAK DOUB 7 M_Q6T_00001 OAH CAF SING 8 M_Q6T_00001 CAF OAG SING 9 M_Q6T_00001 OAG CAK SING 10 M_Q6T_00001 CAK CAD SING 11 M_Q6T_00001 CAD CAC DOUB 12 M_Q6T_00001 CAD C10 SING 13 M_Q6T_00001 OAA HAA SING 14 M_Q6T_00001 CAJ HAJ SING 15 M_Q6T_00001 CAE HAE SING 16 M_Q6T_00001 CAC HAC SING 17 M_Q6T_00001 CAF HAF1 SING 18 M_Q6T_00001 CAF HAF2 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_Q6T_00001 SMILES 'c1cc(c2c(c1)OCO2)C(=O)O' M_Q6T_00001 SMILES_CANONICAL 'c1cc(c2c(c1)OCO2)C(=O)O' M_Q6T_00001 InChI 'InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)' M_Q6T_00001 InChIKey DBUAYOWCIUQXQW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_Q6T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_Q8A_00001 # _pdbx_chem_comp_model.id M_Q8A_00001 _pdbx_chem_comp_model.comp_id Q8A # _pdbx_chem_comp_model_reference.model_id M_Q8A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NONMEI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_Q8A_00001 experiment_temperature 295.0 M_Q8A_00001 publication_doi '10.1002/(SICI)1099-1395(199709)10:9<680::AID-POC902>3.0.CO;2-Y' M_Q8A_00001 r_factor 3.7 M_Q8A_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_Q8A_00001 NAA N 0 2.403 3.228 -0.634 1 M_Q8A_00001 CAB C 0 0.683 5.529 3.434 2 M_Q8A_00001 CAC C 0 -1.125 2.520 0.170 3 M_Q8A_00001 CAD C 0 1.897 5.431 2.735 4 M_Q8A_00001 CAE C 0 0.111 2.501 -0.480 5 M_Q8A_00001 CAF C 0 -0.386 4.829 2.982 6 M_Q8A_00001 CAG C 0 -1.333 3.271 1.291 7 M_Q8A_00001 NAH N 0 2.076 4.712 1.649 8 M_Q8A_00001 CAI C 0 1.173 3.243 -0.015 9 M_Q8A_00001 CAJ C 0 -0.265 4.025 1.825 10 M_Q8A_00001 CAK C 0 0.997 4.008 1.183 11 M_Q8A_00001 HNAA H 0 2.976 3.904 -0.416 12 M_Q8A_00001 HNAB H 0 2.404 2.973 -1.515 13 M_Q8A_00001 HAB H 0 0.650 6.084 4.194 14 M_Q8A_00001 HAC H 0 -1.838 2.039 -0.227 15 M_Q8A_00001 HAD H 0 2.675 5.884 3.030 16 M_Q8A_00001 HAE H 0 0.206 1.990 -1.292 17 M_Q8A_00001 HAF H 0 -1.260 4.844 3.427 18 M_Q8A_00001 HAG H 0 -2.239 3.324 1.706 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_Q8A_00001 NAA CAI SING 1 M_Q8A_00001 CAB CAD DOUB 2 M_Q8A_00001 CAB CAF SING 3 M_Q8A_00001 CAC CAE SING 4 M_Q8A_00001 CAC CAG DOUB 5 M_Q8A_00001 CAD NAH SING 6 M_Q8A_00001 CAE CAI DOUB 7 M_Q8A_00001 CAF CAJ DOUB 8 M_Q8A_00001 CAG CAJ SING 9 M_Q8A_00001 NAH CAK DOUB 10 M_Q8A_00001 CAI CAK SING 11 M_Q8A_00001 CAJ CAK SING 12 M_Q8A_00001 NAA HNAA SING 13 M_Q8A_00001 NAA HNAB SING 14 M_Q8A_00001 CAB HAB SING 15 M_Q8A_00001 CAC HAC SING 16 M_Q8A_00001 CAD HAD SING 17 M_Q8A_00001 CAE HAE SING 18 M_Q8A_00001 CAF HAF SING 19 M_Q8A_00001 CAG HAG SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_Q8A_00001 SMILES 'c1cc2cccnc2c(c1)N' M_Q8A_00001 SMILES_CANONICAL 'c1cc2cccnc2c(c1)N' M_Q8A_00001 InChI 'InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2' M_Q8A_00001 InChIKey WREVVZMUNPAPOV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_Q8A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QAP_00001 # _pdbx_chem_comp_model.id M_QAP_00001 _pdbx_chem_comp_model.comp_id QAP # _pdbx_chem_comp_model_reference.model_id M_QAP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IQUKAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QAP_00001 experiment_temperature 173.0 M_QAP_00001 publication_doi 10.1248/cpb.49.236 M_QAP_00001 r_factor 5.99 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QAP_00001 C1 C 0 1.765 9.418 2.360 1 M_QAP_00001 O1 O 0 2.188 7.595 3.786 2 M_QAP_00001 C2 C 0 2.026 10.852 1.981 3 M_QAP_00001 O2 O 0 2.043 0.583 6.560 4 M_QAP_00001 C3 C 0 2.527 8.975 3.478 5 M_QAP_00001 O3 O 0 -0.325 -0.167 5.537 6 M_QAP_00001 C4 C 0 1.118 11.836 2.234 7 M_QAP_00001 O4 O 0 4.257 7.311 4.574 8 M_QAP_00001 C5 C 0 3.218 11.226 1.365 9 M_QAP_00001 C6 C 0 1.059 3.673 4.800 10 M_QAP_00001 C7 C 0 1.341 13.150 1.885 11 M_QAP_00001 C8 C 0 3.458 12.541 1.020 12 M_QAP_00001 C9 C 0 2.519 13.513 1.279 13 M_QAP_00001 C10 C 0 1.800 2.779 5.568 14 M_QAP_00001 C11 C 0 -0.172 3.232 4.296 15 M_QAP_00001 C12 C 0 1.502 5.011 4.481 16 M_QAP_00001 C13 C 0 1.359 1.515 5.822 17 M_QAP_00001 C14 C 0 3.135 6.874 4.364 18 M_QAP_00001 C15 C 0 0.140 1.091 5.305 19 M_QAP_00001 C16 C 0 -0.630 1.946 4.547 20 M_QAP_00001 C17 C 0 2.726 5.514 4.700 21 M_QAP_00001 H1 H 0 0.698 9.311 2.602 22 M_QAP_00001 H1A H 0 2.011 8.781 1.497 23 M_QAP_00001 HO2 H 0 1.539 -0.221 6.600 24 M_QAP_00001 H3 H 0 2.303 9.610 4.348 25 M_QAP_00001 H3A H 0 3.599 9.045 3.241 26 M_QAP_00001 HO3 H 0 -1.166 -0.278 5.109 27 M_QAP_00001 H4 H 0 0.192 11.576 2.725 28 M_QAP_00001 H5 H 0 3.965 10.476 1.153 29 M_QAP_00001 H7 H 0 0.587 13.897 2.089 30 M_QAP_00001 H8 H 0 4.390 12.809 0.543 31 M_QAP_00001 H9 H 0 2.705 14.543 1.010 32 M_QAP_00001 H10 H 0 2.750 3.095 5.973 33 M_QAP_00001 H11 H 0 -0.774 3.904 3.702 34 M_QAP_00001 H12 H 0 0.779 5.669 4.022 35 M_QAP_00001 H16 H 0 -1.581 1.620 4.153 36 M_QAP_00001 H17 H 0 3.461 4.867 5.157 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QAP_00001 C1 C2 SING 1 M_QAP_00001 C1 C3 SING 2 M_QAP_00001 O1 C3 SING 3 M_QAP_00001 O1 C14 SING 4 M_QAP_00001 C2 C4 DOUB 5 M_QAP_00001 C2 C5 SING 6 M_QAP_00001 O2 C13 SING 7 M_QAP_00001 O3 C15 SING 8 M_QAP_00001 C4 C7 SING 9 M_QAP_00001 O4 C14 DOUB 10 M_QAP_00001 C5 C8 DOUB 11 M_QAP_00001 C6 C10 DOUB 12 M_QAP_00001 C6 C11 SING 13 M_QAP_00001 C6 C12 SING 14 M_QAP_00001 C7 C9 DOUB 15 M_QAP_00001 C8 C9 SING 16 M_QAP_00001 C10 C13 SING 17 M_QAP_00001 C11 C16 DOUB 18 M_QAP_00001 C12 C17 DOUB 19 M_QAP_00001 C13 C15 DOUB 20 M_QAP_00001 C14 C17 SING 21 M_QAP_00001 C15 C16 SING 22 M_QAP_00001 C1 H1 SING 23 M_QAP_00001 C1 H1A SING 24 M_QAP_00001 O2 HO2 SING 25 M_QAP_00001 C3 H3 SING 26 M_QAP_00001 C3 H3A SING 27 M_QAP_00001 O3 HO3 SING 28 M_QAP_00001 C4 H4 SING 29 M_QAP_00001 C5 H5 SING 30 M_QAP_00001 C7 H7 SING 31 M_QAP_00001 C8 H8 SING 32 M_QAP_00001 C9 H9 SING 33 M_QAP_00001 C10 H10 SING 34 M_QAP_00001 C11 H11 SING 35 M_QAP_00001 C12 H12 SING 36 M_QAP_00001 C16 H16 SING 37 M_QAP_00001 C17 H17 SING 38 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QAP_00001 SMILES 'c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O' M_QAP_00001 SMILES_CANONICAL 'c1ccc(cc1)CCOC(=O)/C=C/c2ccc(c(c2)O)O' M_QAP_00001 InChI ;InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ ; M_QAP_00001 InChIKey SWUARLUWKZWEBQ-VQHVLOKHSA-N # _pdbx_chem_comp_model_audit.model_id M_QAP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QCT_00001 # _pdbx_chem_comp_model.id M_QCT_00001 _pdbx_chem_comp_model.comp_id QCT # _pdbx_chem_comp_model_reference.model_id M_QCT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SOWKUL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QCT_00001 experiment_temperature 293.0 M_QCT_00001 publication_doi 10.1016/j.molstruc.2008.11.043 M_QCT_00001 r_factor 3.83 M_QCT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QCT_00001 O10 O 0 13.602 -0.037 0.723 1 M_QCT_00001 C23 C 0 12.285 0.037 1.236 2 M_QCT_00001 C22 C 0 11.215 0.142 0.142 3 M_QCT_00001 O9 O 0 11.310 -0.950 -0.763 4 M_QCT_00001 C24 C 0 12.044 -1.198 2.077 5 M_QCT_00001 O11 O 0 12.971 -1.256 3.160 6 M_QCT_00001 C25 C 0 10.601 -1.270 2.614 7 M_QCT_00001 C26 C 0 10.289 -2.631 3.191 8 M_QCT_00001 O8 O 0 9.638 -1.040 1.565 9 M_QCT_00001 C21 C 0 9.837 0.097 0.777 10 M_QCT_00001 O7 O 0 9.723 1.322 1.528 11 M_QCT_00001 C3 C 0 8.458 1.636 1.992 12 M_QCT_00001 C4 C 0 8.273 1.646 3.425 13 M_QCT_00001 O2 O 0 9.218 1.361 4.218 14 M_QCT_00001 C2 C 0 7.453 2.033 1.151 15 M_QCT_00001 C11 C 0 7.515 2.213 -0.305 16 M_QCT_00001 C12 C 0 8.699 2.577 -0.952 17 M_QCT_00001 C13 C 0 8.740 2.710 -2.331 18 M_QCT_00001 O5 O 0 9.840 3.037 -3.059 19 M_QCT_00001 C14 C 0 7.574 2.507 -3.083 20 M_QCT_00001 O6 O 0 7.557 2.612 -4.436 21 M_QCT_00001 C15 C 0 6.399 2.184 -2.438 22 M_QCT_00001 C16 C 0 6.362 2.028 -1.068 23 M_QCT_00001 O1 O 0 6.202 2.289 1.638 24 M_QCT_00001 C9 C 0 5.936 2.286 2.985 25 M_QCT_00001 C8 C 0 4.657 2.589 3.379 26 M_QCT_00001 C7 C 0 4.388 2.646 4.744 27 M_QCT_00001 O4 O 0 3.170 2.950 5.231 28 M_QCT_00001 C6 C 0 5.385 2.385 5.690 29 M_QCT_00001 C5 C 0 6.638 2.057 5.282 30 M_QCT_00001 C10 C 0 6.966 2.000 3.893 31 M_QCT_00001 O3 O 0 7.608 1.789 6.195 32 M_QCT_00001 H101 H 0 13.884 0.720 0.585 33 M_QCT_00001 H23 H 0 12.219 0.825 1.814 34 M_QCT_00001 H22 H 0 11.325 0.985 -0.347 35 M_QCT_00001 HO91 H 0 11.384 -0.665 -1.529 36 M_QCT_00001 H24 H 0 12.194 -1.983 1.510 37 M_QCT_00001 HO11 H 0 12.751 -0.717 3.737 38 M_QCT_00001 H25 H 0 10.483 -0.591 3.312 39 M_QCT_00001 H262 H 0 9.388 -2.641 3.518 40 M_QCT_00001 H263 H 0 10.894 -2.818 3.914 41 M_QCT_00001 H261 H 0 10.390 -3.299 2.509 42 M_QCT_00001 H21 H 0 9.165 0.104 0.064 43 M_QCT_00001 H12 H 0 9.468 2.732 -0.452 44 M_QCT_00001 HO51 H 0 10.499 3.036 -2.571 45 M_QCT_00001 HO61 H 0 8.309 2.793 -4.707 46 M_QCT_00001 H15 H 0 5.621 2.070 -2.934 47 M_QCT_00001 H16 H 0 5.562 1.799 -0.651 48 M_QCT_00001 H8 H 0 3.989 2.752 2.752 49 M_QCT_00001 HO4 H 0 2.635 3.010 4.613 50 M_QCT_00001 H6 H 0 5.189 2.437 6.599 51 M_QCT_00001 HO3 H 0 8.307 1.607 5.807 52 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QCT_00001 O9 C22 SING 1 M_QCT_00001 O10 C23 SING 2 M_QCT_00001 C22 C23 SING 3 M_QCT_00001 C22 C21 SING 4 M_QCT_00001 C23 C24 SING 5 M_QCT_00001 C24 O11 SING 6 M_QCT_00001 C24 C25 SING 7 M_QCT_00001 C21 O8 SING 8 M_QCT_00001 C21 O7 SING 9 M_QCT_00001 O8 C25 SING 10 M_QCT_00001 O7 C3 SING 11 M_QCT_00001 C25 C26 SING 12 M_QCT_00001 O2 C4 DOUB 13 M_QCT_00001 O5 C13 SING 14 M_QCT_00001 C4 C3 SING 15 M_QCT_00001 C4 C10 SING 16 M_QCT_00001 C3 C2 DOUB 17 M_QCT_00001 O3 C5 SING 18 M_QCT_00001 C12 C13 DOUB 19 M_QCT_00001 C12 C11 SING 20 M_QCT_00001 C13 C14 SING 21 M_QCT_00001 C2 C11 SING 22 M_QCT_00001 C2 O1 SING 23 M_QCT_00001 C10 C5 DOUB 24 M_QCT_00001 C10 C9 SING 25 M_QCT_00001 C11 C16 DOUB 26 M_QCT_00001 C5 C6 SING 27 M_QCT_00001 C14 O6 SING 28 M_QCT_00001 C14 C15 DOUB 29 M_QCT_00001 O1 C9 SING 30 M_QCT_00001 C9 C8 DOUB 31 M_QCT_00001 C16 C15 SING 32 M_QCT_00001 C6 C7 DOUB 33 M_QCT_00001 C8 C7 SING 34 M_QCT_00001 C7 O4 SING 35 M_QCT_00001 O10 H101 SING 36 M_QCT_00001 C23 H23 SING 37 M_QCT_00001 C22 H22 SING 38 M_QCT_00001 O9 HO91 SING 39 M_QCT_00001 C24 H24 SING 40 M_QCT_00001 O11 HO11 SING 41 M_QCT_00001 C25 H25 SING 42 M_QCT_00001 C26 H262 SING 43 M_QCT_00001 C26 H263 SING 44 M_QCT_00001 C26 H261 SING 45 M_QCT_00001 C21 H21 SING 46 M_QCT_00001 C12 H12 SING 47 M_QCT_00001 O5 HO51 SING 48 M_QCT_00001 O6 HO61 SING 49 M_QCT_00001 C15 H15 SING 50 M_QCT_00001 C16 H16 SING 51 M_QCT_00001 C8 H8 SING 52 M_QCT_00001 O4 HO4 SING 53 M_QCT_00001 C6 H6 SING 54 M_QCT_00001 O3 HO3 SING 55 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QCT_00001 SMILES 'CC1C(C(C(C(O1)Oc2c(=O)c3c(cc(cc3oc2c4ccc(c(c4)O)O)O)O)O)O)O' M_QCT_00001 SMILES_CANONICAL ;C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc2c(=O)c3c(cc(cc3oc2c4ccc(c(c4)O)O)O)O)O)O)O ; M_QCT_00001 InChI ;InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 ; M_QCT_00001 InChIKey OXGUCUVFOIWWQJ-HQBVPOQASA-N # _pdbx_chem_comp_model_audit.model_id M_QCT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QDN_00001 # _pdbx_chem_comp_model.id M_QDN_00001 _pdbx_chem_comp_model.comp_id QDN # _pdbx_chem_comp_model_reference.model_id M_QDN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BOMDUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QDN_00001 experiment_temperature 295.0 M_QDN_00001 publication_doi 10.1107/S0108270183004515 M_QDN_00001 r_factor 3.3 M_QDN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QDN_00001 O1 O 0 4.642 5.041 4.253 1 M_QDN_00001 C10 C 0 4.441 3.844 3.511 2 M_QDN_00001 C11 C 0 5.583 2.851 3.760 3 M_QDN_00001 N1 N 0 5.478 2.181 5.082 4 M_QDN_00001 C15 C 0 6.343 0.988 5.048 5 M_QDN_00001 C14 C 0 7.774 1.359 4.610 6 M_QDN_00001 C16 C 0 5.971 3.058 6.168 7 M_QDN_00001 C17 C 0 7.478 3.362 6.040 8 M_QDN_00001 C18 C 0 7.747 4.822 6.285 9 M_QDN_00001 C19 C 0 8.326 5.335 7.279 10 M_QDN_00001 C13 C 0 7.911 2.879 4.649 11 M_QDN_00001 C12 C 0 6.989 3.468 3.587 12 M_QDN_00001 C4 C 0 4.352 4.139 2.017 13 M_QDN_00001 C5 C 0 4.901 5.271 1.493 14 M_QDN_00001 C6 C 0 4.880 5.486 0.103 15 M_QDN_00001 N N 0 4.347 4.665 -0.774 16 M_QDN_00001 C7 C 0 3.764 3.526 -0.268 17 M_QDN_00001 C3 C 0 3.722 3.225 1.119 18 M_QDN_00001 C2 C 0 3.074 2.046 1.518 19 M_QDN_00001 C8 C 0 3.169 2.640 -1.184 20 M_QDN_00001 C9 C 0 2.545 1.505 -0.769 21 M_QDN_00001 C1 C 0 2.474 1.207 0.607 22 M_QDN_00001 O O 0 1.853 0.113 1.114 23 M_QDN_00001 C C 0 1.196 -0.788 0.256 24 M_QDN_00001 H1 H 0 3.788 5.271 4.635 25 M_QDN_00001 H2 H 0 3.658 3.420 3.779 26 M_QDN_00001 H3 H 0 5.472 2.083 3.111 27 M_QDN_00001 H5 H 0 6.319 0.577 5.993 28 M_QDN_00001 H6 H 0 5.871 0.267 4.479 29 M_QDN_00001 H7 H 0 8.456 0.873 5.231 30 M_QDN_00001 H8 H 0 7.992 1.077 3.758 31 M_QDN_00001 H9 H 0 5.754 2.618 6.953 32 M_QDN_00001 H10 H 0 5.398 3.877 6.097 33 M_QDN_00001 H11 H 0 7.990 2.857 6.682 34 M_QDN_00001 H12 H 0 7.353 5.475 5.638 35 M_QDN_00001 H13 H 0 8.466 6.333 7.329 36 M_QDN_00001 H14 H 0 8.713 4.841 7.924 37 M_QDN_00001 H15 H 0 8.869 3.138 4.500 38 M_QDN_00001 H16 H 0 7.363 3.293 2.694 39 M_QDN_00001 H17 H 0 6.917 4.462 3.654 40 M_QDN_00001 H18 H 0 5.280 5.897 2.025 41 M_QDN_00001 H19 H 0 5.294 6.411 -0.251 42 M_QDN_00001 H20 H 0 2.992 1.801 2.453 43 M_QDN_00001 H21 H 0 3.203 2.780 -2.109 44 M_QDN_00001 H22 H 0 2.152 0.887 -1.388 45 M_QDN_00001 H23 H 0 0.766 -1.436 0.752 46 M_QDN_00001 H24 H 0 0.509 -0.387 -0.261 47 M_QDN_00001 H25 H 0 1.852 -1.105 -0.438 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QDN_00001 O C SING 1 M_QDN_00001 O C1 SING 2 M_QDN_00001 C9 C1 DOUB 3 M_QDN_00001 C9 C8 SING 4 M_QDN_00001 C1 C2 SING 5 M_QDN_00001 C8 C7 DOUB 6 M_QDN_00001 C2 C3 DOUB 7 M_QDN_00001 O1 C10 SING 8 M_QDN_00001 C3 C7 SING 9 M_QDN_00001 C3 C4 SING 10 M_QDN_00001 C7 N SING 11 M_QDN_00001 C10 C4 SING 12 M_QDN_00001 C10 C11 SING 13 M_QDN_00001 C4 C5 DOUB 14 M_QDN_00001 N C6 DOUB 15 M_QDN_00001 C6 C5 SING 16 M_QDN_00001 C16 N1 SING 17 M_QDN_00001 C16 C17 SING 18 M_QDN_00001 N1 C11 SING 19 M_QDN_00001 N1 C15 SING 20 M_QDN_00001 C11 C12 SING 21 M_QDN_00001 C18 C19 DOUB 22 M_QDN_00001 C18 C17 SING 23 M_QDN_00001 C17 C13 SING 24 M_QDN_00001 C12 C13 SING 25 M_QDN_00001 C15 C14 SING 26 M_QDN_00001 C13 C14 SING 27 M_QDN_00001 O1 H1 SING 28 M_QDN_00001 C10 H2 SING 29 M_QDN_00001 C11 H3 SING 30 M_QDN_00001 C15 H5 SING 31 M_QDN_00001 C15 H6 SING 32 M_QDN_00001 C14 H7 SING 33 M_QDN_00001 C14 H8 SING 34 M_QDN_00001 C16 H9 SING 35 M_QDN_00001 C16 H10 SING 36 M_QDN_00001 C17 H11 SING 37 M_QDN_00001 C18 H12 SING 38 M_QDN_00001 C19 H13 SING 39 M_QDN_00001 C19 H14 SING 40 M_QDN_00001 C13 H15 SING 41 M_QDN_00001 C12 H16 SING 42 M_QDN_00001 C12 H17 SING 43 M_QDN_00001 C5 H18 SING 44 M_QDN_00001 C6 H19 SING 45 M_QDN_00001 C2 H20 SING 46 M_QDN_00001 C8 H21 SING 47 M_QDN_00001 C9 H22 SING 48 M_QDN_00001 C H23 SING 49 M_QDN_00001 C H24 SING 50 M_QDN_00001 C H25 SING 51 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QDN_00001 SMILES 'COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O' M_QDN_00001 SMILES_CANONICAL 'COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O' M_QDN_00001 InChI ;InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 ; M_QDN_00001 InChIKey LOUPRKONTZGTKE-LHHVKLHASA-N # _pdbx_chem_comp_model_audit.model_id M_QDN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QDO_00001 # _pdbx_chem_comp_model.id M_QDO_00001 _pdbx_chem_comp_model.comp_id QDO # _pdbx_chem_comp_model_reference.model_id M_QDO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PASLEB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QDO_00001 experiment_temperature 93.0 M_QDO_00001 publication_doi 10.1021/jo0503106 M_QDO_00001 r_factor 4.04 M_QDO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QDO_00001 O3 O -1 22.031 3.924 14.229 1 M_QDO_00001 N3 N 1 23.315 3.726 14.087 2 M_QDO_00001 C2 C 0 23.827 2.455 14.036 3 M_QDO_00001 C1 C 0 22.827 1.362 14.208 4 M_QDO_00001 C11 C 0 25.173 2.241 13.821 5 M_QDO_00001 C12 C 0 25.743 0.863 13.691 6 M_QDO_00001 C4 C 0 24.186 4.776 14.034 7 M_QDO_00001 C5 C 0 23.688 6.102 14.179 8 M_QDO_00001 C6 C 0 24.583 7.142 14.232 9 M_QDO_00001 C7 C 0 25.955 6.915 14.074 10 M_QDO_00001 C8 C 0 26.457 5.649 13.914 11 M_QDO_00001 C9 C 0 25.556 4.597 13.905 12 M_QDO_00001 N10 N 1 26.028 3.263 13.743 13 M_QDO_00001 O10 O -1 27.315 3.085 13.537 14 M_QDO_00001 H2 H 0 23.277 0.542 14.533 15 M_QDO_00001 H3 H 0 22.148 1.630 14.877 16 M_QDO_00001 H5 H 0 26.429 0.853 12.975 17 M_QDO_00001 H6 H 0 25.026 0.228 13.439 18 M_QDO_00001 H8 H 0 22.753 6.266 14.239 19 M_QDO_00001 H9 H 0 24.266 8.025 14.378 20 M_QDO_00001 H10 H 0 26.552 7.654 14.076 21 M_QDO_00001 H11 H 0 27.390 5.500 13.814 22 M_QDO_00001 BR1 BR 0 26.552 0.308 15.380 23 M_QDO_00001 BR2 BR 0 21.955 1.000 12.484 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QDO_00001 C1 C2 SING 1 M_QDO_00001 O3 N3 SING 2 M_QDO_00001 C2 N3 DOUB 3 M_QDO_00001 C2 C11 SING 4 M_QDO_00001 N3 C4 SING 5 M_QDO_00001 C12 C11 SING 6 M_QDO_00001 C11 N10 DOUB 7 M_QDO_00001 C4 C5 DOUB 8 M_QDO_00001 C4 C9 SING 9 M_QDO_00001 C5 C6 SING 10 M_QDO_00001 N10 C9 SING 11 M_QDO_00001 N10 O10 SING 12 M_QDO_00001 C9 C8 DOUB 13 M_QDO_00001 C6 C7 DOUB 14 M_QDO_00001 C8 C7 SING 15 M_QDO_00001 C1 H2 SING 16 M_QDO_00001 C1 H3 SING 17 M_QDO_00001 C12 H5 SING 18 M_QDO_00001 C12 H6 SING 19 M_QDO_00001 C5 H8 SING 20 M_QDO_00001 C6 H9 SING 21 M_QDO_00001 C7 H10 SING 22 M_QDO_00001 C8 H11 SING 23 M_QDO_00001 C12 BR1 SING 24 M_QDO_00001 C1 BR2 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QDO_00001 SMILES 'c1ccc2c(c1)[n+](c(c([n+]2[O-])CBr)CBr)[O-]' M_QDO_00001 SMILES_CANONICAL 'c1ccc2c(c1)[n+](c(c([n+]2[O-])CBr)CBr)[O-]' M_QDO_00001 InChI 'InChI=1S/C10H8Br2N2O2/c11-5-9-10(6-12)14(16)8-4-2-1-3-7(8)13(9)15/h1-4H,5-6H2' M_QDO_00001 InChIKey DQKNFTLRMZOAMG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_QDO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QI9_00001 # _pdbx_chem_comp_model.id M_QI9_00001 _pdbx_chem_comp_model.comp_id QI9 # _pdbx_chem_comp_model_reference.model_id M_QI9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KAMDAD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QI9_00001 experiment_temperature 295.0 M_QI9_00001 publication_doi 10.1107/S0108270188013204 M_QI9_00001 r_factor 3.6 M_QI9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QI9_00001 O1 O 0 2.172 12.176 7.703 1 M_QI9_00001 C10 C 0 1.132 13.056 8.109 2 M_QI9_00001 C11 C 0 0.758 12.809 9.592 3 M_QI9_00001 N1 N 0 -0.297 11.793 9.733 4 M_QI9_00001 C15 C 0 0.283 10.424 9.597 5 M_QI9_00001 C14 C 0 1.280 10.118 10.723 6 M_QI9_00001 C16 C 0 -0.872 11.919 11.094 7 M_QI9_00001 C17 C 0 0.219 11.809 12.196 8 M_QI9_00001 C18 C 0 0.367 13.065 13.011 9 M_QI9_00001 C19 C 0 0.327 13.116 14.325 10 M_QI9_00001 C13 C 0 1.531 11.414 11.509 11 M_QI9_00001 C12 C 0 1.969 12.491 10.506 12 M_QI9_00001 C4 C 0 1.531 14.515 7.938 13 M_QI9_00001 C5 C 0 2.824 14.874 7.728 14 M_QI9_00001 C6 C 0 3.163 16.234 7.614 15 M_QI9_00001 N N 0 2.287 17.214 7.689 16 M_QI9_00001 C7 C 0 0.964 16.868 7.867 17 M_QI9_00001 C3 C 0 0.542 15.537 7.995 18 M_QI9_00001 C2 C 0 -0.841 15.274 8.165 19 M_QI9_00001 C8 C 0 0.014 17.913 7.950 20 M_QI9_00001 C9 C 0 -1.305 17.643 8.107 21 M_QI9_00001 C1 C 0 -1.730 16.299 8.228 22 M_QI9_00001 O O 0 -3.075 16.162 8.399 23 M_QI9_00001 C C 0 -3.558 14.853 8.698 24 M_QI9_00001 H1 H 0 2.169 12.143 6.718 25 M_QI9_00001 H2 H 0 0.218 12.829 7.602 26 M_QI9_00001 H3 H 0 0.228 13.699 10.026 27 M_QI9_00001 H5 H 0 0.809 10.320 8.511 28 M_QI9_00001 H6 H 0 -0.508 9.801 9.597 29 M_QI9_00001 H7 H 0 0.965 9.350 11.289 30 M_QI9_00001 H8 H 0 2.158 9.734 10.304 31 M_QI9_00001 H9 H 0 -1.587 11.223 11.213 32 M_QI9_00001 H10 H 0 -1.328 12.846 11.264 33 M_QI9_00001 H11 H 0 0.021 11.056 12.830 34 M_QI9_00001 H12 H 0 0.602 13.983 12.476 35 M_QI9_00001 H13 H 0 0.446 13.933 14.724 36 M_QI9_00001 H14 H 0 0.104 12.093 14.825 37 M_QI9_00001 H15 H 0 2.252 11.257 12.274 38 M_QI9_00001 H16 H 0 2.791 12.110 10.052 39 M_QI9_00001 H17 H 0 2.231 13.314 10.935 40 M_QI9_00001 H18 H 0 3.497 14.184 7.728 41 M_QI9_00001 H19 H 0 4.150 16.559 7.349 42 M_QI9_00001 H20 H 0 -1.131 14.334 8.208 43 M_QI9_00001 H21 H 0 0.436 18.867 7.955 44 M_QI9_00001 H22 H 0 -2.086 18.281 8.208 45 M_QI9_00001 H23 H 0 -3.268 14.485 9.420 46 M_QI9_00001 H24 H 0 -4.545 14.970 8.839 47 M_QI9_00001 H25 H 0 -3.289 14.050 7.905 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QI9_00001 C16 N1 SING 1 M_QI9_00001 C16 C17 SING 2 M_QI9_00001 N1 C15 SING 3 M_QI9_00001 N1 C11 SING 4 M_QI9_00001 C15 C14 SING 5 M_QI9_00001 C17 C18 SING 6 M_QI9_00001 C17 C13 SING 7 M_QI9_00001 O C SING 8 M_QI9_00001 O C1 SING 9 M_QI9_00001 C19 C18 DOUB 10 M_QI9_00001 C14 C13 SING 11 M_QI9_00001 C11 C10 SING 12 M_QI9_00001 C11 C12 SING 13 M_QI9_00001 C13 C12 SING 14 M_QI9_00001 C1 C2 DOUB 15 M_QI9_00001 C1 C9 SING 16 M_QI9_00001 C2 C3 SING 17 M_QI9_00001 C10 O1 SING 18 M_QI9_00001 C10 C4 SING 19 M_QI9_00001 C9 C8 DOUB 20 M_QI9_00001 C3 C4 DOUB 21 M_QI9_00001 C3 C7 SING 22 M_QI9_00001 C4 C5 SING 23 M_QI9_00001 C8 C7 SING 24 M_QI9_00001 C7 N DOUB 25 M_QI9_00001 C5 C6 DOUB 26 M_QI9_00001 N C6 SING 27 M_QI9_00001 O1 H1 SING 28 M_QI9_00001 C10 H2 SING 29 M_QI9_00001 C11 H3 SING 30 M_QI9_00001 C15 H5 SING 31 M_QI9_00001 C15 H6 SING 32 M_QI9_00001 C14 H7 SING 33 M_QI9_00001 C14 H8 SING 34 M_QI9_00001 C16 H9 SING 35 M_QI9_00001 C16 H10 SING 36 M_QI9_00001 C17 H11 SING 37 M_QI9_00001 C18 H12 SING 38 M_QI9_00001 C19 H13 SING 39 M_QI9_00001 C19 H14 SING 40 M_QI9_00001 C13 H15 SING 41 M_QI9_00001 C12 H16 SING 42 M_QI9_00001 C12 H17 SING 43 M_QI9_00001 C5 H18 SING 44 M_QI9_00001 C6 H19 SING 45 M_QI9_00001 C2 H20 SING 46 M_QI9_00001 C8 H21 SING 47 M_QI9_00001 C9 H22 SING 48 M_QI9_00001 C H23 SING 49 M_QI9_00001 C H24 SING 50 M_QI9_00001 C H25 SING 51 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QI9_00001 SMILES 'COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O' M_QI9_00001 SMILES_CANONICAL 'COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O' M_QI9_00001 InChI ;InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 ; M_QI9_00001 InChIKey LOUPRKONTZGTKE-WZBLMQSHSA-N # _pdbx_chem_comp_model_audit.model_id M_QI9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QIC_00001 # _pdbx_chem_comp_model.id M_QIC_00001 _pdbx_chem_comp_model.comp_id QIC # _pdbx_chem_comp_model_reference.model_id M_QIC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VUXRIP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QIC_00001 experiment_temperature 295.0 M_QIC_00001 publication_doi 10.1107/S0108270188002884 M_QIC_00001 r_factor 2.9 M_QIC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QIC_00001 C1 C 0 -0.396 -8.758 -1.708 1 M_QIC_00001 O1 O 0 0.715 -7.939 -2.030 2 M_QIC_00001 C2 C 0 -0.197 -9.285 -0.288 3 M_QIC_00001 O2 O 0 0.712 -7.342 0.773 4 M_QIC_00001 C3 C 0 -0.395 -8.248 0.801 5 M_QIC_00001 O3 O 0 -1.811 -6.571 1.699 6 M_QIC_00001 C4 C 0 -1.713 -7.520 0.621 7 M_QIC_00001 O4 O 0 -3.003 -6.106 -0.873 8 M_QIC_00001 C5 C 0 -1.799 -6.885 -0.754 9 M_QIC_00001 O5 O 0 -1.317 -10.857 -2.471 10 M_QIC_00001 C6 C 0 -1.714 -7.967 -1.819 11 M_QIC_00001 O6 O 0 0.297 -9.911 -3.678 12 M_QIC_00001 C7 C 0 -0.521 -9.956 -2.660 13 M_QIC_00001 HO1 H 0 0.512 -7.664 -2.858 14 M_QIC_00001 H2 H 0 -0.884 -9.992 -0.124 15 M_QIC_00001 H2A H 0 0.744 -9.622 -0.179 16 M_QIC_00001 HO2 H 0 0.537 -6.822 1.275 17 M_QIC_00001 H3 H 0 -0.340 -8.713 1.764 18 M_QIC_00001 HO3 H 0 -2.609 -6.121 1.499 19 M_QIC_00001 H4 H 0 -2.503 -8.139 0.610 20 M_QIC_00001 HO4 H 0 -3.793 -6.548 -0.955 21 M_QIC_00001 H5 H 0 -1.045 -6.321 -0.808 22 M_QIC_00001 H6 H 0 -2.324 -8.540 -1.613 23 M_QIC_00001 H6A H 0 -1.713 -7.570 -2.658 24 M_QIC_00001 HO6 H 0 0.212 -10.657 -4.087 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QIC_00001 C7 C1 SING 1 M_QIC_00001 O1 C1 SING 2 M_QIC_00001 C1 C2 SING 3 M_QIC_00001 C1 C6 SING 4 M_QIC_00001 O1 HO1 SING 5 M_QIC_00001 C2 C3 SING 6 M_QIC_00001 C2 H2 SING 7 M_QIC_00001 C2 H2A SING 8 M_QIC_00001 O2 C3 SING 9 M_QIC_00001 O2 HO2 SING 10 M_QIC_00001 C3 C4 SING 11 M_QIC_00001 C3 H3 SING 12 M_QIC_00001 C4 O3 SING 13 M_QIC_00001 O3 HO3 SING 14 M_QIC_00001 C5 C4 SING 15 M_QIC_00001 C4 H4 SING 16 M_QIC_00001 C5 O4 SING 17 M_QIC_00001 O4 HO4 SING 18 M_QIC_00001 C6 C5 SING 19 M_QIC_00001 C5 H5 SING 20 M_QIC_00001 O5 C7 DOUB 21 M_QIC_00001 C6 H6 SING 22 M_QIC_00001 C6 H6A SING 23 M_QIC_00001 C7 O6 SING 24 M_QIC_00001 O6 HO6 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QIC_00001 SMILES 'C1C(C(C(CC1(C(=O)O)O)O)O)O' M_QIC_00001 SMILES_CANONICAL 'C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O' M_QIC_00001 InChI ;InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 ; M_QIC_00001 InChIKey AAWZDTNXLSGCEK-WYWMIBKRSA-N # _pdbx_chem_comp_model_audit.model_id M_QIC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QNC_00001 # _pdbx_chem_comp_model.id M_QNC_00001 _pdbx_chem_comp_model.comp_id QNC # _pdbx_chem_comp_model_reference.model_id M_QNC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QQQAMS02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QNC_00001 experiment_temperature 100.0 M_QNC_00001 publication_doi 10.1023/B:JOCC.0000014688.79954.ca M_QNC_00001 r_factor 3.16 M_QNC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QNC_00001 C C 0 1.094 5.244 3.005 1 M_QNC_00001 O O 0 2.285 5.481 2.878 2 M_QNC_00001 N1 N 0 -0.846 5.524 4.439 3 M_QNC_00001 C2 C 0 0.252 6.071 3.942 4 M_QNC_00001 C3 C 0 0.720 7.364 4.276 5 M_QNC_00001 C4 C 0 0.036 8.099 5.203 6 M_QNC_00001 C5 C 0 -1.856 8.203 6.821 7 M_QNC_00001 C6 C 0 -2.957 7.621 7.373 8 M_QNC_00001 C7 C 0 -3.388 6.355 6.926 9 M_QNC_00001 C8 C 0 -2.697 5.686 5.952 10 M_QNC_00001 C4A C 0 -1.114 7.541 5.811 11 M_QNC_00001 C8A C 0 -1.534 6.259 5.380 12 M_QNC_00001 O2 O 0 0.456 4.268 2.399 13 M_QNC_00001 H3 H 0 1.564 7.688 3.865 14 M_QNC_00001 H4 H 0 0.352 9.030 5.465 15 M_QNC_00001 H5 H 0 -1.527 9.090 7.109 16 M_QNC_00001 H6 H 0 -3.464 8.092 8.118 17 M_QNC_00001 H7 H 0 -4.204 5.949 7.313 18 M_QNC_00001 H8 H 0 -3.019 4.815 5.600 19 M_QNC_00001 H2 H 0 1.075 3.693 1.818 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QNC_00001 C C2 SING 1 M_QNC_00001 C O DOUB 2 M_QNC_00001 C O2 SING 3 M_QNC_00001 N1 C8A DOUB 4 M_QNC_00001 N1 C2 SING 5 M_QNC_00001 C2 C3 DOUB 6 M_QNC_00001 C3 C4 SING 7 M_QNC_00001 C3 H3 SING 8 M_QNC_00001 C4 H4 SING 9 M_QNC_00001 C5 H5 SING 10 M_QNC_00001 C6 C5 DOUB 11 M_QNC_00001 C6 H6 SING 12 M_QNC_00001 C7 C6 SING 13 M_QNC_00001 C7 H7 SING 14 M_QNC_00001 C8 C7 DOUB 15 M_QNC_00001 C8 C8A SING 16 M_QNC_00001 C8 H8 SING 17 M_QNC_00001 C4A C4 DOUB 18 M_QNC_00001 C4A C5 SING 19 M_QNC_00001 C8A C4A SING 20 M_QNC_00001 O2 H2 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QNC_00001 SMILES 'c1ccc2c(c1)ccc(n2)C(=O)O' M_QNC_00001 SMILES_CANONICAL 'c1ccc2c(c1)ccc(n2)C(=O)O' M_QNC_00001 InChI 'InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)' M_QNC_00001 InChIKey LOAUVZALPPNFOQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_QNC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QND_00001 # _pdbx_chem_comp_model.id M_QND_00001 _pdbx_chem_comp_model.comp_id QND # _pdbx_chem_comp_model_reference.model_id M_QND_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QQQAMS02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QND_00001 experiment_temperature 100.0 M_QND_00001 publication_doi 10.1023/B:JOCC.0000014688.79954.ca M_QND_00001 r_factor 3.16 M_QND_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QND_00001 N1 N 0 -0.846 5.524 4.439 1 M_QND_00001 C2 C 0 0.252 6.071 3.942 2 M_QND_00001 C3 C 0 0.720 7.364 4.276 3 M_QND_00001 C4 C 0 0.036 8.099 5.203 4 M_QND_00001 C5 C 0 -1.856 8.203 6.821 5 M_QND_00001 C6 C 0 -2.957 7.621 7.373 6 M_QND_00001 C7 C 0 -3.388 6.355 6.926 7 M_QND_00001 C8 C 0 -2.697 5.686 5.952 8 M_QND_00001 C9 C 0 -1.114 7.541 5.811 9 M_QND_00001 C10 C 0 -1.534 6.259 5.380 10 M_QND_00001 C C 0 1.094 5.244 3.005 11 M_QND_00001 O1 O 0 2.285 5.481 2.878 12 M_QND_00001 O2 O 0 0.456 4.268 2.399 13 M_QND_00001 H3 H 0 1.564 7.688 3.865 14 M_QND_00001 H4 H 0 0.352 9.030 5.465 15 M_QND_00001 H5 H 0 -1.527 9.090 7.109 16 M_QND_00001 H6 H 0 -3.464 8.092 8.118 17 M_QND_00001 H7 H 0 -4.204 5.949 7.313 18 M_QND_00001 H8 H 0 -3.019 4.815 5.600 19 M_QND_00001 HO2 H 0 1.075 3.693 1.818 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QND_00001 N1 C2 DOUB 1 M_QND_00001 N1 C10 SING 2 M_QND_00001 C2 C3 SING 3 M_QND_00001 C2 C SING 4 M_QND_00001 C3 C4 DOUB 5 M_QND_00001 C3 H3 SING 6 M_QND_00001 C4 C9 SING 7 M_QND_00001 C4 H4 SING 8 M_QND_00001 C5 C6 DOUB 9 M_QND_00001 C5 C9 SING 10 M_QND_00001 C5 H5 SING 11 M_QND_00001 C6 C7 SING 12 M_QND_00001 C6 H6 SING 13 M_QND_00001 C7 C8 DOUB 14 M_QND_00001 C7 H7 SING 15 M_QND_00001 C8 C10 SING 16 M_QND_00001 C8 H8 SING 17 M_QND_00001 C9 C10 DOUB 18 M_QND_00001 C O1 DOUB 19 M_QND_00001 C O2 SING 20 M_QND_00001 O2 HO2 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QND_00001 SMILES 'c1ccc2c(c1)ccc(n2)C(=O)O' M_QND_00001 SMILES_CANONICAL 'c1ccc2c(c1)ccc(n2)C(=O)O' M_QND_00001 InChI 'InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)' M_QND_00001 InChIKey LOAUVZALPPNFOQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_QND_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QQ7_00001 # _pdbx_chem_comp_model.id M_QQ7_00001 _pdbx_chem_comp_model.comp_id QQ7 # _pdbx_chem_comp_model_reference.model_id M_QQ7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IJINIZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QQ7_00001 experiment_temperature 100.0 M_QQ7_00001 publication_doi None M_QQ7_00001 r_factor 6.59 M_QQ7_00001 all_atoms_have_sites Y M_QQ7_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QQ7_00001 N01 N 0 5.260 23.325 20.997 1 M_QQ7_00001 C01 C 0 4.372 23.095 22.120 2 M_QQ7_00001 C02 C 0 3.704 24.492 22.355 3 M_QQ7_00001 N02 N 0 5.057 22.862 23.377 4 M_QQ7_00001 N03 N 0 4.209 25.274 21.228 5 M_QQ7_00001 N04 N 0 4.152 24.875 23.647 6 M_QQ7_00001 C03 C 0 3.590 26.509 20.840 7 M_QQ7_00001 C04 C 0 5.850 22.226 20.263 8 M_QQ7_00001 C05 C 0 5.101 24.581 20.445 9 M_QQ7_00001 C06 C 0 3.689 25.996 24.373 10 M_QQ7_00001 C07 C 0 5.632 21.602 23.770 11 M_QQ7_00001 C08 C 0 4.911 23.900 24.250 12 M_QQ7_00001 O01 O 0 5.638 24.987 19.430 13 M_QQ7_00001 O02 O 0 5.349 23.905 25.400 14 M_QQ7_00001 N05 N 0 4.209 27.670 21.526 15 M_QQ7_00001 N06 N 0 4.271 27.280 23.959 16 M_QQ7_00001 C09 C 0 3.767 28.060 22.876 17 M_QQ7_00001 C10 C 0 4.799 28.701 20.855 18 M_QQ7_00001 C11 C 0 5.292 27.889 24.615 19 M_QQ7_00001 O03 O 0 5.892 27.422 25.549 20 M_QQ7_00001 N07 N 0 5.530 29.113 24.038 21 M_QQ7_00001 O04 O 0 5.125 28.672 19.676 22 M_QQ7_00001 N08 N 0 4.956 29.745 21.735 23 M_QQ7_00001 C12 C 0 4.484 29.454 23.070 24 M_QQ7_00001 C13 C 0 6.152 30.122 24.819 25 M_QQ7_00001 C14 C 0 5.619 30.950 21.361 26 M_QQ7_00001 N09 N 0 6.979 31.055 21.837 27 M_QQ7_00001 N10 N 0 7.346 30.700 24.206 28 M_QQ7_00001 N11 N 0 7.106 21.757 20.804 29 M_QQ7_00001 N12 N 0 6.949 21.397 23.213 30 M_QQ7_00001 C15 C 0 7.332 31.635 23.100 31 M_QQ7_00001 C16 C 0 8.537 30.632 24.819 32 M_QQ7_00001 C17 C 0 8.082 30.936 21.000 33 M_QQ7_00001 O05 O 0 8.877 29.990 25.808 34 M_QQ7_00001 N13 N 0 9.458 31.437 24.111 35 M_QQ7_00001 O06 O 0 8.067 30.550 19.848 36 M_QQ7_00001 N14 N 0 9.175 31.383 21.687 37 M_QQ7_00001 C18 C 0 8.822 32.008 22.924 38 M_QQ7_00001 C19 C 0 7.207 20.846 21.919 39 M_QQ7_00001 C20 C 0 8.292 21.876 20.114 40 M_QQ7_00001 C21 C 0 8.089 21.496 24.000 41 M_QQ7_00001 O07 O 0 8.116 21.858 25.149 42 M_QQ7_00001 N15 N 0 9.148 21.085 23.219 43 M_QQ7_00001 O08 O 0 8.473 22.476 19.076 44 M_QQ7_00001 N16 N 0 9.241 21.123 20.798 45 M_QQ7_00001 C22 C 0 8.725 20.479 21.972 46 M_QQ7_00001 N17 N 0 11.503 21.660 23.348 47 M_QQ7_00001 N18 N 0 11.587 21.810 20.965 48 M_QQ7_00001 C23 C 0 12.000 22.677 24.075 49 M_QQ7_00001 C24 C 0 12.260 21.383 22.202 50 M_QQ7_00001 C25 C 0 12.357 22.674 20.248 51 M_QQ7_00001 O09 O 0 12.127 23.047 19.100 52 M_QQ7_00001 N19 N 0 13.410 23.055 21.002 53 M_QQ7_00001 O10 O 0 11.554 23.151 25.146 54 M_QQ7_00001 N20 N 0 13.067 23.205 23.382 55 M_QQ7_00001 C26 C 0 14.484 23.876 20.494 56 M_QQ7_00001 C27 C 0 13.395 22.362 22.277 57 M_QQ7_00001 C28 C 0 14.107 24.027 24.086 58 M_QQ7_00001 N21 N 0 14.498 25.225 21.043 59 M_QQ7_00001 N22 N 0 14.276 25.334 23.485 60 M_QQ7_00001 C29 C 0 14.029 26.314 20.386 61 M_QQ7_00001 C30 C 0 15.124 25.540 22.329 62 M_QQ7_00001 C31 C 0 14.082 26.444 24.250 63 M_QQ7_00001 O11 O 0 13.522 26.574 25.313 64 M_QQ7_00001 N23 N 0 14.632 27.529 23.505 65 M_QQ7_00001 O12 O 0 13.458 26.292 19.309 66 M_QQ7_00001 N24 N 0 14.348 27.406 21.126 67 M_QQ7_00001 C32 C 0 14.769 28.855 24.049 68 M_QQ7_00001 C33 C 0 14.249 28.731 20.587 69 M_QQ7_00001 C34 C 0 15.192 27.108 22.243 70 M_QQ7_00001 N25 N 0 13.287 29.571 21.277 71 M_QQ7_00001 N26 N 0 13.676 29.741 23.654 72 M_QQ7_00001 C35 C 0 12.078 29.943 20.695 73 M_QQ7_00001 C36 C 0 13.592 30.419 22.396 74 M_QQ7_00001 C37 C 0 12.659 30.101 24.507 75 M_QQ7_00001 O13 O 0 12.535 29.732 25.708 76 M_QQ7_00001 N27 N 0 11.830 30.928 23.835 77 M_QQ7_00001 O O 0 11.611 29.463 19.659 78 M_QQ7_00001 N N 0 11.488 30.922 21.445 79 M_QQ7_00001 C38 C 0 12.363 31.344 22.571 80 M_QQ7_00001 C39 C 0 10.433 20.794 23.840 81 M_QQ7_00001 C40 C 0 10.596 20.931 20.333 82 M_QQ7_00001 C41 C 0 10.406 31.693 20.966 83 M_QQ7_00001 C C 0 10.784 31.721 24.533 84 M_QQ7_00001 H1 H 0 3.710 22.400 21.927 85 M_QQ7_00001 H2 H 0 2.727 24.424 22.325 86 M_QQ7_00001 H3 H 0 3.676 26.622 19.879 87 M_QQ7_00001 H4 H 0 2.645 26.475 21.056 88 M_QQ7_00001 H5 H 0 5.222 21.486 20.252 89 M_QQ7_00001 H6 H 0 5.991 22.506 19.347 90 M_QQ7_00001 H7 H 0 2.725 26.047 24.280 91 M_QQ7_00001 H8 H 0 3.884 25.855 25.315 92 M_QQ7_00001 H9 H 0 5.051 20.883 23.479 93 M_QQ7_00001 H10 H 0 5.687 21.565 24.737 94 M_QQ7_00001 H11 H 0 2.793 28.149 22.921 95 M_QQ7_00001 H12 H 0 3.875 30.142 23.405 96 M_QQ7_00001 H13 H 0 6.393 29.745 25.679 97 M_QQ7_00001 H14 H 0 5.509 30.830 24.979 98 M_QQ7_00001 H15 H 0 5.623 31.015 20.393 99 M_QQ7_00001 H16 H 0 5.112 31.700 21.704 100 M_QQ7_00001 H17 H 0 6.784 32.422 23.301 101 M_QQ7_00001 H18 H 0 8.947 32.980 22.887 102 M_QQ7_00001 H19 H 0 6.659 20.044 21.767 103 M_QQ7_00001 H20 H 0 8.875 19.510 21.957 104 M_QQ7_00001 H21 H 0 12.566 20.452 22.165 105 M_QQ7_00001 H22 H 0 15.329 23.444 20.695 106 M_QQ7_00001 H23 H 0 14.406 23.931 19.529 107 M_QQ7_00001 H24 H 0 14.245 21.900 22.429 108 M_QQ7_00001 H25 H 0 13.849 24.133 25.017 109 M_QQ7_00001 H26 H 0 14.953 23.554 24.067 110 M_QQ7_00001 H27 H 0 16.008 25.129 22.429 111 M_QQ7_00001 H28 H 0 14.795 28.796 25.017 112 M_QQ7_00001 H29 H 0 15.611 29.235 23.755 113 M_QQ7_00001 H30 H 0 15.122 29.152 20.635 114 M_QQ7_00001 H31 H 0 14.000 28.670 19.652 115 M_QQ7_00001 H32 H 0 16.109 27.434 22.117 116 M_QQ7_00001 H33 H 0 14.401 30.943 22.225 117 M_QQ7_00001 H34 H 0 12.592 32.296 22.541 118 M_QQ7_00001 H35 H 0 10.668 19.870 23.669 119 M_QQ7_00001 H36 H 0 10.353 20.907 24.801 120 M_QQ7_00001 H37 H 0 10.850 20.010 20.494 121 M_QQ7_00001 H38 H 0 10.617 21.079 19.373 122 M_QQ7_00001 H39 H 0 10.277 31.522 20.021 123 M_QQ7_00001 H40 H 0 10.611 32.638 21.074 124 M_QQ7_00001 H41 H 0 10.852 31.549 25.486 125 M_QQ7_00001 H42 H 0 10.962 32.662 24.391 126 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QQ7_00001 C09 C12 SING 1 M_QQ7_00001 C09 N06 SING 2 M_QQ7_00001 C09 N05 SING 3 M_QQ7_00001 C12 N07 SING 4 M_QQ7_00001 C12 N08 SING 5 M_QQ7_00001 C06 N06 SING 6 M_QQ7_00001 C06 N04 SING 7 M_QQ7_00001 N06 C11 SING 8 M_QQ7_00001 N07 C13 SING 9 M_QQ7_00001 N07 C11 SING 10 M_QQ7_00001 C13 N10 SING 11 M_QQ7_00001 N05 C03 SING 12 M_QQ7_00001 N05 C10 SING 13 M_QQ7_00001 C11 O03 DOUB 14 M_QQ7_00001 C03 N03 SING 15 M_QQ7_00001 N08 C14 SING 16 M_QQ7_00001 N08 C10 SING 17 M_QQ7_00001 C14 N09 SING 18 M_QQ7_00001 C10 O04 DOUB 19 M_QQ7_00001 C02 N04 SING 20 M_QQ7_00001 C02 N03 SING 21 M_QQ7_00001 C02 C01 SING 22 M_QQ7_00001 N04 C08 SING 23 M_QQ7_00001 N03 C05 SING 24 M_QQ7_00001 N10 C15 SING 25 M_QQ7_00001 N10 C16 SING 26 M_QQ7_00001 C15 N09 SING 27 M_QQ7_00001 C15 C18 SING 28 M_QQ7_00001 N09 C17 SING 29 M_QQ7_00001 C08 O02 DOUB 30 M_QQ7_00001 C08 N02 SING 31 M_QQ7_00001 C01 N02 SING 32 M_QQ7_00001 C01 N01 SING 33 M_QQ7_00001 C16 O05 DOUB 34 M_QQ7_00001 C16 N13 SING 35 M_QQ7_00001 C05 O01 DOUB 36 M_QQ7_00001 C05 N01 SING 37 M_QQ7_00001 C18 N13 SING 38 M_QQ7_00001 C18 N14 SING 39 M_QQ7_00001 N02 C07 SING 40 M_QQ7_00001 C17 O06 DOUB 41 M_QQ7_00001 C17 N14 SING 42 M_QQ7_00001 N01 C04 SING 43 M_QQ7_00001 N13 C SING 44 M_QQ7_00001 N14 C41 SING 45 M_QQ7_00001 C07 N12 SING 46 M_QQ7_00001 C04 N11 SING 47 M_QQ7_00001 C N27 SING 48 M_QQ7_00001 C41 N SING 49 M_QQ7_00001 N12 C19 SING 50 M_QQ7_00001 N12 C21 SING 51 M_QQ7_00001 N11 C19 SING 52 M_QQ7_00001 N11 C20 SING 53 M_QQ7_00001 N27 C38 SING 54 M_QQ7_00001 N27 C37 SING 55 M_QQ7_00001 C19 C22 SING 56 M_QQ7_00001 N C38 SING 57 M_QQ7_00001 N C35 SING 58 M_QQ7_00001 O07 C21 DOUB 59 M_QQ7_00001 C21 N15 SING 60 M_QQ7_00001 C38 C36 SING 61 M_QQ7_00001 O13 C37 DOUB 62 M_QQ7_00001 C37 N26 SING 63 M_QQ7_00001 C20 O08 DOUB 64 M_QQ7_00001 C20 N16 SING 65 M_QQ7_00001 C35 O DOUB 66 M_QQ7_00001 C35 N25 SING 67 M_QQ7_00001 C22 N15 SING 68 M_QQ7_00001 C22 N16 SING 69 M_QQ7_00001 N15 C39 SING 70 M_QQ7_00001 N16 C40 SING 71 M_QQ7_00001 C36 N26 SING 72 M_QQ7_00001 C36 N25 SING 73 M_QQ7_00001 N26 C32 SING 74 M_QQ7_00001 N25 C33 SING 75 M_QQ7_00001 C39 N17 SING 76 M_QQ7_00001 C32 N23 SING 77 M_QQ7_00001 C40 N18 SING 78 M_QQ7_00001 O10 C23 DOUB 79 M_QQ7_00001 O11 C31 DOUB 80 M_QQ7_00001 N17 C23 SING 81 M_QQ7_00001 N17 C24 SING 82 M_QQ7_00001 C33 N24 SING 83 M_QQ7_00001 C23 N20 SING 84 M_QQ7_00001 N18 C25 SING 85 M_QQ7_00001 N18 C24 SING 86 M_QQ7_00001 N23 C31 SING 87 M_QQ7_00001 N23 C34 SING 88 M_QQ7_00001 C31 N22 SING 89 M_QQ7_00001 O09 C25 DOUB 90 M_QQ7_00001 N24 C29 SING 91 M_QQ7_00001 N24 C34 SING 92 M_QQ7_00001 O12 C29 DOUB 93 M_QQ7_00001 C25 N19 SING 94 M_QQ7_00001 C29 N21 SING 95 M_QQ7_00001 C24 C27 SING 96 M_QQ7_00001 N20 C28 SING 97 M_QQ7_00001 N20 C27 SING 98 M_QQ7_00001 C34 C30 SING 99 M_QQ7_00001 N22 C28 SING 100 M_QQ7_00001 N22 C30 SING 101 M_QQ7_00001 N19 C27 SING 102 M_QQ7_00001 N19 C26 SING 103 M_QQ7_00001 N21 C30 SING 104 M_QQ7_00001 N21 C26 SING 105 M_QQ7_00001 C01 H1 SING 106 M_QQ7_00001 C02 H2 SING 107 M_QQ7_00001 C03 H3 SING 108 M_QQ7_00001 C03 H4 SING 109 M_QQ7_00001 C04 H5 SING 110 M_QQ7_00001 C04 H6 SING 111 M_QQ7_00001 C06 H7 SING 112 M_QQ7_00001 C06 H8 SING 113 M_QQ7_00001 C07 H9 SING 114 M_QQ7_00001 C07 H10 SING 115 M_QQ7_00001 C09 H11 SING 116 M_QQ7_00001 C12 H12 SING 117 M_QQ7_00001 C13 H13 SING 118 M_QQ7_00001 C13 H14 SING 119 M_QQ7_00001 C14 H15 SING 120 M_QQ7_00001 C14 H16 SING 121 M_QQ7_00001 C15 H17 SING 122 M_QQ7_00001 C18 H18 SING 123 M_QQ7_00001 C19 H19 SING 124 M_QQ7_00001 C22 H20 SING 125 M_QQ7_00001 C24 H21 SING 126 M_QQ7_00001 C26 H22 SING 127 M_QQ7_00001 C26 H23 SING 128 M_QQ7_00001 C27 H24 SING 129 M_QQ7_00001 C28 H25 SING 130 M_QQ7_00001 C28 H26 SING 131 M_QQ7_00001 C30 H27 SING 132 M_QQ7_00001 C32 H28 SING 133 M_QQ7_00001 C32 H29 SING 134 M_QQ7_00001 C33 H30 SING 135 M_QQ7_00001 C33 H31 SING 136 M_QQ7_00001 C34 H32 SING 137 M_QQ7_00001 C36 H33 SING 138 M_QQ7_00001 C38 H34 SING 139 M_QQ7_00001 C39 H35 SING 140 M_QQ7_00001 C39 H36 SING 141 M_QQ7_00001 C40 H37 SING 142 M_QQ7_00001 C40 H38 SING 143 M_QQ7_00001 C41 H39 SING 144 M_QQ7_00001 C41 H40 SING 145 M_QQ7_00001 C H41 SING 146 M_QQ7_00001 C H42 SING 147 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QQ7_00001 SMILES ;C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O ; M_QQ7_00001 SMILES_CANONICAL ;C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O ; M_QQ7_00001 InChI ;InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+ ; M_QQ7_00001 InChIKey ZDOBFUIMGBWEAB-XGFHMVPTSA-N # _pdbx_chem_comp_model_audit.model_id M_QQ7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QRP_00001 # _pdbx_chem_comp_model.id M_QRP_00001 _pdbx_chem_comp_model.comp_id QRP # _pdbx_chem_comp_model_reference.model_id M_QRP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code COCYEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QRP_00001 experiment_temperature 291.0 M_QRP_00001 publication_doi 10.1023/A:1009567127868 M_QRP_00001 r_factor 3.86 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QRP_00001 C C 0 4.357 -0.613 10.184 1 M_QRP_00001 N N 0 5.951 -2.484 10.222 2 M_QRP_00001 O O 0 3.796 0.247 10.841 3 M_QRP_00001 CA C 0 4.651 -2.009 10.765 4 M_QRP_00001 CB C 0 4.604 -2.066 12.278 5 M_QRP_00001 CG C 0 5.586 -1.223 13.021 6 M_QRP_00001 OAA O 0 7.357 -2.790 8.454 7 M_QRP_00001 CAH C 0 4.845 0.311 6.723 8 M_QRP_00001 CAI C 0 5.874 -0.827 6.939 9 M_QRP_00001 CAJ C 0 4.380 0.686 8.116 10 M_QRP_00001 CAN C 0 6.289 -2.358 8.945 11 M_QRP_00001 CAT C 0 5.304 -1.570 8.115 12 M_QRP_00001 NAU N 0 4.701 -0.491 8.916 13 M_QRP_00001 CD1 C 0 6.742 -0.602 12.534 14 M_QRP_00001 CD2 C 0 5.532 -0.960 14.422 15 M_QRP_00001 NE1 N 0 7.384 0.030 13.588 16 M_QRP_00001 CE2 C 0 6.648 -0.161 14.730 17 M_QRP_00001 CE3 C 0 4.635 -1.266 15.422 18 M_QRP_00001 CH2 C 0 5.975 -0.042 17.017 19 M_QRP_00001 CZ2 C 0 6.901 0.316 16.016 20 M_QRP_00001 CZ3 C 0 4.834 -0.834 16.727 21 M_QRP_00001 HN H 0 6.600 -2.919 10.847 22 M_QRP_00001 HA H 0 3.868 -2.684 10.389 23 M_QRP_00001 HB H 0 4.772 -3.112 12.575 24 M_QRP_00001 HBA H 0 3.596 -1.754 12.590 25 M_QRP_00001 HAH H 0 5.317 1.172 6.228 26 M_QRP_00001 HAHA H 0 3.999 -0.043 6.115 27 M_QRP_00001 HAI H 0 5.940 -1.476 6.053 28 M_QRP_00001 HAIA H 0 6.870 -0.422 7.171 29 M_QRP_00001 HAJ H 0 3.299 0.886 8.128 30 M_QRP_00001 HAJA H 0 4.921 1.570 8.485 31 M_QRP_00001 HAT H 0 4.513 -2.248 7.760 32 M_QRP_00001 HD1 H 0 7.078 -0.614 11.508 33 M_QRP_00001 HE3 H 0 3.760 -1.854 15.187 34 M_QRP_00001 HH2 H 0 6.139 0.294 18.030 35 M_QRP_00001 HZ2 H 0 7.763 0.929 16.234 36 M_QRP_00001 HZ3 H 0 4.134 -1.095 17.506 37 M_QRP_00001 HNE1 H 0 8.241 0.541 13.526 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QRP_00001 O C DOUB 1 M_QRP_00001 C CA SING 2 M_QRP_00001 C NAU SING 3 M_QRP_00001 CA N SING 4 M_QRP_00001 N CAN SING 5 M_QRP_00001 N HN SING 6 M_QRP_00001 CB CA SING 7 M_QRP_00001 CA HA SING 8 M_QRP_00001 CB CG SING 9 M_QRP_00001 CB HB SING 10 M_QRP_00001 CB HBA SING 11 M_QRP_00001 CD2 CG SING 12 M_QRP_00001 CG CD1 DOUB 13 M_QRP_00001 CAN OAA DOUB 14 M_QRP_00001 CAJ CAH SING 15 M_QRP_00001 CAH CAI SING 16 M_QRP_00001 CAH HAH SING 17 M_QRP_00001 CAH HAHA SING 18 M_QRP_00001 CAT CAI SING 19 M_QRP_00001 CAI HAI SING 20 M_QRP_00001 CAI HAIA SING 21 M_QRP_00001 NAU CAJ SING 22 M_QRP_00001 CAJ HAJ SING 23 M_QRP_00001 CAJ HAJA SING 24 M_QRP_00001 CAT CAN SING 25 M_QRP_00001 NAU CAT SING 26 M_QRP_00001 CAT HAT SING 27 M_QRP_00001 NE1 CD1 SING 28 M_QRP_00001 CD1 HD1 SING 29 M_QRP_00001 CE3 CD2 DOUB 30 M_QRP_00001 CD2 CE2 SING 31 M_QRP_00001 CE2 NE1 SING 32 M_QRP_00001 CZ2 CE2 DOUB 33 M_QRP_00001 CZ3 CE3 SING 34 M_QRP_00001 CE3 HE3 SING 35 M_QRP_00001 CZ3 CH2 DOUB 36 M_QRP_00001 CH2 CZ2 SING 37 M_QRP_00001 CH2 HH2 SING 38 M_QRP_00001 CZ2 HZ2 SING 39 M_QRP_00001 CZ3 HZ3 SING 40 M_QRP_00001 NE1 HNE1 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QRP_00001 SMILES 'c1ccc2c(c1)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)N3' M_QRP_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3' M_QRP_00001 InChI ;InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1 ; M_QRP_00001 InChIKey RYFZBPVMVYTEKZ-KBPBESRZSA-N # _pdbx_chem_comp_model_audit.model_id M_QRP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QSC_00001 # _pdbx_chem_comp_model.id M_QSC_00001 _pdbx_chem_comp_model.comp_id QSC # _pdbx_chem_comp_model_reference.model_id M_QSC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GADPUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QSC_00001 experiment_temperature 120.0 M_QSC_00001 publication_doi 10.1107/S0108270103006383 M_QSC_00001 r_factor 4.44 M_QSC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QSC_00001 CAE C 0 4.140 6.790 8.951 1 M_QSC_00001 CAT C 0 7.931 4.705 11.609 2 M_QSC_00001 CAY C 0 6.701 4.245 12.018 3 M_QSC_00001 CAZ C 0 8.054 5.342 10.394 4 M_QSC_00001 CBE C 0 5.580 4.446 11.228 5 M_QSC_00001 CBF C 0 6.926 5.545 9.604 6 M_QSC_00001 NBR N 0 4.672 4.653 7.822 7 M_QSC_00001 CCI C 0 5.678 5.095 10.007 8 M_QSC_00001 CCL C 0 4.458 5.303 9.133 9 M_QSC_00001 HAE H 0 3.374 6.889 8.348 10 M_QSC_00001 HAEA H 0 3.925 7.188 9.820 11 M_QSC_00001 HAEB H 0 4.919 7.246 8.567 12 M_QSC_00001 HAT H 0 8.693 4.585 12.165 13 M_QSC_00001 HAY H 0 6.618 3.785 12.845 14 M_QSC_00001 HAZ H 0 8.906 5.641 10.097 15 M_QSC_00001 HBE H 0 4.733 4.137 11.526 16 M_QSC_00001 HBF H 0 7.013 6.000 8.773 17 M_QSC_00001 HNBR H 0 5.567 5.022 7.492 18 M_QSC_00001 HCL H 0 3.675 4.866 9.578 19 M_QSC_00001 H2 H 0 3.935 5.051 7.337 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QSC_00001 CAE CCL SING 1 M_QSC_00001 CAT CAY DOUB 2 M_QSC_00001 CAT CAZ SING 3 M_QSC_00001 CAY CBE SING 4 M_QSC_00001 CAZ CBF DOUB 5 M_QSC_00001 CBE CCI DOUB 6 M_QSC_00001 CBF CCI SING 7 M_QSC_00001 NBR CCL SING 8 M_QSC_00001 CCI CCL SING 9 M_QSC_00001 CAE HAE SING 10 M_QSC_00001 CAE HAEA SING 11 M_QSC_00001 CAE HAEB SING 12 M_QSC_00001 CAT HAT SING 13 M_QSC_00001 CAY HAY SING 14 M_QSC_00001 CAZ HAZ SING 15 M_QSC_00001 CBE HBE SING 16 M_QSC_00001 CBF HBF SING 17 M_QSC_00001 NBR HNBR SING 18 M_QSC_00001 CCL HCL SING 19 M_QSC_00001 NBR H2 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QSC_00001 SMILES 'CC(c1ccccc1)N' M_QSC_00001 SMILES_CANONICAL 'C[C@H](c1ccccc1)N' M_QSC_00001 InChI 'InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1' M_QSC_00001 InChIKey RQEUFEKYXDPUSK-SSDOTTSWSA-N # _pdbx_chem_comp_model_audit.model_id M_QSC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QUE_00001 # _pdbx_chem_comp_model.id M_QUE_00001 _pdbx_chem_comp_model.comp_id QUE # _pdbx_chem_comp_model_reference.model_id M_QUE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AKIJEK01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QUE_00001 experiment_temperature 110.0 M_QUE_00001 publication_doi 10.1107/S0108768110041996 M_QUE_00001 r_factor 2.04 M_QUE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QUE_00001 C1 C 0 0.671 -0.538 3.193 1 M_QUE_00001 C2 C 0 1.388 0.245 2.311 2 M_QUE_00001 C3 C 0 2.298 1.228 2.787 3 M_QUE_00001 C4 C 0 2.442 1.386 4.170 4 M_QUE_00001 C5 C 0 1.743 0.599 5.078 5 M_QUE_00001 C6 C 0 0.864 -0.355 4.575 6 M_QUE_00001 C9 C 0 3.067 2.045 1.906 7 M_QUE_00001 C10 C 0 3.945 3.010 2.501 8 M_QUE_00001 C11 C 0 4.034 3.133 3.869 9 M_QUE_00001 C14 C 0 4.860 4.072 4.631 10 M_QUE_00001 C15 C 0 4.800 4.083 6.034 11 M_QUE_00001 C16 C 0 5.589 4.966 6.764 12 M_QUE_00001 C17 C 0 6.465 5.842 6.125 13 M_QUE_00001 C18 C 0 6.502 5.861 4.723 14 M_QUE_00001 C19 C 0 5.718 4.985 3.987 15 M_QUE_00001 O12 O 0 3.283 2.325 4.675 16 M_QUE_00001 O13 O 0 2.996 1.947 0.636 17 M_QUE_00001 O23 O 0 7.341 6.762 4.133 18 M_QUE_00001 O24 O 0 7.299 6.678 6.786 19 M_QUE_00001 O27 O 0 4.647 3.811 1.666 20 M_QUE_00001 O29 O 0 0.206 -1.108 5.478 21 M_QUE_00001 O30 O 0 1.205 0.085 0.981 22 M_QUE_00001 H1 H 0 -0.020 -1.284 2.822 23 M_QUE_00001 H5 H 0 1.886 0.705 6.146 24 M_QUE_00001 H15 H 0 4.139 3.394 6.543 25 M_QUE_00001 H16 H 0 5.529 5.009 7.845 26 M_QUE_00001 H19 H 0 5.783 4.994 2.906 27 M_QUE_00001 HO3 H 0 7.287 6.639 3.175 28 M_QUE_00001 HO4 H 0 7.231 6.464 7.726 29 M_QUE_00001 HO7 H 0 4.585 3.416 0.785 30 M_QUE_00001 HO9 H 0 -0.360 -1.757 5.039 31 M_QUE_00001 HO0 H 0 1.812 0.712 0.565 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QUE_00001 C1 C2 DOUB 1 M_QUE_00001 C1 C6 SING 2 M_QUE_00001 C1 H1 SING 3 M_QUE_00001 C2 C3 SING 4 M_QUE_00001 C2 O30 SING 5 M_QUE_00001 C3 C4 DOUB 6 M_QUE_00001 C3 C9 SING 7 M_QUE_00001 C4 C5 SING 8 M_QUE_00001 C4 O12 SING 9 M_QUE_00001 C5 C6 DOUB 10 M_QUE_00001 C5 H5 SING 11 M_QUE_00001 C6 O29 SING 12 M_QUE_00001 C9 C10 SING 13 M_QUE_00001 C9 O13 DOUB 14 M_QUE_00001 C10 C11 DOUB 15 M_QUE_00001 C10 O27 SING 16 M_QUE_00001 C11 C14 SING 17 M_QUE_00001 C11 O12 SING 18 M_QUE_00001 C14 C15 DOUB 19 M_QUE_00001 C14 C19 SING 20 M_QUE_00001 C15 C16 SING 21 M_QUE_00001 C15 H15 SING 22 M_QUE_00001 C16 C17 DOUB 23 M_QUE_00001 C16 H16 SING 24 M_QUE_00001 C17 C18 SING 25 M_QUE_00001 C17 O24 SING 26 M_QUE_00001 C18 C19 DOUB 27 M_QUE_00001 C18 O23 SING 28 M_QUE_00001 C19 H19 SING 29 M_QUE_00001 O23 HO3 SING 30 M_QUE_00001 O24 HO4 SING 31 M_QUE_00001 O27 HO7 SING 32 M_QUE_00001 O29 HO9 SING 33 M_QUE_00001 O30 HO0 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QUE_00001 SMILES 'c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O' M_QUE_00001 SMILES_CANONICAL 'c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O' M_QUE_00001 InChI ;InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H ; M_QUE_00001 InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_QUE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QUZ_00001 # _pdbx_chem_comp_model.id M_QUZ_00001 _pdbx_chem_comp_model.comp_id QUZ # _pdbx_chem_comp_model_reference.model_id M_QUZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QUINAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QUZ_00001 experiment_temperature 295.0 M_QUZ_00001 publication_doi 10.1107/S0567740876004524 M_QUZ_00001 r_factor 4.0 M_QUZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QUZ_00001 C01 C 0 1.008 1.653 -1.405 1 M_QUZ_00001 C02 C 0 -0.198 1.014 -1.719 2 M_QUZ_00001 C03 C 0 -0.814 1.211 -2.907 3 M_QUZ_00001 C04 C 0 -0.232 2.075 -3.858 4 M_QUZ_00001 N05 N 0 -0.858 2.300 -5.057 5 M_QUZ_00001 C06 C 0 -0.244 3.110 -5.879 6 M_QUZ_00001 N07 N 0 0.939 3.747 -5.703 7 M_QUZ_00001 C08 C 0 1.518 3.538 -4.551 8 M_QUZ_00001 C09 C 0 0.982 2.704 -3.553 9 M_QUZ_00001 C10 C 0 1.599 2.484 -2.299 10 M_QUZ_00001 H01 H 0 1.408 1.501 -0.535 11 M_QUZ_00001 H02 H 0 -0.641 0.435 -1.063 12 M_QUZ_00001 H03 H 0 -1.649 0.775 -3.175 13 M_QUZ_00001 H06 H 0 -0.687 3.263 -6.731 14 M_QUZ_00001 H08 H 0 2.396 3.982 -4.385 15 M_QUZ_00001 H10 H 0 2.511 2.947 -2.141 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QUZ_00001 C01 C02 DOUB 1 M_QUZ_00001 C01 C10 SING 2 M_QUZ_00001 C02 C03 SING 3 M_QUZ_00001 C03 C04 DOUB 4 M_QUZ_00001 C04 N05 SING 5 M_QUZ_00001 C04 C09 SING 6 M_QUZ_00001 N05 C06 DOUB 7 M_QUZ_00001 C06 N07 SING 8 M_QUZ_00001 N07 C08 DOUB 9 M_QUZ_00001 C08 C09 SING 10 M_QUZ_00001 C09 C10 DOUB 11 M_QUZ_00001 C01 H01 SING 12 M_QUZ_00001 C02 H02 SING 13 M_QUZ_00001 C03 H03 SING 14 M_QUZ_00001 C06 H06 SING 15 M_QUZ_00001 C08 H08 SING 16 M_QUZ_00001 C10 H10 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QUZ_00001 SMILES 'c1ccc2c(c1)cncn2' M_QUZ_00001 SMILES_CANONICAL 'c1ccc2c(c1)cncn2' M_QUZ_00001 InChI 'InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H' M_QUZ_00001 InChIKey JWVCLYRUEFBMGU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_QUZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_QY9_00001 # _pdbx_chem_comp_model.id M_QY9_00001 _pdbx_chem_comp_model.comp_id QY9 # _pdbx_chem_comp_model_reference.model_id M_QY9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AXUDIH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_QY9_00001 experiment_temperature 100.0 M_QY9_00001 publication_doi 10.1021/cg200547k M_QY9_00001 r_factor 2.64 M_QY9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_QY9_00001 CAA C 0 -0.671 -3.093 -9.777 1 M_QY9_00001 OAB O 0 -1.057 -2.820 -7.416 2 M_QY9_00001 CAC C 0 1.221 -5.679 -4.255 3 M_QY9_00001 CAD C 0 2.163 -4.924 -4.941 4 M_QY9_00001 CAE C 0 0.014 -5.980 -4.843 5 M_QY9_00001 CAF C 0 1.880 -4.459 -6.229 6 M_QY9_00001 CAG C 0 -0.279 -5.532 -6.135 7 M_QY9_00001 OAH O 0 0.427 -4.360 -8.122 8 M_QY9_00001 CAI C 0 -0.490 -3.370 -8.314 9 M_QY9_00001 CAJ C 0 0.668 -4.769 -6.791 10 M_QY9_00001 HAA H 0 -1.391 -2.440 -9.898 11 M_QY9_00001 HAAA H 0 -0.902 -3.924 -10.241 12 M_QY9_00001 HAAB H 0 0.162 -2.733 -10.146 13 M_QY9_00001 HAC H 0 1.411 -5.988 -3.376 14 M_QY9_00001 HAD H 0 2.999 -4.724 -4.535 15 M_QY9_00001 HAE H 0 -0.625 -6.498 -4.369 16 M_QY9_00001 HAF H 0 2.516 -3.938 -6.705 17 M_QY9_00001 HAG H 0 -1.107 -5.745 -6.550 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_QY9_00001 CAA CAI SING 1 M_QY9_00001 OAB CAI DOUB 2 M_QY9_00001 CAC CAD DOUB 3 M_QY9_00001 CAC CAE SING 4 M_QY9_00001 CAD CAF SING 5 M_QY9_00001 CAE CAG DOUB 6 M_QY9_00001 CAF CAJ DOUB 7 M_QY9_00001 CAG CAJ SING 8 M_QY9_00001 OAH CAI SING 9 M_QY9_00001 OAH CAJ SING 10 M_QY9_00001 CAA HAA SING 11 M_QY9_00001 CAA HAAA SING 12 M_QY9_00001 CAA HAAB SING 13 M_QY9_00001 CAC HAC SING 14 M_QY9_00001 CAD HAD SING 15 M_QY9_00001 CAE HAE SING 16 M_QY9_00001 CAF HAF SING 17 M_QY9_00001 CAG HAG SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_QY9_00001 SMILES 'CC(=O)Oc1ccccc1' M_QY9_00001 SMILES_CANONICAL 'CC(=O)Oc1ccccc1' M_QY9_00001 InChI 'InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3' M_QY9_00001 InChIKey IPBVNPXQWQGGJP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_QY9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_R16_00001 # _pdbx_chem_comp_model.id M_R16_00001 _pdbx_chem_comp_model.comp_id R16 # _pdbx_chem_comp_model_reference.model_id M_R16_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QQQFBP01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_R16_00001 experiment_temperature 273.0 M_R16_00001 publication_doi 10.1021/cm050130c M_R16_00001 r_factor 4.29 M_R16_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_R16_00001 C27 C 0 2.953 -1.464 9.008 1 M_R16_00001 C28 C 0 2.601 -0.478 7.895 2 M_R16_00001 C29 C 0 2.169 -1.177 6.602 3 M_R16_00001 C30 C 0 1.813 -0.201 5.475 4 M_R16_00001 C31 C 0 1.376 -0.903 4.185 5 M_R16_00001 C32 C 0 1.019 0.074 3.059 6 M_R16_00001 C33 C 0 0.578 -0.627 1.770 7 M_R16_00001 C34 C 0 0.221 0.350 0.645 8 M_R16_00001 C35 C 0 -0.221 -0.350 -0.645 9 M_R16_00001 C36 C 0 -0.578 0.627 -1.770 10 M_R16_00001 C37 C 0 -1.019 -0.074 -3.059 11 M_R16_00001 C38 C 0 -1.376 0.903 -4.185 12 M_R16_00001 C39 C 0 -1.813 0.201 -5.475 13 M_R16_00001 C40 C 0 -2.169 1.177 -6.602 14 M_R16_00001 C41 C 0 -2.601 0.478 -7.895 15 M_R16_00001 C42 C 0 -2.953 1.464 -9.008 16 M_R16_00001 H271 H 0 3.781 -2.123 8.700 17 M_R16_00001 H272 H 0 2.089 -2.100 9.259 18 M_R16_00001 H273 H 0 3.264 -0.941 9.926 19 M_R16_00001 H281 H 0 1.790 0.188 8.239 20 M_R16_00001 H282 H 0 3.472 0.168 7.689 21 M_R16_00001 H291 H 0 2.980 -1.845 6.262 22 M_R16_00001 H292 H 0 1.298 -1.823 6.812 23 M_R16_00001 H301 H 0 2.685 0.442 5.262 24 M_R16_00001 H302 H 0 1.004 0.469 5.816 25 M_R16_00001 H311 H 0 2.184 -1.573 3.843 26 M_R16_00001 H312 H 0 0.503 -1.546 4.398 27 M_R16_00001 H321 H 0 1.892 0.716 2.844 28 M_R16_00001 H322 H 0 0.212 0.745 3.402 29 M_R16_00001 H331 H 0 1.385 -1.299 1.426 30 M_R16_00001 H332 H 0 -0.295 -1.269 1.985 31 M_R16_00001 H341 H 0 1.094 0.992 0.429 32 M_R16_00001 H342 H 0 -0.585 1.022 0.989 33 M_R16_00001 H351 H 0 0.585 -1.022 -0.989 34 M_R16_00001 H352 H 0 -1.094 -0.992 -0.429 35 M_R16_00001 H361 H 0 0.295 1.269 -1.985 36 M_R16_00001 H362 H 0 -1.385 1.299 -1.426 37 M_R16_00001 H371 H 0 -0.212 -0.745 -3.402 38 M_R16_00001 H372 H 0 -1.892 -0.716 -2.844 39 M_R16_00001 H381 H 0 -0.503 1.546 -4.398 40 M_R16_00001 H382 H 0 -2.184 1.573 -3.843 41 M_R16_00001 H391 H 0 -1.004 -0.469 -5.816 42 M_R16_00001 H392 H 0 -2.685 -0.442 -5.262 43 M_R16_00001 H401 H 0 -1.298 1.823 -6.812 44 M_R16_00001 H402 H 0 -2.980 1.845 -6.262 45 M_R16_00001 H411 H 0 -1.790 -0.188 -8.239 46 M_R16_00001 H412 H 0 -3.472 -0.168 -7.689 47 M_R16_00001 H421 H 0 -3.781 2.123 -8.700 48 M_R16_00001 H422 H 0 -2.089 2.100 -9.259 49 M_R16_00001 H423 H 0 -3.264 0.941 -9.926 50 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_R16_00001 C27 C28 SING 1 M_R16_00001 C27 H271 SING 2 M_R16_00001 C27 H272 SING 3 M_R16_00001 C27 H273 SING 4 M_R16_00001 C28 C29 SING 5 M_R16_00001 C28 H281 SING 6 M_R16_00001 C28 H282 SING 7 M_R16_00001 C29 C30 SING 8 M_R16_00001 C29 H291 SING 9 M_R16_00001 C29 H292 SING 10 M_R16_00001 C30 C31 SING 11 M_R16_00001 C30 H301 SING 12 M_R16_00001 C30 H302 SING 13 M_R16_00001 C31 C32 SING 14 M_R16_00001 C31 H311 SING 15 M_R16_00001 C31 H312 SING 16 M_R16_00001 C32 C33 SING 17 M_R16_00001 C32 H321 SING 18 M_R16_00001 C32 H322 SING 19 M_R16_00001 C33 C34 SING 20 M_R16_00001 C33 H331 SING 21 M_R16_00001 C33 H332 SING 22 M_R16_00001 C34 C35 SING 23 M_R16_00001 C34 H341 SING 24 M_R16_00001 C34 H342 SING 25 M_R16_00001 C35 C36 SING 26 M_R16_00001 C35 H351 SING 27 M_R16_00001 C35 H352 SING 28 M_R16_00001 C36 C37 SING 29 M_R16_00001 C36 H361 SING 30 M_R16_00001 C36 H362 SING 31 M_R16_00001 C37 C38 SING 32 M_R16_00001 C37 H371 SING 33 M_R16_00001 C37 H372 SING 34 M_R16_00001 C38 C39 SING 35 M_R16_00001 C38 H381 SING 36 M_R16_00001 C38 H382 SING 37 M_R16_00001 C39 C40 SING 38 M_R16_00001 C39 H391 SING 39 M_R16_00001 C39 H392 SING 40 M_R16_00001 C40 C41 SING 41 M_R16_00001 C40 H401 SING 42 M_R16_00001 C40 H402 SING 43 M_R16_00001 C41 C42 SING 44 M_R16_00001 C41 H411 SING 45 M_R16_00001 C41 H412 SING 46 M_R16_00001 C42 H421 SING 47 M_R16_00001 C42 H422 SING 48 M_R16_00001 C42 H423 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_R16_00001 SMILES CCCCCCCCCCCCCCCC M_R16_00001 SMILES_CANONICAL CCCCCCCCCCCCCCCC M_R16_00001 InChI InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 M_R16_00001 InChIKey DCAYPVUWAIABOU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_R16_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_R18_00001 # _pdbx_chem_comp_model.id M_R18_00001 _pdbx_chem_comp_model.comp_id R18 # _pdbx_chem_comp_model_reference.model_id M_R18_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HMESTR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_R18_00001 experiment_temperature 295.0 M_R18_00001 publication_doi 10.1107/S0567740881002835 M_R18_00001 r_factor 3.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_R18_00001 C1 C 0 -0.404 -4.709 5.156 1 M_R18_00001 C2 C 0 -0.437 -4.062 3.785 2 M_R18_00001 C3 C 0 0.639 -3.032 3.612 3 M_R18_00001 C4 C 0 1.883 -3.281 4.298 4 M_R18_00001 C5 C 0 2.069 -4.330 5.120 5 M_R18_00001 C6 C 0 3.467 -4.629 5.625 6 M_R18_00001 C7 C 0 3.468 -5.515 6.856 7 M_R18_00001 C8 C 0 2.628 -6.770 6.594 8 M_R18_00001 C9 C 0 1.201 -6.347 6.221 9 M_R18_00001 C10 C 0 0.981 -5.206 5.529 10 M_R18_00001 C11 C 0 0.120 -7.233 6.633 11 M_R18_00001 C12 C 0 0.294 -8.404 7.260 12 M_R18_00001 C13 C 0 1.669 -8.920 7.556 13 M_R18_00001 C14 C 0 2.588 -7.703 7.782 14 M_R18_00001 C15 C 0 3.893 -8.331 8.299 15 M_R18_00001 C16 C 0 3.409 -9.533 9.129 16 M_R18_00001 C17 C 0 1.884 -9.708 8.879 17 M_R18_00001 C18 C 0 2.113 -9.779 6.352 18 M_R18_00001 C27 C 0 1.046 -9.169 10.017 19 M_R18_00001 O83 O 0 0.491 -2.059 2.864 20 M_R18_00001 O97 O 0 1.618 -11.112 8.749 21 M_R18_00001 H12A H 0 -0.727 -3.970 5.904 22 M_R18_00001 H11A H 0 -1.098 -5.562 5.161 23 M_R18_00001 H22 H 0 -1.415 -3.577 3.647 24 M_R18_00001 H21 H 0 -0.304 -4.843 3.022 25 M_R18_00001 H4 H 0 2.703 -2.595 4.145 26 M_R18_00001 H62 H 0 4.029 -5.136 4.826 27 M_R18_00001 H61 H 0 3.962 -3.679 5.874 28 M_R18_00001 H72 H 0 4.501 -5.810 7.093 29 M_R18_00001 H71 H 0 3.041 -4.961 7.705 30 M_R18_00001 H8 H 0 3.065 -7.307 5.739 31 M_R18_00001 H11 H 0 -0.893 -6.923 6.418 32 M_R18_00001 H12 H 0 -0.568 -8.983 7.557 33 M_R18_00001 H14 H 0 2.157 -7.136 8.621 34 M_R18_00001 H152 H 0 4.451 -7.620 8.926 35 M_R18_00001 H151 H 0 4.529 -8.661 7.464 36 M_R18_00001 H162 H 0 3.594 -9.347 10.197 37 M_R18_00001 H161 H 0 3.945 -10.442 8.817 38 M_R18_00001 H183 H 0 3.122 -10.175 6.537 39 M_R18_00001 H182 H 0 1.410 -10.614 6.219 40 M_R18_00001 H181 H 0 2.123 -9.159 5.444 41 M_R18_00001 H273 H 0 -0.019 -9.237 9.752 42 M_R18_00001 H272 H 0 1.312 -8.118 10.202 43 M_R18_00001 H271 H 0 1.236 -9.761 10.925 44 M_R18_00001 H97 H 0 1.765 -11.541 9.584 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_R18_00001 C1 C2 SING 1 M_R18_00001 C1 C10 SING 2 M_R18_00001 C1 H12A SING 3 M_R18_00001 C1 H11A SING 4 M_R18_00001 C2 C3 SING 5 M_R18_00001 C2 H22 SING 6 M_R18_00001 C2 H21 SING 7 M_R18_00001 C3 C4 SING 8 M_R18_00001 C3 O83 DOUB 9 M_R18_00001 C4 C5 DOUB 10 M_R18_00001 C4 H4 SING 11 M_R18_00001 C5 C6 SING 12 M_R18_00001 C5 C10 SING 13 M_R18_00001 C6 C7 SING 14 M_R18_00001 C6 H62 SING 15 M_R18_00001 C6 H61 SING 16 M_R18_00001 C7 C8 SING 17 M_R18_00001 C7 H72 SING 18 M_R18_00001 C7 H71 SING 19 M_R18_00001 C8 C9 SING 20 M_R18_00001 C8 C14 SING 21 M_R18_00001 C8 H8 SING 22 M_R18_00001 C9 C10 DOUB 23 M_R18_00001 C9 C11 SING 24 M_R18_00001 C11 C12 DOUB 25 M_R18_00001 C11 H11 SING 26 M_R18_00001 C12 C13 SING 27 M_R18_00001 C12 H12 SING 28 M_R18_00001 C13 C14 SING 29 M_R18_00001 C13 C17 SING 30 M_R18_00001 C13 C18 SING 31 M_R18_00001 C14 C15 SING 32 M_R18_00001 C14 H14 SING 33 M_R18_00001 C15 C16 SING 34 M_R18_00001 C15 H152 SING 35 M_R18_00001 C15 H151 SING 36 M_R18_00001 C16 C17 SING 37 M_R18_00001 C16 H162 SING 38 M_R18_00001 C16 H161 SING 39 M_R18_00001 C17 C27 SING 40 M_R18_00001 C17 O97 SING 41 M_R18_00001 C18 H183 SING 42 M_R18_00001 C18 H182 SING 43 M_R18_00001 C18 H181 SING 44 M_R18_00001 C27 H273 SING 45 M_R18_00001 C27 H272 SING 46 M_R18_00001 C27 H271 SING 47 M_R18_00001 O97 H97 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_R18_00001 SMILES 'CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O' M_R18_00001 SMILES_CANONICAL 'C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O' M_R18_00001 InChI ;InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1 ; M_R18_00001 InChIKey CCCIJQPRIXGQOE-XWSJACJDSA-N # _pdbx_chem_comp_model_audit.model_id M_R18_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_R3W_00001 # _pdbx_chem_comp_model.id M_R3W_00001 _pdbx_chem_comp_model.comp_id R3W # _pdbx_chem_comp_model_reference.model_id M_R3W_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TETXUL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_R3W_00001 experiment_temperature 295.0 M_R3W_00001 publication_doi 10.1021/cm9501731 M_R3W_00001 r_factor 2.8 M_R3W_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_R3W_00001 C1 C 0 -0.415 8.578 7.396 1 M_R3W_00001 O1 O 0 0.224 7.559 6.956 2 M_R3W_00001 CL1 CL 0 -2.294 9.486 9.145 3 M_R3W_00001 C2 C 0 -1.292 8.182 8.545 4 M_R3W_00001 O2 O 0 -0.345 9.696 6.954 5 M_R3W_00001 HO1 H 0 0.815 7.701 6.337 6 M_R3W_00001 H2 H 0 -0.757 7.854 9.273 7 M_R3W_00001 H2A H 0 -1.881 7.440 8.331 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_R3W_00001 O2 C1 DOUB 1 M_R3W_00001 C1 C2 SING 2 M_R3W_00001 C1 O1 SING 3 M_R3W_00001 O1 HO1 SING 4 M_R3W_00001 C2 CL1 SING 5 M_R3W_00001 C2 H2 SING 6 M_R3W_00001 C2 H2A SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_R3W_00001 SMILES 'C(C(=O)O)Cl' M_R3W_00001 SMILES_CANONICAL 'C(C(=O)O)Cl' M_R3W_00001 InChI 'InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)' M_R3W_00001 InChIKey FOCAUTSVDIKZOP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_R3W_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RAA_00001 # _pdbx_chem_comp_model.id M_RAA_00001 _pdbx_chem_comp_model.comp_id RAA # _pdbx_chem_comp_model_reference.model_id M_RAA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RHAMAH01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RAA_00001 experiment_temperature 295.0 M_RAA_00001 publication_doi 10.1107/S0567740871004680 M_RAA_00001 r_factor 3.9 M_RAA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RAA_00001 C1 C 0 0.647 -1.054 0.524 1 M_RAA_00001 C2 C 0 -0.111 -0.720 1.804 2 M_RAA_00001 O2 O 0 -1.084 0.274 1.490 3 M_RAA_00001 C3 C 0 0.845 -0.226 2.876 4 M_RAA_00001 O3 O 0 0.062 0.082 4.019 5 M_RAA_00001 C4 C 0 1.616 0.967 2.332 6 M_RAA_00001 O4 O 0 2.522 1.434 3.329 7 M_RAA_00001 C5 C 0 2.382 0.537 1.063 8 M_RAA_00001 O5 O 0 1.430 0.052 0.092 9 M_RAA_00001 C6 C 0 3.141 1.672 0.405 10 M_RAA_00001 O1 O 0 1.428 -2.195 0.744 11 M_RAA_00001 HC1 H 0 0.026 -1.109 -0.266 12 M_RAA_00001 HC2 H 0 -0.603 -1.465 2.125 13 M_RAA_00001 HO2 H 0 -1.710 0.301 2.125 14 M_RAA_00001 HC3 H 0 1.440 -0.895 3.055 15 M_RAA_00001 HO3 H 0 0.649 0.277 4.682 16 M_RAA_00001 HC4 H 0 0.892 1.687 2.192 17 M_RAA_00001 HO4 H 0 2.436 2.281 3.387 18 M_RAA_00001 HC5 H 0 2.874 -0.103 1.328 19 M_RAA_00001 HC61 H 0 3.842 1.980 1.129 20 M_RAA_00001 HC62 H 0 2.523 2.479 0.066 21 M_RAA_00001 HC63 H 0 3.663 1.069 -0.266 22 M_RAA_00001 HO1 H 0 1.410 -2.574 0.133 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RAA_00001 C1 C2 SING 1 M_RAA_00001 C1 O5 SING 2 M_RAA_00001 C1 O1 SING 3 M_RAA_00001 C1 HC1 SING 4 M_RAA_00001 C2 O2 SING 5 M_RAA_00001 C2 C3 SING 6 M_RAA_00001 C2 HC2 SING 7 M_RAA_00001 O2 HO2 SING 8 M_RAA_00001 C3 O3 SING 9 M_RAA_00001 C3 C4 SING 10 M_RAA_00001 C3 HC3 SING 11 M_RAA_00001 O3 HO3 SING 12 M_RAA_00001 C4 O4 SING 13 M_RAA_00001 C4 C5 SING 14 M_RAA_00001 C4 HC4 SING 15 M_RAA_00001 O4 HO4 SING 16 M_RAA_00001 C5 O5 SING 17 M_RAA_00001 C5 C6 SING 18 M_RAA_00001 C5 HC5 SING 19 M_RAA_00001 C6 HC61 SING 20 M_RAA_00001 C6 HC62 SING 21 M_RAA_00001 C6 HC63 SING 22 M_RAA_00001 O1 HO1 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RAA_00001 SMILES 'CC1C(C(C(C(O1)O)O)O)O' M_RAA_00001 SMILES_CANONICAL 'C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O' M_RAA_00001 InChI 'InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1' M_RAA_00001 InChIKey SHZGCJCMOBCMKK-HGVZOGFYSA-N # _pdbx_chem_comp_model_audit.model_id M_RAA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RAB_00001 # _pdbx_chem_comp_model.id M_RAB_00001 _pdbx_chem_comp_model.comp_id RAB # _pdbx_chem_comp_model_reference.model_id M_RAB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ARADEN10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RAB_00001 experiment_temperature 295.0 M_RAB_00001 publication_doi 10.1107/S0567740874005565 M_RAB_00001 r_factor 3.2 M_RAB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RAB_00001 "O5'" O 0 1.087 0.718 -2.770 1 M_RAB_00001 "C5'" C 0 2.373 0.113 -2.862 2 M_RAB_00001 "C4'" C 0 2.314 -1.175 -3.635 3 M_RAB_00001 "O4'" O 0 1.878 -0.879 -4.976 4 M_RAB_00001 "C1'" C 0 2.443 -1.819 -5.890 5 M_RAB_00001 N9 N 0 3.084 -1.057 -6.953 6 M_RAB_00001 C4 C 0 2.635 -0.942 -8.248 7 M_RAB_00001 N3 N 0 1.668 -1.658 -8.844 8 M_RAB_00001 C2 C 0 1.502 -1.263 -10.099 9 M_RAB_00001 N1 N 0 2.125 -0.280 -10.776 10 M_RAB_00001 C6 C 0 3.072 0.437 -10.129 11 M_RAB_00001 N6 N 0 3.670 1.483 -10.744 12 M_RAB_00001 C5 C 0 3.378 0.074 -8.814 13 M_RAB_00001 N7 N 0 4.285 0.579 -7.897 14 M_RAB_00001 C8 C 0 4.075 -0.123 -6.815 15 M_RAB_00001 "C2'" C 0 3.394 -2.714 -5.066 16 M_RAB_00001 "O2'" O 0 4.601 -3.043 -5.715 17 M_RAB_00001 "C3'" C 0 3.645 -1.889 -3.815 18 M_RAB_00001 "O3'" O 0 3.934 -2.628 -2.645 19 M_RAB_00001 "H5'" H 0 0.872 0.637 -2.013 20 M_RAB_00001 "H5'1" H 0 2.700 -0.042 -1.906 21 M_RAB_00001 "H5'2" H 0 2.967 0.741 -3.427 22 M_RAB_00001 "H4'" H 0 1.658 -1.837 -3.213 23 M_RAB_00001 "H1'" H 0 1.698 -2.306 -6.361 24 M_RAB_00001 H2 H 0 0.826 -1.743 -10.645 25 M_RAB_00001 HN61 H 0 3.532 1.628 -11.673 26 M_RAB_00001 HN62 H 0 4.247 2.045 -10.281 27 M_RAB_00001 H8 H 0 4.569 -0.000 -5.955 28 M_RAB_00001 "H2'" H 0 2.856 -3.579 -4.776 29 M_RAB_00001 H1 H 0 4.433 -3.475 -6.490 30 M_RAB_00001 "H3'" H 0 4.343 -1.231 -4.005 31 M_RAB_00001 H3 H 0 4.418 -3.245 -2.784 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RAB_00001 "O5'" "C5'" SING 1 M_RAB_00001 "O5'" "H5'" SING 2 M_RAB_00001 "C5'" "C4'" SING 3 M_RAB_00001 "C5'" "H5'1" SING 4 M_RAB_00001 "C5'" "H5'2" SING 5 M_RAB_00001 "C4'" "O4'" SING 6 M_RAB_00001 "C4'" "C3'" SING 7 M_RAB_00001 "C4'" "H4'" SING 8 M_RAB_00001 "O4'" "C1'" SING 9 M_RAB_00001 "C1'" N9 SING 10 M_RAB_00001 "C1'" "C2'" SING 11 M_RAB_00001 "C1'" "H1'" SING 12 M_RAB_00001 N9 C4 SING 13 M_RAB_00001 N9 C8 SING 14 M_RAB_00001 C4 N3 DOUB 15 M_RAB_00001 C4 C5 SING 16 M_RAB_00001 N3 C2 SING 17 M_RAB_00001 C2 N1 DOUB 18 M_RAB_00001 C2 H2 SING 19 M_RAB_00001 N1 C6 SING 20 M_RAB_00001 C6 N6 SING 21 M_RAB_00001 C6 C5 DOUB 22 M_RAB_00001 N6 HN61 SING 23 M_RAB_00001 N6 HN62 SING 24 M_RAB_00001 C5 N7 SING 25 M_RAB_00001 N7 C8 DOUB 26 M_RAB_00001 C8 H8 SING 27 M_RAB_00001 "C2'" "O2'" SING 28 M_RAB_00001 "C2'" "C3'" SING 29 M_RAB_00001 "C2'" "H2'" SING 30 M_RAB_00001 "O2'" H1 SING 31 M_RAB_00001 "C3'" "O3'" SING 32 M_RAB_00001 "C3'" "H3'" SING 33 M_RAB_00001 "O3'" H3 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RAB_00001 SMILES 'c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N' M_RAB_00001 SMILES_CANONICAL 'c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N' M_RAB_00001 InChI ;InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1 ; M_RAB_00001 InChIKey OIRDTQYFTABQOQ-UHTZMRCNSA-N # _pdbx_chem_comp_model_audit.model_id M_RAB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RAF_00001 # _pdbx_chem_comp_model.id M_RAF_00001 _pdbx_chem_comp_model.comp_id RAF # _pdbx_chem_comp_model_reference.model_id M_RAF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RAFINO01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RAF_00001 experiment_temperature 119.0 M_RAF_00001 publication_doi '10.1016/0008-6215(90)80058-B' M_RAF_00001 r_factor 3.6 M_RAF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RAF_00001 "O6'" O 0 0.395 -0.180 3.315 1 M_RAF_00001 "C6'" C 0 -0.081 1.128 3.664 2 M_RAF_00001 "C5'" C 0 0.393 1.566 5.025 3 M_RAF_00001 "C4'" C 0 -0.160 2.914 5.506 4 M_RAF_00001 "O4'" O 0 -1.452 2.856 6.082 5 M_RAF_00001 "C3'" C 0 0.969 3.366 6.425 6 M_RAF_00001 "O3'" O 0 1.004 4.759 6.698 7 M_RAF_00001 "O2'" O 0 1.845 1.772 4.952 8 M_RAF_00001 "C2'" C 0 2.215 2.933 5.661 9 M_RAF_00001 "C1'" C 0 3.421 2.598 6.532 10 M_RAF_00001 "O1'" O 0 3.088 1.557 7.455 11 M_RAF_00001 O1 O 0 2.664 3.990 4.780 12 M_RAF_00001 C1 C 0 2.468 3.905 3.393 13 M_RAF_00001 C2 C 0 3.489 4.839 2.746 14 M_RAF_00001 O2 O 0 4.821 4.445 3.077 15 M_RAF_00001 C3 C 0 3.204 6.303 3.112 16 M_RAF_00001 O3 O 0 4.051 7.193 2.379 17 M_RAF_00001 C4 C 0 1.756 6.653 2.770 18 M_RAF_00001 O4 O 0 1.398 7.931 3.293 19 M_RAF_00001 C5 C 0 0.784 5.643 3.393 20 M_RAF_00001 O5 O 0 1.153 4.308 2.998 21 M_RAF_00001 C6 C 0 -0.643 5.872 2.974 22 M_RAF_00001 O6 O 0 -0.723 5.798 1.549 23 M_RAF_00001 C1X C 0 -1.981 6.206 1.071 24 M_RAF_00001 O5X O 0 -2.158 7.623 1.197 25 M_RAF_00001 C5X C 0 -1.183 8.381 0.462 26 M_RAF_00001 C6X C 0 -1.465 9.835 0.833 27 M_RAF_00001 O6X O 0 -0.464 10.721 0.328 28 M_RAF_00001 C4X C 0 -1.321 8.095 -1.028 29 M_RAF_00001 O4X O 0 -2.571 8.537 -1.535 30 M_RAF_00001 C3X C 0 -1.115 6.593 -1.266 31 M_RAF_00001 O3X O 0 -1.322 6.311 -2.641 32 M_RAF_00001 C2X C 0 -2.090 5.794 -0.405 33 M_RAF_00001 O2X O 0 -1.922 4.386 -0.564 34 M_RAF_00001 "HO6'" H 0 1.122 -0.135 3.141 35 M_RAF_00001 "H6'" H 0 0.116 1.816 2.998 36 M_RAF_00001 "H6'A" H 0 -1.086 1.080 3.664 37 M_RAF_00001 "H5'" H 0 0.178 0.884 5.782 38 M_RAF_00001 "H4'" H 0 -0.205 3.534 4.735 39 M_RAF_00001 "HO4'" H 0 -1.398 2.467 6.829 40 M_RAF_00001 "H3'" H 0 0.953 2.810 7.377 41 M_RAF_00001 "HO3'" H 0 0.588 4.970 7.400 42 M_RAF_00001 "H1'" H 0 3.713 3.363 7.091 43 M_RAF_00001 "H1'A" H 0 4.247 2.369 5.925 44 M_RAF_00001 "HO1'" H 0 2.858 0.896 7.019 45 M_RAF_00001 H1 H 0 2.547 2.945 3.093 46 M_RAF_00001 H2 H 0 3.366 4.762 1.808 47 M_RAF_00001 HO2 H 0 4.995 4.615 3.926 48 M_RAF_00001 H3 H 0 3.366 6.406 4.093 49 M_RAF_00001 HO3 H 0 4.586 7.437 2.998 50 M_RAF_00001 H4 H 0 1.647 6.652 1.761 51 M_RAF_00001 HO4 H 0 1.630 8.505 2.689 52 M_RAF_00001 H5 H 0 0.846 5.682 4.450 53 M_RAF_00001 H6 H 0 -1.255 5.204 3.379 54 M_RAF_00001 H6A H 0 -0.979 6.725 3.307 55 M_RAF_00001 H1X H 0 -2.707 5.805 1.642 56 M_RAF_00001 H5X H 0 -0.187 8.149 0.761 57 M_RAF_00001 H6X H 0 -2.404 10.125 0.428 58 M_RAF_00001 H6XA H 0 -1.451 9.916 1.880 59 M_RAF_00001 HO6X H 0 -0.508 10.763 -0.547 60 M_RAF_00001 H4X H 0 -0.650 8.542 -1.594 61 M_RAF_00001 HO4X H 0 -3.117 8.210 -1.118 62 M_RAF_00001 H3X H 0 -0.231 6.296 -0.976 63 M_RAF_00001 HO3X H 0 -0.890 5.645 -2.903 64 M_RAF_00001 H2X H 0 -3.027 6.026 -0.642 65 M_RAF_00001 HO2X H 0 -1.327 4.173 -0.119 66 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RAF_00001 "O6'" "C6'" SING 1 M_RAF_00001 "C6'" "C5'" SING 2 M_RAF_00001 "C5'" "C4'" SING 3 M_RAF_00001 "C5'" "O2'" SING 4 M_RAF_00001 "C4'" "O4'" SING 5 M_RAF_00001 "C4'" "C3'" SING 6 M_RAF_00001 "C3'" "O3'" SING 7 M_RAF_00001 "C3'" "C2'" SING 8 M_RAF_00001 "O2'" "C2'" SING 9 M_RAF_00001 "C2'" "C1'" SING 10 M_RAF_00001 "C2'" O1 SING 11 M_RAF_00001 "C1'" "O1'" SING 12 M_RAF_00001 O1 C1 SING 13 M_RAF_00001 C1 C2 SING 14 M_RAF_00001 C1 O5 SING 15 M_RAF_00001 C2 O2 SING 16 M_RAF_00001 C2 C3 SING 17 M_RAF_00001 C3 O3 SING 18 M_RAF_00001 C3 C4 SING 19 M_RAF_00001 C4 O4 SING 20 M_RAF_00001 C4 C5 SING 21 M_RAF_00001 C5 O5 SING 22 M_RAF_00001 C5 C6 SING 23 M_RAF_00001 C6 O6 SING 24 M_RAF_00001 O6 C1X SING 25 M_RAF_00001 C1X O5X SING 26 M_RAF_00001 C1X C2X SING 27 M_RAF_00001 O5X C5X SING 28 M_RAF_00001 C5X C6X SING 29 M_RAF_00001 C5X C4X SING 30 M_RAF_00001 C6X O6X SING 31 M_RAF_00001 C4X O4X SING 32 M_RAF_00001 C4X C3X SING 33 M_RAF_00001 C3X O3X SING 34 M_RAF_00001 C3X C2X SING 35 M_RAF_00001 C2X O2X SING 36 M_RAF_00001 "O6'" "HO6'" SING 37 M_RAF_00001 "C6'" "H6'" SING 38 M_RAF_00001 "C6'" "H6'A" SING 39 M_RAF_00001 "C5'" "H5'" SING 40 M_RAF_00001 "C4'" "H4'" SING 41 M_RAF_00001 "O4'" "HO4'" SING 42 M_RAF_00001 "C3'" "H3'" SING 43 M_RAF_00001 "O3'" "HO3'" SING 44 M_RAF_00001 "C1'" "H1'" SING 45 M_RAF_00001 "C1'" "H1'A" SING 46 M_RAF_00001 "O1'" "HO1'" SING 47 M_RAF_00001 C1 H1 SING 48 M_RAF_00001 C2 H2 SING 49 M_RAF_00001 O2 HO2 SING 50 M_RAF_00001 C3 H3 SING 51 M_RAF_00001 O3 HO3 SING 52 M_RAF_00001 C4 H4 SING 53 M_RAF_00001 O4 HO4 SING 54 M_RAF_00001 C5 H5 SING 55 M_RAF_00001 C6 H6 SING 56 M_RAF_00001 C6 H6A SING 57 M_RAF_00001 C1X H1X SING 58 M_RAF_00001 C5X H5X SING 59 M_RAF_00001 C6X H6X SING 60 M_RAF_00001 C6X H6XA SING 61 M_RAF_00001 O6X HO6X SING 62 M_RAF_00001 C4X H4X SING 63 M_RAF_00001 O4X HO4X SING 64 M_RAF_00001 C3X H3X SING 65 M_RAF_00001 O3X HO3X SING 66 M_RAF_00001 C2X H2X SING 67 M_RAF_00001 O2X HO2X SING 68 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RAF_00001 SMILES 'C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O' M_RAF_00001 SMILES_CANONICAL ;C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O ; M_RAF_00001 InChI ;InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 ; M_RAF_00001 InChIKey MUPFEKGTMRGPLJ-ZQSKZDJDSA-N # _pdbx_chem_comp_model_audit.model_id M_RAF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RAM_00001 # _pdbx_chem_comp_model.id M_RAM_00001 _pdbx_chem_comp_model.comp_id RAM # _pdbx_chem_comp_model_reference.model_id M_RAM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RHAMAH01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RAM_00001 experiment_temperature 295.0 M_RAM_00001 publication_doi 10.1107/S0567740871004680 M_RAM_00001 r_factor 3.9 M_RAM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RAM_00001 C1 C 0 0.647 -1.054 0.524 1 M_RAM_00001 C2 C 0 -0.111 -0.720 1.804 2 M_RAM_00001 C3 C 0 0.845 -0.226 2.876 3 M_RAM_00001 C4 C 0 1.616 0.967 2.332 4 M_RAM_00001 C5 C 0 2.382 0.537 1.063 5 M_RAM_00001 C6 C 0 3.141 1.672 0.405 6 M_RAM_00001 O1 O 0 1.428 -2.195 0.744 7 M_RAM_00001 O2 O 0 -1.084 0.274 1.490 8 M_RAM_00001 O3 O 0 0.062 0.082 4.019 9 M_RAM_00001 O4 O 0 2.522 1.434 3.329 10 M_RAM_00001 O5 O 0 1.430 0.052 0.092 11 M_RAM_00001 H1 H 0 0.026 -1.109 -0.266 12 M_RAM_00001 H2 H 0 -0.603 -1.465 2.125 13 M_RAM_00001 H3 H 0 1.440 -0.895 3.055 14 M_RAM_00001 H4 H 0 0.892 1.687 2.192 15 M_RAM_00001 H5 H 0 2.874 -0.103 1.328 16 M_RAM_00001 H61 H 0 3.842 1.980 1.129 17 M_RAM_00001 H62 H 0 2.523 2.479 0.066 18 M_RAM_00001 H63 H 0 3.663 1.069 -0.266 19 M_RAM_00001 HO1 H 0 1.410 -2.574 0.133 20 M_RAM_00001 HO2 H 0 -1.710 0.301 2.125 21 M_RAM_00001 HO3 H 0 0.649 0.277 4.682 22 M_RAM_00001 HO4 H 0 2.436 2.281 3.387 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RAM_00001 C1 C2 SING 1 M_RAM_00001 C1 O1 SING 2 M_RAM_00001 C1 O5 SING 3 M_RAM_00001 C1 H1 SING 4 M_RAM_00001 C2 C3 SING 5 M_RAM_00001 C2 O2 SING 6 M_RAM_00001 C2 H2 SING 7 M_RAM_00001 C3 C4 SING 8 M_RAM_00001 C3 O3 SING 9 M_RAM_00001 C3 H3 SING 10 M_RAM_00001 C4 C5 SING 11 M_RAM_00001 C4 O4 SING 12 M_RAM_00001 C4 H4 SING 13 M_RAM_00001 C5 C6 SING 14 M_RAM_00001 C5 O5 SING 15 M_RAM_00001 C5 H5 SING 16 M_RAM_00001 C6 H61 SING 17 M_RAM_00001 C6 H62 SING 18 M_RAM_00001 C6 H63 SING 19 M_RAM_00001 O1 HO1 SING 20 M_RAM_00001 O2 HO2 SING 21 M_RAM_00001 O3 HO3 SING 22 M_RAM_00001 O4 HO4 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RAM_00001 SMILES 'CC1C(C(C(C(O1)O)O)O)O' M_RAM_00001 SMILES_CANONICAL 'C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O' M_RAM_00001 InChI 'InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1' M_RAM_00001 InChIKey SHZGCJCMOBCMKK-HGVZOGFYSA-N # _pdbx_chem_comp_model_audit.model_id M_RAM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RAO_00001 # _pdbx_chem_comp_model.id M_RAO_00001 _pdbx_chem_comp_model.comp_id RAO # _pdbx_chem_comp_model_reference.model_id M_RAO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZRCI01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RAO_00001 experiment_temperature 295.0 M_RAO_00001 publication_doi '10.1016/0008-6215(94)84092-X' M_RAO_00001 r_factor 3.1 M_RAO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RAO_00001 C1 C 0 2.313 4.308 7.079 1 M_RAO_00001 O1 O 0 2.941 5.444 7.604 2 M_RAO_00001 C7 C 0 2.277 6.672 7.304 3 M_RAO_00001 O2 O 0 2.819 2.092 6.400 4 M_RAO_00001 C2 C 0 3.338 3.183 7.153 5 M_RAO_00001 C3 C 0 3.594 2.790 8.608 6 M_RAO_00001 O3 O 0 4.395 1.622 8.696 7 M_RAO_00001 C4 C 0 2.283 2.501 9.314 8 M_RAO_00001 O4 O 0 2.459 2.260 10.702 9 M_RAO_00001 C5 C 0 1.356 3.705 9.187 10 M_RAO_00001 O5 O 0 1.124 3.971 7.782 11 M_RAO_00001 C6 C 0 0.007 3.500 9.837 12 M_RAO_00001 HC1 H 0 2.054 4.429 6.207 13 M_RAO_00001 HC71 H 0 2.802 7.365 7.675 14 M_RAO_00001 HC72 H 0 2.167 6.793 6.300 15 M_RAO_00001 HC73 H 0 1.337 6.594 7.635 16 M_RAO_00001 HO2 H 0 3.353 1.592 6.314 17 M_RAO_00001 HC2 H 0 4.176 3.542 6.808 18 M_RAO_00001 HC3 H 0 4.025 3.500 9.051 19 M_RAO_00001 HO3 H 0 5.014 1.684 8.329 20 M_RAO_00001 HC4 H 0 1.880 1.783 8.902 21 M_RAO_00001 HO4 H 0 3.051 1.908 10.719 22 M_RAO_00001 HC5 H 0 1.911 4.470 9.552 23 M_RAO_00001 HC61 H 0 -0.325 2.729 9.517 24 M_RAO_00001 HC62 H 0 -0.559 4.213 9.611 25 M_RAO_00001 HC63 H 0 0.159 3.517 10.879 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RAO_00001 C1 O1 SING 1 M_RAO_00001 C1 C2 SING 2 M_RAO_00001 C1 O5 SING 3 M_RAO_00001 C1 HC1 SING 4 M_RAO_00001 O1 C7 SING 5 M_RAO_00001 C7 HC71 SING 6 M_RAO_00001 C7 HC72 SING 7 M_RAO_00001 C7 HC73 SING 8 M_RAO_00001 O2 C2 SING 9 M_RAO_00001 O2 HO2 SING 10 M_RAO_00001 C2 C3 SING 11 M_RAO_00001 C2 HC2 SING 12 M_RAO_00001 C3 O3 SING 13 M_RAO_00001 C3 C4 SING 14 M_RAO_00001 C3 HC3 SING 15 M_RAO_00001 O3 HO3 SING 16 M_RAO_00001 C4 O4 SING 17 M_RAO_00001 C4 C5 SING 18 M_RAO_00001 C4 HC4 SING 19 M_RAO_00001 O4 HO4 SING 20 M_RAO_00001 C5 O5 SING 21 M_RAO_00001 C5 C6 SING 22 M_RAO_00001 C5 HC5 SING 23 M_RAO_00001 C6 HC61 SING 24 M_RAO_00001 C6 HC62 SING 25 M_RAO_00001 C6 HC63 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RAO_00001 SMILES 'CC1C(C(C(C(O1)OC)O)O)O' M_RAO_00001 SMILES_CANONICAL 'C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC)O)O)O' M_RAO_00001 InChI ;InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m0/s1 ; M_RAO_00001 InChIKey OHWCAVRRXKJCRB-PAMBMQIZSA-N # _pdbx_chem_comp_model_audit.model_id M_RAO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RAP_00001 # _pdbx_chem_comp_model.id M_RAP_00001 _pdbx_chem_comp_model.comp_id RAP # _pdbx_chem_comp_model_reference.model_id M_RAP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RAPMCN11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RAP_00001 experiment_temperature 100.0 M_RAP_00001 publication_doi None M_RAP_00001 r_factor 4.3 M_RAP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RAP_00001 C1 C 0 2.454 1.968 2.364 1 M_RAP_00001 O1 O 0 3.206 2.878 2.978 2 M_RAP_00001 O2 O 0 1.530 1.385 2.871 3 M_RAP_00001 C2 C 0 2.872 1.665 0.924 4 M_RAP_00001 C3 C 0 3.285 0.186 0.818 5 M_RAP_00001 C4 C 0 4.705 -0.044 1.313 6 M_RAP_00001 C5 C 0 5.640 0.826 0.490 7 M_RAP_00001 C6 C 0 5.310 2.292 0.666 8 M_RAP_00001 N7 N 0 3.892 2.565 0.382 9 M_RAP_00001 C8 C 0 3.472 3.697 -0.179 10 M_RAP_00001 O3 O 0 2.305 4.048 -0.230 11 M_RAP_00001 C9 C 0 4.454 4.590 -0.949 12 M_RAP_00001 O4 O 0 4.769 4.281 -2.069 13 M_RAP_00001 C10 C 0 4.951 5.914 -0.320 14 M_RAP_00001 O5 O 0 5.758 5.401 0.747 15 M_RAP_00001 O6 O 0 5.695 6.628 -1.250 16 M_RAP_00001 C11 C 0 3.836 6.816 0.229 17 M_RAP_00001 C12 C 0 4.448 7.917 1.095 18 M_RAP_00001 C13 C 0 5.349 7.319 2.180 19 M_RAP_00001 C14 C 0 6.398 6.423 1.542 20 M_RAP_00001 C15 C 0 7.263 5.664 2.537 21 M_RAP_00001 C16 C 0 8.219 6.557 3.331 22 M_RAP_00001 O7 O 0 9.142 7.094 2.374 23 M_RAP_00001 C17 C 0 8.919 5.776 4.419 24 M_RAP_00001 C18 C 0 8.724 6.126 5.703 25 M_RAP_00001 C19 C 0 9.184 5.410 6.875 26 M_RAP_00001 C20 C 0 8.976 5.836 8.137 27 M_RAP_00001 C21 C 0 9.260 5.050 9.323 28 M_RAP_00001 C22 C 0 8.976 5.429 10.573 29 M_RAP_00001 C23 C 0 9.078 4.539 11.777 30 M_RAP_00001 C24 C 0 7.664 4.262 12.317 31 M_RAP_00001 C25 C 0 6.766 3.527 11.301 32 M_RAP_00001 C26 C 0 5.342 3.606 11.802 33 M_RAP_00001 O8 O 0 4.942 2.935 12.726 34 M_RAP_00001 C27 C 0 4.408 4.602 11.112 35 M_RAP_00001 O9 O 0 3.218 4.808 11.838 36 M_RAP_00001 C28 C 0 3.934 4.041 9.750 37 M_RAP_00001 O10 O 0 3.543 2.683 9.898 38 M_RAP_00001 C29 C 0 4.902 4.180 8.589 39 M_RAP_00001 C30 C 0 5.282 3.128 7.873 40 M_RAP_00001 C31 C 0 6.115 3.134 6.609 41 M_RAP_00001 C32 C 0 5.172 2.647 5.501 42 M_RAP_00001 O11 O 0 5.176 1.503 5.104 43 M_RAP_00001 C33 C 0 4.179 3.680 5.002 44 M_RAP_00001 C34 C 0 2.906 3.096 4.403 45 M_RAP_00001 C35 C 0 1.665 3.972 4.562 46 M_RAP_00001 C36 C 0 1.223 4.055 6.036 47 M_RAP_00001 C37 C 0 0.885 2.735 6.753 48 M_RAP_00001 C38 C 0 0.386 3.072 8.174 49 M_RAP_00001 C39 C 0 -0.068 1.833 8.938 50 M_RAP_00001 O12 O 0 -0.669 2.155 10.202 51 M_RAP_00001 C40 C 0 -1.140 1.090 8.165 52 M_RAP_00001 O13 O 0 -1.582 -0.055 8.887 53 M_RAP_00001 C41 C 0 -0.601 0.670 6.812 54 M_RAP_00001 C42 C 0 -0.157 1.898 6.001 55 M_RAP_00001 C43 C 0 2.976 7.396 -0.894 56 M_RAP_00001 C44 C 0 9.771 4.626 3.961 57 M_RAP_00001 C45 C 0 9.934 5.171 12.881 58 M_RAP_00001 C46 C 0 7.172 2.073 11.092 59 M_RAP_00001 C47 C 0 5.263 5.609 8.275 60 M_RAP_00001 C48 C 0 7.356 2.248 6.743 61 M_RAP_00001 C49 C 0 1.869 5.383 3.987 62 M_RAP_00001 C50 C 0 9.989 8.091 2.917 63 M_RAP_00001 C51 C 0 3.409 5.541 13.050 64 M_RAP_00001 C52 C 0 0.262 2.507 11.213 65 M_RAP_00001 H2 H 0 2.057 1.778 0.355 66 M_RAP_00001 H31A H 0 3.219 -0.105 -0.125 67 M_RAP_00001 H32 H 0 2.660 -0.365 1.351 68 M_RAP_00001 H41 H 0 4.949 -0.998 1.212 69 M_RAP_00001 H42 H 0 4.773 0.195 2.270 70 M_RAP_00001 H51 H 0 5.561 0.583 -0.467 71 M_RAP_00001 H52 H 0 6.575 0.663 0.770 72 M_RAP_00001 H61 H 0 5.875 2.830 0.056 73 M_RAP_00001 H62 H 0 5.516 2.565 1.595 74 M_RAP_00001 HO6 H 0 6.199 6.102 -1.668 75 M_RAP_00001 H11 H 0 3.246 6.257 0.811 76 M_RAP_00001 H121 H 0 3.725 8.442 1.518 77 M_RAP_00001 H122 H 0 4.978 8.529 0.526 78 M_RAP_00001 H131 H 0 4.802 6.794 2.817 79 M_RAP_00001 H132 H 0 5.793 8.048 2.685 80 M_RAP_00001 H14 H 0 6.987 6.977 0.951 81 M_RAP_00001 H151 H 0 6.672 5.185 3.172 82 M_RAP_00001 H152 H 0 7.792 4.985 2.048 83 M_RAP_00001 H16 H 0 7.702 7.306 3.744 84 M_RAP_00001 H18 H 0 8.233 6.924 5.857 85 M_RAP_00001 H19 H 0 9.658 4.597 6.749 86 M_RAP_00001 H20 H 0 8.619 6.708 8.257 87 M_RAP_00001 H21 H 0 9.679 4.206 9.204 88 M_RAP_00001 H22 H 0 8.689 6.324 10.708 89 M_RAP_00001 H23 H 0 9.494 3.672 11.502 90 M_RAP_00001 H241 H 0 7.735 3.716 13.139 91 M_RAP_00001 H242 H 0 7.238 5.122 12.561 92 M_RAP_00001 H25 H 0 6.822 4.003 10.423 93 M_RAP_00001 H27 H 0 4.879 5.473 10.977 94 M_RAP_00001 H28 H 0 3.111 4.550 9.500 95 M_RAP_00001 HO1 H 0 3.796 2.398 10.646 96 M_RAP_00001 H30 H 0 5.000 2.277 8.191 97 M_RAP_00001 H31 H 0 6.401 4.072 6.408 98 M_RAP_00001 H331 H 0 3.931 4.270 5.756 99 M_RAP_00001 H332 H 0 4.622 4.241 4.318 100 M_RAP_00001 H34 H 0 2.728 2.210 4.830 101 M_RAP_00001 H35 H 0 0.924 3.541 4.047 102 M_RAP_00001 H361 H 0 1.945 4.502 6.547 103 M_RAP_00001 H362 H 0 0.426 4.641 6.084 104 M_RAP_00001 H37 H 0 1.723 2.196 6.832 105 M_RAP_00001 H381 H 0 -0.369 3.709 8.111 106 M_RAP_00001 H382 H 0 1.114 3.514 8.678 107 M_RAP_00001 H39 H 0 0.714 1.228 9.086 108 M_RAP_00001 H40 H 0 -1.917 1.703 8.024 109 M_RAP_00001 HO3 H 0 -2.157 -0.466 8.434 110 M_RAP_00001 H411 H 0 -1.304 0.181 6.314 111 M_RAP_00001 H412 H 0 0.169 0.061 6.937 112 M_RAP_00001 H421 H 0 0.226 1.598 5.137 113 M_RAP_00001 H422 H 0 -0.948 2.461 5.805 114 M_RAP_00001 H431 H 0 2.708 6.678 -1.504 115 M_RAP_00001 H432 H 0 3.491 8.068 -1.386 116 M_RAP_00001 H433 H 0 2.177 7.814 -0.512 117 M_RAP_00001 H441 H 0 10.395 4.376 4.673 118 M_RAP_00001 H442 H 0 10.276 4.891 3.162 119 M_RAP_00001 H443 H 0 9.199 3.860 3.744 120 M_RAP_00001 H451 H 0 9.556 6.040 13.129 121 M_RAP_00001 H452 H 0 9.944 4.582 13.665 122 M_RAP_00001 H453 H 0 10.850 5.296 12.554 123 M_RAP_00001 H461 H 0 6.536 1.641 10.486 124 M_RAP_00001 H462 H 0 7.172 1.606 11.952 125 M_RAP_00001 H463 H 0 8.071 2.038 10.701 126 M_RAP_00001 H471 H 0 5.563 5.673 7.344 127 M_RAP_00001 H472 H 0 5.983 5.902 8.870 128 M_RAP_00001 H473 H 0 4.478 6.180 8.403 129 M_RAP_00001 H481 H 0 7.930 2.596 7.456 130 M_RAP_00001 H482 H 0 7.851 2.249 5.896 131 M_RAP_00001 H483 H 0 7.081 1.333 6.961 132 M_RAP_00001 H491 H 0 1.021 5.874 4.019 133 M_RAP_00001 H492 H 0 2.541 5.858 4.520 134 M_RAP_00001 H493 H 0 2.175 5.317 3.058 135 M_RAP_00001 H501 H 0 9.447 8.766 3.375 136 M_RAP_00001 H502 H 0 10.609 7.681 3.556 137 M_RAP_00001 H503 H 0 10.498 8.516 2.194 138 M_RAP_00001 H511 H 0 2.537 5.750 13.446 139 M_RAP_00001 H512 H 0 3.888 6.373 12.857 140 M_RAP_00001 H513 H 0 3.934 5.002 13.679 141 M_RAP_00001 H521 H 0 -0.210 2.627 12.063 142 M_RAP_00001 H522 H 0 0.711 3.343 10.966 143 M_RAP_00001 H523 H 0 0.927 1.793 11.307 144 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RAP_00001 C1 O1 SING 1 M_RAP_00001 C1 O2 DOUB 2 M_RAP_00001 C1 C2 SING 3 M_RAP_00001 O1 C34 SING 4 M_RAP_00001 C2 C3 SING 5 M_RAP_00001 C2 N7 SING 6 M_RAP_00001 C2 H2 SING 7 M_RAP_00001 C3 C4 SING 8 M_RAP_00001 C3 H31A SING 9 M_RAP_00001 C3 H32 SING 10 M_RAP_00001 C4 C5 SING 11 M_RAP_00001 C4 H41 SING 12 M_RAP_00001 C4 H42 SING 13 M_RAP_00001 C5 C6 SING 14 M_RAP_00001 C5 H51 SING 15 M_RAP_00001 C5 H52 SING 16 M_RAP_00001 C6 N7 SING 17 M_RAP_00001 C6 H61 SING 18 M_RAP_00001 C6 H62 SING 19 M_RAP_00001 N7 C8 SING 20 M_RAP_00001 C8 O3 DOUB 21 M_RAP_00001 C8 C9 SING 22 M_RAP_00001 C9 O4 DOUB 23 M_RAP_00001 C9 C10 SING 24 M_RAP_00001 C10 O5 SING 25 M_RAP_00001 C10 O6 SING 26 M_RAP_00001 C10 C11 SING 27 M_RAP_00001 O5 C14 SING 28 M_RAP_00001 O6 HO6 SING 29 M_RAP_00001 C11 C12 SING 30 M_RAP_00001 C11 C43 SING 31 M_RAP_00001 C11 H11 SING 32 M_RAP_00001 C12 C13 SING 33 M_RAP_00001 C12 H121 SING 34 M_RAP_00001 C12 H122 SING 35 M_RAP_00001 C13 C14 SING 36 M_RAP_00001 C13 H131 SING 37 M_RAP_00001 C13 H132 SING 38 M_RAP_00001 C14 C15 SING 39 M_RAP_00001 C14 H14 SING 40 M_RAP_00001 C15 C16 SING 41 M_RAP_00001 C15 H151 SING 42 M_RAP_00001 C15 H152 SING 43 M_RAP_00001 C16 O7 SING 44 M_RAP_00001 C16 C17 SING 45 M_RAP_00001 C16 H16 SING 46 M_RAP_00001 O7 C50 SING 47 M_RAP_00001 C17 C18 DOUB 48 M_RAP_00001 C17 C44 SING 49 M_RAP_00001 C18 C19 SING 50 M_RAP_00001 C18 H18 SING 51 M_RAP_00001 C19 C20 DOUB 52 M_RAP_00001 C19 H19 SING 53 M_RAP_00001 C20 C21 SING 54 M_RAP_00001 C20 H20 SING 55 M_RAP_00001 C21 C22 DOUB 56 M_RAP_00001 C21 H21 SING 57 M_RAP_00001 C22 C23 SING 58 M_RAP_00001 C22 H22 SING 59 M_RAP_00001 C23 C24 SING 60 M_RAP_00001 C23 C45 SING 61 M_RAP_00001 C23 H23 SING 62 M_RAP_00001 C24 C25 SING 63 M_RAP_00001 C24 H241 SING 64 M_RAP_00001 C24 H242 SING 65 M_RAP_00001 C25 C26 SING 66 M_RAP_00001 C25 C46 SING 67 M_RAP_00001 C25 H25 SING 68 M_RAP_00001 C26 O8 DOUB 69 M_RAP_00001 C26 C27 SING 70 M_RAP_00001 C27 O9 SING 71 M_RAP_00001 C27 C28 SING 72 M_RAP_00001 C27 H27 SING 73 M_RAP_00001 O9 C51 SING 74 M_RAP_00001 C28 O10 SING 75 M_RAP_00001 C28 C29 SING 76 M_RAP_00001 C28 H28 SING 77 M_RAP_00001 O10 HO1 SING 78 M_RAP_00001 C29 C30 DOUB 79 M_RAP_00001 C29 C47 SING 80 M_RAP_00001 C30 C31 SING 81 M_RAP_00001 C30 H30 SING 82 M_RAP_00001 C31 C32 SING 83 M_RAP_00001 C31 C48 SING 84 M_RAP_00001 C31 H31 SING 85 M_RAP_00001 C32 O11 DOUB 86 M_RAP_00001 C32 C33 SING 87 M_RAP_00001 C33 C34 SING 88 M_RAP_00001 C33 H331 SING 89 M_RAP_00001 C33 H332 SING 90 M_RAP_00001 C34 C35 SING 91 M_RAP_00001 C34 H34 SING 92 M_RAP_00001 C35 C36 SING 93 M_RAP_00001 C35 C49 SING 94 M_RAP_00001 C35 H35 SING 95 M_RAP_00001 C36 C37 SING 96 M_RAP_00001 C36 H361 SING 97 M_RAP_00001 C36 H362 SING 98 M_RAP_00001 C37 C38 SING 99 M_RAP_00001 C37 C42 SING 100 M_RAP_00001 C37 H37 SING 101 M_RAP_00001 C38 C39 SING 102 M_RAP_00001 C38 H381 SING 103 M_RAP_00001 C38 H382 SING 104 M_RAP_00001 C39 O12 SING 105 M_RAP_00001 C39 C40 SING 106 M_RAP_00001 C39 H39 SING 107 M_RAP_00001 O12 C52 SING 108 M_RAP_00001 C40 O13 SING 109 M_RAP_00001 C40 C41 SING 110 M_RAP_00001 C40 H40 SING 111 M_RAP_00001 O13 HO3 SING 112 M_RAP_00001 C41 C42 SING 113 M_RAP_00001 C41 H411 SING 114 M_RAP_00001 C41 H412 SING 115 M_RAP_00001 C42 H421 SING 116 M_RAP_00001 C42 H422 SING 117 M_RAP_00001 C43 H431 SING 118 M_RAP_00001 C43 H432 SING 119 M_RAP_00001 C43 H433 SING 120 M_RAP_00001 C44 H441 SING 121 M_RAP_00001 C44 H442 SING 122 M_RAP_00001 C44 H443 SING 123 M_RAP_00001 C45 H451 SING 124 M_RAP_00001 C45 H452 SING 125 M_RAP_00001 C45 H453 SING 126 M_RAP_00001 C46 H461 SING 127 M_RAP_00001 C46 H462 SING 128 M_RAP_00001 C46 H463 SING 129 M_RAP_00001 C47 H471 SING 130 M_RAP_00001 C47 H472 SING 131 M_RAP_00001 C47 H473 SING 132 M_RAP_00001 C48 H481 SING 133 M_RAP_00001 C48 H482 SING 134 M_RAP_00001 C48 H483 SING 135 M_RAP_00001 C49 H491 SING 136 M_RAP_00001 C49 H492 SING 137 M_RAP_00001 C49 H493 SING 138 M_RAP_00001 C50 H501 SING 139 M_RAP_00001 C50 H502 SING 140 M_RAP_00001 C50 H503 SING 141 M_RAP_00001 C51 H511 SING 142 M_RAP_00001 C51 H512 SING 143 M_RAP_00001 C51 H513 SING 144 M_RAP_00001 C52 H521 SING 145 M_RAP_00001 C52 H522 SING 146 M_RAP_00001 C52 H523 SING 147 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RAP_00001 SMILES ;CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC ; M_RAP_00001 SMILES_CANONICAL ;C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC ; M_RAP_00001 InChI ;InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 ; M_RAP_00001 InChIKey QFJCIRLUMZQUOT-HPLJOQBZSA-N # _pdbx_chem_comp_model_audit.model_id M_RAP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RAV_00001 # _pdbx_chem_comp_model.id M_RAV_00001 _pdbx_chem_comp_model.comp_id RAV # _pdbx_chem_comp_model_reference.model_id M_RAV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FUFTEG02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RAV_00001 experiment_temperature 120.0 M_RAV_00001 publication_doi 10.1039/c2ce06659a M_RAV_00001 r_factor 5.63 M_RAV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RAV_00001 C1 C 0 -6.071 7.667 3.200 1 M_RAV_00001 C2 C 0 -5.250 8.745 3.893 2 M_RAV_00001 N3 N 0 -3.874 8.662 3.821 3 M_RAV_00001 C4 C 0 -3.138 7.777 3.082 4 M_RAV_00001 N5 N 0 -3.874 6.843 2.355 5 M_RAV_00001 C6 C 0 -5.236 6.734 2.337 6 M_RAV_00001 O7 O 0 -5.778 5.884 1.635 7 M_RAV_00001 O8 O 0 -5.778 9.652 4.516 8 M_RAV_00001 O9 O 0 -1.936 7.800 3.041 9 M_RAV_00001 C12 C 0 -7.107 8.375 2.270 10 M_RAV_00001 C13 C 0 -6.759 6.749 4.281 11 M_RAV_00001 C14 C 0 -5.710 6.063 5.152 12 M_RAV_00001 C15 C 0 -7.831 7.437 5.113 13 M_RAV_00001 C16 C 0 -8.592 6.469 6.035 14 M_RAV_00001 C17 C 0 -9.801 7.127 6.666 15 M_RAV_00001 C18 C 0 -6.445 9.160 1.149 16 M_RAV_00001 HN3 H 0 -3.413 9.264 4.315 17 M_RAV_00001 HN5 H 0 -3.409 6.245 1.946 18 M_RAV_00001 H12 H 0 -7.662 8.990 2.812 19 M_RAV_00001 H12A H 0 -7.707 7.694 1.876 20 M_RAV_00001 H13 H 0 -7.221 6.021 3.775 21 M_RAV_00001 H14 H 0 -6.144 5.394 5.721 22 M_RAV_00001 H14A H 0 -5.264 6.730 5.715 23 M_RAV_00001 H14B H 0 -5.047 5.624 4.580 24 M_RAV_00001 H15 H 0 -7.407 8.141 5.665 25 M_RAV_00001 H15A H 0 -8.476 7.877 4.505 26 M_RAV_00001 H16 H 0 -7.984 6.152 6.748 27 M_RAV_00001 H16A H 0 -8.885 5.682 5.511 28 M_RAV_00001 H17 H 0 -10.250 6.487 7.257 29 M_RAV_00001 H17A H 0 -9.515 7.907 7.187 30 M_RAV_00001 H17B H 0 -10.421 7.413 5.964 31 M_RAV_00001 H18 H 0 -5.891 8.557 0.610 32 M_RAV_00001 H18A H 0 -5.884 9.866 1.531 33 M_RAV_00001 H18B H 0 -7.136 9.563 0.582 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RAV_00001 C6 C1 SING 1 M_RAV_00001 C2 C1 SING 2 M_RAV_00001 C1 C13 SING 3 M_RAV_00001 C1 C12 SING 4 M_RAV_00001 N3 C2 SING 5 M_RAV_00001 C2 O8 DOUB 6 M_RAV_00001 C4 N3 SING 7 M_RAV_00001 N3 HN3 SING 8 M_RAV_00001 O9 C4 DOUB 9 M_RAV_00001 C4 N5 SING 10 M_RAV_00001 N5 C6 SING 11 M_RAV_00001 N5 HN5 SING 12 M_RAV_00001 C6 O7 DOUB 13 M_RAV_00001 C12 C18 SING 14 M_RAV_00001 C12 H12 SING 15 M_RAV_00001 C12 H12A SING 16 M_RAV_00001 C15 C13 SING 17 M_RAV_00001 C13 C14 SING 18 M_RAV_00001 C13 H13 SING 19 M_RAV_00001 C14 H14 SING 20 M_RAV_00001 C14 H14A SING 21 M_RAV_00001 C14 H14B SING 22 M_RAV_00001 C15 C16 SING 23 M_RAV_00001 C15 H15 SING 24 M_RAV_00001 C15 H15A SING 25 M_RAV_00001 C17 C16 SING 26 M_RAV_00001 C16 H16 SING 27 M_RAV_00001 C16 H16A SING 28 M_RAV_00001 C17 H17 SING 29 M_RAV_00001 C17 H17A SING 30 M_RAV_00001 C17 H17B SING 31 M_RAV_00001 C18 H18 SING 32 M_RAV_00001 C18 H18A SING 33 M_RAV_00001 C18 H18B SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RAV_00001 SMILES 'CCCC(C)C1(C(=O)NC(=O)NC1=O)CC' M_RAV_00001 SMILES_CANONICAL 'CCC[C@H](C)C1(C(=O)NC(=O)NC1=O)CC' M_RAV_00001 InChI ;InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m0/s1 ; M_RAV_00001 InChIKey WEXRUCMBJFQVBZ-ZETCQYMHSA-N # _pdbx_chem_comp_model_audit.model_id M_RAV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RB0_00001 # _pdbx_chem_comp_model.id M_RB0_00001 _pdbx_chem_comp_model.comp_id RB0 # _pdbx_chem_comp_model_reference.model_id M_RB0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RIBTOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RB0_00001 experiment_temperature 122.0 M_RB0_00001 publication_doi 10.1002/anie.200702423 M_RB0_00001 r_factor 2.94 M_RB0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RB0_00001 C1 C 0 1.305 2.675 8.264 1 M_RB0_00001 O1 O 0 2.111 3.766 8.704 2 M_RB0_00001 C2 C 0 1.054 2.777 6.762 3 M_RB0_00001 O2 O 0 0.558 4.066 6.429 4 M_RB0_00001 C3 C 0 2.312 2.437 5.951 5 M_RB0_00001 O3 O 0 2.587 1.052 6.151 6 M_RB0_00001 C4 C 0 2.189 2.741 4.454 7 M_RB0_00001 O4 O 0 3.418 2.421 3.797 8 M_RB0_00001 C5 C 0 1.082 1.969 3.763 9 M_RB0_00001 O5 O 0 0.942 2.489 2.447 10 M_RB0_00001 H1 H 0 0.345 2.736 8.783 11 M_RB0_00001 H1A H 0 1.758 1.706 8.482 12 M_RB0_00001 HO1 H 0 1.533 4.308 9.269 13 M_RB0_00001 H2 H 0 0.269 2.056 6.492 14 M_RB0_00001 HO2 H 0 1.298 4.688 6.507 15 M_RB0_00001 H3 H 0 3.142 3.050 6.334 16 M_RB0_00001 HO3 H 0 3.533 1.011 6.408 17 M_RB0_00001 H4 H 0 1.978 3.812 4.329 18 M_RB0_00001 HO4 H 0 3.967 3.223 3.818 19 M_RB0_00001 H5 H 0 0.127 2.063 4.286 20 M_RB0_00001 H5A H 0 1.343 0.908 3.740 21 M_RB0_00001 HO5 H 0 0.144 2.098 2.038 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RB0_00001 C1 O1 SING 1 M_RB0_00001 C1 C2 SING 2 M_RB0_00001 C2 O2 SING 3 M_RB0_00001 C2 C3 SING 4 M_RB0_00001 C3 O3 SING 5 M_RB0_00001 C3 C4 SING 6 M_RB0_00001 C4 O4 SING 7 M_RB0_00001 C4 C5 SING 8 M_RB0_00001 C5 O5 SING 9 M_RB0_00001 C1 H1 SING 10 M_RB0_00001 C1 H1A SING 11 M_RB0_00001 O1 HO1 SING 12 M_RB0_00001 C2 H2 SING 13 M_RB0_00001 O2 HO2 SING 14 M_RB0_00001 C3 H3 SING 15 M_RB0_00001 O3 HO3 SING 16 M_RB0_00001 C4 H4 SING 17 M_RB0_00001 O4 HO4 SING 18 M_RB0_00001 C5 H5 SING 19 M_RB0_00001 C5 H5A SING 20 M_RB0_00001 O5 HO5 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RB0_00001 SMILES 'C(C(C(C(CO)O)O)O)O' M_RB0_00001 SMILES_CANONICAL 'C([C@H](C([C@H](CO)O)O)O)O' M_RB0_00001 InChI 'InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-' M_RB0_00001 InChIKey HEBKCHPVOIAQTA-ZXFHETKHSA-N # _pdbx_chem_comp_model_audit.model_id M_RB0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RBF_00001 # _pdbx_chem_comp_model.id M_RBF_00001 _pdbx_chem_comp_model.comp_id RBF # _pdbx_chem_comp_model_reference.model_id M_RBF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RIBBAD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RBF_00001 experiment_temperature 295.0 M_RBF_00001 publication_doi None M_RBF_00001 r_factor 16.4 M_RBF_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RBF_00001 N1 N 0 -6.039 -6.942 19.758 1 M_RBF_00001 C2 C 0 -6.591 -8.235 19.231 2 M_RBF_00001 O2 O 0 -6.987 -9.102 19.984 3 M_RBF_00001 N3 N 0 -6.338 -8.502 17.923 4 M_RBF_00001 C4 C 0 -5.918 -7.683 16.906 5 M_RBF_00001 O4 O 0 -5.857 -8.021 15.790 6 M_RBF_00001 C4A C 0 -5.376 -6.329 17.467 7 M_RBF_00001 N5 N 0 -4.897 -5.617 16.624 8 M_RBF_00001 C5A C 0 -4.395 -4.467 17.141 9 M_RBF_00001 C6 C 0 -3.779 -3.462 16.250 10 M_RBF_00001 C7 C 0 -3.229 -2.319 16.787 11 M_RBF_00001 C7M C 0 -2.882 -1.216 15.727 12 M_RBF_00001 C8 C 0 -3.610 -1.830 17.975 13 M_RBF_00001 C8M C 0 -2.940 -0.618 18.910 14 M_RBF_00001 C9 C 0 -4.023 -2.854 18.963 15 M_RBF_00001 C9A C 0 -4.540 -4.095 18.483 16 M_RBF_00001 N10 N 0 -5.197 -4.993 19.370 17 M_RBF_00001 C10 C 0 -5.501 -6.250 18.747 18 M_RBF_00001 "C1'" C 0 -5.255 -4.683 20.775 19 M_RBF_00001 "C2'" C 0 -3.994 -4.956 21.585 20 M_RBF_00001 "O2'" O 0 -3.643 -6.314 21.369 21 M_RBF_00001 "C3'" C 0 -4.138 -4.765 23.042 22 M_RBF_00001 "O3'" O 0 -5.156 -5.458 23.507 23 M_RBF_00001 "C4'" C 0 -4.651 -3.242 23.349 24 M_RBF_00001 "O4'" O 0 -3.835 -2.433 22.630 25 M_RBF_00001 "C5'" C 0 -4.548 -2.894 24.792 26 M_RBF_00001 "O5'" O 0 -5.104 -1.658 25.276 27 M_RBF_00001 HN3 H 0 -6.483 -9.455 17.656 28 M_RBF_00001 HC6 H 0 -3.759 -3.623 15.182 29 M_RBF_00001 HC71 H 0 -2.354 -1.675 14.879 30 M_RBF_00001 HC72 H 0 -2.239 -0.453 16.190 31 M_RBF_00001 HC73 H 0 -3.810 -0.745 15.370 32 M_RBF_00001 HC81 H 0 -3.683 0.178 19.067 33 M_RBF_00001 HC82 H 0 -2.634 -1.031 19.882 34 M_RBF_00001 HC83 H 0 -2.061 -0.202 18.396 35 M_RBF_00001 HC9 H 0 -3.934 -2.666 20.022 36 M_RBF_00001 HC11 H 0 -6.070 -5.278 21.214 37 M_RBF_00001 HC12 H 0 -5.490 -3.613 20.871 38 M_RBF_00001 "HC2'" H 0 -3.193 -4.299 21.214 39 M_RBF_00001 "HO2'" H 0 -2.857 -6.521 21.861 40 M_RBF_00001 "HC3'" H 0 -3.189 -4.944 23.569 41 M_RBF_00001 "HO3'" H 0 -5.231 -5.322 24.444 42 M_RBF_00001 "HC4'" H 0 -5.697 -3.165 23.020 43 M_RBF_00001 "HO4'" H 0 -4.086 -1.527 22.768 44 M_RBF_00001 HC51 H 0 -3.476 -2.877 25.039 45 M_RBF_00001 HC52 H 0 -5.041 -3.704 25.349 46 M_RBF_00001 "HO5'" H 0 -4.955 -1.588 26.211 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RBF_00001 N1 C2 SING 1 M_RBF_00001 N1 C10 DOUB 2 M_RBF_00001 C2 O2 DOUB 3 M_RBF_00001 C2 N3 SING 4 M_RBF_00001 N3 C4 SING 5 M_RBF_00001 N3 HN3 SING 6 M_RBF_00001 C4 O4 DOUB 7 M_RBF_00001 C4 C4A SING 8 M_RBF_00001 C4A N5 DOUB 9 M_RBF_00001 C4A C10 SING 10 M_RBF_00001 N5 C5A SING 11 M_RBF_00001 C5A C6 DOUB 12 M_RBF_00001 C5A C9A SING 13 M_RBF_00001 C6 C7 SING 14 M_RBF_00001 C6 HC6 SING 15 M_RBF_00001 C7 C7M SING 16 M_RBF_00001 C7 C8 DOUB 17 M_RBF_00001 C7M HC71 SING 18 M_RBF_00001 C7M HC72 SING 19 M_RBF_00001 C7M HC73 SING 20 M_RBF_00001 C8 C8M SING 21 M_RBF_00001 C8 C9 SING 22 M_RBF_00001 C8M HC81 SING 23 M_RBF_00001 C8M HC82 SING 24 M_RBF_00001 C8M HC83 SING 25 M_RBF_00001 C9 C9A DOUB 26 M_RBF_00001 C9 HC9 SING 27 M_RBF_00001 C9A N10 SING 28 M_RBF_00001 N10 C10 SING 29 M_RBF_00001 N10 "C1'" SING 30 M_RBF_00001 "C1'" "C2'" SING 31 M_RBF_00001 "C1'" HC11 SING 32 M_RBF_00001 "C1'" HC12 SING 33 M_RBF_00001 "C2'" "O2'" SING 34 M_RBF_00001 "C2'" "C3'" SING 35 M_RBF_00001 "C2'" "HC2'" SING 36 M_RBF_00001 "O2'" "HO2'" SING 37 M_RBF_00001 "C3'" "O3'" SING 38 M_RBF_00001 "C3'" "C4'" SING 39 M_RBF_00001 "C3'" "HC3'" SING 40 M_RBF_00001 "O3'" "HO3'" SING 41 M_RBF_00001 "C4'" "O4'" SING 42 M_RBF_00001 "C4'" "C5'" SING 43 M_RBF_00001 "C4'" "HC4'" SING 44 M_RBF_00001 "O4'" "HO4'" SING 45 M_RBF_00001 "C5'" "O5'" SING 46 M_RBF_00001 "C5'" HC51 SING 47 M_RBF_00001 "C5'" HC52 SING 48 M_RBF_00001 "O5'" "HO5'" SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RBF_00001 SMILES 'Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)CC(C(C(CO)O)O)O' M_RBF_00001 SMILES_CANONICAL 'Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O' M_RBF_00001 InChI ;InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 ; M_RBF_00001 InChIKey AUNGANRZJHBGPY-SCRDCRAPSA-N # _pdbx_chem_comp_model_audit.model_id M_RBF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RBV_00001 # _pdbx_chem_comp_model.id M_RBV_00001 _pdbx_chem_comp_model.comp_id RBV # _pdbx_chem_comp_model_reference.model_id M_RBV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIRAZL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RBV_00001 experiment_temperature 295.0 M_RBV_00001 publication_doi 10.1107/S0567740876003154 M_RBV_00001 r_factor 3.6 M_RBV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RBV_00001 N1 N 0 8.086 2.961 2.740 1 M_RBV_00001 N2 N 0 7.080 2.620 1.892 2 M_RBV_00001 C3 C 0 6.248 1.988 2.680 3 M_RBV_00001 N3 N 0 4.779 1.348 0.912 4 M_RBV_00001 O3 O 0 4.073 1.138 3.043 5 M_RBV_00001 N4 N 0 6.629 1.909 3.986 6 M_RBV_00001 C5 C 0 7.793 2.529 3.974 7 M_RBV_00001 C6 C 0 4.942 1.437 2.221 8 M_RBV_00001 "C1'" C 0 9.233 3.718 2.177 9 M_RBV_00001 "C2'" C 0 10.302 4.040 3.224 10 M_RBV_00001 "O2'" O 0 11.030 5.120 2.665 11 M_RBV_00001 "C3'" C 0 11.113 2.736 3.229 12 M_RBV_00001 "O3'" O 0 12.437 2.885 3.708 13 M_RBV_00001 "C4'" C 0 11.010 2.239 1.779 14 M_RBV_00001 "O4'" O 0 9.868 2.929 1.198 15 M_RBV_00001 "C5'" C 0 10.807 0.752 1.710 16 M_RBV_00001 "O5'" O 0 10.715 0.303 0.362 17 M_RBV_00001 HN3 H 0 5.482 1.474 0.275 18 M_RBV_00001 HN3A H 0 3.980 1.050 0.518 19 M_RBV_00001 H5 H 0 8.486 2.648 4.887 20 M_RBV_00001 "H1'" H 0 8.787 4.508 1.703 21 M_RBV_00001 "H2'" H 0 9.913 4.276 4.194 22 M_RBV_00001 "HO2'" H 0 11.666 5.511 3.369 23 M_RBV_00001 "H3'" H 0 10.614 2.115 3.872 24 M_RBV_00001 "HO3'" H 0 12.892 3.396 3.152 25 M_RBV_00001 "H4'" H 0 11.841 2.501 1.148 26 M_RBV_00001 "H5'" H 0 9.989 0.525 2.248 27 M_RBV_00001 "H5'A" H 0 11.641 0.278 2.195 28 M_RBV_00001 "HO5'" H 0 10.089 -0.286 0.212 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RBV_00001 N1 N2 SING 1 M_RBV_00001 N1 C5 SING 2 M_RBV_00001 N1 "C1'" SING 3 M_RBV_00001 N2 C3 DOUB 4 M_RBV_00001 C3 N4 SING 5 M_RBV_00001 C3 C6 SING 6 M_RBV_00001 N3 C6 SING 7 M_RBV_00001 O3 C6 DOUB 8 M_RBV_00001 N4 C5 DOUB 9 M_RBV_00001 "C1'" "C2'" SING 10 M_RBV_00001 "C1'" "O4'" SING 11 M_RBV_00001 "C2'" "O2'" SING 12 M_RBV_00001 "C2'" "C3'" SING 13 M_RBV_00001 "C3'" "O3'" SING 14 M_RBV_00001 "C3'" "C4'" SING 15 M_RBV_00001 "C4'" "O4'" SING 16 M_RBV_00001 "C4'" "C5'" SING 17 M_RBV_00001 "C5'" "O5'" SING 18 M_RBV_00001 N3 HN3 SING 19 M_RBV_00001 N3 HN3A SING 20 M_RBV_00001 C5 H5 SING 21 M_RBV_00001 "C1'" "H1'" SING 22 M_RBV_00001 "C2'" "H2'" SING 23 M_RBV_00001 "O2'" "HO2'" SING 24 M_RBV_00001 "C3'" "H3'" SING 25 M_RBV_00001 "O3'" "HO3'" SING 26 M_RBV_00001 "C4'" "H4'" SING 27 M_RBV_00001 "C5'" "H5'" SING 28 M_RBV_00001 "C5'" "H5'A" SING 29 M_RBV_00001 "O5'" "HO5'" SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RBV_00001 SMILES 'c1nc(nn1C2C(C(C(O2)CO)O)O)C(=O)N' M_RBV_00001 SMILES_CANONICAL 'c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N' M_RBV_00001 InChI ;InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 ; M_RBV_00001 InChIKey IWUCXVSUMQZMFG-AFCXAGJDSA-N # _pdbx_chem_comp_model_audit.model_id M_RBV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RCO_00001 # _pdbx_chem_comp_model.id M_RCO_00001 _pdbx_chem_comp_model.comp_id RCO # _pdbx_chem_comp_model_reference.model_id M_RCO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RESORA03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RCO_00001 experiment_temperature 120.0 M_RCO_00001 publication_doi None M_RCO_00001 r_factor 2.8 M_RCO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RCO_00001 C1 C 0 6.043 6.949 1.984 1 M_RCO_00001 C2 C 0 7.190 6.258 1.616 2 M_RCO_00001 C3 C 0 7.698 5.294 2.475 3 M_RCO_00001 C4 C 0 7.085 5.012 3.693 4 M_RCO_00001 C5 C 0 5.928 5.713 4.031 5 M_RCO_00001 C6 C 0 5.398 6.681 3.189 6 M_RCO_00001 O1 O 0 5.577 7.893 1.100 7 M_RCO_00001 O3 O 0 8.843 4.646 2.058 8 M_RCO_00001 H2 H 0 7.617 6.424 0.776 9 M_RCO_00001 H4 H 0 7.446 4.313 4.295 10 M_RCO_00001 H5 H 0 5.485 5.552 4.890 11 M_RCO_00001 H6 H 0 4.576 7.153 3.428 12 M_RCO_00001 H1 H 0 4.920 8.334 1.411 13 M_RCO_00001 H3 H 0 9.117 4.082 2.663 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RCO_00001 C1 C2 DOUB 1 M_RCO_00001 C1 C6 SING 2 M_RCO_00001 C1 O1 SING 3 M_RCO_00001 C2 C3 SING 4 M_RCO_00001 C2 H2 SING 5 M_RCO_00001 C3 C4 DOUB 6 M_RCO_00001 C3 O3 SING 7 M_RCO_00001 C4 C5 SING 8 M_RCO_00001 C4 H4 SING 9 M_RCO_00001 C5 C6 DOUB 10 M_RCO_00001 C5 H5 SING 11 M_RCO_00001 C6 H6 SING 12 M_RCO_00001 O1 H1 SING 13 M_RCO_00001 O3 H3 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RCO_00001 SMILES 'c1cc(cc(c1)O)O' M_RCO_00001 SMILES_CANONICAL 'c1cc(cc(c1)O)O' M_RCO_00001 InChI 'InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H' M_RCO_00001 InChIKey GHMLBKRAJCXXBS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_RCO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RDC_00001 # _pdbx_chem_comp_model.id M_RDC_00001 _pdbx_chem_comp_model.comp_id RDC # _pdbx_chem_comp_model_reference.model_id M_RDC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZGUC01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RDC_00001 experiment_temperature 295.0 M_RDC_00001 publication_doi None M_RDC_00001 r_factor 7.0 M_RDC_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RDC_00001 C1 C 0 5.807 8.003 12.271 1 M_RDC_00001 C2 C 0 4.560 7.314 11.905 2 M_RDC_00001 C3 C 0 4.653 6.399 10.836 3 M_RDC_00001 C4 C 0 3.551 5.792 10.295 4 M_RDC_00001 C5 C 0 2.318 6.085 10.804 5 M_RDC_00001 C6 C 0 2.186 6.992 11.871 6 M_RDC_00001 C7 C 0 3.279 7.612 12.426 7 M_RDC_00001 C8 C 0 3.089 8.417 13.709 8 M_RDC_00001 C9 C 0 2.020 9.521 13.694 9 M_RDC_00001 C10 C 0 1.982 10.471 12.575 10 M_RDC_00001 C11 C 0 2.998 10.670 11.740 11 M_RDC_00001 C12 C 0 3.048 11.696 10.700 12 M_RDC_00001 C13 C 0 4.156 11.917 10.035 13 M_RDC_00001 C14 C 0 5.443 11.189 10.228 14 M_RDC_00001 C15 C 0 6.417 11.592 11.168 15 M_RDC_00001 C16 C 0 7.398 10.653 11.818 16 M_RDC_00001 C17 C 0 6.936 9.962 13.065 17 M_RDC_00001 C18 C 0 6.585 10.858 14.225 18 M_RDC_00001 O1 O 0 5.693 9.203 12.787 19 M_RDC_00001 O2 O 0 6.915 7.514 12.047 20 M_RDC_00001 O3 O 0 5.855 6.056 10.302 21 M_RDC_00001 O4 O 0 1.170 5.479 10.343 22 M_RDC_00001 CL1 CL 0 0.592 7.266 12.473 23 M_RDC_00001 O5 O 0 1.252 9.655 14.613 24 M_RDC_00001 O6 O 0 6.610 11.803 9.772 25 M_RDC_00001 H4 H 0 3.550 5.220 9.623 26 M_RDC_00001 H81 H 0 2.856 7.883 14.417 27 M_RDC_00001 H82 H 0 3.954 8.815 13.958 28 M_RDC_00001 H10 H 0 1.329 11.207 12.868 29 M_RDC_00001 H11 H 0 3.860 10.184 11.840 30 M_RDC_00001 H12 H 0 2.143 11.959 10.317 31 M_RDC_00001 H13 H 0 4.128 12.576 9.277 32 M_RDC_00001 H14 H 0 5.506 10.455 10.045 33 M_RDC_00001 H15 H 0 6.054 12.305 11.778 34 M_RDC_00001 H161 H 0 8.165 10.831 11.939 35 M_RDC_00001 H162 H 0 7.588 10.274 11.048 36 M_RDC_00001 H17 H 0 7.659 9.417 13.364 37 M_RDC_00001 H181 H 0 6.135 10.304 14.986 38 M_RDC_00001 H182 H 0 7.226 11.267 14.739 39 M_RDC_00001 H183 H 0 5.852 11.418 13.946 40 M_RDC_00001 HO3 H 0 6.551 6.487 10.785 41 M_RDC_00001 HO4 H 0 0.421 5.815 10.820 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RDC_00001 C1 C2 SING 1 M_RDC_00001 C1 O1 SING 2 M_RDC_00001 C1 O2 DOUB 3 M_RDC_00001 C2 C3 DOUB 4 M_RDC_00001 C2 C7 SING 5 M_RDC_00001 C3 C4 SING 6 M_RDC_00001 C3 O3 SING 7 M_RDC_00001 C4 C5 DOUB 8 M_RDC_00001 C4 H4 SING 9 M_RDC_00001 C5 C6 SING 10 M_RDC_00001 C5 O4 SING 11 M_RDC_00001 C6 C7 DOUB 12 M_RDC_00001 C6 CL1 SING 13 M_RDC_00001 C7 C8 SING 14 M_RDC_00001 C8 C9 SING 15 M_RDC_00001 C8 H81 SING 16 M_RDC_00001 C8 H82 SING 17 M_RDC_00001 C9 C10 SING 18 M_RDC_00001 C9 O5 DOUB 19 M_RDC_00001 C10 C11 DOUB 20 M_RDC_00001 C10 H10 SING 21 M_RDC_00001 C11 C12 SING 22 M_RDC_00001 C11 H11 SING 23 M_RDC_00001 C12 C13 DOUB 24 M_RDC_00001 C12 H12 SING 25 M_RDC_00001 C13 C14 SING 26 M_RDC_00001 C13 H13 SING 27 M_RDC_00001 C14 C15 SING 28 M_RDC_00001 C14 O6 SING 29 M_RDC_00001 C14 H14 SING 30 M_RDC_00001 C15 C16 SING 31 M_RDC_00001 C15 O6 SING 32 M_RDC_00001 C15 H15 SING 33 M_RDC_00001 C16 C17 SING 34 M_RDC_00001 C16 H161 SING 35 M_RDC_00001 C16 H162 SING 36 M_RDC_00001 C17 C18 SING 37 M_RDC_00001 C17 O1 SING 38 M_RDC_00001 C17 H17 SING 39 M_RDC_00001 C18 H181 SING 40 M_RDC_00001 C18 H182 SING 41 M_RDC_00001 C18 H183 SING 42 M_RDC_00001 O3 HO3 SING 43 M_RDC_00001 O4 HO4 SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RDC_00001 SMILES 'CC1CC2C(O2)C=CC=CC(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1' M_RDC_00001 SMILES_CANONICAL 'C[C@@H]1C[C@@H]2[C@H](O2)/C=C\C=C\C(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1' M_RDC_00001 InChI ;InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 ; M_RDC_00001 InChIKey WYZWZEOGROVVHK-GTMNPGAYSA-N # _pdbx_chem_comp_model_audit.model_id M_RDC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_REA_00001 # _pdbx_chem_comp_model.id M_REA_00001 _pdbx_chem_comp_model.comp_id REA # _pdbx_chem_comp_model_reference.model_id M_REA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VITAAC01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_REA_00001 experiment_temperature 295.0 M_REA_00001 publication_doi 10.1107/S0567740872007253 M_REA_00001 r_factor 5.7 M_REA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_REA_00001 C1 C 0 -3.558 6.667 2.686 1 M_REA_00001 C2 C 0 -4.220 7.762 3.566 2 M_REA_00001 C3 C 0 -5.323 7.213 4.425 3 M_REA_00001 C4 C 0 -6.430 6.684 3.546 4 M_REA_00001 C5 C 0 -5.938 5.890 2.369 5 M_REA_00001 C6 C 0 -4.637 5.828 1.991 6 M_REA_00001 C7 C 0 -4.296 4.959 0.864 7 M_REA_00001 C8 C 0 -3.119 4.498 0.424 8 M_REA_00001 C9 C 0 -2.943 3.622 -0.725 9 M_REA_00001 C10 C 0 -1.695 3.287 -1.116 10 M_REA_00001 C11 C 0 -1.320 2.503 -2.265 11 M_REA_00001 C12 C 0 -0.049 2.282 -2.625 12 M_REA_00001 C13 C 0 0.408 1.552 -3.797 13 M_REA_00001 C14 C 0 1.725 1.538 -4.040 14 M_REA_00001 C15 C 0 2.454 0.859 -5.118 15 M_REA_00001 C16 C 0 -2.718 7.451 1.662 16 M_REA_00001 C17 C 0 -2.639 5.791 3.540 17 M_REA_00001 C18 C 0 -7.059 5.163 1.647 18 M_REA_00001 C19 C 0 -4.169 3.155 -1.461 19 M_REA_00001 C20 C 0 -0.612 0.880 -4.661 20 M_REA_00001 O1 O 0 1.974 0.078 -5.927 21 M_REA_00001 O2 O 0 3.737 1.173 -5.124 22 M_REA_00001 H21 H 0 -4.731 8.560 2.895 23 M_REA_00001 H22 H 0 -3.484 8.219 4.170 24 M_REA_00001 H31 H 0 -4.925 6.343 5.045 25 M_REA_00001 H32 H 0 -5.728 8.048 5.006 26 M_REA_00001 H41 H 0 -7.070 6.070 4.080 27 M_REA_00001 H42 H 0 -7.030 7.503 3.212 28 M_REA_00001 H7 H 0 -5.098 4.672 0.369 29 M_REA_00001 H8 H 0 -2.295 4.740 0.855 30 M_REA_00001 H10 H 0 -0.959 3.581 -0.563 31 M_REA_00001 H11 H 0 -2.051 2.080 -2.797 32 M_REA_00001 H12 H 0 0.679 2.762 -2.046 33 M_REA_00001 H14 H 0 2.295 2.114 -3.445 34 M_REA_00001 H161 H 0 -2.146 8.185 2.144 35 M_REA_00001 H162 H 0 -2.101 6.855 1.179 36 M_REA_00001 H163 H 0 -3.332 8.014 0.978 37 M_REA_00001 H171 H 0 -2.220 5.081 3.044 38 M_REA_00001 H172 H 0 -1.920 6.241 3.924 39 M_REA_00001 H173 H 0 -3.127 5.388 4.255 40 M_REA_00001 H181 H 0 -6.883 4.024 1.664 41 M_REA_00001 H182 H 0 -7.864 5.252 2.098 42 M_REA_00001 H183 H 0 -7.097 5.457 0.641 43 M_REA_00001 H191 H 0 -4.708 4.092 -1.755 44 M_REA_00001 H192 H 0 -4.698 2.626 -0.816 45 M_REA_00001 H193 H 0 -4.076 2.796 -2.215 46 M_REA_00001 H201 H 0 -1.096 0.136 -4.170 47 M_REA_00001 H202 H 0 -1.313 1.569 -4.967 48 M_REA_00001 H203 H 0 -0.197 0.307 -5.323 49 M_REA_00001 HO2 H 0 4.232 0.614 -5.841 50 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_REA_00001 C1 C2 SING 1 M_REA_00001 C1 C6 SING 2 M_REA_00001 C1 C16 SING 3 M_REA_00001 C1 C17 SING 4 M_REA_00001 C2 C3 SING 5 M_REA_00001 C2 H21 SING 6 M_REA_00001 C2 H22 SING 7 M_REA_00001 C3 C4 SING 8 M_REA_00001 C3 H31 SING 9 M_REA_00001 C3 H32 SING 10 M_REA_00001 C4 C5 SING 11 M_REA_00001 C4 H41 SING 12 M_REA_00001 C4 H42 SING 13 M_REA_00001 C5 C6 DOUB 14 M_REA_00001 C5 C18 SING 15 M_REA_00001 C6 C7 SING 16 M_REA_00001 C7 C8 DOUB 17 M_REA_00001 C7 H7 SING 18 M_REA_00001 C8 C9 SING 19 M_REA_00001 C8 H8 SING 20 M_REA_00001 C9 C10 DOUB 21 M_REA_00001 C9 C19 SING 22 M_REA_00001 C10 C11 SING 23 M_REA_00001 C10 H10 SING 24 M_REA_00001 C11 C12 DOUB 25 M_REA_00001 C11 H11 SING 26 M_REA_00001 C12 C13 SING 27 M_REA_00001 C12 H12 SING 28 M_REA_00001 C13 C14 DOUB 29 M_REA_00001 C13 C20 SING 30 M_REA_00001 C14 C15 SING 31 M_REA_00001 C14 H14 SING 32 M_REA_00001 C15 O1 DOUB 33 M_REA_00001 C15 O2 SING 34 M_REA_00001 C16 H161 SING 35 M_REA_00001 C16 H162 SING 36 M_REA_00001 C16 H163 SING 37 M_REA_00001 C17 H171 SING 38 M_REA_00001 C17 H172 SING 39 M_REA_00001 C17 H173 SING 40 M_REA_00001 C18 H181 SING 41 M_REA_00001 C18 H182 SING 42 M_REA_00001 C18 H183 SING 43 M_REA_00001 C19 H191 SING 44 M_REA_00001 C19 H192 SING 45 M_REA_00001 C19 H193 SING 46 M_REA_00001 C20 H201 SING 47 M_REA_00001 C20 H202 SING 48 M_REA_00001 C20 H203 SING 49 M_REA_00001 O2 HO2 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_REA_00001 SMILES 'CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C' M_REA_00001 SMILES_CANONICAL 'CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C' M_REA_00001 InChI ;InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ ; M_REA_00001 InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-N # _pdbx_chem_comp_model_audit.model_id M_REA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_REF_00001 # _pdbx_chem_comp_model.id M_REF_00001 _pdbx_chem_comp_model.comp_id REF # _pdbx_chem_comp_model_reference.model_id M_REF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RUWGIA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_REF_00001 experiment_temperature 100.0 M_REF_00001 publication_doi 10.1021/cg100484a M_REF_00001 r_factor 3.13 M_REF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_REF_00001 C1 C 0 7.939 6.923 1.482 1 M_REF_00001 C2 C 0 8.388 8.243 1.459 2 M_REF_00001 C3 C 0 9.784 8.529 1.449 3 M_REF_00001 C4 C 0 10.684 7.473 1.503 4 M_REF_00001 O5 O 0 10.252 6.159 1.555 5 M_REF_00001 C6 C 0 8.906 5.825 1.541 6 M_REF_00001 C7 C 0 10.241 9.849 1.400 7 M_REF_00001 C8 C 0 11.617 10.093 1.385 8 M_REF_00001 C9 C 0 12.502 9.030 1.444 9 M_REF_00001 C10 C 0 12.049 7.698 1.512 10 M_REF_00001 C11 C 0 7.480 9.290 1.455 11 M_REF_00001 O12 O 0 7.913 10.606 1.426 12 M_REF_00001 C13 C 0 9.263 10.945 1.388 13 M_REF_00001 C14 C 0 6.572 6.671 1.478 14 M_REF_00001 C15 C 0 5.671 7.719 1.471 15 M_REF_00001 C16 C 0 6.112 9.061 1.484 16 M_REF_00001 O19 O 0 12.888 6.642 1.554 17 M_REF_00001 O20 O 0 13.858 9.172 1.433 18 M_REF_00001 O21 O 0 9.510 12.123 1.356 19 M_REF_00001 O22 O 0 5.173 10.019 1.518 20 M_REF_00001 O23 O 0 4.321 7.514 1.450 21 M_REF_00001 O24 O 0 8.648 4.650 1.589 22 M_REF_00001 H8 H 0 11.944 10.984 1.336 23 M_REF_00001 H14 H 0 6.255 5.775 1.481 24 M_REF_00001 HO19 H 0 13.660 6.910 1.544 25 M_REF_00001 HO20 H 0 14.054 10.044 1.074 26 M_REF_00001 HO22 H 0 5.477 10.836 1.519 27 M_REF_00001 HO23 H 0 4.189 6.674 1.071 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_REF_00001 C1 C2 DOUB 1 M_REF_00001 C1 C6 SING 2 M_REF_00001 C1 C14 SING 3 M_REF_00001 C2 C3 SING 4 M_REF_00001 C2 C11 SING 5 M_REF_00001 C3 C4 DOUB 6 M_REF_00001 C3 C7 SING 7 M_REF_00001 C4 O5 SING 8 M_REF_00001 C4 C10 SING 9 M_REF_00001 O5 C6 SING 10 M_REF_00001 C6 O24 DOUB 11 M_REF_00001 C7 C8 DOUB 12 M_REF_00001 C7 C13 SING 13 M_REF_00001 C8 C9 SING 14 M_REF_00001 C9 C10 DOUB 15 M_REF_00001 C9 O20 SING 16 M_REF_00001 C10 O19 SING 17 M_REF_00001 C11 O12 SING 18 M_REF_00001 C11 C16 DOUB 19 M_REF_00001 O12 C13 SING 20 M_REF_00001 C13 O21 DOUB 21 M_REF_00001 C14 C15 DOUB 22 M_REF_00001 C15 C16 SING 23 M_REF_00001 C15 O23 SING 24 M_REF_00001 C16 O22 SING 25 M_REF_00001 C8 H8 SING 26 M_REF_00001 C14 H14 SING 27 M_REF_00001 O19 HO19 SING 28 M_REF_00001 O20 HO20 SING 29 M_REF_00001 O22 HO22 SING 30 M_REF_00001 O23 HO23 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_REF_00001 SMILES 'c1c2c3c4c(cc(c(c4oc2=O)O)O)c(=O)oc3c(c1O)O' M_REF_00001 SMILES_CANONICAL 'c1c2c3c4c(cc(c(c4oc2=O)O)O)c(=O)oc3c(c1O)O' M_REF_00001 InChI ;InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H ; M_REF_00001 InChIKey AFSDNFLWKVMVRB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_REF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RET_00001 # _pdbx_chem_comp_model.id M_RET_00001 _pdbx_chem_comp_model.comp_id RET # _pdbx_chem_comp_model_reference.model_id M_RET_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TRETAL03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RET_00001 experiment_temperature 295.0 M_RET_00001 publication_doi 10.1143/JJAP.37.4609 M_RET_00001 r_factor 6.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RET_00001 C1 C 0 -1.723 -0.739 4.047 1 M_RET_00001 C2 C 0 -2.461 -0.197 2.791 2 M_RET_00001 C3 C 0 -3.484 0.764 3.073 3 M_RET_00001 C4 C 0 -3.039 1.904 3.908 4 M_RET_00001 C5 C 0 -2.002 1.579 4.954 5 M_RET_00001 C6 C 0 -1.402 0.397 5.000 6 M_RET_00001 C7 C 0 -0.360 0.092 6.017 7 M_RET_00001 C8 C 0 0.765 0.756 6.175 8 M_RET_00001 C9 C 0 1.826 0.493 7.151 9 M_RET_00001 C10 C 0 2.930 1.234 7.109 10 M_RET_00001 C11 C 0 4.081 1.142 7.980 11 M_RET_00001 C12 C 0 5.145 1.932 7.893 12 M_RET_00001 C13 C 0 6.289 1.962 8.796 13 M_RET_00001 C14 C 0 7.264 2.851 8.564 14 M_RET_00001 C15 C 0 8.452 3.036 9.396 15 M_RET_00001 O1 O 0 9.309 3.852 9.139 16 M_RET_00001 C16 C 0 -0.452 -1.316 3.444 17 M_RET_00001 C17 C 0 -2.519 -1.832 4.761 18 M_RET_00001 C18 C 0 -1.766 2.692 5.930 19 M_RET_00001 C19 C 0 1.604 -0.603 8.138 20 M_RET_00001 C20 C 0 6.288 1.002 9.940 21 M_RET_00001 H21 H 0 -1.717 0.276 2.133 22 M_RET_00001 H22 H 0 -2.923 -1.048 2.270 23 M_RET_00001 H31 H 0 -4.302 0.251 3.599 24 M_RET_00001 H32 H 0 -3.855 1.162 2.117 25 M_RET_00001 H41 H 0 -2.618 2.669 3.240 26 M_RET_00001 H42 H 0 -3.922 2.312 4.422 27 M_RET_00001 H7 H 0 -0.541 -0.742 6.678 28 M_RET_00001 H8 H 0 0.924 1.590 5.508 29 M_RET_00001 H10 H 0 2.971 1.989 6.337 30 M_RET_00001 H11 H 0 4.074 0.384 8.750 31 M_RET_00001 H12 H 0 5.165 2.626 7.066 32 M_RET_00001 H14 H 0 7.163 3.481 7.693 33 M_RET_00001 H15 H 0 8.571 2.420 10.275 34 M_RET_00001 H161 H 0 0.108 -0.518 2.935 35 M_RET_00001 H162 H 0 0.169 -1.748 4.243 36 M_RET_00001 H163 H 0 -0.714 -2.100 2.719 37 M_RET_00001 H171 H 0 -1.906 -2.266 5.564 38 M_RET_00001 H172 H 0 -2.789 -2.618 4.040 39 M_RET_00001 H173 H 0 -3.433 -1.398 5.191 40 M_RET_00001 H181 H 0 -2.704 2.922 6.457 41 M_RET_00001 H182 H 0 -1.421 3.585 5.390 42 M_RET_00001 H183 H 0 -1.002 2.385 6.659 43 M_RET_00001 H191 H 0 2.478 -0.683 8.801 44 M_RET_00001 H192 H 0 0.708 -0.380 8.737 45 M_RET_00001 H193 H 0 1.461 -1.553 7.604 46 M_RET_00001 H201 H 0 7.205 1.136 10.532 47 M_RET_00001 H202 H 0 5.411 1.191 10.575 48 M_RET_00001 H203 H 0 6.248 -0.027 9.554 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RET_00001 C1 C2 SING 1 M_RET_00001 C1 C6 SING 2 M_RET_00001 C1 C16 SING 3 M_RET_00001 C1 C17 SING 4 M_RET_00001 C2 C3 SING 5 M_RET_00001 C2 H21 SING 6 M_RET_00001 C2 H22 SING 7 M_RET_00001 C3 C4 SING 8 M_RET_00001 C3 H31 SING 9 M_RET_00001 C3 H32 SING 10 M_RET_00001 C4 C5 SING 11 M_RET_00001 C4 H41 SING 12 M_RET_00001 C4 H42 SING 13 M_RET_00001 C5 C6 DOUB 14 M_RET_00001 C5 C18 SING 15 M_RET_00001 C6 C7 SING 16 M_RET_00001 C7 C8 DOUB 17 M_RET_00001 C7 H7 SING 18 M_RET_00001 C8 C9 SING 19 M_RET_00001 C8 H8 SING 20 M_RET_00001 C9 C10 DOUB 21 M_RET_00001 C9 C19 SING 22 M_RET_00001 C10 C11 SING 23 M_RET_00001 C10 H10 SING 24 M_RET_00001 C11 C12 DOUB 25 M_RET_00001 C11 H11 SING 26 M_RET_00001 C12 C13 SING 27 M_RET_00001 C12 H12 SING 28 M_RET_00001 C13 C14 DOUB 29 M_RET_00001 C13 C20 SING 30 M_RET_00001 C14 C15 SING 31 M_RET_00001 C14 H14 SING 32 M_RET_00001 C15 O1 DOUB 33 M_RET_00001 C15 H15 SING 34 M_RET_00001 C16 H161 SING 35 M_RET_00001 C16 H162 SING 36 M_RET_00001 C16 H163 SING 37 M_RET_00001 C17 H171 SING 38 M_RET_00001 C17 H172 SING 39 M_RET_00001 C17 H173 SING 40 M_RET_00001 C18 H181 SING 41 M_RET_00001 C18 H182 SING 42 M_RET_00001 C18 H183 SING 43 M_RET_00001 C19 H191 SING 44 M_RET_00001 C19 H192 SING 45 M_RET_00001 C19 H193 SING 46 M_RET_00001 C20 H201 SING 47 M_RET_00001 C20 H202 SING 48 M_RET_00001 C20 H203 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RET_00001 SMILES 'CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C' M_RET_00001 SMILES_CANONICAL 'CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C' M_RET_00001 InChI ;InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ ; M_RET_00001 InChIKey NCYCYZXNIZJOKI-OVSJKPMPSA-N # _pdbx_chem_comp_model_audit.model_id M_RET_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RHB_00001 # _pdbx_chem_comp_model.id M_RHB_00001 _pdbx_chem_comp_model.comp_id RHB # _pdbx_chem_comp_model_reference.model_id M_RHB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SETCEA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RHB_00001 experiment_temperature 296.0 M_RHB_00001 publication_doi 10.1080/00958970903159149 M_RHB_00001 r_factor 4.9 M_RHB_00001 all_atoms_have_sites Y M_RHB_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RHB_00001 O2 O 0 -0.471 0.621 17.748 1 M_RHB_00001 C26 C 0 -0.689 0.870 16.476 2 M_RHB_00001 C19 C 0 0.527 0.899 15.645 3 M_RHB_00001 C14 C 0 0.515 1.486 14.366 4 M_RHB_00001 C15 C 0 1.655 1.416 13.600 5 M_RHB_00001 C16 C 0 2.799 0.770 14.062 6 M_RHB_00001 C17 C 0 2.817 0.212 15.299 7 M_RHB_00001 C18 C 0 1.691 0.271 16.096 8 M_RHB_00001 C9 C 0 -0.665 2.247 13.844 9 M_RHB_00001 C8 C 0 -0.891 3.556 14.267 10 M_RHB_00001 C13 C 0 -0.076 4.265 15.205 11 M_RHB_00001 C12 C 0 -0.359 5.522 15.596 12 M_RHB_00001 C11 C 0 -1.500 6.220 15.095 13 M_RHB_00001 N1 N 0 -1.816 7.451 15.567 14 M_RHB_00001 C35 C 0 -3.290 7.995 15.510 15 M_RHB_00001 C36 C 0 -3.364 8.823 14.569 16 M_RHB_00001 C22 C 0 -0.950 8.214 16.473 17 M_RHB_00001 C23 C 0 -1.182 7.973 17.912 18 M_RHB_00001 C10 C 0 -2.283 5.564 14.134 19 M_RHB_00001 C7 C 0 -1.974 4.292 13.750 20 M_RHB_00001 O1 O 0 -2.793 3.737 12.811 21 M_RHB_00001 C1 C 0 -2.580 2.465 12.364 22 M_RHB_00001 C2 C 0 -1.506 1.694 12.870 23 M_RHB_00001 C6 C 0 -3.465 2.010 11.440 24 M_RHB_00001 C5 C 0 -3.346 0.708 10.944 25 M_RHB_00001 C4 C 0 -2.264 -0.084 11.428 26 M_RHB_00001 C3 C 0 -1.391 0.384 12.344 27 M_RHB_00001 N2 N 1 -4.213 0.218 10.033 28 M_RHB_00001 C24 C 0 -4.532 -1.491 10.017 29 M_RHB_00001 C25 C 0 -3.807 -1.918 8.875 30 M_RHB_00001 C33 C 0 -5.278 1.051 9.478 31 M_RHB_00001 C34 C 0 -6.554 1.124 10.314 32 M_RHB_00001 O3 O 0 -1.816 1.028 16.030 33 M_RHB_00001 H1 H 0 1.661 1.808 12.757 34 M_RHB_00001 H2 H 0 3.554 0.721 13.521 35 M_RHB_00001 H3 H 0 3.586 -0.211 15.608 36 M_RHB_00001 H4 H 0 1.708 -0.113 16.944 37 M_RHB_00001 H5 H 0 0.675 3.844 15.555 38 M_RHB_00001 H6 H 0 0.201 5.945 16.207 39 M_RHB_00001 H7 H 0 -3.520 8.422 16.349 40 M_RHB_00001 H8 H 0 -3.909 7.263 15.359 41 M_RHB_00001 H9 H 0 -4.258 9.173 14.520 42 M_RHB_00001 H10 H 0 -3.146 8.388 13.742 43 M_RHB_00001 H11 H 0 -2.748 9.542 14.727 44 M_RHB_00001 H12 H 0 -1.075 9.160 16.295 45 M_RHB_00001 H13 H 0 -0.026 8.000 16.270 46 M_RHB_00001 H14 H 0 -2.086 8.207 18.134 47 M_RHB_00001 H15 H 0 -1.035 7.045 18.110 48 M_RHB_00001 H16 H 0 -0.576 8.510 18.428 49 M_RHB_00001 H17 H 0 -3.015 5.997 13.758 50 M_RHB_00001 H18 H 0 -4.148 2.563 11.139 51 M_RHB_00001 H19 H 0 -2.156 -0.948 11.102 52 M_RHB_00001 H20 H 0 -4.203 -1.918 10.825 53 M_RHB_00001 H21 H 0 -5.479 -1.673 9.923 54 M_RHB_00001 H22 H 0 -3.921 -2.864 8.758 55 M_RHB_00001 H23 H 0 -2.874 -1.721 8.994 56 M_RHB_00001 H24 H 0 -4.133 -1.459 8.097 57 M_RHB_00001 H25 H 0 -4.935 1.951 9.362 58 M_RHB_00001 H26 H 0 -5.506 0.711 8.598 59 M_RHB_00001 H27 H 0 -6.930 0.245 10.401 60 M_RHB_00001 H28 H 0 -6.348 1.471 11.184 61 M_RHB_00001 H29 H 0 -7.188 1.702 9.881 62 M_RHB_00001 H30 H 0 -1.174 0.508 18.199 63 M_RHB_00001 H31 H 0 -0.698 -0.165 12.637 64 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RHB_00001 O2 H30 SING 1 M_RHB_00001 C26 O3 DOUB 2 M_RHB_00001 C26 O2 SING 3 M_RHB_00001 C19 C26 SING 4 M_RHB_00001 C14 C19 SING 5 M_RHB_00001 C14 C9 SING 6 M_RHB_00001 C15 C14 DOUB 7 M_RHB_00001 C15 H1 SING 8 M_RHB_00001 C16 C17 DOUB 9 M_RHB_00001 C16 C15 SING 10 M_RHB_00001 C16 H2 SING 11 M_RHB_00001 C17 C18 SING 12 M_RHB_00001 C17 H3 SING 13 M_RHB_00001 C18 C19 DOUB 14 M_RHB_00001 C18 H4 SING 15 M_RHB_00001 C9 C2 DOUB 16 M_RHB_00001 C8 C9 SING 17 M_RHB_00001 C8 C7 SING 18 M_RHB_00001 C13 C8 DOUB 19 M_RHB_00001 C13 H5 SING 20 M_RHB_00001 C12 C13 SING 21 M_RHB_00001 C12 C11 DOUB 22 M_RHB_00001 C12 H6 SING 23 M_RHB_00001 C11 C10 SING 24 M_RHB_00001 N1 C11 SING 25 M_RHB_00001 N1 C22 SING 26 M_RHB_00001 C35 N1 SING 27 M_RHB_00001 C35 H7 SING 28 M_RHB_00001 C35 H8 SING 29 M_RHB_00001 C36 C35 SING 30 M_RHB_00001 C36 H9 SING 31 M_RHB_00001 C36 H10 SING 32 M_RHB_00001 C36 H11 SING 33 M_RHB_00001 C22 C23 SING 34 M_RHB_00001 C22 H12 SING 35 M_RHB_00001 C22 H13 SING 36 M_RHB_00001 C23 H14 SING 37 M_RHB_00001 C23 H15 SING 38 M_RHB_00001 C23 H16 SING 39 M_RHB_00001 C10 C7 DOUB 40 M_RHB_00001 C10 H17 SING 41 M_RHB_00001 C7 O1 SING 42 M_RHB_00001 O1 C1 SING 43 M_RHB_00001 C1 C6 DOUB 44 M_RHB_00001 C2 C3 SING 45 M_RHB_00001 C2 C1 SING 46 M_RHB_00001 C6 C5 SING 47 M_RHB_00001 C6 H18 SING 48 M_RHB_00001 C5 N2 DOUB 49 M_RHB_00001 C4 C5 SING 50 M_RHB_00001 C4 H19 SING 51 M_RHB_00001 C3 C4 DOUB 52 M_RHB_00001 C3 H31 SING 53 M_RHB_00001 N2 C33 SING 54 M_RHB_00001 N2 C24 SING 55 M_RHB_00001 C24 C25 SING 56 M_RHB_00001 C24 H20 SING 57 M_RHB_00001 C24 H21 SING 58 M_RHB_00001 C25 H22 SING 59 M_RHB_00001 C25 H23 SING 60 M_RHB_00001 C25 H24 SING 61 M_RHB_00001 C33 C34 SING 62 M_RHB_00001 C33 H25 SING 63 M_RHB_00001 C33 H26 SING 64 M_RHB_00001 C34 H27 SING 65 M_RHB_00001 C34 H28 SING 66 M_RHB_00001 C34 H29 SING 67 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RHB_00001 SMILES 'CCN(CC)c1ccc2c(c1)oc-3cc(=[N+](CC)CC)ccc3c2c4ccccc4C(=O)O' M_RHB_00001 SMILES_CANONICAL 'CCN(CC)c1ccc2c(c1)oc-3cc(=[N+](CC)CC)ccc3c2c4ccccc4C(=O)O' M_RHB_00001 InChI ;InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1 ; M_RHB_00001 InChIKey CVAVMIODJQHEEH-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_RHB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RI5_00001 # _pdbx_chem_comp_model.id M_RI5_00001 _pdbx_chem_comp_model.comp_id RI5 # _pdbx_chem_comp_model_reference.model_id M_RI5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CIBCUL10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RI5_00001 experiment_temperature 295.0 M_RI5_00001 publication_doi 10.1071/CH9832111 M_RI5_00001 r_factor 3.7 M_RI5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RI5_00001 C01 C 0 2.283 -1.675 7.862 1 M_RI5_00001 C02 C 0 2.205 -3.185 7.892 2 M_RI5_00001 C03 C 0 2.680 -3.900 6.890 3 M_RI5_00001 C04 C 0 1.754 -3.749 9.213 4 M_RI5_00001 C05 C 0 1.543 -5.260 9.363 5 M_RI5_00001 C06 C 0 0.531 -5.798 8.380 6 M_RI5_00001 C07 C 0 -0.782 -4.996 8.256 7 M_RI5_00001 C08 C 0 -0.802 -3.545 8.892 8 M_RI5_00001 C09 C 0 0.414 -3.287 9.817 9 M_RI5_00001 C10 C 0 0.345 -4.213 11.002 10 M_RI5_00001 O11 O 0 -0.196 -4.041 12.069 11 M_RI5_00001 O12 O 0 0.975 -5.371 10.715 12 M_RI5_00001 C13 C 0 -2.122 -3.491 9.727 13 M_RI5_00001 C14 C 0 -2.416 -4.918 10.108 14 M_RI5_00001 C15 C 0 -1.664 -5.791 9.183 15 M_RI5_00001 O16 O 0 -3.077 -5.663 9.049 16 M_RI5_00001 C17 C 0 -1.077 -7.141 9.401 17 M_RI5_00001 O18 O 0 -1.544 -8.122 9.894 18 M_RI5_00001 O19 O 0 0.154 -7.145 8.825 19 M_RI5_00001 O20 O 0 -0.747 -2.499 7.943 20 M_RI5_00001 C21 C 0 -1.273 -5.001 6.807 21 M_RI5_00001 H01 H 0 2.490 -1.429 6.838 22 M_RI5_00001 H01A H 0 1.417 -1.224 8.089 23 M_RI5_00001 H01B H 0 3.068 -1.320 8.423 24 M_RI5_00001 H03 H 0 3.035 -3.505 6.096 25 M_RI5_00001 H03A H 0 2.701 -4.922 6.983 26 M_RI5_00001 H04 H 0 2.426 -3.505 9.849 27 M_RI5_00001 H05 H 0 2.301 -5.894 9.369 28 M_RI5_00001 H06 H 0 0.964 -5.966 7.478 29 M_RI5_00001 H09 H 0 0.380 -2.317 10.125 30 M_RI5_00001 H13 H 0 -1.968 -2.917 10.518 31 M_RI5_00001 H13A H 0 -2.819 -3.121 9.165 32 M_RI5_00001 H14 H 0 -2.613 -5.186 11.042 33 M_RI5_00001 HO20 H 0 -1.295 -2.569 7.565 34 M_RI5_00001 H21 H 0 -2.199 -4.549 6.750 35 M_RI5_00001 H21A H 0 -1.318 -6.050 6.416 36 M_RI5_00001 H21B H 0 -0.636 -4.442 6.183 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RI5_00001 C01 C02 SING 1 M_RI5_00001 C01 H01 SING 2 M_RI5_00001 C01 H01A SING 3 M_RI5_00001 C01 H01B SING 4 M_RI5_00001 C02 C03 DOUB 5 M_RI5_00001 C02 C04 SING 6 M_RI5_00001 C03 H03 SING 7 M_RI5_00001 C03 H03A SING 8 M_RI5_00001 C05 C04 SING 9 M_RI5_00001 C04 C09 SING 10 M_RI5_00001 C04 H04 SING 11 M_RI5_00001 C06 C05 SING 12 M_RI5_00001 C05 O12 SING 13 M_RI5_00001 C05 H05 SING 14 M_RI5_00001 C06 O19 SING 15 M_RI5_00001 C06 C07 SING 16 M_RI5_00001 C06 H06 SING 17 M_RI5_00001 C21 C07 SING 18 M_RI5_00001 C07 C15 SING 19 M_RI5_00001 C07 C08 SING 20 M_RI5_00001 O20 C08 SING 21 M_RI5_00001 C08 C09 SING 22 M_RI5_00001 C08 C13 SING 23 M_RI5_00001 C09 C10 SING 24 M_RI5_00001 C09 H09 SING 25 M_RI5_00001 O12 C10 SING 26 M_RI5_00001 C10 O11 DOUB 27 M_RI5_00001 C14 C13 SING 28 M_RI5_00001 C13 H13 SING 29 M_RI5_00001 C13 H13A SING 30 M_RI5_00001 C15 C14 SING 31 M_RI5_00001 O16 C14 SING 32 M_RI5_00001 C14 H14 SING 33 M_RI5_00001 C17 C15 SING 34 M_RI5_00001 C15 O16 SING 35 M_RI5_00001 O19 C17 SING 36 M_RI5_00001 C17 O18 DOUB 37 M_RI5_00001 O20 HO20 SING 38 M_RI5_00001 C21 H21 SING 39 M_RI5_00001 C21 H21A SING 40 M_RI5_00001 C21 H21B SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RI5_00001 SMILES 'CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C' M_RI5_00001 SMILES_CANONICAL ;CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C ; M_RI5_00001 InChI ;InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 ; M_RI5_00001 InChIKey PIMZUZSSNYHVCU-YKWPQBAZSA-N # _pdbx_chem_comp_model_audit.model_id M_RI5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RIP_00001 # _pdbx_chem_comp_model.id M_RIP_00001 _pdbx_chem_comp_model.comp_id RIP # _pdbx_chem_comp_model_reference.model_id M_RIP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TEKMED # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RIP_00001 experiment_temperature 100.0 M_RIP_00001 publication_doi 10.1002/hlca.201200339 M_RIP_00001 r_factor 3.25 M_RIP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RIP_00001 C1 C 0 -7.979 -3.113 -5.681 1 M_RIP_00001 C2 C 0 -7.669 -3.719 -4.319 2 M_RIP_00001 C3 C 0 -6.626 -2.921 -3.551 3 M_RIP_00001 C4 C 0 -5.412 -2.670 -4.441 4 M_RIP_00001 C5 C 0 -5.863 -2.005 -5.728 5 M_RIP_00001 O1 O 0 -8.717 -4.041 -6.401 6 M_RIP_00001 O2 O 0 -8.868 -3.763 -3.558 7 M_RIP_00001 O3 O 0 -7.197 -1.678 -3.133 8 M_RIP_00001 O4 O 0 -4.454 -1.832 -3.796 9 M_RIP_00001 O5 O 0 -6.755 -2.897 -6.407 10 M_RIP_00001 H1 H 0 -8.427 -2.216 -5.577 11 M_RIP_00001 H2 H 0 -7.321 -4.629 -4.479 12 M_RIP_00001 H3 H 0 -6.349 -3.416 -2.757 13 M_RIP_00001 H4 H 0 -5.022 -3.537 -4.671 14 M_RIP_00001 H51 H 0 -5.093 -1.907 -6.354 15 M_RIP_00001 H52 H 0 -6.275 -1.110 -5.557 16 M_RIP_00001 HO1 H 0 -9.163 -3.616 -7.057 17 M_RIP_00001 HO2 H 0 -9.213 -4.509 -3.616 18 M_RIP_00001 HO3 H 0 -7.053 -1.615 -2.247 19 M_RIP_00001 HO4 H 0 -3.956 -2.342 -3.376 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RIP_00001 C1 C2 SING 1 M_RIP_00001 C1 O1 SING 2 M_RIP_00001 C1 O5 SING 3 M_RIP_00001 C1 H1 SING 4 M_RIP_00001 C2 C3 SING 5 M_RIP_00001 C2 O2 SING 6 M_RIP_00001 C2 H2 SING 7 M_RIP_00001 C3 C4 SING 8 M_RIP_00001 C3 O3 SING 9 M_RIP_00001 C3 H3 SING 10 M_RIP_00001 C4 C5 SING 11 M_RIP_00001 C4 O4 SING 12 M_RIP_00001 C4 H4 SING 13 M_RIP_00001 C5 O5 SING 14 M_RIP_00001 C5 H51 SING 15 M_RIP_00001 C5 H52 SING 16 M_RIP_00001 O1 HO1 SING 17 M_RIP_00001 O2 HO2 SING 18 M_RIP_00001 O3 HO3 SING 19 M_RIP_00001 O4 HO4 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RIP_00001 SMILES 'C1C(C(C(C(O1)O)O)O)O' M_RIP_00001 SMILES_CANONICAL 'C1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O' M_RIP_00001 InChI 'InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1' M_RIP_00001 InChIKey SRBFZHDQGSBBOR-TXICZTDVSA-N # _pdbx_chem_comp_model_audit.model_id M_RIP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RIT_00001 # _pdbx_chem_comp_model.id M_RIT_00001 _pdbx_chem_comp_model.comp_id RIT # _pdbx_chem_comp_model_reference.model_id M_RIT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YIGPIO03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RIT_00001 experiment_temperature 100.0 M_RIT_00001 publication_doi 10.1023/A:1011052932607 M_RIT_00001 r_factor 6.47 M_RIT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RIT_00001 C1 C 0 2.086 7.368 16.622 1 M_RIT_00001 C2 C 0 3.068 7.769 15.777 2 M_RIT_00001 S3 S 0 2.549 7.521 14.155 3 M_RIT_00001 C4 C 0 1.071 6.897 14.758 4 M_RIT_00001 N5 N 0 0.944 6.862 16.049 5 M_RIT_00001 C6 C 0 4.432 8.296 16.081 6 M_RIT_00001 O7 O 0 4.395 8.828 17.426 7 M_RIT_00001 C10 C 0 5.585 9.313 17.828 8 M_RIT_00001 O24 O 0 6.584 9.271 17.127 9 M_RIT_00001 N11 N 0 5.565 9.847 19.065 10 M_RIT_00001 C12 C 0 4.369 10.032 19.892 11 M_RIT_00001 C13 C 0 3.758 11.435 19.653 12 M_RIT_00001 C14 C 0 4.564 12.572 20.263 13 M_RIT_00001 C15 C 0 4.127 13.971 19.807 14 M_RIT_00001 C26 C 0 4.703 9.788 21.375 15 M_RIT_00001 C28 C 0 4.774 8.339 21.793 16 M_RIT_00001 C31 C 0 5.974 7.675 21.898 17 M_RIT_00001 C32 C 0 6.042 6.361 22.378 18 M_RIT_00001 C33 C 0 4.879 5.701 22.733 19 M_RIT_00001 C34 C 0 3.657 6.339 22.579 20 M_RIT_00001 C35 C 0 3.609 7.640 22.121 21 M_RIT_00001 O41 O 0 2.453 11.509 20.231 22 M_RIT_00001 C44 C 0 4.608 14.270 18.379 23 M_RIT_00001 C45 C 0 3.983 15.514 17.755 24 M_RIT_00001 C48 C 0 4.412 16.801 18.124 25 M_RIT_00001 C49 C 0 3.822 17.916 17.570 26 M_RIT_00001 C50 C 0 2.843 17.794 16.614 27 M_RIT_00001 C51 C 0 2.419 16.529 16.211 28 M_RIT_00001 C52 C 0 2.999 15.405 16.790 29 M_RIT_00001 N58 N 0 4.668 14.988 20.722 30 M_RIT_00001 N20 N 0 4.268 18.165 22.068 31 M_RIT_00001 C19 C 0 4.650 16.779 22.374 32 M_RIT_00001 C18 C 0 3.897 15.821 21.432 33 M_RIT_00001 O61 O 0 2.672 15.827 21.377 34 M_RIT_00001 C62 C 0 4.334 16.413 23.831 35 M_RIT_00001 C64 C 0 5.063 17.359 24.797 36 M_RIT_00001 C68 C 0 4.747 14.967 24.094 37 M_RIT_00001 C21 C 0 5.083 18.958 21.355 38 M_RIT_00001 N74 N 0 4.676 20.256 21.158 39 M_RIT_00001 C75 C 0 5.673 21.219 20.672 40 M_RIT_00001 O76 O 0 6.156 18.545 20.878 41 M_RIT_00001 C77 C 0 5.226 21.920 19.416 42 M_RIT_00001 C80 C 0 5.101 23.252 19.270 43 M_RIT_00001 S81 S 0 4.667 23.630 17.654 44 M_RIT_00001 C82 C 0 4.682 21.945 17.266 45 M_RIT_00001 N83 N 0 5.002 21.171 18.274 46 M_RIT_00001 C85 C 0 4.433 21.419 15.875 47 M_RIT_00001 C86 C 0 3.671 22.443 15.034 48 M_RIT_00001 C90 C 0 5.751 21.040 15.234 49 M_RIT_00001 C95 C 0 3.457 20.783 21.736 50 M_RIT_00001 H1 H 0 2.181 7.435 17.546 51 M_RIT_00001 H4 H 0 0.396 6.601 14.191 52 M_RIT_00001 H61 H 0 5.089 7.586 16.018 53 M_RIT_00001 H62A H 0 4.670 8.995 15.449 54 M_RIT_00001 H11 H 0 6.317 10.098 19.398 55 M_RIT_00001 H12 H 0 3.706 9.365 19.619 56 M_RIT_00001 H13 H 0 3.685 11.585 18.687 57 M_RIT_00001 H141 H 0 4.489 12.522 21.229 58 M_RIT_00001 H142 H 0 5.498 12.450 20.036 59 M_RIT_00001 H15 H 0 3.148 14.017 19.827 60 M_RIT_00001 H261 H 0 4.032 10.231 21.916 61 M_RIT_00001 H262 H 0 5.556 10.206 21.570 62 M_RIT_00001 H31 H 0 6.758 8.108 21.643 63 M_RIT_00001 H32 H 0 6.864 5.936 22.459 64 M_RIT_00001 H33 H 0 4.917 4.836 23.071 65 M_RIT_00001 H34 H 0 2.870 5.887 22.784 66 M_RIT_00001 H35 H 0 2.785 8.061 22.032 67 M_RIT_00001 HO4 H 0 1.985 10.908 19.927 68 M_RIT_00001 H441 H 0 5.572 14.380 18.391 69 M_RIT_00001 H442 H 0 4.407 13.505 17.816 70 M_RIT_00001 H48 H 0 5.097 16.901 18.743 71 M_RIT_00001 H49 H 0 4.091 18.760 17.848 72 M_RIT_00001 H50 H 0 2.465 18.555 16.235 73 M_RIT_00001 H51 H 0 1.757 16.437 15.564 74 M_RIT_00001 H52 H 0 2.717 14.561 16.521 75 M_RIT_00001 H58 H 0 5.522 15.049 20.806 76 M_RIT_00001 H20 H 0 3.514 18.470 22.348 77 M_RIT_00001 H19 H 0 5.614 16.677 22.224 78 M_RIT_00001 H62 H 0 3.369 16.496 23.975 79 M_RIT_00001 H641 H 0 4.772 18.261 24.643 80 M_RIT_00001 H642 H 0 4.863 17.110 25.703 81 M_RIT_00001 H643 H 0 6.010 17.300 24.652 82 M_RIT_00001 H681 H 0 5.684 14.862 23.912 83 M_RIT_00001 H682 H 0 4.243 14.381 23.525 84 M_RIT_00001 H683 H 0 4.573 14.747 25.014 85 M_RIT_00001 H751 H 0 6.505 20.753 20.496 86 M_RIT_00001 H752 H 0 5.841 21.879 21.361 87 M_RIT_00001 H80 H 0 5.231 23.877 19.947 88 M_RIT_00001 H85 H 0 3.882 20.611 15.947 89 M_RIT_00001 H861 H 0 3.437 22.053 14.189 90 M_RIT_00001 H862 H 0 2.872 22.705 15.498 91 M_RIT_00001 H863 H 0 4.225 23.213 14.888 92 M_RIT_00001 H901 H 0 5.593 20.707 14.349 93 M_RIT_00001 H902 H 0 6.319 21.810 15.192 94 M_RIT_00001 H903 H 0 6.178 20.358 15.761 95 M_RIT_00001 H951 H 0 3.282 21.655 21.373 96 M_RIT_00001 H952 H 0 2.725 20.197 21.527 97 M_RIT_00001 H953 H 0 3.556 20.846 22.688 98 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RIT_00001 C1 C2 DOUB 1 M_RIT_00001 C1 N5 SING 2 M_RIT_00001 C1 H1 SING 3 M_RIT_00001 C2 S3 SING 4 M_RIT_00001 C2 C6 SING 5 M_RIT_00001 S3 C4 SING 6 M_RIT_00001 C4 N5 DOUB 7 M_RIT_00001 C4 H4 SING 8 M_RIT_00001 C6 O7 SING 9 M_RIT_00001 C6 H61 SING 10 M_RIT_00001 C6 H62A SING 11 M_RIT_00001 O7 C10 SING 12 M_RIT_00001 C10 N11 SING 13 M_RIT_00001 C10 O24 DOUB 14 M_RIT_00001 N11 C12 SING 15 M_RIT_00001 N11 H11 SING 16 M_RIT_00001 C12 C13 SING 17 M_RIT_00001 C12 C26 SING 18 M_RIT_00001 C12 H12 SING 19 M_RIT_00001 C13 C14 SING 20 M_RIT_00001 C13 O41 SING 21 M_RIT_00001 C13 H13 SING 22 M_RIT_00001 C14 C15 SING 23 M_RIT_00001 C14 H141 SING 24 M_RIT_00001 C14 H142 SING 25 M_RIT_00001 C15 C44 SING 26 M_RIT_00001 C15 N58 SING 27 M_RIT_00001 C15 H15 SING 28 M_RIT_00001 C18 C19 SING 29 M_RIT_00001 C18 N58 SING 30 M_RIT_00001 C18 O61 DOUB 31 M_RIT_00001 C19 N20 SING 32 M_RIT_00001 C19 C62 SING 33 M_RIT_00001 C19 H19 SING 34 M_RIT_00001 N20 C21 SING 35 M_RIT_00001 N20 H20 SING 36 M_RIT_00001 C21 N74 SING 37 M_RIT_00001 C21 O76 DOUB 38 M_RIT_00001 C26 C28 SING 39 M_RIT_00001 C26 H261 SING 40 M_RIT_00001 C26 H262 SING 41 M_RIT_00001 C28 C31 DOUB 42 M_RIT_00001 C28 C35 SING 43 M_RIT_00001 C31 C32 SING 44 M_RIT_00001 C31 H31 SING 45 M_RIT_00001 C32 C33 DOUB 46 M_RIT_00001 C32 H32 SING 47 M_RIT_00001 C33 C34 SING 48 M_RIT_00001 C33 H33 SING 49 M_RIT_00001 C34 C35 DOUB 50 M_RIT_00001 C34 H34 SING 51 M_RIT_00001 C35 H35 SING 52 M_RIT_00001 O41 HO4 SING 53 M_RIT_00001 C44 C45 SING 54 M_RIT_00001 C44 H441 SING 55 M_RIT_00001 C44 H442 SING 56 M_RIT_00001 C45 C48 DOUB 57 M_RIT_00001 C45 C52 SING 58 M_RIT_00001 C48 C49 SING 59 M_RIT_00001 C48 H48 SING 60 M_RIT_00001 C49 C50 DOUB 61 M_RIT_00001 C49 H49 SING 62 M_RIT_00001 C50 C51 SING 63 M_RIT_00001 C50 H50 SING 64 M_RIT_00001 C51 C52 DOUB 65 M_RIT_00001 C51 H51 SING 66 M_RIT_00001 C52 H52 SING 67 M_RIT_00001 N58 H58 SING 68 M_RIT_00001 C62 C64 SING 69 M_RIT_00001 C62 C68 SING 70 M_RIT_00001 C62 H62 SING 71 M_RIT_00001 C64 H641 SING 72 M_RIT_00001 C64 H642 SING 73 M_RIT_00001 C64 H643 SING 74 M_RIT_00001 C68 H681 SING 75 M_RIT_00001 C68 H682 SING 76 M_RIT_00001 C68 H683 SING 77 M_RIT_00001 N74 C75 SING 78 M_RIT_00001 N74 C95 SING 79 M_RIT_00001 C75 C77 SING 80 M_RIT_00001 C75 H751 SING 81 M_RIT_00001 C75 H752 SING 82 M_RIT_00001 C77 C80 DOUB 83 M_RIT_00001 C77 N83 SING 84 M_RIT_00001 C80 S81 SING 85 M_RIT_00001 C80 H80 SING 86 M_RIT_00001 S81 C82 SING 87 M_RIT_00001 C82 N83 DOUB 88 M_RIT_00001 C82 C85 SING 89 M_RIT_00001 C85 C86 SING 90 M_RIT_00001 C85 C90 SING 91 M_RIT_00001 C85 H85 SING 92 M_RIT_00001 C86 H861 SING 93 M_RIT_00001 C86 H862 SING 94 M_RIT_00001 C86 H863 SING 95 M_RIT_00001 C90 H901 SING 96 M_RIT_00001 C90 H902 SING 97 M_RIT_00001 C90 H903 SING 98 M_RIT_00001 C95 H951 SING 99 M_RIT_00001 C95 H952 SING 100 M_RIT_00001 C95 H953 SING 101 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RIT_00001 SMILES ;CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OCc4cncs4)O ; M_RIT_00001 SMILES_CANONICAL ;CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O ; M_RIT_00001 InChI ;InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 ; M_RIT_00001 InChIKey NCDNCNXCDXHOMX-XGKFQTDJSA-N # _pdbx_chem_comp_model_audit.model_id M_RIT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RKE_00001 # _pdbx_chem_comp_model.id M_RKE_00001 _pdbx_chem_comp_model.comp_id RKE # _pdbx_chem_comp_model_reference.model_id M_RKE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XURCES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RKE_00001 experiment_temperature 198.0 M_RKE_00001 publication_doi '10.1002/1615-9314(20021101)25:15/17<1155::AID-JSSC1155>3.0.CO;2-M' M_RKE_00001 r_factor 2.82 M_RKE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RKE_00001 CAA C 0 3.364 1.909 6.543 1 M_RKE_00001 CAB C 0 2.369 0.953 6.515 2 M_RKE_00001 CAC C 0 3.619 2.677 5.413 3 M_RKE_00001 CAD C 0 1.601 0.800 5.373 4 M_RKE_00001 CAE C 0 2.908 2.515 4.226 5 M_RKE_00001 CAF C 0 1.861 1.584 4.261 6 M_RKE_00001 CAG C 0 3.372 2.533 1.715 7 M_RKE_00001 CAH C 0 3.275 3.273 0.402 8 M_RKE_00001 CAI C 0 2.164 4.323 0.368 9 M_RKE_00001 CAJ C 0 2.283 5.270 1.555 10 M_RKE_00001 CAK C 0 2.190 4.501 2.863 11 M_RKE_00001 CAL C 0 3.246 3.379 3.003 12 M_RKE_00001 CAM C 0 5.768 3.244 3.113 13 M_RKE_00001 NAN N 0 4.553 4.034 3.053 14 M_RKE_00001 OAO O 0 3.678 1.360 1.751 15 M_RKE_00001 CLAP CL 0 0.776 1.382 2.894 16 M_RKE_00001 HAA H 0 3.874 2.042 7.334 17 M_RKE_00001 HAB H 0 2.213 0.402 7.273 18 M_RKE_00001 HAC H 0 4.302 3.335 5.452 19 M_RKE_00001 HAD H 0 0.898 0.161 5.353 20 M_RKE_00001 HAH H 0 4.140 3.718 0.221 21 M_RKE_00001 HAHA H 0 3.117 2.617 -0.323 22 M_RKE_00001 HAI H 0 1.283 3.873 0.390 23 M_RKE_00001 HAIA H 0 2.225 4.839 -0.475 24 M_RKE_00001 HAJ H 0 1.558 5.943 1.515 25 M_RKE_00001 HAJA H 0 3.148 5.748 1.513 26 M_RKE_00001 HAK H 0 1.287 4.101 2.934 27 M_RKE_00001 HAKA H 0 2.297 5.136 3.615 28 M_RKE_00001 HAM H 0 5.693 2.583 3.833 29 M_RKE_00001 HAMA H 0 6.531 3.832 3.288 30 M_RKE_00001 HAMB H 0 5.899 2.782 2.259 31 M_RKE_00001 HNAN H 0 4.559 4.676 3.464 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RKE_00001 CAA CAB DOUB 1 M_RKE_00001 CAA CAC SING 2 M_RKE_00001 CAB CAD SING 3 M_RKE_00001 CAC CAE DOUB 4 M_RKE_00001 CAD CAF DOUB 5 M_RKE_00001 CAE CAF SING 6 M_RKE_00001 CAE CAL SING 7 M_RKE_00001 CAF CLAP SING 8 M_RKE_00001 CAG CAH SING 9 M_RKE_00001 CAG CAL SING 10 M_RKE_00001 CAG OAO DOUB 11 M_RKE_00001 CAH CAI SING 12 M_RKE_00001 CAI CAJ SING 13 M_RKE_00001 CAJ CAK SING 14 M_RKE_00001 CAK CAL SING 15 M_RKE_00001 CAL NAN SING 16 M_RKE_00001 CAM NAN SING 17 M_RKE_00001 CAA HAA SING 18 M_RKE_00001 CAB HAB SING 19 M_RKE_00001 CAC HAC SING 20 M_RKE_00001 CAD HAD SING 21 M_RKE_00001 CAH HAH SING 22 M_RKE_00001 CAH HAHA SING 23 M_RKE_00001 CAI HAI SING 24 M_RKE_00001 CAI HAIA SING 25 M_RKE_00001 CAJ HAJ SING 26 M_RKE_00001 CAJ HAJA SING 27 M_RKE_00001 CAK HAK SING 28 M_RKE_00001 CAK HAKA SING 29 M_RKE_00001 CAM HAM SING 30 M_RKE_00001 CAM HAMA SING 31 M_RKE_00001 CAM HAMB SING 32 M_RKE_00001 NAN HNAN SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RKE_00001 SMILES 'CNC1(CCCCC1=O)c2ccccc2Cl' M_RKE_00001 SMILES_CANONICAL 'CN[C@]1(CCCCC1=O)c2ccccc2Cl' M_RKE_00001 InChI ;InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1 ; M_RKE_00001 InChIKey YQEZLKZALYSWHR-CYBMUJFWSA-N # _pdbx_chem_comp_model_audit.model_id M_RKE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RKT_00001 # _pdbx_chem_comp_model.id M_RKT_00001 _pdbx_chem_comp_model.comp_id RKT # _pdbx_chem_comp_model_reference.model_id M_RKT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAYMIT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RKT_00001 experiment_temperature 150.0 M_RKT_00001 publication_doi 10.1039/b003202f M_RKT_00001 r_factor 4.85 M_RKT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RKT_00001 N5 N 0 -5.148 -2.587 20.764 1 M_RKT_00001 N6 N 0 -3.918 -0.327 21.962 2 M_RKT_00001 N7 N 0 -4.658 -4.900 24.991 3 M_RKT_00001 N8 N 0 -5.500 -4.900 22.298 4 M_RKT_00001 C19 C 0 -4.712 -2.615 22.063 5 M_RKT_00001 C20 C 0 -4.964 -1.446 20.122 6 M_RKT_00001 C21 C 0 -4.361 -0.333 20.718 7 M_RKT_00001 C22 C 0 -4.110 -1.490 22.655 8 M_RKT_00001 C23 C 0 -3.664 -1.541 24.013 9 M_RKT_00001 C24 C 0 -3.832 -2.671 24.745 10 M_RKT_00001 C25 C 0 -4.461 -3.817 24.194 11 M_RKT_00001 C26 C 0 -4.898 -3.811 22.848 12 M_RKT_00001 C27 C 0 -5.245 -5.930 24.438 13 M_RKT_00001 C28 C 0 -5.661 -5.944 23.091 14 M_RKT_00001 H20 H 0 -5.258 -1.381 19.225 15 M_RKT_00001 H21 H 0 -4.227 0.496 20.243 16 M_RKT_00001 H23 H 0 -3.253 -0.728 24.423 17 M_RKT_00001 H24 H 0 -3.566 -2.696 25.690 18 M_RKT_00001 H27 H 0 -5.337 -6.716 25.045 19 M_RKT_00001 H28 H 0 -6.134 -6.716 22.817 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RKT_00001 N5 C19 DOUB 1 M_RKT_00001 N5 C20 SING 2 M_RKT_00001 N6 C21 SING 3 M_RKT_00001 N6 C22 DOUB 4 M_RKT_00001 N7 C25 DOUB 5 M_RKT_00001 N7 C27 SING 6 M_RKT_00001 N8 C26 DOUB 7 M_RKT_00001 N8 C28 SING 8 M_RKT_00001 C19 C22 SING 9 M_RKT_00001 C19 C26 SING 10 M_RKT_00001 C20 C21 DOUB 11 M_RKT_00001 C22 C23 SING 12 M_RKT_00001 C23 C24 DOUB 13 M_RKT_00001 C24 C25 SING 14 M_RKT_00001 C25 C26 SING 15 M_RKT_00001 C27 C28 DOUB 16 M_RKT_00001 C20 H20 SING 17 M_RKT_00001 C21 H21 SING 18 M_RKT_00001 C23 H23 SING 19 M_RKT_00001 C24 H24 SING 20 M_RKT_00001 C27 H27 SING 21 M_RKT_00001 C28 H28 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RKT_00001 SMILES 'c1cc2c(c3c1nccn3)nccn2' M_RKT_00001 SMILES_CANONICAL 'c1cc2c(c3c1nccn3)nccn2' M_RKT_00001 InChI 'InChI=1S/C10H6N4/c1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9/h1-6H' M_RKT_00001 InChIKey CVSGFMWKZVZOJD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_RKT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RLT_00001 # _pdbx_chem_comp_model.id M_RLT_00001 _pdbx_chem_comp_model.comp_id RLT # _pdbx_chem_comp_model_reference.model_id M_RLT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIRCIS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RLT_00001 experiment_temperature 173.0 M_RLT_00001 publication_doi 10.1107/S1600536813029747 M_RLT_00001 r_factor 6.74 M_RLT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RLT_00001 CAA C 0 7.020 4.417 -1.116 1 M_RLT_00001 CAB C 0 2.842 -0.484 3.179 2 M_RLT_00001 CAC C 0 3.027 1.918 5.236 3 M_RLT_00001 CAD C 0 5.414 1.968 5.962 4 M_RLT_00001 OAE O 0 6.171 -3.790 7.529 5 M_RLT_00001 OAF O 0 4.527 3.864 3.477 6 M_RLT_00001 OAG O 0 3.003 -3.101 3.684 7 M_RLT_00001 OAH O 0 4.565 -4.242 5.544 8 M_RLT_00001 FAI F 0 4.576 -1.791 14.006 9 M_RLT_00001 CAJ C 0 6.063 -0.747 12.492 10 M_RLT_00001 CAK C 0 5.276 -2.990 12.121 11 M_RLT_00001 CAL C 0 6.800 -0.805 11.318 12 M_RLT_00001 CAM C 0 6.032 -3.039 10.957 13 M_RLT_00001 CAN C 0 7.547 -2.014 9.243 14 M_RLT_00001 NAO N 0 6.291 2.177 -0.301 15 M_RLT_00001 NAP N 0 5.688 1.725 0.913 16 M_RLT_00001 NAQ N 0 5.139 -0.676 6.098 17 M_RLT_00001 NAR N 0 6.703 -1.656 8.096 18 M_RLT_00001 NAS N 0 4.923 1.610 3.603 19 M_RLT_00001 OAT O 0 5.980 3.895 1.054 20 M_RLT_00001 CAU C 0 6.067 -2.553 7.360 21 M_RLT_00001 CAV C 0 4.945 2.819 3.013 22 M_RLT_00001 CAW C 0 6.432 3.453 -0.163 23 M_RLT_00001 CAX C 0 5.310 -1.839 12.856 24 M_RLT_00001 CAY C 0 6.780 -1.954 10.537 25 M_RLT_00001 CAZ C 0 4.533 -2.906 5.465 26 M_RLT_00001 CBA C 0 5.541 2.754 1.639 27 M_RLT_00001 CBB C 0 5.197 -2.039 6.269 28 M_RLT_00001 CBC C 0 4.422 -0.188 5.135 29 M_RLT_00001 CBD C 0 3.680 -2.378 4.413 30 M_RLT_00001 NBE N 0 3.693 -0.990 4.276 31 M_RLT_00001 CBF C 0 4.433 1.341 4.970 32 M_RLT_00001 HAA H 0 7.723 4.931 -0.668 33 M_RLT_00001 HAAA H 0 7.403 3.932 -1.876 34 M_RLT_00001 HAAB H 0 6.321 5.026 -1.435 35 M_RLT_00001 HAB H 0 3.206 0.364 2.848 36 M_RLT_00001 HABA H 0 2.826 -1.138 2.449 37 M_RLT_00001 HABB H 0 1.931 -0.342 3.511 38 M_RLT_00001 HAC H 0 2.453 1.748 4.460 39 M_RLT_00001 HACA H 0 2.642 1.490 6.029 40 M_RLT_00001 HACB H 0 3.094 2.885 5.387 41 M_RLT_00001 HAD H 0 6.309 1.599 5.814 42 M_RLT_00001 HADA H 0 5.125 1.769 6.878 43 M_RLT_00001 HADB H 0 5.435 2.940 5.831 44 M_RLT_00001 HOAH H 0 5.088 -4.474 6.159 45 M_RLT_00001 HAJ H 0 6.080 0.033 13.036 46 M_RLT_00001 HAK H 0 4.752 -3.733 12.398 47 M_RLT_00001 HAL H 0 7.320 -0.059 11.047 48 M_RLT_00001 HAM H 0 6.035 -3.835 10.438 49 M_RLT_00001 HAN H 0 7.902 -2.929 9.116 50 M_RLT_00001 HANA H 0 8.316 -1.393 9.290 51 M_RLT_00001 HNAR H 0 6.617 -0.805 7.888 52 M_RLT_00001 HNAS H 0 5.225 0.926 3.139 53 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RLT_00001 CAA CAW SING 1 M_RLT_00001 CAB NBE SING 2 M_RLT_00001 CAC CBF SING 3 M_RLT_00001 CAD CBF SING 4 M_RLT_00001 OAE CAU DOUB 5 M_RLT_00001 OAF CAV DOUB 6 M_RLT_00001 OAG CBD DOUB 7 M_RLT_00001 OAH CAZ SING 8 M_RLT_00001 FAI CAX SING 9 M_RLT_00001 CAJ CAL DOUB 10 M_RLT_00001 CAJ CAX SING 11 M_RLT_00001 CAK CAM SING 12 M_RLT_00001 CAK CAX DOUB 13 M_RLT_00001 CAL CAY SING 14 M_RLT_00001 CAM CAY DOUB 15 M_RLT_00001 CAN NAR SING 16 M_RLT_00001 CAN CAY SING 17 M_RLT_00001 NAO NAP SING 18 M_RLT_00001 NAO CAW DOUB 19 M_RLT_00001 NAP CBA DOUB 20 M_RLT_00001 NAQ CBB SING 21 M_RLT_00001 NAQ CBC DOUB 22 M_RLT_00001 NAR CAU SING 23 M_RLT_00001 NAS CAV SING 24 M_RLT_00001 NAS CBF SING 25 M_RLT_00001 OAT CAW SING 26 M_RLT_00001 OAT CBA SING 27 M_RLT_00001 CAU CBB SING 28 M_RLT_00001 CAV CBA SING 29 M_RLT_00001 CAZ CBB DOUB 30 M_RLT_00001 CAZ CBD SING 31 M_RLT_00001 CBC NBE SING 32 M_RLT_00001 CBC CBF SING 33 M_RLT_00001 CBD NBE SING 34 M_RLT_00001 CAA HAA SING 35 M_RLT_00001 CAA HAAA SING 36 M_RLT_00001 CAA HAAB SING 37 M_RLT_00001 CAB HAB SING 38 M_RLT_00001 CAB HABA SING 39 M_RLT_00001 CAB HABB SING 40 M_RLT_00001 CAC HAC SING 41 M_RLT_00001 CAC HACA SING 42 M_RLT_00001 CAC HACB SING 43 M_RLT_00001 CAD HAD SING 44 M_RLT_00001 CAD HADA SING 45 M_RLT_00001 CAD HADB SING 46 M_RLT_00001 OAH HOAH SING 47 M_RLT_00001 CAJ HAJ SING 48 M_RLT_00001 CAK HAK SING 49 M_RLT_00001 CAL HAL SING 50 M_RLT_00001 CAM HAM SING 51 M_RLT_00001 CAN HAN SING 52 M_RLT_00001 CAN HANA SING 53 M_RLT_00001 NAR HNAR SING 54 M_RLT_00001 NAS HNAS SING 55 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RLT_00001 SMILES 'Cc1nnc(o1)C(=O)NC(C)(C)c2nc(c(c(=O)n2C)O)C(=O)NCc3ccc(cc3)F' M_RLT_00001 SMILES_CANONICAL 'Cc1nnc(o1)C(=O)NC(C)(C)c2nc(c(c(=O)n2C)O)C(=O)NCc3ccc(cc3)F' M_RLT_00001 InChI ;InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) ; M_RLT_00001 InChIKey CZFFBEXEKNGXKS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_RLT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RMN_00001 # _pdbx_chem_comp_model.id M_RMN_00001 _pdbx_chem_comp_model.comp_id RMN # _pdbx_chem_comp_model_reference.model_id M_RMN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BOBQUG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RMN_00001 experiment_temperature 100.0 M_RMN_00001 publication_doi 10.1021/ja4103887 M_RMN_00001 r_factor 2.7 M_RMN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RMN_00001 C1 C 0 5.804 1.633 4.444 1 M_RMN_00001 C2 C 0 7.066 2.141 4.150 2 M_RMN_00001 C3 C 0 7.338 2.658 2.892 3 M_RMN_00001 C4 C 0 6.353 2.647 1.911 4 M_RMN_00001 C5 C 0 5.103 2.125 2.194 5 M_RMN_00001 C6 C 0 4.824 1.619 3.457 6 M_RMN_00001 C7 C 0 5.507 1.042 5.812 7 M_RMN_00001 C10 C 0 6.004 1.945 6.949 8 M_RMN_00001 O8 O 0 6.040 -0.264 5.968 9 M_RMN_00001 O11 O 0 6.730 1.543 7.830 10 M_RMN_00001 O12 O 0 5.537 3.181 6.865 11 M_RMN_00001 H2 H 0 7.744 2.135 4.816 12 M_RMN_00001 H3 H 0 8.196 3.020 2.701 13 M_RMN_00001 H4 H 0 6.537 2.998 1.047 14 M_RMN_00001 H5 H 0 4.433 2.111 1.521 15 M_RMN_00001 H6 H 0 3.963 1.265 3.646 16 M_RMN_00001 H7 H 0 4.513 0.972 5.898 17 M_RMN_00001 HO8 H 0 6.904 -0.152 6.223 18 M_RMN_00001 HO2 H 0 5.863 3.719 7.561 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RMN_00001 C1 C2 DOUB 1 M_RMN_00001 C1 C6 SING 2 M_RMN_00001 C1 C7 SING 3 M_RMN_00001 C2 C3 SING 4 M_RMN_00001 C2 H2 SING 5 M_RMN_00001 C3 C4 DOUB 6 M_RMN_00001 C3 H3 SING 7 M_RMN_00001 C4 C5 SING 8 M_RMN_00001 C4 H4 SING 9 M_RMN_00001 C5 C6 DOUB 10 M_RMN_00001 C5 H5 SING 11 M_RMN_00001 C6 H6 SING 12 M_RMN_00001 C7 C10 SING 13 M_RMN_00001 C7 O8 SING 14 M_RMN_00001 C7 H7 SING 15 M_RMN_00001 C10 O11 DOUB 16 M_RMN_00001 C10 O12 SING 17 M_RMN_00001 O8 HO8 SING 18 M_RMN_00001 O12 HO2 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RMN_00001 SMILES 'c1ccc(cc1)C(C(=O)O)O' M_RMN_00001 SMILES_CANONICAL 'c1ccc(cc1)[C@H](C(=O)O)O' M_RMN_00001 InChI 'InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1' M_RMN_00001 InChIKey IWYDHOAUDWTVEP-SSDOTTSWSA-N # _pdbx_chem_comp_model_audit.model_id M_RMN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RN1_00001 # _pdbx_chem_comp_model.id M_RN1_00001 _pdbx_chem_comp_model.comp_id RN1 # _pdbx_chem_comp_model_reference.model_id M_RN1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CEXWEJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RN1_00001 experiment_temperature 296.0 M_RN1_00001 publication_doi 10.1016/j.molstruc.2013.04.018 M_RN1_00001 r_factor 5.49 M_RN1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RN1_00001 C01 C 0 2.952 0.142 4.317 1 M_RN1_00001 C02 C 0 2.963 -0.347 3.013 2 M_RN1_00001 C03 C 0 3.438 0.431 2.011 3 M_RN1_00001 C04 C 0 3.944 1.733 2.247 4 M_RN1_00001 C05 C 0 3.932 2.214 3.575 5 M_RN1_00001 C06 C 0 3.420 1.391 4.598 6 M_RN1_00001 C07 C 0 4.440 2.552 1.214 7 M_RN1_00001 C08 C 0 4.910 3.793 1.497 8 M_RN1_00001 C09 C 0 4.898 4.305 2.801 9 M_RN1_00001 C10 C 0 4.417 3.530 3.813 10 M_RN1_00001 O11 O 0 4.361 3.917 5.130 11 M_RN1_00001 C12 C 0 4.718 5.262 5.434 12 M_RN1_00001 C13 C 0 4.552 5.464 6.920 13 M_RN1_00001 C14 C 0 5.031 6.826 7.309 14 M_RN1_00001 O15 O 0 3.184 5.304 7.298 15 M_RN1_00001 O16 O 0 5.132 7.005 8.712 16 M_RN1_00001 H1 H 0 2.621 -0.390 5.003 17 M_RN1_00001 H2 H 0 2.647 -1.202 2.831 18 M_RN1_00001 H3 H 0 3.431 0.101 1.143 19 M_RN1_00001 H4 H 0 3.400 1.703 5.474 20 M_RN1_00001 H5 H 0 4.446 2.242 0.338 21 M_RN1_00001 H6 H 0 5.248 4.318 0.809 22 M_RN1_00001 H7 H 0 5.213 5.162 2.974 23 M_RN1_00001 H8 H 0 4.146 5.878 4.950 24 M_RN1_00001 H9 H 0 5.638 5.430 5.177 25 M_RN1_00001 H10 H 0 5.090 4.794 7.392 26 M_RN1_00001 H11 H 0 5.901 6.980 6.908 27 M_RN1_00001 H12 H 0 4.420 7.489 6.951 28 M_RN1_00001 H13 H 0 3.053 4.341 7.413 29 M_RN1_00001 H14 H 0 5.915 6.456 9.090 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RN1_00001 C02 C01 DOUB 1 M_RN1_00001 C02 C03 SING 2 M_RN1_00001 C01 C06 SING 3 M_RN1_00001 C03 C04 DOUB 4 M_RN1_00001 C06 C05 DOUB 5 M_RN1_00001 C04 C05 SING 6 M_RN1_00001 C04 C07 SING 7 M_RN1_00001 C05 C10 SING 8 M_RN1_00001 C07 C08 DOUB 9 M_RN1_00001 C10 O11 SING 10 M_RN1_00001 C10 C09 DOUB 11 M_RN1_00001 C08 C09 SING 12 M_RN1_00001 O11 C12 SING 13 M_RN1_00001 C14 O16 SING 14 M_RN1_00001 C14 C13 SING 15 M_RN1_00001 C12 C13 SING 16 M_RN1_00001 O15 C13 SING 17 M_RN1_00001 C01 H1 SING 18 M_RN1_00001 C02 H2 SING 19 M_RN1_00001 C03 H3 SING 20 M_RN1_00001 C06 H4 SING 21 M_RN1_00001 C07 H5 SING 22 M_RN1_00001 C08 H6 SING 23 M_RN1_00001 C09 H7 SING 24 M_RN1_00001 C12 H8 SING 25 M_RN1_00001 C12 H9 SING 26 M_RN1_00001 C13 H10 SING 27 M_RN1_00001 C14 H11 SING 28 M_RN1_00001 C14 H12 SING 29 M_RN1_00001 O15 H13 SING 30 M_RN1_00001 O16 H14 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RN1_00001 SMILES 'c1ccc2c(c1)cccc2OCC(CO)O' M_RN1_00001 SMILES_CANONICAL 'c1ccc2c(c1)cccc2OC[C@@H](CO)O' M_RN1_00001 InChI ;InChI=1S/C13H14O3/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14-15H,8-9H2/t11-/m1/s1 ; M_RN1_00001 InChIKey BYNNMWGWFIGTIC-LLVKDONJSA-N # _pdbx_chem_comp_model_audit.model_id M_RN1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RNT_00001 # _pdbx_chem_comp_model.id M_RNT_00001 _pdbx_chem_comp_model.comp_id RNT # _pdbx_chem_comp_model_reference.model_id M_RNT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PIYXOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RNT_00001 experiment_temperature 150.0 M_RNT_00001 publication_doi 10.1107/S1600536808024586 M_RNT_00001 r_factor 2.72 M_RNT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RNT_00001 C1 C 0 4.194 2.543 9.081 1 M_RNT_00001 C2 C 0 3.428 2.724 7.794 2 M_RNT_00001 C3 C 0 3.711 4.073 7.122 3 M_RNT_00001 C4 C 0 2.912 4.256 5.827 4 M_RNT_00001 C5 C 0 3.346 5.489 5.025 5 M_RNT_00001 C6 C 0 2.525 5.635 3.759 6 M_RNT_00001 O1 O 0 5.598 2.651 8.854 7 M_RNT_00001 O2 O 0 3.788 1.653 6.908 8 M_RNT_00001 O3 O 0 3.370 5.097 8.058 9 M_RNT_00001 O4 O 0 1.516 4.396 6.128 10 M_RNT_00001 O5 O 0 4.712 5.309 4.621 11 M_RNT_00001 H11 H 0 3.872 3.233 9.703 12 M_RNT_00001 H12 H 0 3.995 1.656 9.486 13 M_RNT_00001 H2 H 0 2.479 2.675 8.035 14 M_RNT_00001 H3 H 0 4.668 4.135 6.907 15 M_RNT_00001 H4 H 0 3.054 3.485 5.254 16 M_RNT_00001 H5 H 0 3.242 6.282 5.588 17 M_RNT_00001 H61 H 0 2.792 6.399 3.226 18 M_RNT_00001 H62 H 0 1.556 5.720 3.942 19 M_RNT_00001 H63 H 0 2.637 4.831 3.208 20 M_RNT_00001 HO1 H 0 5.893 2.687 9.672 21 M_RNT_00001 HO2 H 0 3.129 1.448 6.370 22 M_RNT_00001 HO3 H 0 3.911 5.766 7.945 23 M_RNT_00001 HO4 H 0 1.322 3.591 6.253 24 M_RNT_00001 HO5 H 0 5.273 5.745 5.079 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RNT_00001 C1 C2 SING 1 M_RNT_00001 C1 O1 SING 2 M_RNT_00001 C1 H11 SING 3 M_RNT_00001 C1 H12 SING 4 M_RNT_00001 C2 C3 SING 5 M_RNT_00001 C2 O2 SING 6 M_RNT_00001 C2 H2 SING 7 M_RNT_00001 C3 C4 SING 8 M_RNT_00001 C3 O3 SING 9 M_RNT_00001 C3 H3 SING 10 M_RNT_00001 C4 C5 SING 11 M_RNT_00001 C4 O4 SING 12 M_RNT_00001 C4 H4 SING 13 M_RNT_00001 C5 C6 SING 14 M_RNT_00001 C5 O5 SING 15 M_RNT_00001 C5 H5 SING 16 M_RNT_00001 C6 H61 SING 17 M_RNT_00001 C6 H62 SING 18 M_RNT_00001 C6 H63 SING 19 M_RNT_00001 O1 HO1 SING 20 M_RNT_00001 O2 HO2 SING 21 M_RNT_00001 O3 HO3 SING 22 M_RNT_00001 O4 HO4 SING 23 M_RNT_00001 O5 HO5 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RNT_00001 SMILES 'CC(C(C(C(CO)O)O)O)O' M_RNT_00001 SMILES_CANONICAL 'C[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O' M_RNT_00001 InChI 'InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1' M_RNT_00001 InChIKey SKCKOFZKJLZSFA-BXKVDMCESA-N # _pdbx_chem_comp_model_audit.model_id M_RNT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ROF_00001 # _pdbx_chem_comp_model.id M_ROF_00001 _pdbx_chem_comp_model.comp_id ROF # _pdbx_chem_comp_model_reference.model_id M_ROF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEDWOM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ROF_00001 experiment_temperature 100.0 M_ROF_00001 publication_doi 10.1016/j.molstruc.2012.10.005 M_ROF_00001 r_factor 4.8 M_ROF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ROF_00001 O24 O 0 -1.020 16.206 8.525 1 M_ROF_00001 C23 C 0 -0.966 18.375 15.460 2 M_ROF_00001 C22 C 0 0.432 18.669 15.032 3 M_ROF_00001 C21 C 0 -0.131 17.287 14.846 4 M_ROF_00001 C8 C 0 -1.485 15.100 8.777 5 M_ROF_00001 C9 C 0 -1.990 14.738 10.127 6 M_ROF_00001 C10 C 0 -2.967 13.779 10.326 7 M_ROF_00001 C11 C 0 -3.498 13.580 11.596 8 M_ROF_00001 C12 C 0 -3.038 14.317 12.662 9 M_ROF_00001 O15 O 0 -3.495 14.229 13.977 10 M_ROF_00001 C16 C 0 -4.351 13.231 14.351 11 M_ROF_00001 F18 F 0 -3.861 12.029 14.009 12 M_ROF_00001 F17 F 0 -5.540 13.350 13.696 13 M_ROF_00001 C13 C 0 -2.020 15.276 12.478 14 M_ROF_00001 O19 O 0 -1.627 15.943 13.601 15 M_ROF_00001 C20 C 0 -0.479 16.804 13.480 16 M_ROF_00001 C14 C 0 -1.515 15.487 11.212 17 M_ROF_00001 N7 N 0 -1.580 14.142 7.808 18 M_ROF_00001 C6 C 0 -1.353 14.459 6.463 19 M_ROF_00001 C5 C 0 -2.143 15.389 5.768 20 M_ROF_00001 CL26 CL 0 -3.477 16.150 6.572 21 M_ROF_00001 C4 C 0 -1.888 15.686 4.455 22 M_ROF_00001 N3 N 0 -0.891 15.125 3.761 23 M_ROF_00001 C2 C 0 -0.132 14.225 4.402 24 M_ROF_00001 C1 C 0 -0.319 13.882 5.729 25 M_ROF_00001 CL25 CL 0 0.772 12.776 6.478 26 M_ROF_00001 H231 H 0 -1.150 18.320 16.433 27 M_ROF_00001 H232 H 0 -1.704 18.752 14.918 28 M_ROF_00001 H221 H 0 1.113 18.799 15.740 29 M_ROF_00001 H222 H 0 0.559 19.228 14.226 30 M_ROF_00001 H21 H 0 0.209 16.590 15.477 31 M_ROF_00001 H10 H 0 -3.276 13.257 9.596 32 M_ROF_00001 H11 H 0 -4.180 12.932 11.728 33 M_ROF_00001 H16 H 0 -4.502 13.269 15.340 34 M_ROF_00001 H201 H 0 0.282 16.306 13.089 35 M_ROF_00001 H202 H 0 -0.688 17.570 12.889 36 M_ROF_00001 H14 H 0 -0.842 16.144 11.076 37 M_ROF_00001 HN7 H 0 -1.788 13.315 8.032 38 M_ROF_00001 H4 H 0 -2.444 16.321 4.018 39 M_ROF_00001 H2 H 0 0.571 13.802 3.921 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ROF_00001 O24 C8 DOUB 1 M_ROF_00001 C23 C22 SING 2 M_ROF_00001 C23 C21 SING 3 M_ROF_00001 C23 H231 SING 4 M_ROF_00001 C23 H232 SING 5 M_ROF_00001 C22 C21 SING 6 M_ROF_00001 C22 H221 SING 7 M_ROF_00001 C22 H222 SING 8 M_ROF_00001 C21 C20 SING 9 M_ROF_00001 C21 H21 SING 10 M_ROF_00001 C8 C9 SING 11 M_ROF_00001 C8 N7 SING 12 M_ROF_00001 C9 C10 DOUB 13 M_ROF_00001 C9 C14 SING 14 M_ROF_00001 C10 C11 SING 15 M_ROF_00001 C10 H10 SING 16 M_ROF_00001 C11 C12 DOUB 17 M_ROF_00001 C11 H11 SING 18 M_ROF_00001 C12 O15 SING 19 M_ROF_00001 C12 C13 SING 20 M_ROF_00001 O15 C16 SING 21 M_ROF_00001 C16 F18 SING 22 M_ROF_00001 C16 F17 SING 23 M_ROF_00001 C16 H16 SING 24 M_ROF_00001 C13 O19 SING 25 M_ROF_00001 C13 C14 DOUB 26 M_ROF_00001 O19 C20 SING 27 M_ROF_00001 C20 H201 SING 28 M_ROF_00001 C20 H202 SING 29 M_ROF_00001 C14 H14 SING 30 M_ROF_00001 N7 C6 SING 31 M_ROF_00001 N7 HN7 SING 32 M_ROF_00001 C6 C5 DOUB 33 M_ROF_00001 C6 C1 SING 34 M_ROF_00001 C5 CL26 SING 35 M_ROF_00001 C5 C4 SING 36 M_ROF_00001 C4 N3 DOUB 37 M_ROF_00001 C4 H4 SING 38 M_ROF_00001 N3 C2 SING 39 M_ROF_00001 C2 C1 DOUB 40 M_ROF_00001 C2 H2 SING 41 M_ROF_00001 C1 CL25 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ROF_00001 SMILES 'c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F' M_ROF_00001 SMILES_CANONICAL 'c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F' M_ROF_00001 InChI ;InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) ; M_ROF_00001 InChIKey MNDBXUUTURYVHR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ROF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ROP_00001 # _pdbx_chem_comp_model.id M_ROP_00001 _pdbx_chem_comp_model.comp_id ROP # _pdbx_chem_comp_model_reference.model_id M_ROP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MOXSIC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ROP_00001 experiment_temperature 193.0 M_ROP_00001 publication_doi 10.1021/cg8005019 M_ROP_00001 r_factor 5.34 M_ROP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ROP_00001 CA C 0 1.831 0.011 4.780 1 M_ROP_00001 CB C 0 3.105 -0.576 5.198 2 M_ROP_00001 CG C 0 3.002 -1.873 5.951 3 M_ROP_00001 OD1 O 0 1.908 -2.285 6.358 4 M_ROP_00001 ND2 N 0 4.119 -2.544 6.174 5 M_ROP_00001 HCA1 H 0 1.385 -0.592 4.147 6 M_ROP_00001 HCA2 H 0 1.995 0.874 4.347 7 M_ROP_00001 HCA3 H 0 1.259 0.144 5.565 8 M_ROP_00001 HCB1 H 0 3.579 0.080 5.769 9 M_ROP_00001 HCB2 H 0 3.660 -0.724 4.391 10 M_ROP_00001 HND1 H 0 4.886 -2.233 5.876 11 M_ROP_00001 HND2 H 0 4.096 -3.302 6.620 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ROP_00001 CA CB SING 1 M_ROP_00001 CA HCA1 SING 2 M_ROP_00001 CA HCA2 SING 3 M_ROP_00001 CA HCA3 SING 4 M_ROP_00001 CB CG SING 5 M_ROP_00001 CB HCB1 SING 6 M_ROP_00001 CB HCB2 SING 7 M_ROP_00001 CG OD1 DOUB 8 M_ROP_00001 CG ND2 SING 9 M_ROP_00001 ND2 HND1 SING 10 M_ROP_00001 ND2 HND2 SING 11 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ROP_00001 SMILES 'CCC(=O)N' M_ROP_00001 SMILES_CANONICAL 'CCC(=O)N' M_ROP_00001 InChI 'InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)' M_ROP_00001 InChIKey QLNJFJADRCOGBJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ROP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ROX_00001 # _pdbx_chem_comp_model.id M_ROX_00001 _pdbx_chem_comp_model.comp_id ROX # _pdbx_chem_comp_model_reference.model_id M_ROX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KAHWAT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ROX_00001 experiment_temperature 100.0 M_ROX_00001 publication_doi 10.1107/S0108768110026480 M_ROX_00001 r_factor 1.68 M_ROX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ROX_00001 C10 C 0 6.365 3.664 15.167 1 M_ROX_00001 C11 C 0 6.496 5.200 15.057 2 M_ROX_00001 C12 C 0 5.267 6.025 15.529 3 M_ROX_00001 C13 C 0 5.757 7.484 15.743 4 M_ROX_00001 O2 O 0 6.368 7.567 17.064 5 M_ROX_00001 C2 C 0 8.087 8.037 18.616 6 M_ROX_00001 C3 C 0 9.159 6.983 18.995 7 M_ROX_00001 C4 C 0 8.532 5.573 19.021 8 M_ROX_00001 C5 C 0 9.624 4.464 18.972 9 M_ROX_00001 C6 C 0 9.656 3.742 17.593 10 M_ROX_00001 C7 C 0 8.427 2.829 17.484 11 M_ROX_00001 C8 C 0 8.222 2.099 16.145 12 M_ROX_00001 C9 C 0 7.737 3.007 15.034 13 M_ROX_00001 N2 N 0 8.346 3.256 13.938 14 M_ROX_00001 C1 C 0 7.682 7.799 17.174 15 M_ROX_00001 O1 O 0 8.457 7.841 16.244 16 M_ROX_00001 O3 O 0 9.721 7.242 20.284 17 M_ROX_00001 O7 O 0 9.417 3.452 19.971 18 M_ROX_00001 C34 C 0 5.362 3.049 14.180 19 M_ROX_00001 C33 C 0 7.195 0.970 16.352 20 M_ROX_00001 C35 C 0 4.572 5.479 16.767 21 M_ROX_00001 O11 O 0 6.700 5.602 13.700 22 M_ROX_00001 O12 O 0 4.300 6.038 14.477 23 M_ROX_00001 C36 C 0 4.679 8.556 15.694 24 M_ROX_00001 C30 C 0 8.510 9.508 18.738 25 M_ROX_00001 C32 C 0 10.955 2.950 17.448 26 M_ROX_00001 O10 O 0 9.549 4.724 16.565 27 M_ROX_00001 C22 C 0 10.298 3.474 21.049 28 M_ROX_00001 C23 C 0 9.724 2.593 22.166 29 M_ROX_00001 C24 C 0 10.775 2.476 23.281 30 M_ROX_00001 C25 C 0 12.119 2.011 22.712 31 M_ROX_00001 C26 C 0 12.559 2.940 21.591 32 M_ROX_00001 O9 O 0 11.537 2.963 20.583 33 M_ROX_00001 N1 N 0 10.288 1.661 24.421 34 M_ROX_00001 C27 C 0 13.831 2.470 20.917 35 M_ROX_00001 O8 O 0 8.535 3.226 22.608 36 M_ROX_00001 C28 C 0 11.108 1.897 25.612 37 M_ROX_00001 C14 C 0 10.876 8.067 20.291 38 M_ROX_00001 C15 C 0 11.106 8.561 21.713 39 M_ROX_00001 C16 C 0 11.747 7.517 22.642 40 M_ROX_00001 C17 C 0 13.004 6.996 21.930 41 M_ROX_00001 C18 C 0 12.646 6.431 20.554 42 M_ROX_00001 O4 O 0 12.013 7.436 19.746 43 M_ROX_00001 O5 O 0 10.923 6.363 22.826 44 M_ROX_00001 O6 O 0 13.642 5.990 22.702 45 M_ROX_00001 C20 C 0 9.674 6.569 23.459 46 M_ROX_00001 C29 C 0 10.215 0.222 24.139 47 M_ROX_00001 C21 C 0 13.865 5.991 19.769 48 M_ROX_00001 C37 C 0 5.273 9.960 15.738 49 M_ROX_00001 C31 C 0 7.555 5.398 20.183 50 M_ROX_00001 C19 C 0 12.120 8.142 23.985 51 M_ROX_00001 C38 C 0 10.338 3.322 12.848 52 M_ROX_00001 C39 C 0 12.170 4.357 13.930 53 M_ROX_00001 C40 C 0 12.624 5.686 14.478 54 M_ROX_00001 C41 C 0 12.241 7.267 16.171 55 M_ROX_00001 O13 O 0 9.624 2.623 13.840 56 M_ROX_00001 O14 O 0 10.897 4.518 13.325 57 M_ROX_00001 O15 O 0 11.911 5.986 15.656 58 M_ROX_00001 H10 H 0 6.015 3.457 16.185 59 M_ROX_00001 H11 H 0 7.351 5.499 15.676 60 M_ROX_00001 H13 H 0 6.504 7.748 14.983 61 M_ROX_00001 H2 H 0 7.206 7.842 19.237 62 M_ROX_00001 H3 H 0 9.954 7.035 18.239 63 M_ROX_00001 H4 H 0 7.977 5.496 18.078 64 M_ROX_00001 H5 H 0 10.624 4.888 19.135 65 M_ROX_00001 H71 H 0 8.491 2.074 18.273 66 M_ROX_00001 H72 H 0 7.532 3.404 17.737 67 M_ROX_00001 H8 H 0 9.170 1.637 15.847 68 M_ROX_00001 H341 H 0 4.356 3.438 14.367 69 M_ROX_00001 H342 H 0 5.649 3.257 13.145 70 M_ROX_00001 H343 H 0 5.404 1.962 14.279 71 M_ROX_00001 H331 H 0 7.022 0.490 15.385 72 M_ROX_00001 H332 H 0 6.266 1.399 16.736 73 M_ROX_00001 H333 H 0 7.610 0.279 17.092 74 M_ROX_00001 H351 H 0 5.269 5.369 17.602 75 M_ROX_00001 H352 H 0 3.850 6.225 17.112 76 M_ROX_00001 H353 H 0 4.127 4.518 16.493 77 M_ROX_00001 HO11 H 0 7.635 5.805 13.559 78 M_ROX_00001 HO12 H 0 4.883 6.139 13.718 79 M_ROX_00001 H361 H 0 3.935 8.450 16.489 80 M_ROX_00001 H362 H 0 4.127 8.443 14.756 81 M_ROX_00001 H301 H 0 8.697 9.707 19.797 82 M_ROX_00001 H302 H 0 9.404 9.752 18.157 83 M_ROX_00001 H303 H 0 7.624 10.085 18.461 84 M_ROX_00001 H321 H 0 11.836 3.595 17.497 85 M_ROX_00001 H322 H 0 10.982 2.499 16.453 86 M_ROX_00001 H323 H 0 11.070 2.183 18.219 87 M_ROX_00001 HO10 H 0 10.429 5.079 16.410 88 M_ROX_00001 H22 H 0 10.440 4.504 21.409 89 M_ROX_00001 H23 H 0 9.518 1.621 21.697 90 M_ROX_00001 H24 H 0 10.904 3.480 23.712 91 M_ROX_00001 H251 H 0 12.866 1.952 23.507 92 M_ROX_00001 H252 H 0 12.047 1.007 22.285 93 M_ROX_00001 H26 H 0 12.596 3.955 22.010 94 M_ROX_00001 H271 H 0 14.072 3.081 20.043 95 M_ROX_00001 H272 H 0 13.655 1.449 20.567 96 M_ROX_00001 H273 H 0 14.715 2.533 21.557 97 M_ROX_00001 HO8 H 0 8.226 2.808 23.416 98 M_ROX_00001 H281 H 0 11.333 2.952 25.772 99 M_ROX_00001 H282 H 0 10.689 1.335 26.446 100 M_ROX_00001 H283 H 0 12.096 1.445 25.511 101 M_ROX_00001 H14 H 0 10.637 8.869 19.576 102 M_ROX_00001 H151 H 0 10.158 8.899 22.141 103 M_ROX_00001 H152 H 0 11.763 9.435 21.696 104 M_ROX_00001 H17 H 0 13.645 7.871 21.761 105 M_ROX_00001 H18 H 0 11.946 5.594 20.669 106 M_ROX_00001 HO6 H 0 14.531 6.262 22.953 107 M_ROX_00001 H201 H 0 9.774 6.909 24.494 108 M_ROX_00001 H202 H 0 9.000 7.163 22.832 109 M_ROX_00001 H203 H 0 9.198 5.586 23.521 110 M_ROX_00001 H291 H 0 9.681 -0.245 24.967 111 M_ROX_00001 H292 H 0 11.200 -0.235 24.047 112 M_ROX_00001 H293 H 0 9.618 0.058 23.242 113 M_ROX_00001 H211 H 0 14.387 5.282 20.417 114 M_ROX_00001 H212 H 0 13.611 5.531 18.810 115 M_ROX_00001 H213 H 0 14.566 6.803 19.553 116 M_ROX_00001 H371 H 0 6.062 10.101 14.994 117 M_ROX_00001 H372 H 0 5.773 10.134 16.696 118 M_ROX_00001 H373 H 0 4.498 10.708 15.550 119 M_ROX_00001 H311 H 0 7.047 4.430 20.208 120 M_ROX_00001 H312 H 0 8.031 5.472 21.164 121 M_ROX_00001 H313 H 0 6.785 6.172 20.114 122 M_ROX_00001 H191 H 0 12.348 7.369 24.724 123 M_ROX_00001 H192 H 0 11.243 8.637 24.410 124 M_ROX_00001 H193 H 0 12.928 8.857 23.806 125 M_ROX_00001 H381 H 0 9.670 3.586 12.033 126 M_ROX_00001 H382 H 0 11.111 2.601 12.594 127 M_ROX_00001 H391 H 0 12.872 4.127 13.120 128 M_ROX_00001 H392 H 0 12.194 3.588 14.710 129 M_ROX_00001 H401 H 0 13.715 5.667 14.579 130 M_ROX_00001 H402 H 0 12.443 6.535 13.808 131 M_ROX_00001 H411 H 0 11.785 7.500 17.138 132 M_ROX_00001 H412 H 0 11.850 8.019 15.479 133 M_ROX_00001 H413 H 0 13.327 7.369 16.070 134 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ROX_00001 C10 C11 SING 1 M_ROX_00001 C10 C9 SING 2 M_ROX_00001 C10 C34 SING 3 M_ROX_00001 C10 H10 SING 4 M_ROX_00001 C11 C12 SING 5 M_ROX_00001 C11 O11 SING 6 M_ROX_00001 C11 H11 SING 7 M_ROX_00001 C12 C13 SING 8 M_ROX_00001 C12 C35 SING 9 M_ROX_00001 C12 O12 SING 10 M_ROX_00001 C13 O2 SING 11 M_ROX_00001 C13 C36 SING 12 M_ROX_00001 C13 H13 SING 13 M_ROX_00001 O2 C1 SING 14 M_ROX_00001 C2 C3 SING 15 M_ROX_00001 C2 C1 SING 16 M_ROX_00001 C2 C30 SING 17 M_ROX_00001 C2 H2 SING 18 M_ROX_00001 C3 C4 SING 19 M_ROX_00001 C3 O3 SING 20 M_ROX_00001 C3 H3 SING 21 M_ROX_00001 C4 C5 SING 22 M_ROX_00001 C4 C31 SING 23 M_ROX_00001 C4 H4 SING 24 M_ROX_00001 C5 C6 SING 25 M_ROX_00001 C5 O7 SING 26 M_ROX_00001 C5 H5 SING 27 M_ROX_00001 C6 C7 SING 28 M_ROX_00001 C6 C32 SING 29 M_ROX_00001 C6 O10 SING 30 M_ROX_00001 C7 C8 SING 31 M_ROX_00001 C7 H71 SING 32 M_ROX_00001 C7 H72 SING 33 M_ROX_00001 C8 C9 SING 34 M_ROX_00001 C8 C33 SING 35 M_ROX_00001 C8 H8 SING 36 M_ROX_00001 C9 N2 DOUB 37 M_ROX_00001 N2 O13 SING 38 M_ROX_00001 C1 O1 DOUB 39 M_ROX_00001 O3 C14 SING 40 M_ROX_00001 O7 C22 SING 41 M_ROX_00001 C34 H341 SING 42 M_ROX_00001 C34 H342 SING 43 M_ROX_00001 C34 H343 SING 44 M_ROX_00001 C33 H331 SING 45 M_ROX_00001 C33 H332 SING 46 M_ROX_00001 C33 H333 SING 47 M_ROX_00001 C35 H351 SING 48 M_ROX_00001 C35 H352 SING 49 M_ROX_00001 C35 H353 SING 50 M_ROX_00001 O11 HO11 SING 51 M_ROX_00001 O12 HO12 SING 52 M_ROX_00001 C36 C37 SING 53 M_ROX_00001 C36 H361 SING 54 M_ROX_00001 C36 H362 SING 55 M_ROX_00001 C30 H301 SING 56 M_ROX_00001 C30 H302 SING 57 M_ROX_00001 C30 H303 SING 58 M_ROX_00001 C32 H321 SING 59 M_ROX_00001 C32 H322 SING 60 M_ROX_00001 C32 H323 SING 61 M_ROX_00001 O10 HO10 SING 62 M_ROX_00001 C22 C23 SING 63 M_ROX_00001 C22 O9 SING 64 M_ROX_00001 C22 H22 SING 65 M_ROX_00001 C23 C24 SING 66 M_ROX_00001 C23 O8 SING 67 M_ROX_00001 C23 H23 SING 68 M_ROX_00001 C24 C25 SING 69 M_ROX_00001 C24 N1 SING 70 M_ROX_00001 C24 H24 SING 71 M_ROX_00001 C25 C26 SING 72 M_ROX_00001 C25 H251 SING 73 M_ROX_00001 C25 H252 SING 74 M_ROX_00001 C26 O9 SING 75 M_ROX_00001 C26 C27 SING 76 M_ROX_00001 C26 H26 SING 77 M_ROX_00001 N1 C28 SING 78 M_ROX_00001 N1 C29 SING 79 M_ROX_00001 C27 H271 SING 80 M_ROX_00001 C27 H272 SING 81 M_ROX_00001 C27 H273 SING 82 M_ROX_00001 O8 HO8 SING 83 M_ROX_00001 C28 H281 SING 84 M_ROX_00001 C28 H282 SING 85 M_ROX_00001 C28 H283 SING 86 M_ROX_00001 C14 C15 SING 87 M_ROX_00001 C14 O4 SING 88 M_ROX_00001 C14 H14 SING 89 M_ROX_00001 C15 C16 SING 90 M_ROX_00001 C15 H151 SING 91 M_ROX_00001 C15 H152 SING 92 M_ROX_00001 C16 C17 SING 93 M_ROX_00001 C16 O5 SING 94 M_ROX_00001 C16 C19 SING 95 M_ROX_00001 C17 C18 SING 96 M_ROX_00001 C17 O6 SING 97 M_ROX_00001 C17 H17 SING 98 M_ROX_00001 C18 O4 SING 99 M_ROX_00001 C18 C21 SING 100 M_ROX_00001 C18 H18 SING 101 M_ROX_00001 O5 C20 SING 102 M_ROX_00001 O6 HO6 SING 103 M_ROX_00001 C20 H201 SING 104 M_ROX_00001 C20 H202 SING 105 M_ROX_00001 C20 H203 SING 106 M_ROX_00001 C29 H291 SING 107 M_ROX_00001 C29 H292 SING 108 M_ROX_00001 C29 H293 SING 109 M_ROX_00001 C21 H211 SING 110 M_ROX_00001 C21 H212 SING 111 M_ROX_00001 C21 H213 SING 112 M_ROX_00001 C37 H371 SING 113 M_ROX_00001 C37 H372 SING 114 M_ROX_00001 C37 H373 SING 115 M_ROX_00001 C31 H311 SING 116 M_ROX_00001 C31 H312 SING 117 M_ROX_00001 C31 H313 SING 118 M_ROX_00001 C19 H191 SING 119 M_ROX_00001 C19 H192 SING 120 M_ROX_00001 C19 H193 SING 121 M_ROX_00001 C38 O13 SING 122 M_ROX_00001 C38 O14 SING 123 M_ROX_00001 C38 H381 SING 124 M_ROX_00001 C38 H382 SING 125 M_ROX_00001 C39 C40 SING 126 M_ROX_00001 C39 O14 SING 127 M_ROX_00001 C39 H391 SING 128 M_ROX_00001 C39 H392 SING 129 M_ROX_00001 C40 O15 SING 130 M_ROX_00001 C40 H401 SING 131 M_ROX_00001 C40 H402 SING 132 M_ROX_00001 C41 O15 SING 133 M_ROX_00001 C41 H411 SING 134 M_ROX_00001 C41 H412 SING 135 M_ROX_00001 C41 H413 SING 136 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ROX_00001 SMILES ;CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O ; M_ROX_00001 SMILES_CANONICAL ;CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O ; M_ROX_00001 InChI ;InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 ; M_ROX_00001 InChIKey RXZBMPWDPOLZGW-XMRMVWPWSA-N # _pdbx_chem_comp_model_audit.model_id M_ROX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RPT_00001 # _pdbx_chem_comp_model.id M_RPT_00001 _pdbx_chem_comp_model.comp_id RPT # _pdbx_chem_comp_model_reference.model_id M_RPT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MAFLAI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RPT_00001 experiment_temperature 113.0 M_RPT_00001 publication_doi None M_RPT_00001 r_factor 6.31 M_RPT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RPT_00001 C1 C 0 -7.302 -11.853 -1.186 1 M_RPT_00001 C2 C 0 -6.986 -12.222 -2.481 2 M_RPT_00001 C3 C 0 -5.795 -12.926 -2.761 3 M_RPT_00001 C4 C 0 -4.948 -13.267 -1.688 4 M_RPT_00001 C5 C 0 -4.339 -13.081 0.750 5 M_RPT_00001 C6 C 0 -4.654 -12.483 1.982 6 M_RPT_00001 C7 C 0 -5.791 -11.777 2.274 7 M_RPT_00001 C8 C 0 -6.724 -11.628 1.214 8 M_RPT_00001 C9 C 0 -6.418 -12.143 -0.119 9 M_RPT_00001 C10 C 0 -5.223 -12.864 -0.377 10 M_RPT_00001 C11 C 0 -3.093 -13.712 0.908 11 M_RPT_00001 C12 C 0 -2.637 -13.467 2.355 12 M_RPT_00001 C13 C 0 -2.498 -14.726 3.185 13 M_RPT_00001 C14 C 0 -6.054 -11.153 3.606 14 M_RPT_00001 C15 C 0 -8.723 -12.521 -4.174 15 M_RPT_00001 C16 C 0 -9.597 -11.812 -5.167 16 M_RPT_00001 C17 C 0 -9.143 -10.888 -6.025 17 M_RPT_00001 C18 C 0 -7.766 -10.465 -6.220 18 M_RPT_00001 C19 C 0 -7.387 -9.411 -6.939 19 M_RPT_00001 C20 C 0 -5.948 -9.034 -7.183 20 M_RPT_00001 C21 C 0 -5.204 -8.810 -5.856 21 M_RPT_00001 C22 C 0 -3.695 -8.552 -5.993 22 M_RPT_00001 C23 C 0 -3.002 -8.336 -4.622 23 M_RPT_00001 C24 C 0 -3.125 -9.505 -3.618 24 M_RPT_00001 C25 C 0 -2.307 -9.187 -2.368 25 M_RPT_00001 C26 C 0 -2.680 -10.028 -1.129 26 M_RPT_00001 C27 C 0 -1.600 -9.930 -0.041 27 M_RPT_00001 C28 C 0 -1.910 -10.783 1.157 28 M_RPT_00001 C29 C 0 -1.155 -11.817 1.458 29 M_RPT_00001 C30 C 0 -11.031 -12.242 -5.157 30 M_RPT_00001 C31 C 0 -5.273 -10.120 -8.024 31 M_RPT_00001 C32 C 0 -3.370 -7.401 -6.944 32 M_RPT_00001 C33 C 0 -2.718 -10.835 -4.244 33 M_RPT_00001 C34 C 0 -4.042 -9.577 -0.617 34 M_RPT_00001 C35 C 0 -0.087 -8.363 -2.804 35 M_RPT_00001 C36 C 0 1.328 -8.807 -2.980 36 M_RPT_00001 C37 C 0 -0.270 -8.226 0.949 37 M_RPT_00001 C38 C 0 -4.335 -14.586 -10.336 38 M_RPT_00001 C39 C 0 -6.122 -14.019 -8.687 39 M_RPT_00001 C40 C 0 -6.509 -14.037 -7.232 40 M_RPT_00001 C41 C 0 -4.192 -13.912 -6.555 41 M_RPT_00001 C42 C 0 -3.778 -13.890 -8.009 42 M_RPT_00001 C43 C 0 -5.312 -13.258 -4.110 43 M_RPT_00001 C44 C 0 -3.018 -15.321 -10.576 44 M_RPT_00001 C45 C 0 -5.342 -15.272 -11.268 45 M_RPT_00001 C46 C 0 -3.080 -15.615 -12.111 46 M_RPT_00001 C47 C 0 -4.506 -15.449 -12.543 47 M_RPT_00001 N1 N 0 -7.860 -11.738 -3.496 48 M_RPT_00001 N2 N 0 -6.059 -13.164 -5.138 49 M_RPT_00001 N3 N 0 -5.521 -13.350 -6.407 50 M_RPT_00001 N4 N 0 -4.769 -14.630 -8.875 51 M_RPT_00001 O1 O 0 -8.460 -11.188 -0.962 52 M_RPT_00001 O2 O 0 -7.835 -11.022 1.413 53 M_RPT_00001 O3 O 0 -3.686 -12.653 2.941 54 M_RPT_00001 O4 O 0 -2.371 -14.359 0.125 55 M_RPT_00001 O5 O 0 -1.407 -12.775 2.431 56 M_RPT_00001 O6 O 0 -1.492 -8.545 0.308 57 M_RPT_00001 O7 O 0 -0.903 -9.415 -2.667 58 M_RPT_00001 O8 O 0 -0.461 -7.214 -2.791 59 M_RPT_00001 O9 O 0 -3.503 -7.128 -3.994 60 M_RPT_00001 O10 O 0 -5.827 -7.726 -5.116 61 M_RPT_00001 O11 O 0 -8.826 -13.731 -3.971 62 M_RPT_00001 O12 O 0 -3.800 -13.944 -2.016 63 M_RPT_00001 H131 H 0 -2.226 -14.488 4.096 64 M_RPT_00001 H132 H 0 -1.821 -15.310 2.784 65 M_RPT_00001 H133 H 0 -3.358 -15.196 3.214 66 M_RPT_00001 H141 H 0 -5.237 -10.720 3.931 67 M_RPT_00001 H142 H 0 -6.331 -11.847 4.242 68 M_RPT_00001 H143 H 0 -6.766 -10.485 3.520 69 M_RPT_00001 H17 H 0 -9.795 -10.461 -6.569 70 M_RPT_00001 H18 H 0 -7.086 -10.979 -5.801 71 M_RPT_00001 H19 H 0 -8.063 -8.864 -7.322 72 M_RPT_00001 H20 H 0 -5.930 -8.178 -7.703 73 M_RPT_00001 H21 H 0 -5.313 -9.641 -5.311 74 M_RPT_00001 H22 H 0 -3.295 -9.378 -6.392 75 M_RPT_00001 H23 H 0 -2.027 -8.198 -4.799 76 M_RPT_00001 H24 H 0 -4.084 -9.576 -3.345 77 M_RPT_00001 H25 H 0 -2.432 -8.219 -2.145 78 M_RPT_00001 H26 H 0 -2.753 -10.985 -1.412 79 M_RPT_00001 H27 H 0 -0.728 -10.230 -0.429 80 M_RPT_00001 H28 H 0 -2.660 -10.572 1.703 81 M_RPT_00001 H29 H 0 -0.352 -11.918 0.959 82 M_RPT_00001 H301 H 0 -11.518 -11.772 -5.865 83 M_RPT_00001 H302 H 0 -11.430 -12.027 -4.288 84 M_RPT_00001 H303 H 0 -11.083 -13.209 -5.310 85 M_RPT_00001 H311 H 0 -5.837 -10.333 -8.797 86 M_RPT_00001 H312 H 0 -5.150 -10.926 -7.480 87 M_RPT_00001 H313 H 0 -4.400 -9.799 -8.335 88 M_RPT_00001 H321 H 0 -3.884 -6.608 -6.683 89 M_RPT_00001 H322 H 0 -3.605 -7.658 -7.859 90 M_RPT_00001 H323 H 0 -2.412 -7.200 -6.897 91 M_RPT_00001 H331 H 0 -3.403 -11.118 -4.884 92 M_RPT_00001 H332 H 0 -1.861 -10.728 -4.707 93 M_RPT_00001 H333 H 0 -2.629 -11.513 -3.542 94 M_RPT_00001 H341 H 0 -3.999 -8.633 -0.361 95 M_RPT_00001 H342 H 0 -4.293 -10.115 0.163 96 M_RPT_00001 H343 H 0 -4.712 -9.694 -1.323 97 M_RPT_00001 H361 H 0 1.901 -8.026 -3.122 98 M_RPT_00001 H362 H 0 1.390 -9.402 -3.756 99 M_RPT_00001 H363 H 0 1.622 -9.287 -2.177 100 M_RPT_00001 H371 H 0 -0.123 -7.257 0.909 101 M_RPT_00001 H372 H 0 -0.308 -8.512 1.886 102 M_RPT_00001 H373 H 0 0.468 -8.686 0.496 103 M_RPT_00001 H38 H 0 -4.231 -13.632 -10.617 104 M_RPT_00001 H391 H 0 -6.113 -13.086 -9.015 105 M_RPT_00001 H392 H 0 -6.791 -14.526 -9.213 106 M_RPT_00001 H401 H 0 -6.594 -14.974 -6.927 107 M_RPT_00001 H402 H 0 -7.389 -13.598 -7.121 108 M_RPT_00001 H411 H 0 -4.186 -14.844 -6.220 109 M_RPT_00001 H412 H 0 -3.547 -13.387 -6.017 110 M_RPT_00001 H421 H 0 -3.710 -12.952 -8.318 111 M_RPT_00001 H422 H 0 -2.886 -14.308 -8.104 112 M_RPT_00001 H43 H 0 -4.414 -13.551 -4.219 113 M_RPT_00001 H441 H 0 -2.972 -16.158 -10.050 114 M_RPT_00001 H442 H 0 -2.241 -14.751 -10.349 115 M_RPT_00001 H451 H 0 -5.636 -16.145 -10.904 116 M_RPT_00001 H452 H 0 -6.134 -14.700 -11.430 117 M_RPT_00001 H461 H 0 -2.498 -14.984 -12.603 118 M_RPT_00001 H462 H 0 -2.773 -16.538 -12.294 119 M_RPT_00001 H471 H 0 -4.598 -14.654 -13.128 120 M_RPT_00001 H472 H 0 -4.809 -16.245 -13.045 121 M_RPT_00001 HN1 H 0 -7.888 -10.932 -3.599 122 M_RPT_00001 HO1 H 0 -8.489 -10.940 -0.160 123 M_RPT_00001 HO2 H 0 -7.777 -10.232 1.134 124 M_RPT_00001 HO9 H 0 -4.314 -7.028 -4.188 125 M_RPT_00001 H10 H 0 -6.126 -7.156 -5.655 126 M_RPT_00001 H12 H 0 -3.400 -14.174 -1.314 127 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RPT_00001 C1 C2 DOUB 1 M_RPT_00001 C1 C9 SING 2 M_RPT_00001 C1 O1 SING 3 M_RPT_00001 C2 C3 SING 4 M_RPT_00001 C2 N1 SING 5 M_RPT_00001 C3 C4 DOUB 6 M_RPT_00001 C3 C43 SING 7 M_RPT_00001 C4 C10 SING 8 M_RPT_00001 C4 O12 SING 9 M_RPT_00001 C5 C6 DOUB 10 M_RPT_00001 C5 C10 SING 11 M_RPT_00001 C5 C11 SING 12 M_RPT_00001 C6 C7 SING 13 M_RPT_00001 C6 O3 SING 14 M_RPT_00001 C7 C8 DOUB 15 M_RPT_00001 C7 C14 SING 16 M_RPT_00001 C8 C9 SING 17 M_RPT_00001 C8 O2 SING 18 M_RPT_00001 C9 C10 DOUB 19 M_RPT_00001 C11 C12 SING 20 M_RPT_00001 C11 O4 DOUB 21 M_RPT_00001 C12 C13 SING 22 M_RPT_00001 C12 O3 SING 23 M_RPT_00001 C12 O5 SING 24 M_RPT_00001 C13 H131 SING 25 M_RPT_00001 C13 H132 SING 26 M_RPT_00001 C13 H133 SING 27 M_RPT_00001 C14 H141 SING 28 M_RPT_00001 C14 H142 SING 29 M_RPT_00001 C14 H143 SING 30 M_RPT_00001 C15 C16 SING 31 M_RPT_00001 C15 N1 SING 32 M_RPT_00001 C15 O11 DOUB 33 M_RPT_00001 C16 C17 DOUB 34 M_RPT_00001 C16 C30 SING 35 M_RPT_00001 C17 C18 SING 36 M_RPT_00001 C17 H17 SING 37 M_RPT_00001 C18 C19 DOUB 38 M_RPT_00001 C18 H18 SING 39 M_RPT_00001 C19 C20 SING 40 M_RPT_00001 C19 H19 SING 41 M_RPT_00001 C20 C21 SING 42 M_RPT_00001 C20 C31 SING 43 M_RPT_00001 C20 H20 SING 44 M_RPT_00001 C21 C22 SING 45 M_RPT_00001 C21 O10 SING 46 M_RPT_00001 C21 H21 SING 47 M_RPT_00001 C22 C23 SING 48 M_RPT_00001 C22 C32 SING 49 M_RPT_00001 C22 H22 SING 50 M_RPT_00001 C23 C24 SING 51 M_RPT_00001 C23 O9 SING 52 M_RPT_00001 C23 H23 SING 53 M_RPT_00001 C24 C25 SING 54 M_RPT_00001 C24 C33 SING 55 M_RPT_00001 C24 H24 SING 56 M_RPT_00001 C25 C26 SING 57 M_RPT_00001 C25 O7 SING 58 M_RPT_00001 C25 H25 SING 59 M_RPT_00001 C26 C27 SING 60 M_RPT_00001 C26 C34 SING 61 M_RPT_00001 C26 H26 SING 62 M_RPT_00001 C27 C28 SING 63 M_RPT_00001 C27 O6 SING 64 M_RPT_00001 C27 H27 SING 65 M_RPT_00001 C28 C29 DOUB 66 M_RPT_00001 C28 H28 SING 67 M_RPT_00001 C29 O5 SING 68 M_RPT_00001 C29 H29 SING 69 M_RPT_00001 C30 H301 SING 70 M_RPT_00001 C30 H302 SING 71 M_RPT_00001 C30 H303 SING 72 M_RPT_00001 C31 H311 SING 73 M_RPT_00001 C31 H312 SING 74 M_RPT_00001 C31 H313 SING 75 M_RPT_00001 C32 H321 SING 76 M_RPT_00001 C32 H322 SING 77 M_RPT_00001 C32 H323 SING 78 M_RPT_00001 C33 H331 SING 79 M_RPT_00001 C33 H332 SING 80 M_RPT_00001 C33 H333 SING 81 M_RPT_00001 C34 H341 SING 82 M_RPT_00001 C34 H342 SING 83 M_RPT_00001 C34 H343 SING 84 M_RPT_00001 C35 C36 SING 85 M_RPT_00001 C35 O7 SING 86 M_RPT_00001 C35 O8 DOUB 87 M_RPT_00001 C36 H361 SING 88 M_RPT_00001 C36 H362 SING 89 M_RPT_00001 C36 H363 SING 90 M_RPT_00001 C37 O6 SING 91 M_RPT_00001 C37 H371 SING 92 M_RPT_00001 C37 H372 SING 93 M_RPT_00001 C37 H373 SING 94 M_RPT_00001 C38 C44 SING 95 M_RPT_00001 C38 C45 SING 96 M_RPT_00001 C38 N4 SING 97 M_RPT_00001 C38 H38 SING 98 M_RPT_00001 C39 C40 SING 99 M_RPT_00001 C39 N4 SING 100 M_RPT_00001 C39 H391 SING 101 M_RPT_00001 C39 H392 SING 102 M_RPT_00001 C40 N3 SING 103 M_RPT_00001 C40 H401 SING 104 M_RPT_00001 C40 H402 SING 105 M_RPT_00001 C41 C42 SING 106 M_RPT_00001 C41 N3 SING 107 M_RPT_00001 C41 H411 SING 108 M_RPT_00001 C41 H412 SING 109 M_RPT_00001 C42 N4 SING 110 M_RPT_00001 C42 H421 SING 111 M_RPT_00001 C42 H422 SING 112 M_RPT_00001 C43 N2 DOUB 113 M_RPT_00001 C43 H43 SING 114 M_RPT_00001 C44 C46 SING 115 M_RPT_00001 C44 H441 SING 116 M_RPT_00001 C44 H442 SING 117 M_RPT_00001 C45 C47 SING 118 M_RPT_00001 C45 H451 SING 119 M_RPT_00001 C45 H452 SING 120 M_RPT_00001 C46 C47 SING 121 M_RPT_00001 C46 H461 SING 122 M_RPT_00001 C46 H462 SING 123 M_RPT_00001 C47 H471 SING 124 M_RPT_00001 C47 H472 SING 125 M_RPT_00001 N1 HN1 SING 126 M_RPT_00001 N2 N3 SING 127 M_RPT_00001 O1 HO1 SING 128 M_RPT_00001 O2 HO2 SING 129 M_RPT_00001 O9 HO9 SING 130 M_RPT_00001 O10 H10 SING 131 M_RPT_00001 O12 H12 SING 132 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RPT_00001 SMILES ;Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc(c2O)c(c3O)C=NN5CCN(CC5)C6CCCC6)C)C)O)C)O)C)OC(=O)C)C)OC)C)O ; M_RPT_00001 SMILES_CANONICAL ;Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)Nc(c2O)c(c3O)/C=N/N5CCN(CC5)C6CCCC6)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O ; M_RPT_00001 InChI ;InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 ; M_RPT_00001 InChIKey WDZCUPBHRAEYDL-GZAUEHORSA-N # _pdbx_chem_comp_model_audit.model_id M_RPT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RRC_00001 # _pdbx_chem_comp_model.id M_RRC_00001 _pdbx_chem_comp_model.comp_id RRC # _pdbx_chem_comp_model_reference.model_id M_RRC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BAHHAU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RRC_00001 experiment_temperature 220.0 M_RRC_00001 publication_doi '10.1016/S0957-4166(01)00471-2' M_RRC_00001 r_factor 3.72 M_RRC_00001 all_atoms_have_sites Y M_RRC_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RRC_00001 OAP O 0 2.917 2.750 4.108 1 M_RRC_00001 CAQ C 0 2.133 3.397 5.102 2 M_RRC_00001 CAR C 0 2.210 4.899 4.913 3 M_RRC_00001 CAK C 0 3.583 5.461 5.228 4 M_RRC_00001 CAI C 0 3.786 5.650 6.714 5 M_RRC_00001 NAS N 0 1.759 5.188 3.564 6 M_RRC_00001 CAT C 0 1.322 6.415 3.187 7 M_RRC_00001 NAU N 0 0.925 6.548 1.909 8 M_RRC_00001 CAV C 0 0.471 7.797 1.674 9 M_RRC_00001 NAW N 0 -0.069 8.263 0.501 10 M_RRC_00001 CAZ C 0 -0.306 7.474 -0.712 11 M_RRC_00001 CAY C 0 -1.655 6.821 -0.643 12 M_RRC_00001 CBA C 0 -0.141 8.296 -1.967 13 M_RRC_00001 CAX C 0 -0.431 9.561 0.753 14 M_RRC_00001 CAN C 0 0.433 8.852 2.557 15 M_RRC_00001 NAO N 0 -0.152 9.970 1.964 16 M_RRC_00001 NAL N 0 1.337 7.360 4.156 17 M_RRC_00001 CAM C 0 0.913 8.603 3.859 18 M_RRC_00001 NAJ N 0 0.958 9.539 4.812 19 M_RRC_00001 CAD C 0 1.316 9.249 6.192 20 M_RRC_00001 CAE C 0 2.679 9.711 6.630 21 M_RRC_00001 CAG C 0 2.828 10.265 7.890 22 M_RRC_00001 CAH C 0 4.068 10.677 8.356 23 M_RRC_00001 CAF C 0 5.163 10.538 7.572 24 M_RRC_00001 CAC C 0 5.043 9.994 6.320 25 M_RRC_00001 CAB C 0 3.804 9.574 5.844 26 M_RRC_00001 HAP H 0 2.556 1.976 3.939 27 M_RRC_00001 HAQ1 H 0 1.182 3.097 5.021 28 M_RRC_00001 HAQ2 H 0 2.481 3.154 6.010 29 M_RRC_00001 HAR H 0 1.615 5.365 5.569 30 M_RRC_00001 HAK1 H 0 3.682 6.345 4.773 31 M_RRC_00001 HAK2 H 0 4.277 4.828 4.884 32 M_RRC_00001 HAI1 H 0 3.694 4.768 7.179 33 M_RRC_00001 HAI2 H 0 3.099 6.285 7.067 34 M_RRC_00001 HAI3 H 0 4.700 6.020 6.882 35 M_RRC_00001 HAS H 0 1.773 4.452 2.887 36 M_RRC_00001 HAZ H 0 0.389 6.755 -0.758 37 M_RRC_00001 HAY1 H 0 -2.370 7.417 -0.591 38 M_RRC_00001 HAY2 H 0 -1.698 6.221 0.151 39 M_RRC_00001 HAY3 H 0 -1.810 6.288 -1.477 40 M_RRC_00001 HBA1 H 0 -0.308 7.722 -2.768 41 M_RRC_00001 HBA2 H 0 -0.791 9.054 -1.958 42 M_RRC_00001 HBA3 H 0 0.793 8.658 -2.008 43 M_RRC_00001 HAX H 0 -0.873 10.147 0.072 44 M_RRC_00001 HAJ H 0 0.736 10.483 4.564 45 M_RRC_00001 HAD1 H 0 1.275 8.258 6.320 46 M_RRC_00001 HAD2 H 0 0.640 9.689 6.783 47 M_RRC_00001 HAG H 0 2.023 10.370 8.476 48 M_RRC_00001 HAH H 0 4.151 11.076 9.268 49 M_RRC_00001 HAF H 0 6.059 10.828 7.908 50 M_RRC_00001 HAC H 0 5.852 9.896 5.740 51 M_RRC_00001 HAB H 0 3.728 9.177 4.929 52 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RRC_00001 OAP CAQ SING 1 M_RRC_00001 OAP HAP SING 2 M_RRC_00001 CAQ CAR SING 3 M_RRC_00001 CAQ HAQ1 SING 4 M_RRC_00001 CAQ HAQ2 SING 5 M_RRC_00001 CAR CAK SING 6 M_RRC_00001 CAR NAS SING 7 M_RRC_00001 CAR HAR SING 8 M_RRC_00001 CAK CAI SING 9 M_RRC_00001 CAK HAK1 SING 10 M_RRC_00001 CAK HAK2 SING 11 M_RRC_00001 CAI HAI1 SING 12 M_RRC_00001 CAI HAI2 SING 13 M_RRC_00001 CAI HAI3 SING 14 M_RRC_00001 NAS CAT SING 15 M_RRC_00001 NAS HAS SING 16 M_RRC_00001 CAT NAU DOUB 17 M_RRC_00001 CAT NAL SING 18 M_RRC_00001 NAU CAV SING 19 M_RRC_00001 CAV NAW SING 20 M_RRC_00001 CAV CAN DOUB 21 M_RRC_00001 NAW CAZ SING 22 M_RRC_00001 NAW CAX SING 23 M_RRC_00001 CAZ CAY SING 24 M_RRC_00001 CAZ CBA SING 25 M_RRC_00001 CAZ HAZ SING 26 M_RRC_00001 CAY HAY1 SING 27 M_RRC_00001 CAY HAY2 SING 28 M_RRC_00001 CAY HAY3 SING 29 M_RRC_00001 CBA HBA1 SING 30 M_RRC_00001 CBA HBA2 SING 31 M_RRC_00001 CBA HBA3 SING 32 M_RRC_00001 CAX NAO DOUB 33 M_RRC_00001 CAX HAX SING 34 M_RRC_00001 CAN NAO SING 35 M_RRC_00001 CAN CAM SING 36 M_RRC_00001 NAL CAM DOUB 37 M_RRC_00001 CAM NAJ SING 38 M_RRC_00001 NAJ CAD SING 39 M_RRC_00001 NAJ HAJ SING 40 M_RRC_00001 CAD CAE SING 41 M_RRC_00001 CAD HAD1 SING 42 M_RRC_00001 CAD HAD2 SING 43 M_RRC_00001 CAE CAG DOUB 44 M_RRC_00001 CAE CAB SING 45 M_RRC_00001 CAG CAH SING 46 M_RRC_00001 CAG HAG SING 47 M_RRC_00001 CAH CAF DOUB 48 M_RRC_00001 CAH HAH SING 49 M_RRC_00001 CAF CAC SING 50 M_RRC_00001 CAF HAF SING 51 M_RRC_00001 CAC CAB DOUB 52 M_RRC_00001 CAC HAC SING 53 M_RRC_00001 CAB HAB SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RRC_00001 SMILES 'CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3' M_RRC_00001 SMILES_CANONICAL 'CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3' M_RRC_00001 InChI ;InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 ; M_RRC_00001 InChIKey BTIHMVBBUGXLCJ-OAHLLOKOSA-N # _pdbx_chem_comp_model_audit.model_id M_RRC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_RUT_00001 # _pdbx_chem_comp_model.id M_RUT_00001 _pdbx_chem_comp_model.comp_id RUT # _pdbx_chem_comp_model_reference.model_id M_RUT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KESFOD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RUT_00001 experiment_temperature 283.0 M_RUT_00001 publication_doi None M_RUT_00001 r_factor 9.5 M_RUT_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RUT_00001 O1 O 0 2.429 18.378 8.613 1 M_RUT_00001 C1 C 0 3.095 19.224 7.751 2 M_RUT_00001 C2 C 0 3.035 20.569 7.910 3 M_RUT_00001 O2 O 0 3.766 21.403 7.128 4 M_RUT_00001 C3 C 0 2.302 21.130 9.049 5 M_RUT_00001 O3 O 0 2.293 22.379 9.276 6 M_RUT_00001 C4 C 0 0.743 20.605 11.003 7 M_RUT_00001 O4 O 0 0.753 21.969 11.248 8 M_RUT_00001 C5 C 0 0.071 19.709 11.775 9 M_RUT_00001 C6 C 0 0.194 18.326 11.421 10 M_RUT_00001 O5 O 0 -0.584 17.399 12.103 11 M_RUT_00001 C7 C 0 0.950 17.767 10.365 12 M_RUT_00001 C8 C 0 1.693 18.830 9.709 13 M_RUT_00001 C9 C 0 1.548 20.195 9.857 14 M_RUT_00001 C10 C 0 3.950 18.323 6.839 15 M_RUT_00001 C11 C 0 4.152 17.032 7.120 16 M_RUT_00001 C12 C 0 4.965 16.280 6.298 17 M_RUT_00001 O6 O 0 5.240 15.012 6.562 18 M_RUT_00001 C13 C 0 5.518 16.796 5.195 19 M_RUT_00001 O7 O 0 6.299 15.969 4.377 20 M_RUT_00001 C14 C 0 5.294 18.073 4.878 21 M_RUT_00001 C15 C 0 4.499 18.957 5.624 22 M_RUT_00001 C16 C 0 2.911 22.233 6.269 23 M_RUT_00001 C17 C 0 3.620 23.586 6.223 24 M_RUT_00001 O8 O 0 3.412 24.191 7.531 25 M_RUT_00001 C18 C 0 2.836 24.423 5.112 26 M_RUT_00001 O9 O 0 3.505 25.648 5.033 27 M_RUT_00001 C19 C 0 2.847 23.690 3.890 28 M_RUT_00001 O10 O 0 2.116 24.378 2.888 29 M_RUT_00001 C20 C 0 2.226 22.264 4.013 30 M_RUT_00001 C21 C 0 2.359 21.465 2.740 31 M_RUT_00001 O11 O 0 2.992 21.564 5.011 32 M_RUT_00001 C22 C 0 2.089 19.177 2.134 33 M_RUT_00001 O12 O 0 1.676 20.221 2.996 34 M_RUT_00001 C23 C 0 1.332 17.930 2.585 35 M_RUT_00001 O13 O 0 1.871 16.799 1.914 36 M_RUT_00001 C24 C 0 -0.153 18.057 2.300 37 M_RUT_00001 O14 O 0 -0.833 16.841 2.628 38 M_RUT_00001 C25 C 0 -0.430 18.531 0.847 39 M_RUT_00001 O15 O 0 -1.776 18.875 0.721 40 M_RUT_00001 C26 C 0 0.521 19.754 0.498 41 M_RUT_00001 C27 C 0 0.472 19.900 -1.085 42 M_RUT_00001 O16 O 0 1.877 19.459 0.782 43 M_RUT_00001 HO4 H 0 1.299 22.403 10.603 44 M_RUT_00001 H5 H 0 -0.528 20.026 12.615 45 M_RUT_00001 HO5 H 0 -0.403 16.528 11.770 46 M_RUT_00001 H7 H 0 0.972 16.723 10.091 47 M_RUT_00001 H11 H 0 3.683 16.582 7.983 48 M_RUT_00001 HO6 H 0 5.812 14.665 5.887 49 M_RUT_00001 HO7 H 0 6.622 16.469 3.637 50 M_RUT_00001 H2 H 0 5.759 18.455 3.981 51 M_RUT_00001 H1 H 0 4.311 19.983 5.342 52 M_RUT_00001 H16 H 0 1.883 22.323 6.652 53 M_RUT_00001 H17 H 0 4.683 23.483 5.960 54 M_RUT_00001 HO8 H 0 3.026 23.552 8.119 55 M_RUT_00001 H18 H 0 1.803 24.566 5.461 56 M_RUT_00001 HO9 H 0 3.084 26.198 4.383 57 M_RUT_00001 H19 H 0 3.887 23.565 3.556 58 M_RUT_00001 H10 H 0 2.134 23.876 2.081 59 M_RUT_00001 H20 H 0 1.168 22.345 4.304 60 M_RUT_00001 H211 H 0 1.887 21.997 1.901 61 M_RUT_00001 H212 H 0 3.418 21.282 2.509 62 M_RUT_00001 H22 H 0 3.160 18.987 2.297 63 M_RUT_00001 H23 H 0 1.469 17.817 3.671 64 M_RUT_00001 H13 H 0 1.407 16.017 2.188 65 M_RUT_00001 H24 H 0 -0.537 18.847 2.962 66 M_RUT_00001 H14 H 0 -1.760 16.937 2.445 67 M_RUT_00001 H25 H 0 -0.180 17.706 0.164 68 M_RUT_00001 H15 H 0 -1.947 19.165 -0.167 69 M_RUT_00001 H26 H 0 0.164 20.674 0.983 70 M_RUT_00001 H271 H 0 -0.563 20.094 -1.404 71 M_RUT_00001 H272 H 0 0.830 18.970 -1.550 72 M_RUT_00001 H273 H 0 1.114 20.737 -1.397 73 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RUT_00001 O1 C1 SING 1 M_RUT_00001 O1 C8 SING 2 M_RUT_00001 C1 C2 DOUB 3 M_RUT_00001 C1 C10 SING 4 M_RUT_00001 C2 O2 SING 5 M_RUT_00001 C2 C3 SING 6 M_RUT_00001 O2 C16 SING 7 M_RUT_00001 C3 O3 DOUB 8 M_RUT_00001 C3 C9 SING 9 M_RUT_00001 C4 O4 SING 10 M_RUT_00001 C4 C5 DOUB 11 M_RUT_00001 C4 C9 SING 12 M_RUT_00001 O4 HO4 SING 13 M_RUT_00001 C5 C6 SING 14 M_RUT_00001 C5 H5 SING 15 M_RUT_00001 C6 O5 SING 16 M_RUT_00001 C6 C7 DOUB 17 M_RUT_00001 O5 HO5 SING 18 M_RUT_00001 C7 C8 SING 19 M_RUT_00001 C7 H7 SING 20 M_RUT_00001 C8 C9 DOUB 21 M_RUT_00001 C10 C11 DOUB 22 M_RUT_00001 C10 C15 SING 23 M_RUT_00001 C11 C12 SING 24 M_RUT_00001 C11 H11 SING 25 M_RUT_00001 C12 O6 SING 26 M_RUT_00001 C12 C13 DOUB 27 M_RUT_00001 O6 HO6 SING 28 M_RUT_00001 C13 O7 SING 29 M_RUT_00001 C13 C14 SING 30 M_RUT_00001 O7 HO7 SING 31 M_RUT_00001 C14 C15 DOUB 32 M_RUT_00001 C14 H2 SING 33 M_RUT_00001 C15 H1 SING 34 M_RUT_00001 C16 C17 SING 35 M_RUT_00001 C16 O11 SING 36 M_RUT_00001 C16 H16 SING 37 M_RUT_00001 C17 O8 SING 38 M_RUT_00001 C17 C18 SING 39 M_RUT_00001 C17 H17 SING 40 M_RUT_00001 O8 HO8 SING 41 M_RUT_00001 C18 O9 SING 42 M_RUT_00001 C18 C19 SING 43 M_RUT_00001 C18 H18 SING 44 M_RUT_00001 O9 HO9 SING 45 M_RUT_00001 C19 O10 SING 46 M_RUT_00001 C19 C20 SING 47 M_RUT_00001 C19 H19 SING 48 M_RUT_00001 O10 H10 SING 49 M_RUT_00001 C20 C21 SING 50 M_RUT_00001 C20 O11 SING 51 M_RUT_00001 C20 H20 SING 52 M_RUT_00001 C21 O12 SING 53 M_RUT_00001 C21 H211 SING 54 M_RUT_00001 C21 H212 SING 55 M_RUT_00001 C22 O12 SING 56 M_RUT_00001 C22 C23 SING 57 M_RUT_00001 C22 O16 SING 58 M_RUT_00001 C22 H22 SING 59 M_RUT_00001 C23 O13 SING 60 M_RUT_00001 C23 C24 SING 61 M_RUT_00001 C23 H23 SING 62 M_RUT_00001 O13 H13 SING 63 M_RUT_00001 C24 O14 SING 64 M_RUT_00001 C24 C25 SING 65 M_RUT_00001 C24 H24 SING 66 M_RUT_00001 O14 H14 SING 67 M_RUT_00001 C25 O15 SING 68 M_RUT_00001 C25 C26 SING 69 M_RUT_00001 C25 H25 SING 70 M_RUT_00001 O15 H15 SING 71 M_RUT_00001 C26 C27 SING 72 M_RUT_00001 C26 O16 SING 73 M_RUT_00001 C26 H26 SING 74 M_RUT_00001 C27 H271 SING 75 M_RUT_00001 C27 H272 SING 76 M_RUT_00001 C27 H273 SING 77 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RUT_00001 SMILES ;CC1C(C(C(C(O1)OCC2C(C(C(C(O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O ; M_RUT_00001 SMILES_CANONICAL ;C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O ; M_RUT_00001 InChI ;InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 ; M_RUT_00001 InChIKey IKGXIBQEEMLURG-NVPNHPEKSA-N # _pdbx_chem_comp_model_audit.model_id M_RUT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_S1A_00001 # _pdbx_chem_comp_model.id M_S1A_00001 _pdbx_chem_comp_model.comp_id S1A # _pdbx_chem_comp_model_reference.model_id M_S1A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAXWUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_S1A_00001 experiment_temperature 295.0 M_S1A_00001 publication_doi None M_S1A_00001 r_factor 5.2 M_S1A_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_S1A_00001 C1 C 0 -2.753 -15.308 -2.593 1 M_S1A_00001 C2 C 0 -1.712 -14.356 -3.121 2 M_S1A_00001 C3 C 0 -1.790 -13.009 -2.411 3 M_S1A_00001 C4 C 0 -0.761 -11.998 -2.892 4 M_S1A_00001 C5 C 0 -0.713 -10.793 -1.967 5 M_S1A_00001 C6 C 0 -0.594 -11.158 -0.510 6 M_S1A_00001 C7 C 0 -1.689 -12.178 -0.151 7 M_S1A_00001 C8 C 0 -1.654 -12.704 1.282 8 M_S1A_00001 C9 C 0 -2.779 -13.687 1.484 9 M_S1A_00001 C10 C 0 -3.740 -13.645 2.371 10 M_S1A_00001 C11 C 0 -4.846 -14.616 2.455 11 M_S1A_00001 C12 C 0 -6.204 -14.018 2.103 12 M_S1A_00001 C13 C 0 -6.258 -13.527 0.663 13 M_S1A_00001 C14 C 0 -6.029 -14.604 -0.368 14 M_S1A_00001 C15 C 0 -6.284 -14.119 -1.786 15 M_S1A_00001 C16 C 0 -6.285 -15.246 -2.810 16 M_S1A_00001 C17 C 0 -5.009 -16.074 -2.853 17 M_S1A_00001 C19 C 0 -1.780 -14.235 -4.645 18 M_S1A_00001 C20 C 0 1.409 -12.036 -3.849 19 M_S1A_00001 C21 C 0 0.813 -11.625 -0.142 20 M_S1A_00001 C22 C 0 -1.688 -11.570 2.285 21 M_S1A_00001 C23 C 0 -3.995 -16.165 4.042 22 M_S1A_00001 C24 C 0 -7.178 -13.127 4.153 23 M_S1A_00001 C25 C 0 -5.071 -17.161 -3.888 24 M_S1A_00001 C26 C 0 -5.296 -18.445 -3.516 25 M_S1A_00001 C27 C 0 -5.429 -19.458 -4.439 26 M_S1A_00001 C28 C 0 -5.324 -19.183 -5.750 27 M_S1A_00001 C29 C 0 -5.084 -17.927 -6.135 28 M_S1A_00001 C30 C 0 -4.938 -16.920 -5.222 29 M_S1A_00001 O1 O 0 -2.564 -16.125 -1.743 30 M_S1A_00001 O3 O 0 -3.078 -12.482 -2.609 31 M_S1A_00001 O4 O 0 0.499 -12.660 -2.966 32 M_S1A_00001 O5 O 0 -1.946 -10.073 -2.187 33 M_S1A_00001 O7 O 0 -1.577 -13.297 -1.031 34 M_S1A_00001 O11 O 0 -4.966 -15.181 3.778 35 M_S1A_00001 O12 O 0 -6.513 -12.881 2.941 36 M_S1A_00001 O18 O 0 -3.932 -15.162 -3.203 37 M_S1A_00001 H2 H 0 -0.845 -14.735 -2.839 38 M_S1A_00001 H4 H 0 -1.075 -11.682 -3.860 39 M_S1A_00001 H5 H 0 0.042 -10.223 -2.196 40 M_S1A_00001 H6 H 0 -0.783 -10.441 -0.022 41 M_S1A_00001 H7 H 0 -2.505 -11.777 -0.288 42 M_S1A_00001 H8 H 0 -0.960 -13.208 1.353 43 M_S1A_00001 H9 H 0 -2.755 -14.272 0.776 44 M_S1A_00001 H10 H 0 -3.747 -12.990 2.928 45 M_S1A_00001 H11 H 0 -4.666 -15.376 1.841 46 M_S1A_00001 H12 H 0 -6.868 -14.694 2.329 47 M_S1A_00001 H131 H 0 -6.973 -13.154 0.621 48 M_S1A_00001 H132 H 0 -5.553 -12.759 0.621 49 M_S1A_00001 H141 H 0 -5.052 -14.899 -0.333 50 M_S1A_00001 H142 H 0 -6.576 -15.321 -0.111 51 M_S1A_00001 H151 H 0 -5.563 -13.467 -1.996 52 M_S1A_00001 H152 H 0 -7.202 -13.713 -1.797 53 M_S1A_00001 H161 H 0 -6.451 -14.912 -3.682 54 M_S1A_00001 H162 H 0 -6.889 -15.894 -2.507 55 M_S1A_00001 H17 H 0 -4.864 -16.466 -1.930 56 M_S1A_00001 H191 H 0 -1.775 -15.158 -5.057 57 M_S1A_00001 H192 H 0 -1.044 -13.944 -4.969 58 M_S1A_00001 H193 H 0 -2.536 -13.658 -4.924 59 M_S1A_00001 H201 H 0 1.044 -11.818 -4.703 60 M_S1A_00001 H202 H 0 2.140 -12.650 -3.860 61 M_S1A_00001 H203 H 0 1.691 -11.109 -3.638 62 M_S1A_00001 H211 H 0 0.825 -11.655 0.799 63 M_S1A_00001 H212 H 0 0.992 -12.540 -0.532 64 M_S1A_00001 H213 H 0 1.503 -11.000 -0.399 65 M_S1A_00001 H221 H 0 -0.835 -11.028 2.063 66 M_S1A_00001 H222 H 0 -2.453 -10.877 2.240 67 M_S1A_00001 H223 H 0 -1.545 -11.900 3.083 68 M_S1A_00001 H231 H 0 -3.069 -15.621 4.037 69 M_S1A_00001 H232 H 0 -3.935 -16.998 3.349 70 M_S1A_00001 H233 H 0 -4.175 -16.562 5.035 71 M_S1A_00001 H241 H 0 -7.536 -12.350 4.813 72 M_S1A_00001 H242 H 0 -8.027 -13.658 3.749 73 M_S1A_00001 H243 H 0 -6.565 -13.822 4.725 74 M_S1A_00001 H26 H 0 -5.250 -18.674 -2.551 75 M_S1A_00001 H27 H 0 -5.950 -20.351 -4.148 76 M_S1A_00001 H28 H 0 -5.334 -19.847 -6.411 77 M_S1A_00001 H29 H 0 -5.042 -17.652 -7.120 78 M_S1A_00001 H30 H 0 -4.822 -15.921 -5.368 79 M_S1A_00001 H3 H 0 -3.017 -11.586 -2.462 80 M_S1A_00001 HA H 0 -1.701 -9.296 -2.507 81 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_S1A_00001 C1 C2 SING 1 M_S1A_00001 C1 O1 DOUB 2 M_S1A_00001 C1 O18 SING 3 M_S1A_00001 C2 C3 SING 4 M_S1A_00001 C2 C19 SING 5 M_S1A_00001 C2 H2 SING 6 M_S1A_00001 C3 C4 SING 7 M_S1A_00001 C3 O3 SING 8 M_S1A_00001 C3 O7 SING 9 M_S1A_00001 C4 C5 SING 10 M_S1A_00001 C4 O4 SING 11 M_S1A_00001 C4 H4 SING 12 M_S1A_00001 C5 C6 SING 13 M_S1A_00001 C5 O5 SING 14 M_S1A_00001 C5 H5 SING 15 M_S1A_00001 C6 C7 SING 16 M_S1A_00001 C6 C21 SING 17 M_S1A_00001 C6 H6 SING 18 M_S1A_00001 C7 C8 SING 19 M_S1A_00001 C7 O7 SING 20 M_S1A_00001 C7 H7 SING 21 M_S1A_00001 C8 C9 SING 22 M_S1A_00001 C8 C22 SING 23 M_S1A_00001 C8 H8 SING 24 M_S1A_00001 C9 C10 DOUB 25 M_S1A_00001 C9 H9 SING 26 M_S1A_00001 C10 C11 SING 27 M_S1A_00001 C10 H10 SING 28 M_S1A_00001 C11 C12 SING 29 M_S1A_00001 C11 O11 SING 30 M_S1A_00001 C11 H11 SING 31 M_S1A_00001 C12 C13 SING 32 M_S1A_00001 C12 O12 SING 33 M_S1A_00001 C12 H12 SING 34 M_S1A_00001 C13 C14 SING 35 M_S1A_00001 C13 H131 SING 36 M_S1A_00001 C13 H132 SING 37 M_S1A_00001 C14 C15 SING 38 M_S1A_00001 C14 H141 SING 39 M_S1A_00001 C14 H142 SING 40 M_S1A_00001 C15 C16 SING 41 M_S1A_00001 C15 H151 SING 42 M_S1A_00001 C15 H152 SING 43 M_S1A_00001 C16 C17 SING 44 M_S1A_00001 C16 H161 SING 45 M_S1A_00001 C16 H162 SING 46 M_S1A_00001 C17 C25 SING 47 M_S1A_00001 C17 O18 SING 48 M_S1A_00001 C17 H17 SING 49 M_S1A_00001 C19 H191 SING 50 M_S1A_00001 C19 H192 SING 51 M_S1A_00001 C19 H193 SING 52 M_S1A_00001 C20 O4 SING 53 M_S1A_00001 C20 H201 SING 54 M_S1A_00001 C20 H202 SING 55 M_S1A_00001 C20 H203 SING 56 M_S1A_00001 C21 H211 SING 57 M_S1A_00001 C21 H212 SING 58 M_S1A_00001 C21 H213 SING 59 M_S1A_00001 C22 H221 SING 60 M_S1A_00001 C22 H222 SING 61 M_S1A_00001 C22 H223 SING 62 M_S1A_00001 C23 O11 SING 63 M_S1A_00001 C23 H231 SING 64 M_S1A_00001 C23 H232 SING 65 M_S1A_00001 C23 H233 SING 66 M_S1A_00001 C24 O12 SING 67 M_S1A_00001 C24 H241 SING 68 M_S1A_00001 C24 H242 SING 69 M_S1A_00001 C24 H243 SING 70 M_S1A_00001 C25 C26 DOUB 71 M_S1A_00001 C25 C30 SING 72 M_S1A_00001 C26 C27 SING 73 M_S1A_00001 C26 H26 SING 74 M_S1A_00001 C27 C28 DOUB 75 M_S1A_00001 C27 H27 SING 76 M_S1A_00001 C28 C29 SING 77 M_S1A_00001 C28 H28 SING 78 M_S1A_00001 C29 C30 DOUB 79 M_S1A_00001 C29 H29 SING 80 M_S1A_00001 C30 H30 SING 81 M_S1A_00001 O3 H3 SING 82 M_S1A_00001 O5 HA SING 83 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_S1A_00001 SMILES 'CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)c3ccccc3)OC)OC' M_S1A_00001 SMILES_CANONICAL ;C[C@H]1/C=C/[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC ; M_S1A_00001 InChI ;InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1 ; M_S1A_00001 InChIKey WPMGNXPRKGXGBO-OFQQMTDKSA-N # _pdbx_chem_comp_model_audit.model_id M_S1A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_S27_00001 # _pdbx_chem_comp_model.id M_S27_00001 _pdbx_chem_comp_model.comp_id S27 # _pdbx_chem_comp_model_reference.model_id M_S27_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QACDIH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_S27_00001 experiment_temperature 150.0 M_S27_00001 publication_doi 10.1021/jm980142s M_S27_00001 r_factor 5.58 M_S27_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_S27_00001 C1 C 0 -1.422 -0.002 1.366 1 M_S27_00001 C2 C 0 -0.657 0.914 2.105 2 M_S27_00001 C3 C 0 -1.029 1.221 3.416 3 M_S27_00001 C4 C 0 -2.159 0.640 3.953 4 M_S27_00001 C5 C 0 -2.894 -0.243 3.246 5 M_S27_00001 C6 C 0 -2.517 -0.595 1.965 6 M_S27_00001 P7 P 0 -1.066 -0.419 -0.349 7 M_S27_00001 O8 O 0 -1.510 -1.821 -0.592 8 M_S27_00001 C9 C 0 0.686 -0.193 -0.631 9 M_S27_00001 N10 N 0 -1.827 0.634 -1.370 10 M_S27_00001 C11 C 0 -1.154 1.766 -2.020 11 M_S27_00001 C12 C 0 -0.738 1.500 -3.487 12 M_S27_00001 C13 C 0 -0.450 2.615 -4.272 13 M_S27_00001 C14 C 0 -0.075 2.439 -5.594 14 M_S27_00001 C15 C 0 0.015 1.167 -6.127 15 M_S27_00001 C16 C 0 -0.277 0.068 -5.356 16 M_S27_00001 C17 C 0 -0.641 0.250 -4.036 17 M_S27_00001 C18 C 0 -3.323 0.540 -1.478 18 M_S27_00001 C C 0 -3.993 1.476 -0.450 19 M_S27_00001 NA N 0 -4.858 0.848 0.331 20 M_S27_00001 OA O 0 -5.452 1.503 1.405 21 M_S27_00001 OB O 0 -3.744 2.696 -0.413 22 M_S27_00001 C7 C 0 -3.821 0.875 -2.874 23 M_S27_00001 C8 C 0 -5.313 0.626 -3.101 24 M_S27_00001 C10 C 0 -5.679 1.070 -4.522 25 M_S27_00001 C23 C 0 -5.677 -0.854 -2.957 26 M_S27_00001 H2 H 0 0.108 1.322 1.717 27 M_S27_00001 H3 H 0 -0.509 1.825 3.932 28 M_S27_00001 H4 H 0 -2.424 0.865 4.837 29 M_S27_00001 H5 H 0 -3.674 -0.624 3.632 30 M_S27_00001 H6 H 0 -3.016 -1.251 1.492 31 M_S27_00001 H91 H 0 0.927 0.741 -0.461 32 M_S27_00001 H92 H 0 0.898 -0.420 -1.561 33 M_S27_00001 H93 H 0 1.192 -0.777 -0.030 34 M_S27_00001 H111 H 0 -0.345 1.997 -1.497 35 M_S27_00001 H112 H 0 -1.759 2.549 -1.997 36 M_S27_00001 H13 H 0 -0.510 3.488 -3.905 37 M_S27_00001 H14 H 0 0.121 3.195 -6.134 38 M_S27_00001 H15 H 0 0.282 1.053 -7.034 39 M_S27_00001 H16 H 0 -0.230 -0.806 -5.727 40 M_S27_00001 H17 H 0 -0.827 -0.510 -3.496 41 M_S27_00001 H18 H 0 -3.593 -0.400 -1.267 42 M_S27_00001 HNA H 0 -5.061 0.007 0.168 43 M_S27_00001 HOA H 0 -5.885 2.166 1.125 44 M_S27_00001 H71 H 0 -3.309 0.337 -3.528 45 M_S27_00001 H72 H 0 -3.629 1.829 -3.055 46 M_S27_00001 H8 H 0 -5.841 1.161 -2.440 47 M_S27_00001 H101 H 0 -5.482 2.025 -4.628 48 M_S27_00001 H102 H 0 -5.155 0.555 -5.172 49 M_S27_00001 H103 H 0 -6.635 0.915 -4.678 50 M_S27_00001 H231 H 0 -6.637 -0.971 -3.108 51 M_S27_00001 H232 H 0 -5.449 -1.160 -2.055 52 M_S27_00001 H233 H 0 -5.175 -1.380 -3.615 53 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_S27_00001 C1 C2 DOUB 1 M_S27_00001 C1 C6 SING 2 M_S27_00001 C1 P7 SING 3 M_S27_00001 C2 C3 SING 4 M_S27_00001 C2 H2 SING 5 M_S27_00001 C3 C4 DOUB 6 M_S27_00001 C3 H3 SING 7 M_S27_00001 C4 C5 SING 8 M_S27_00001 C4 H4 SING 9 M_S27_00001 C5 C6 DOUB 10 M_S27_00001 C5 H5 SING 11 M_S27_00001 C6 H6 SING 12 M_S27_00001 P7 O8 DOUB 13 M_S27_00001 P7 C9 SING 14 M_S27_00001 P7 N10 SING 15 M_S27_00001 C9 H91 SING 16 M_S27_00001 C9 H92 SING 17 M_S27_00001 C9 H93 SING 18 M_S27_00001 N10 C11 SING 19 M_S27_00001 N10 C18 SING 20 M_S27_00001 C11 C12 SING 21 M_S27_00001 C11 H111 SING 22 M_S27_00001 C11 H112 SING 23 M_S27_00001 C12 C13 DOUB 24 M_S27_00001 C12 C17 SING 25 M_S27_00001 C13 C14 SING 26 M_S27_00001 C13 H13 SING 27 M_S27_00001 C14 C15 DOUB 28 M_S27_00001 C14 H14 SING 29 M_S27_00001 C15 C16 SING 30 M_S27_00001 C15 H15 SING 31 M_S27_00001 C16 C17 DOUB 32 M_S27_00001 C16 H16 SING 33 M_S27_00001 C17 H17 SING 34 M_S27_00001 C18 C SING 35 M_S27_00001 C18 C7 SING 36 M_S27_00001 C18 H18 SING 37 M_S27_00001 C NA SING 38 M_S27_00001 C OB DOUB 39 M_S27_00001 NA OA SING 40 M_S27_00001 NA HNA SING 41 M_S27_00001 OA HOA SING 42 M_S27_00001 C7 C8 SING 43 M_S27_00001 C7 H71 SING 44 M_S27_00001 C7 H72 SING 45 M_S27_00001 C8 C10 SING 46 M_S27_00001 C8 C23 SING 47 M_S27_00001 C8 H8 SING 48 M_S27_00001 C10 H101 SING 49 M_S27_00001 C10 H102 SING 50 M_S27_00001 C10 H103 SING 51 M_S27_00001 C23 H231 SING 52 M_S27_00001 C23 H232 SING 53 M_S27_00001 C23 H233 SING 54 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_S27_00001 SMILES 'CC(C)CC(C(=O)NO)N(Cc1ccccc1)P(=O)(C)c2ccccc2' M_S27_00001 SMILES_CANONICAL 'CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@@](=O)(C)c2ccccc2' M_S27_00001 InChI ;InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1 ; M_S27_00001 InChIKey KGUVBHLPMGERAT-NIYFSFCBSA-N # _pdbx_chem_comp_model_audit.model_id M_S27_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_S2D_00001 # _pdbx_chem_comp_model.id M_S2D_00001 _pdbx_chem_comp_model.comp_id S2D # _pdbx_chem_comp_model_reference.model_id M_S2D_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TAQQAE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_S2D_00001 experiment_temperature 293.0 M_S2D_00001 publication_doi 10.1107/S1600536805020283 M_S2D_00001 r_factor 4.86 M_S2D_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_S2D_00001 O2 O 0 0.389 0.980 5.186 1 M_S2D_00001 C4 C 0 0.606 2.116 5.615 2 M_S2D_00001 C27 C 0 0.166 2.496 6.999 3 M_S2D_00001 C32 C 0 -0.265 3.779 7.302 4 M_S2D_00001 C31 C 0 -0.715 4.077 8.575 5 M_S2D_00001 C30 C 0 -0.722 3.112 9.546 6 M_S2D_00001 C29 C 0 -0.289 1.843 9.261 7 M_S2D_00001 C28 C 0 0.139 1.523 7.979 8 M_S2D_00001 N1 N 0 1.194 3.070 4.899 9 M_S2D_00001 C2 C 0 1.570 2.899 3.510 10 M_S2D_00001 C3 C 0 2.953 2.285 3.349 11 M_S2D_00001 C1 C 0 1.514 4.252 2.838 12 M_S2D_00001 O1 O 0 1.482 5.302 3.425 13 M_S2D_00001 OXT O 0 1.542 4.137 1.530 14 M_S2D_00001 H1 H 0 1.429 3.793 5.298 15 M_S2D_00001 H32 H 0 -0.276 4.478 6.613 16 M_S2D_00001 H28 H 0 0.430 0.649 7.826 17 M_S2D_00001 H31 H 0 -1.048 4.917 8.736 18 M_S2D_00001 H30 H 0 -1.087 3.329 10.445 19 M_S2D_00001 H29 H 0 -0.313 1.134 9.909 20 M_S2D_00001 H2 H 0 0.899 2.356 3.043 21 M_S2D_00001 H3C1 H 0 2.989 1.443 3.792 22 M_S2D_00001 H3C2 H 0 3.153 2.175 2.336 23 M_S2D_00001 H3C3 H 0 3.573 2.917 3.640 24 M_S2D_00001 HXT H 0 1.690 4.979 1.173 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_S2D_00001 O2 C4 DOUB 1 M_S2D_00001 C4 C27 SING 2 M_S2D_00001 C4 N1 SING 3 M_S2D_00001 C27 C32 SING 4 M_S2D_00001 C27 C28 DOUB 5 M_S2D_00001 C32 C31 DOUB 6 M_S2D_00001 C32 H32 SING 7 M_S2D_00001 C31 C30 SING 8 M_S2D_00001 C31 H31 SING 9 M_S2D_00001 C30 C29 DOUB 10 M_S2D_00001 C30 H30 SING 11 M_S2D_00001 C29 C28 SING 12 M_S2D_00001 C29 H29 SING 13 M_S2D_00001 C28 H28 SING 14 M_S2D_00001 N1 C2 SING 15 M_S2D_00001 N1 H1 SING 16 M_S2D_00001 C2 C3 SING 17 M_S2D_00001 C2 C1 SING 18 M_S2D_00001 C2 H2 SING 19 M_S2D_00001 C3 H3C1 SING 20 M_S2D_00001 C3 H3C2 SING 21 M_S2D_00001 C3 H3C3 SING 22 M_S2D_00001 C1 O1 DOUB 23 M_S2D_00001 C1 OXT SING 24 M_S2D_00001 OXT HXT SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_S2D_00001 SMILES 'CC(C(=O)O)NC(=O)c1ccccc1' M_S2D_00001 SMILES_CANONICAL 'C[C@H](C(=O)O)NC(=O)c1ccccc1' M_S2D_00001 InChI ;InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1 ; M_S2D_00001 InChIKey UAQVHNZEONHPQG-SSDOTTSWSA-N # _pdbx_chem_comp_model_audit.model_id M_S2D_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SA0_00001 # _pdbx_chem_comp_model.id M_SA0_00001 _pdbx_chem_comp_model.comp_id SA0 # _pdbx_chem_comp_model_reference.model_id M_SA0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CIZWOX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SA0_00001 experiment_temperature 295.0 M_SA0_00001 publication_doi 10.1107/S0108270184009306 M_SA0_00001 r_factor 2.4 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SA0_00001 C1 C 0 3.068 5.541 4.480 1 M_SA0_00001 O1 O 0 3.641 4.392 5.063 2 M_SA0_00001 C2 C 0 3.060 6.630 5.529 3 M_SA0_00001 O2 O 0 2.200 6.273 6.621 4 M_SA0_00001 C3 C 0 2.570 7.933 4.916 5 M_SA0_00001 O3 O 0 2.714 9.002 5.852 6 M_SA0_00001 C4 C 0 3.413 8.276 3.693 7 M_SA0_00001 O4 O 0 2.887 9.400 2.985 8 M_SA0_00001 C5 C 0 3.406 7.088 2.728 9 M_SA0_00001 O5 O 0 3.922 5.936 3.417 10 M_SA0_00001 C6 C 0 4.294 7.279 1.528 11 M_SA0_00001 O6 O 0 4.260 6.128 0.679 12 M_SA0_00001 OAA O 0 5.306 1.255 6.945 13 M_SA0_00001 CAF C 0 3.106 0.671 3.316 14 M_SA0_00001 CAG C 0 2.784 1.797 2.577 15 M_SA0_00001 CAH C 0 3.596 0.802 4.607 16 M_SA0_00001 CAI C 0 2.966 3.060 3.128 17 M_SA0_00001 CAJ C 0 4.302 2.204 6.600 18 M_SA0_00001 CAN C 0 3.771 2.052 5.188 19 M_SA0_00001 CAO C 0 3.436 3.173 4.429 20 M_SA0_00001 H1 H 0 2.095 5.369 4.146 21 M_SA0_00001 H2 H 0 4.016 6.681 5.852 22 M_SA0_00001 HO2 H 0 2.769 6.016 7.367 23 M_SA0_00001 H3 H 0 1.497 7.835 4.636 24 M_SA0_00001 HO3 H 0 2.120 8.899 6.587 25 M_SA0_00001 H4 H 0 4.456 8.468 3.970 26 M_SA0_00001 HO4 H 0 2.960 10.059 3.542 27 M_SA0_00001 H5 H 0 2.411 6.926 2.410 28 M_SA0_00001 H6 H 0 4.016 8.006 1.018 29 M_SA0_00001 H6A H 0 5.263 7.479 1.874 30 M_SA0_00001 HO6 H 0 4.889 5.589 1.033 31 M_SA0_00001 HOAA H 0 5.886 1.183 6.151 32 M_SA0_00001 HAF H 0 2.975 -0.311 2.887 33 M_SA0_00001 HAG H 0 2.394 1.694 1.576 34 M_SA0_00001 HAH H 0 3.846 -0.084 5.171 35 M_SA0_00001 HAI H 0 2.743 3.945 2.550 36 M_SA0_00001 HAJ H 0 3.558 2.081 7.283 37 M_SA0_00001 HAJA H 0 4.722 3.150 6.740 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SA0_00001 C1 O1 SING 1 M_SA0_00001 C1 C2 SING 2 M_SA0_00001 C1 O5 SING 3 M_SA0_00001 O1 CAO SING 4 M_SA0_00001 C2 O2 SING 5 M_SA0_00001 C2 C3 SING 6 M_SA0_00001 C3 O3 SING 7 M_SA0_00001 C3 C4 SING 8 M_SA0_00001 C4 O4 SING 9 M_SA0_00001 C4 C5 SING 10 M_SA0_00001 C5 O5 SING 11 M_SA0_00001 C5 C6 SING 12 M_SA0_00001 C6 O6 SING 13 M_SA0_00001 OAA CAJ SING 14 M_SA0_00001 CAF CAG DOUB 15 M_SA0_00001 CAF CAH SING 16 M_SA0_00001 CAG CAI SING 17 M_SA0_00001 CAH CAN DOUB 18 M_SA0_00001 CAI CAO DOUB 19 M_SA0_00001 CAJ CAN SING 20 M_SA0_00001 CAN CAO SING 21 M_SA0_00001 C1 H1 SING 22 M_SA0_00001 C2 H2 SING 23 M_SA0_00001 O2 HO2 SING 24 M_SA0_00001 C3 H3 SING 25 M_SA0_00001 O3 HO3 SING 26 M_SA0_00001 C4 H4 SING 27 M_SA0_00001 O4 HO4 SING 28 M_SA0_00001 C5 H5 SING 29 M_SA0_00001 C6 H6 SING 30 M_SA0_00001 C6 H6A SING 31 M_SA0_00001 O6 HO6 SING 32 M_SA0_00001 OAA HOAA SING 33 M_SA0_00001 CAF HAF SING 34 M_SA0_00001 CAG HAG SING 35 M_SA0_00001 CAH HAH SING 36 M_SA0_00001 CAI HAI SING 37 M_SA0_00001 CAJ HAJ SING 38 M_SA0_00001 CAJ HAJA SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SA0_00001 SMILES 'c1ccc(c(c1)CO)OC2C(C(C(C(O2)CO)O)O)O' M_SA0_00001 SMILES_CANONICAL 'c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O' M_SA0_00001 InChI ;InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 ; M_SA0_00001 InChIKey NGFMICBWJRZIBI-UJPOAAIJSA-N # _pdbx_chem_comp_model_audit.model_id M_SA0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SA9_00001 # _pdbx_chem_comp_model.id M_SA9_00001 _pdbx_chem_comp_model.comp_id SA9 # _pdbx_chem_comp_model_reference.model_id M_SA9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FUHPAA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SA9_00001 experiment_temperature 173.0 M_SA9_00001 publication_doi 10.1107/S1600536809044699 M_SA9_00001 r_factor 3.82 M_SA9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SA9_00001 OAA O 0 4.612 6.834 13.062 1 M_SA9_00001 OAB O 0 3.447 4.034 10.247 2 M_SA9_00001 CAC C 0 7.091 3.522 10.093 3 M_SA9_00001 CAD C 0 7.489 4.355 11.121 4 M_SA9_00001 CAE C 0 5.739 3.385 9.787 5 M_SA9_00001 CAF C 0 6.528 5.073 11.840 6 M_SA9_00001 CAG C 0 4.107 5.774 12.263 7 M_SA9_00001 CAH C 0 4.787 4.112 10.508 8 M_SA9_00001 CAI C 0 5.174 4.973 11.543 9 M_SA9_00001 HOAA H 0 4.901 7.493 12.570 10 M_SA9_00001 HOAB H 0 3.309 3.693 9.392 11 M_SA9_00001 HAC H 0 7.741 3.040 9.595 12 M_SA9_00001 HAD H 0 8.410 4.440 11.338 13 M_SA9_00001 HAE H 0 5.464 2.799 9.090 14 M_SA9_00001 HAF H 0 6.807 5.641 12.547 15 M_SA9_00001 HAG H 0 3.586 5.161 12.842 16 M_SA9_00001 HAGA H 0 3.485 6.152 11.591 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SA9_00001 OAA CAG SING 1 M_SA9_00001 OAB CAH SING 2 M_SA9_00001 CAC CAD DOUB 3 M_SA9_00001 CAC CAE SING 4 M_SA9_00001 CAD CAF SING 5 M_SA9_00001 CAE CAH DOUB 6 M_SA9_00001 CAF CAI DOUB 7 M_SA9_00001 CAG CAI SING 8 M_SA9_00001 CAH CAI SING 9 M_SA9_00001 OAA HOAA SING 10 M_SA9_00001 OAB HOAB SING 11 M_SA9_00001 CAC HAC SING 12 M_SA9_00001 CAD HAD SING 13 M_SA9_00001 CAE HAE SING 14 M_SA9_00001 CAF HAF SING 15 M_SA9_00001 CAG HAG SING 16 M_SA9_00001 CAG HAGA SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SA9_00001 SMILES 'c1ccc(c(c1)CO)O' M_SA9_00001 SMILES_CANONICAL 'c1ccc(c(c1)CO)O' M_SA9_00001 InChI 'InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2' M_SA9_00001 InChIKey CQRYARSYNCAZFO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SA9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SAK_00001 # _pdbx_chem_comp_model.id M_SAK_00001 _pdbx_chem_comp_model.comp_id SAK # _pdbx_chem_comp_model_reference.model_id M_SAK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JESGET01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SAK_00001 experiment_temperature 100.0 M_SAK_00001 publication_doi None M_SAK_00001 r_factor 3.5 M_SAK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SAK_00001 CAG C 0 -2.228 -1.039 13.713 1 M_SAK_00001 CAE C 0 -2.446 -1.717 14.903 2 M_SAK_00001 CAO C 0 -3.271 -1.159 15.873 3 M_SAK_00001 OAC O 0 -3.509 -1.756 17.072 4 M_SAK_00001 CAF C 0 -3.899 0.064 15.631 5 M_SAK_00001 CAH C 0 -3.677 0.728 14.434 6 M_SAK_00001 CAR C 0 -2.832 0.196 13.463 7 M_SAK_00001 CAU C 0 -2.548 0.972 12.208 8 M_SAK_00001 OAM O 0 -1.155 1.427 12.292 9 M_SAK_00001 CAK C 0 -2.745 0.225 10.900 10 M_SAK_00001 CAN C 0 -2.359 1.091 9.728 11 M_SAK_00001 OAB O 0 -2.839 0.903 8.595 12 M_SAK_00001 CAT C 0 -1.392 2.135 9.987 13 M_SAK_00001 CAS C 0 -0.779 2.229 11.254 14 M_SAK_00001 CAJ C 0 0.230 3.146 11.512 15 M_SAK_00001 CAP C 0 0.596 4.024 10.494 16 M_SAK_00001 OAL O 0 1.538 4.989 10.644 17 M_SAK_00001 CAA C 0 2.153 5.152 11.926 18 M_SAK_00001 CAI C 0 -0.006 3.989 9.236 19 M_SAK_00001 CAQ C 0 -0.965 3.036 8.976 20 M_SAK_00001 OAD O 0 -1.491 2.986 7.734 21 M_SAK_00001 HAG H 0 -1.626 -1.440 13.074 22 M_SAK_00001 HAE H 0 -2.025 -2.549 15.080 23 M_SAK_00001 HOAC H 0 -2.994 -2.417 17.173 24 M_SAK_00001 HAF H 0 -4.476 0.446 16.316 25 M_SAK_00001 HAH H 0 -4.110 1.600 14.246 26 M_SAK_00001 HAU H 0 -3.114 1.794 12.194 27 M_SAK_00001 HAK H 0 -3.658 -0.040 10.797 28 M_SAK_00001 HAKA H 0 -2.180 -0.600 10.865 29 M_SAK_00001 HAJ H 0 0.619 3.177 12.380 30 M_SAK_00001 HAA H 0 2.744 5.954 11.828 31 M_SAK_00001 HAAA H 0 1.468 5.320 12.615 32 M_SAK_00001 HAAB H 0 2.671 4.348 12.189 33 M_SAK_00001 HAI H 0 0.277 4.606 8.558 34 M_SAK_00001 HOAD H 0 -2.065 2.309 7.728 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SAK_00001 CAG CAE DOUB 1 M_SAK_00001 CAG CAR SING 2 M_SAK_00001 CAE CAO SING 3 M_SAK_00001 CAO OAC SING 4 M_SAK_00001 CAO CAF DOUB 5 M_SAK_00001 CAF CAH SING 6 M_SAK_00001 CAH CAR DOUB 7 M_SAK_00001 CAR CAU SING 8 M_SAK_00001 CAU OAM SING 9 M_SAK_00001 CAU CAK SING 10 M_SAK_00001 OAM CAS SING 11 M_SAK_00001 CAK CAN SING 12 M_SAK_00001 CAN OAB DOUB 13 M_SAK_00001 CAN CAT SING 14 M_SAK_00001 CAT CAS DOUB 15 M_SAK_00001 CAT CAQ SING 16 M_SAK_00001 CAS CAJ SING 17 M_SAK_00001 CAJ CAP DOUB 18 M_SAK_00001 CAP OAL SING 19 M_SAK_00001 CAP CAI SING 20 M_SAK_00001 OAL CAA SING 21 M_SAK_00001 CAI CAQ DOUB 22 M_SAK_00001 CAQ OAD SING 23 M_SAK_00001 CAG HAG SING 24 M_SAK_00001 CAE HAE SING 25 M_SAK_00001 OAC HOAC SING 26 M_SAK_00001 CAF HAF SING 27 M_SAK_00001 CAH HAH SING 28 M_SAK_00001 CAU HAU SING 29 M_SAK_00001 CAK HAK SING 30 M_SAK_00001 CAK HAKA SING 31 M_SAK_00001 CAJ HAJ SING 32 M_SAK_00001 CAA HAA SING 33 M_SAK_00001 CAA HAAA SING 34 M_SAK_00001 CAA HAAB SING 35 M_SAK_00001 CAI HAI SING 36 M_SAK_00001 OAD HOAD SING 37 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SAK_00001 SMILES 'COc1cc(c2c(c1)OC(CC2=O)c3ccc(cc3)O)O' M_SAK_00001 SMILES_CANONICAL 'COc1cc(c2c(c1)O[C@@H](CC2=O)c3ccc(cc3)O)O' M_SAK_00001 InChI ;InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 ; M_SAK_00001 InChIKey DJOJDHGQRNZXQQ-AWEZNQCLSA-N # _pdbx_chem_comp_model_audit.model_id M_SAK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SAL_00001 # _pdbx_chem_comp_model.id M_SAL_00001 _pdbx_chem_comp_model.comp_id SAL # _pdbx_chem_comp_model_reference.model_id M_SAL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SALIAC16 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SAL_00001 experiment_temperature 90.0 M_SAL_00001 publication_doi 10.1107/S0108768106017393 M_SAL_00001 r_factor 2.0 M_SAL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SAL_00001 "C1'" C 0 3.463 1.222 0.493 1 M_SAL_00001 "O1'" O 0 3.697 0.166 1.111 2 M_SAL_00001 "O2'" O 0 4.128 1.560 -0.585 3 M_SAL_00001 C1 C 0 2.424 2.160 0.924 4 M_SAL_00001 C2 C 0 1.644 1.879 2.066 5 M_SAL_00001 C3 C 0 0.662 2.792 2.471 6 M_SAL_00001 C4 C 0 0.462 3.965 1.756 7 M_SAL_00001 C5 C 0 1.235 4.252 0.622 8 M_SAL_00001 C6 C 0 2.205 3.352 0.214 9 M_SAL_00001 O2 O 0 1.789 0.757 2.805 10 M_SAL_00001 "HO2'" H 0 4.839 0.851 -0.791 11 M_SAL_00001 H3 H 0 0.046 2.563 3.323 12 M_SAL_00001 H4 H 0 -0.305 4.652 2.068 13 M_SAL_00001 H5 H 0 1.051 5.123 0.018 14 M_SAL_00001 H6 H 0 2.827 3.550 -0.641 15 M_SAL_00001 HO2 H 0 2.527 0.244 2.457 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SAL_00001 "C1'" "O1'" DOUB 1 M_SAL_00001 "C1'" "O2'" SING 2 M_SAL_00001 "C1'" C1 SING 3 M_SAL_00001 "O2'" "HO2'" SING 4 M_SAL_00001 C1 C2 SING 5 M_SAL_00001 C1 C6 DOUB 6 M_SAL_00001 C2 C3 DOUB 7 M_SAL_00001 C2 O2 SING 8 M_SAL_00001 C3 C4 SING 9 M_SAL_00001 C3 H3 SING 10 M_SAL_00001 C4 C5 DOUB 11 M_SAL_00001 C4 H4 SING 12 M_SAL_00001 C5 C6 SING 13 M_SAL_00001 C5 H5 SING 14 M_SAL_00001 C6 H6 SING 15 M_SAL_00001 O2 HO2 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SAL_00001 SMILES 'c1ccc(c(c1)C(=O)O)O' M_SAL_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)O)O' M_SAL_00001 InChI 'InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)' M_SAL_00001 InChIKey YGSDEFSMJLZEOE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SAL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SAN_00001 # _pdbx_chem_comp_model.id M_SAN_00001 _pdbx_chem_comp_model.comp_id SAN # _pdbx_chem_comp_model_reference.model_id M_SAN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SULAMD07 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SAN_00001 experiment_temperature 150.0 M_SAN_00001 publication_doi 10.3737/ecrystals.chem.soton.ac.uk/158 M_SAN_00001 r_factor 3.22 M_SAN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SAN_00001 C1 C 0 1.818 3.524 8.274 1 M_SAN_00001 N1 N 0 3.000 4.173 8.502 2 M_SAN_00001 C2 C 0 1.484 2.359 8.992 3 M_SAN_00001 C3 C 0 0.303 1.688 8.727 4 M_SAN_00001 C4 C 0 -0.557 2.150 7.728 5 M_SAN_00001 C5 C 0 -0.241 3.308 7.011 6 M_SAN_00001 C6 C 0 0.926 3.991 7.290 7 M_SAN_00001 S S 0 -2.028 1.277 7.362 8 M_SAN_00001 N2 N 0 -3.328 2.084 7.877 9 M_SAN_00001 O1 O 0 -2.155 1.230 5.923 10 M_SAN_00001 O2 O 0 -1.989 0.032 8.086 11 M_SAN_00001 HN11 H 0 3.471 3.967 9.244 12 M_SAN_00001 HN12 H 0 3.076 4.975 8.207 13 M_SAN_00001 H2 H 0 2.088 2.052 9.697 14 M_SAN_00001 H3 H 0 0.079 0.874 9.233 15 M_SAN_00001 H5 H 0 -0.832 3.646 6.363 16 M_SAN_00001 H6 H 0 1.118 4.841 6.795 17 M_SAN_00001 HN21 H 0 -3.368 2.202 8.721 18 M_SAN_00001 HN22 H 0 -3.461 2.835 7.470 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SAN_00001 C1 N1 SING 1 M_SAN_00001 C1 C2 DOUB 2 M_SAN_00001 C1 C6 SING 3 M_SAN_00001 N1 HN11 SING 4 M_SAN_00001 N1 HN12 SING 5 M_SAN_00001 C2 C3 SING 6 M_SAN_00001 C2 H2 SING 7 M_SAN_00001 C3 C4 DOUB 8 M_SAN_00001 C3 H3 SING 9 M_SAN_00001 C4 C5 SING 10 M_SAN_00001 C4 S SING 11 M_SAN_00001 C5 C6 DOUB 12 M_SAN_00001 C5 H5 SING 13 M_SAN_00001 C6 H6 SING 14 M_SAN_00001 S N2 SING 15 M_SAN_00001 S O1 DOUB 16 M_SAN_00001 S O2 DOUB 17 M_SAN_00001 N2 HN21 SING 18 M_SAN_00001 N2 HN22 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SAN_00001 SMILES 'c1cc(ccc1N)S(=O)(=O)N' M_SAN_00001 SMILES_CANONICAL 'c1cc(ccc1N)S(=O)(=O)N' M_SAN_00001 InChI 'InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)' M_SAN_00001 InChIKey FDDDEECHVMSUSB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SAN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SAS_00001 # _pdbx_chem_comp_model.id M_SAS_00001 _pdbx_chem_comp_model.comp_id SAS # _pdbx_chem_comp_model_reference.model_id M_SAS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QIJZOY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SAS_00001 experiment_temperature 295.0 M_SAS_00001 publication_doi 10.1107/S0108270100020771 M_SAS_00001 r_factor 4.28 M_SAS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SAS_00001 C1 C 0 4.134 0.935 7.349 1 M_SAS_00001 C2 C 0 3.502 1.355 8.493 2 M_SAS_00001 C3 C 0 2.273 0.806 8.804 3 M_SAS_00001 C4 C 0 1.732 -0.155 7.990 4 M_SAS_00001 C5 C 0 2.445 -0.549 6.889 5 M_SAS_00001 N1 N 0 3.625 -0.015 6.552 6 M_SAS_00001 N2 N 0 5.389 1.475 6.944 7 M_SAS_00001 S1 S 0 5.397 3.007 6.323 8 M_SAS_00001 O1 O 0 4.765 3.859 7.277 9 M_SAS_00001 O2 O 0 6.747 3.247 5.932 10 M_SAS_00001 C6 C 0 4.376 2.919 4.887 11 M_SAS_00001 C7 C 0 3.016 3.087 5.032 12 M_SAS_00001 C8 C 0 2.195 2.884 3.941 13 M_SAS_00001 C9 C 0 2.723 2.495 2.726 14 M_SAS_00001 C10 C 0 4.092 2.346 2.580 15 M_SAS_00001 C11 C 0 4.922 2.558 3.658 16 M_SAS_00001 N3 N 0 1.756 2.279 1.699 17 M_SAS_00001 N4 N 0 2.225 1.926 0.596 18 M_SAS_00001 C12 C 0 1.227 1.698 -0.396 19 M_SAS_00001 C13 C 0 1.657 1.294 -1.637 20 M_SAS_00001 C14 C 0 0.748 1.017 -2.662 21 M_SAS_00001 C15 C 0 -0.620 1.138 -2.397 22 M_SAS_00001 C16 C 0 -1.050 1.575 -1.146 23 M_SAS_00001 C17 C 0 -0.148 1.846 -0.162 24 M_SAS_00001 C18 C 0 1.213 0.628 -4.002 25 M_SAS_00001 O3 O 0 -1.561 0.873 -3.321 26 M_SAS_00001 O4 O 0 0.427 0.266 -4.890 27 M_SAS_00001 O5 O 0 2.493 0.690 -4.182 28 M_SAS_00001 H2 H 0 3.892 1.993 9.047 29 M_SAS_00001 H3 H 0 1.815 1.088 9.561 30 M_SAS_00001 H4 H 0 0.903 -0.531 8.181 31 M_SAS_00001 H5 H 0 2.093 -1.220 6.349 32 M_SAS_00001 HN2 H 0 5.884 0.868 6.333 33 M_SAS_00001 H7 H 0 2.655 3.334 5.852 34 M_SAS_00001 H8 H 0 1.278 3.010 4.024 35 M_SAS_00001 H10 H 0 4.450 2.104 1.756 36 M_SAS_00001 H11 H 0 5.842 2.461 3.565 37 M_SAS_00001 H13 H 0 2.569 1.204 -1.798 38 M_SAS_00001 H16 H 0 -1.959 1.682 -0.981 39 M_SAS_00001 H17 H 0 -0.446 2.131 0.671 40 M_SAS_00001 HO3 H 0 -1.070 0.606 -4.038 41 M_SAS_00001 HO5 H 0 2.769 0.415 -5.109 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SAS_00001 C1 C2 SING 1 M_SAS_00001 C1 N1 DOUB 2 M_SAS_00001 C1 N2 SING 3 M_SAS_00001 C2 C3 DOUB 4 M_SAS_00001 C2 H2 SING 5 M_SAS_00001 C3 C4 SING 6 M_SAS_00001 C3 H3 SING 7 M_SAS_00001 C4 C5 DOUB 8 M_SAS_00001 C4 H4 SING 9 M_SAS_00001 C5 N1 SING 10 M_SAS_00001 C5 H5 SING 11 M_SAS_00001 N2 S1 SING 12 M_SAS_00001 N2 HN2 SING 13 M_SAS_00001 S1 O1 DOUB 14 M_SAS_00001 S1 O2 DOUB 15 M_SAS_00001 S1 C6 SING 16 M_SAS_00001 C6 C7 DOUB 17 M_SAS_00001 C6 C11 SING 18 M_SAS_00001 C7 C8 SING 19 M_SAS_00001 C7 H7 SING 20 M_SAS_00001 C8 C9 DOUB 21 M_SAS_00001 C8 H8 SING 22 M_SAS_00001 C9 C10 SING 23 M_SAS_00001 C9 N3 SING 24 M_SAS_00001 C10 C11 DOUB 25 M_SAS_00001 C10 H10 SING 26 M_SAS_00001 C11 H11 SING 27 M_SAS_00001 N3 N4 DOUB 28 M_SAS_00001 N4 C12 SING 29 M_SAS_00001 C12 C13 SING 30 M_SAS_00001 C12 C17 DOUB 31 M_SAS_00001 C13 C14 DOUB 32 M_SAS_00001 C13 H13 SING 33 M_SAS_00001 C14 C15 SING 34 M_SAS_00001 C14 C18 SING 35 M_SAS_00001 C15 C16 DOUB 36 M_SAS_00001 C15 O3 SING 37 M_SAS_00001 C16 C17 SING 38 M_SAS_00001 C16 H16 SING 39 M_SAS_00001 C17 H17 SING 40 M_SAS_00001 C18 O4 DOUB 41 M_SAS_00001 C18 O5 SING 42 M_SAS_00001 O3 HO3 SING 43 M_SAS_00001 O5 HO5 SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SAS_00001 SMILES 'c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O' M_SAS_00001 SMILES_CANONICAL 'c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O' M_SAS_00001 InChI ;InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+ ; M_SAS_00001 InChIKey NCEXYHBECQHGNR-QZQOTICOSA-N # _pdbx_chem_comp_model_audit.model_id M_SAS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SB1_00001 # _pdbx_chem_comp_model.id M_SB1_00001 _pdbx_chem_comp_model.comp_id SB1 # _pdbx_chem_comp_model_reference.model_id M_SB1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HAWWEH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SB1_00001 experiment_temperature 223.0 M_SB1_00001 publication_doi 10.1021/ja00075a008 M_SB1_00001 r_factor 5.3 M_SB1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SB1_00001 N1 N 0 10.483 2.784 6.476 1 M_SB1_00001 C2 C 0 10.395 1.884 7.459 2 M_SB1_00001 O2 O 0 11.311 1.619 8.245 3 M_SB1_00001 C3 C 0 9.139 1.029 7.603 4 M_SB1_00001 O3 O 0 9.029 0.040 6.914 5 M_SB1_00001 C4 C 0 8.166 1.365 8.741 6 M_SB1_00001 C5 C 0 6.847 0.674 8.506 7 M_SB1_00001 O6 O 0 6.260 1.220 7.274 8 M_SB1_00001 C7 C 0 5.022 0.773 7.019 9 M_SB1_00001 O7 O 0 4.395 0.089 7.749 10 M_SB1_00001 C8 C 0 4.483 1.327 5.707 11 M_SB1_00001 C9 C 0 3.135 2.015 5.918 12 M_SB1_00001 C10 C 0 3.263 3.337 6.667 13 M_SB1_00001 C11 C 0 3.791 4.471 5.814 14 M_SB1_00001 C12 C 0 4.072 5.746 6.595 15 M_SB1_00001 C13 C 0 5.311 5.636 7.492 16 M_SB1_00001 C14 C 0 5.694 6.942 8.138 17 M_SB1_00001 C15 C 0 6.930 6.820 9.016 18 M_SB1_00001 C16 C 0 8.224 6.696 8.231 19 M_SB1_00001 C17 C 0 9.435 6.535 9.187 20 M_SB1_00001 C18 C 0 10.735 6.387 8.473 21 M_SB1_00001 O19 O 0 10.696 5.111 7.751 22 M_SB1_00001 C20 C 0 11.793 4.846 7.040 23 M_SB1_00001 O20 O 0 12.738 5.561 6.988 24 M_SB1_00001 C21 C 0 11.744 3.502 6.328 25 M_SB1_00001 C22 C 0 12.106 3.672 4.843 26 M_SB1_00001 C23 C 0 10.939 4.267 4.059 27 M_SB1_00001 C24 C 0 9.714 3.363 4.209 28 M_SB1_00001 C25 C 0 9.323 3.218 5.674 29 M_SB1_00001 C26 C 0 8.007 2.869 8.910 30 M_SB1_00001 C27 C 0 8.778 0.759 10.037 31 M_SB1_00001 H51 H 0 6.977 -0.329 8.412 32 M_SB1_00001 H52 H 0 6.207 0.812 9.288 33 M_SB1_00001 H81 H 0 5.141 1.983 5.310 34 M_SB1_00001 H82 H 0 4.384 0.564 5.030 35 M_SB1_00001 H91 H 0 2.539 1.384 6.462 36 M_SB1_00001 H92 H 0 2.682 2.178 5.042 37 M_SB1_00001 H101 H 0 3.845 3.206 7.466 38 M_SB1_00001 H102 H 0 2.331 3.607 7.007 39 M_SB1_00001 H111 H 0 3.156 4.654 5.059 40 M_SB1_00001 H112 H 0 4.675 4.162 5.406 41 M_SB1_00001 H121 H 0 3.259 5.963 7.188 42 M_SB1_00001 H122 H 0 4.175 6.543 5.968 43 M_SB1_00001 H131 H 0 5.148 4.944 8.198 44 M_SB1_00001 H132 H 0 6.083 5.316 6.912 45 M_SB1_00001 H141 H 0 5.863 7.646 7.414 46 M_SB1_00001 H142 H 0 4.904 7.287 8.687 47 M_SB1_00001 H151 H 0 7.000 7.609 9.642 48 M_SB1_00001 H152 H 0 6.838 5.984 9.584 49 M_SB1_00001 H161 H 0 8.185 5.929 7.574 50 M_SB1_00001 H162 H 0 8.364 7.550 7.655 51 M_SB1_00001 H171 H 0 9.446 7.325 9.829 52 M_SB1_00001 H172 H 0 9.260 5.705 9.755 53 M_SB1_00001 H181 H 0 10.870 7.167 7.825 54 M_SB1_00001 H182 H 0 11.521 6.418 9.123 55 M_SB1_00001 H21 H 0 12.440 2.890 6.762 56 M_SB1_00001 H221 H 0 12.352 2.774 4.431 57 M_SB1_00001 H222 H 0 12.919 4.271 4.758 58 M_SB1_00001 H231 H 0 10.716 5.187 4.419 59 M_SB1_00001 H232 H 0 11.180 4.381 3.076 60 M_SB1_00001 H241 H 0 8.943 3.699 3.662 61 M_SB1_00001 H242 H 0 9.951 2.428 3.847 62 M_SB1_00001 H251 H 0 8.556 2.557 5.781 63 M_SB1_00001 H252 H 0 8.986 4.116 6.015 64 M_SB1_00001 H261 H 0 7.597 3.277 8.087 65 M_SB1_00001 H262 H 0 7.403 3.067 9.695 66 M_SB1_00001 H263 H 0 8.897 3.295 9.076 67 M_SB1_00001 H271 H 0 8.208 0.916 10.843 68 M_SB1_00001 H272 H 0 9.701 1.144 10.224 69 M_SB1_00001 H273 H 0 8.902 -0.250 9.936 70 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SB1_00001 N1 C2 SING 1 M_SB1_00001 N1 C21 SING 2 M_SB1_00001 N1 C25 SING 3 M_SB1_00001 C2 O2 DOUB 4 M_SB1_00001 C2 C3 SING 5 M_SB1_00001 C3 O3 DOUB 6 M_SB1_00001 C3 C4 SING 7 M_SB1_00001 C4 C5 SING 8 M_SB1_00001 C4 C26 SING 9 M_SB1_00001 C4 C27 SING 10 M_SB1_00001 C5 O6 SING 11 M_SB1_00001 C5 H51 SING 12 M_SB1_00001 C5 H52 SING 13 M_SB1_00001 O6 C7 SING 14 M_SB1_00001 C7 O7 DOUB 15 M_SB1_00001 C7 C8 SING 16 M_SB1_00001 C8 C9 SING 17 M_SB1_00001 C8 H81 SING 18 M_SB1_00001 C8 H82 SING 19 M_SB1_00001 C9 C10 SING 20 M_SB1_00001 C9 H91 SING 21 M_SB1_00001 C9 H92 SING 22 M_SB1_00001 C10 C11 SING 23 M_SB1_00001 C10 H101 SING 24 M_SB1_00001 C10 H102 SING 25 M_SB1_00001 C11 C12 SING 26 M_SB1_00001 C11 H111 SING 27 M_SB1_00001 C11 H112 SING 28 M_SB1_00001 C12 C13 SING 29 M_SB1_00001 C12 H121 SING 30 M_SB1_00001 C12 H122 SING 31 M_SB1_00001 C13 C14 SING 32 M_SB1_00001 C13 H131 SING 33 M_SB1_00001 C13 H132 SING 34 M_SB1_00001 C14 C15 SING 35 M_SB1_00001 C14 H141 SING 36 M_SB1_00001 C14 H142 SING 37 M_SB1_00001 C15 C16 SING 38 M_SB1_00001 C15 H151 SING 39 M_SB1_00001 C15 H152 SING 40 M_SB1_00001 C16 C17 SING 41 M_SB1_00001 C16 H161 SING 42 M_SB1_00001 C16 H162 SING 43 M_SB1_00001 C17 C18 SING 44 M_SB1_00001 C17 H171 SING 45 M_SB1_00001 C17 H172 SING 46 M_SB1_00001 C18 O19 SING 47 M_SB1_00001 C18 H181 SING 48 M_SB1_00001 C18 H182 SING 49 M_SB1_00001 O19 C20 SING 50 M_SB1_00001 C20 O20 DOUB 51 M_SB1_00001 C20 C21 SING 52 M_SB1_00001 C21 C22 SING 53 M_SB1_00001 C21 H21 SING 54 M_SB1_00001 C22 C23 SING 55 M_SB1_00001 C22 H221 SING 56 M_SB1_00001 C22 H222 SING 57 M_SB1_00001 C23 C24 SING 58 M_SB1_00001 C23 H231 SING 59 M_SB1_00001 C23 H232 SING 60 M_SB1_00001 C24 C25 SING 61 M_SB1_00001 C24 H241 SING 62 M_SB1_00001 C24 H242 SING 63 M_SB1_00001 C25 H251 SING 64 M_SB1_00001 C25 H252 SING 65 M_SB1_00001 C26 H261 SING 66 M_SB1_00001 C26 H262 SING 67 M_SB1_00001 C26 H263 SING 68 M_SB1_00001 C27 H271 SING 69 M_SB1_00001 C27 H272 SING 70 M_SB1_00001 C27 H273 SING 71 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SB1_00001 SMILES 'CC1(COC(=O)CCCCCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O)C' M_SB1_00001 SMILES_CANONICAL 'CC1(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O)C' M_SB1_00001 InChI ;InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1 ; M_SB1_00001 InChIKey VUCSBBBCFXBFFY-IBGZPJMESA-N # _pdbx_chem_comp_model_audit.model_id M_SB1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SBI_00001 # _pdbx_chem_comp_model.id M_SBI_00001 _pdbx_chem_comp_model.comp_id SBI # _pdbx_chem_comp_model_reference.model_id M_SBI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DAFFIZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SBI_00001 experiment_temperature 295.0 M_SBI_00001 publication_doi 10.1107/S0108270185006291 M_SBI_00001 r_factor 4.2 M_SBI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SBI_00001 C1 C 0 2.399 -0.115 9.830 1 M_SBI_00001 F1 F 0 1.245 -0.184 9.065 2 M_SBI_00001 C2 C 0 3.596 0.056 9.202 3 M_SBI_00001 C3 C 0 4.730 0.160 9.969 4 M_SBI_00001 C4 C 0 4.628 0.068 11.360 5 M_SBI_00001 O1 O 0 5.815 0.175 12.043 6 M_SBI_00001 C5 C 0 5.670 0.498 13.449 7 M_SBI_00001 C6 C 0 4.712 -0.433 14.097 8 M_SBI_00001 C7 C 0 3.308 -0.283 13.481 9 M_SBI_00001 C9 C 0 2.581 0.912 14.118 10 M_SBI_00001 O3 O 0 2.893 2.082 14.000 11 M_SBI_00001 N2 N 0 1.515 0.427 14.820 12 M_SBI_00001 C8 C 0 1.417 -0.973 14.685 13 M_SBI_00001 O2 O 0 0.560 -1.678 15.204 14 M_SBI_00001 N1 N 0 2.423 -1.368 13.887 15 M_SBI_00001 C10 C 0 3.413 -0.143 11.976 16 M_SBI_00001 C11 C 0 2.254 -0.222 11.188 17 M_SBI_00001 H2 H 0 3.642 0.256 8.155 18 M_SBI_00001 H3 H 0 5.617 0.454 9.584 19 M_SBI_00001 H51 H 0 6.518 0.294 13.893 20 M_SBI_00001 H52 H 0 5.339 1.606 13.557 21 M_SBI_00001 H61 H 0 5.016 -1.267 14.019 22 M_SBI_00001 H62 H 0 4.731 0.051 15.154 23 M_SBI_00001 HN2 H 0 0.803 0.960 15.427 24 M_SBI_00001 HN1 H 0 2.741 -2.143 13.914 25 M_SBI_00001 H11 H 0 1.419 -0.531 11.665 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SBI_00001 C1 F1 SING 1 M_SBI_00001 C1 C2 DOUB 2 M_SBI_00001 C1 C11 SING 3 M_SBI_00001 C2 C3 SING 4 M_SBI_00001 C2 H2 SING 5 M_SBI_00001 C3 C4 DOUB 6 M_SBI_00001 C3 H3 SING 7 M_SBI_00001 C4 O1 SING 8 M_SBI_00001 C4 C10 SING 9 M_SBI_00001 O1 C5 SING 10 M_SBI_00001 C5 C6 SING 11 M_SBI_00001 C5 H51 SING 12 M_SBI_00001 C5 H52 SING 13 M_SBI_00001 C6 C7 SING 14 M_SBI_00001 C6 H61 SING 15 M_SBI_00001 C6 H62 SING 16 M_SBI_00001 C7 C9 SING 17 M_SBI_00001 C7 N1 SING 18 M_SBI_00001 C7 C10 SING 19 M_SBI_00001 C9 O3 DOUB 20 M_SBI_00001 C9 N2 SING 21 M_SBI_00001 N2 C8 SING 22 M_SBI_00001 N2 HN2 SING 23 M_SBI_00001 C8 O2 DOUB 24 M_SBI_00001 C8 N1 SING 25 M_SBI_00001 N1 HN1 SING 26 M_SBI_00001 C10 C11 DOUB 27 M_SBI_00001 C11 H11 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SBI_00001 SMILES 'c1cc2c(cc1F)C3(CCO2)C(=O)NC(=O)N3' M_SBI_00001 SMILES_CANONICAL 'c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3' M_SBI_00001 InChI ;InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1 ; M_SBI_00001 InChIKey LXANPKRCLVQAOG-NSHDSACASA-N # _pdbx_chem_comp_model_audit.model_id M_SBI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SBT_00001 # _pdbx_chem_comp_model.id M_SBT_00001 _pdbx_chem_comp_model.comp_id SBT # _pdbx_chem_comp_model_reference.model_id M_SBT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CILMIT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SBT_00001 experiment_temperature 273.0 M_SBT_00001 publication_doi 10.1021/ja00323a039 M_SBT_00001 r_factor 4.6 M_SBT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SBT_00001 C1 C 0 -8.251 2.698 8.712 1 M_SBT_00001 C2 C 0 -8.443 3.940 9.302 2 M_SBT_00001 C3 C 0 -9.482 4.927 8.758 3 M_SBT_00001 C4 C 0 -10.493 4.863 9.324 4 M_SBT_00001 OH O 0 -7.667 4.511 10.184 5 M_SBT_00001 H11 H 0 -7.408 2.141 9.304 6 M_SBT_00001 H12 H 0 -8.504 2.390 7.810 7 M_SBT_00001 H13 H 0 -7.658 3.187 8.402 8 M_SBT_00001 H2 H 0 -7.901 4.258 8.712 9 M_SBT_00001 H31 H 0 -9.170 6.023 8.762 10 M_SBT_00001 H32 H 0 -9.800 4.793 7.665 11 M_SBT_00001 H41 H 0 -10.757 3.712 9.401 12 M_SBT_00001 H42 H 0 -10.115 4.965 10.518 13 M_SBT_00001 H43 H 0 -11.312 5.414 9.256 14 M_SBT_00001 HO H 0 -6.802 4.139 10.314 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SBT_00001 C1 C2 SING 1 M_SBT_00001 C1 H11 SING 2 M_SBT_00001 C1 H12 SING 3 M_SBT_00001 C1 H13 SING 4 M_SBT_00001 C2 C3 SING 5 M_SBT_00001 C2 OH SING 6 M_SBT_00001 C2 H2 SING 7 M_SBT_00001 C3 C4 SING 8 M_SBT_00001 C3 H31 SING 9 M_SBT_00001 C3 H32 SING 10 M_SBT_00001 C4 H41 SING 11 M_SBT_00001 C4 H42 SING 12 M_SBT_00001 C4 H43 SING 13 M_SBT_00001 OH HO SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SBT_00001 SMILES 'CCC(C)O' M_SBT_00001 SMILES_CANONICAL 'CC[C@H](C)O' M_SBT_00001 InChI 'InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1' M_SBT_00001 InChIKey BTANRVKWQNVYAZ-BYPYZUCNSA-N # _pdbx_chem_comp_model_audit.model_id M_SBT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SC2_00001 # _pdbx_chem_comp_model.id M_SC2_00001 _pdbx_chem_comp_model.comp_id SC2 # _pdbx_chem_comp_model_reference.model_id M_SC2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NALCYS02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SC2_00001 experiment_temperature 16.0 M_SC2_00001 publication_doi 10.1107/S0567740881006638 M_SC2_00001 r_factor 2.4 M_SC2_00001 all_atoms_have_sites Y M_SC2_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SC2_00001 C C 0 2.054 -2.224 1.105 1 M_SC2_00001 CB C 0 0.235 -0.618 1.683 2 M_SC2_00001 CT C 0 2.643 1.024 2.799 3 M_SC2_00001 CA C 0 1.673 -1.047 1.992 4 M_SC2_00001 N N 0 2.618 0.051 1.883 5 M_SC2_00001 OXT O 0 3.139 -2.051 0.383 6 M_SC2_00001 O O 0 1.378 -3.232 1.109 7 M_SC2_00001 OT O 0 1.847 1.012 3.760 8 M_SC2_00001 CM C 0 3.688 2.086 2.649 9 M_SC2_00001 SG S 0 0.000 0.000 0.000 10 M_SC2_00001 H2 H 0 3.248 0.090 1.094 11 M_SC2_00001 HA H 0 1.684 -1.416 3.028 12 M_SC2_00001 HBC1 H 0 -0.420 -1.486 1.785 13 M_SC2_00001 HBC2 H 0 -0.067 0.148 2.394 14 M_SC2_00001 HXT H 0 3.346 -2.907 -0.163 15 M_SC2_00001 HMC1 H 0 3.247 3.059 2.852 16 M_SC2_00001 HMC2 H 0 4.155 2.090 1.670 17 M_SC2_00001 HMC3 H 0 4.455 1.928 3.408 18 M_SC2_00001 HSG H 0 0.637 1.165 0.167 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SC2_00001 C OXT SING 1 M_SC2_00001 C O DOUB 2 M_SC2_00001 C CA SING 3 M_SC2_00001 CB CA SING 4 M_SC2_00001 CB SG SING 5 M_SC2_00001 CB HBC1 SING 6 M_SC2_00001 CB HBC2 SING 7 M_SC2_00001 CT N SING 8 M_SC2_00001 CT OT DOUB 9 M_SC2_00001 CT CM SING 10 M_SC2_00001 CA N SING 11 M_SC2_00001 CA HA SING 12 M_SC2_00001 N H2 SING 13 M_SC2_00001 OXT HXT SING 14 M_SC2_00001 CM HMC1 SING 15 M_SC2_00001 CM HMC2 SING 16 M_SC2_00001 CM HMC3 SING 17 M_SC2_00001 SG HSG SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SC2_00001 SMILES 'CC(=O)NC(CS)C(=O)O' M_SC2_00001 SMILES_CANONICAL 'CC(=O)N[C@@H](CS)C(=O)O' M_SC2_00001 InChI 'InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1' M_SC2_00001 InChIKey PWKSKIMOESPYIA-BYPYZUCNSA-N # _pdbx_chem_comp_model_audit.model_id M_SC2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SCK_00001 # _pdbx_chem_comp_model.id M_SCK_00001 _pdbx_chem_comp_model.comp_id SCK # _pdbx_chem_comp_model_reference.model_id M_SCK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SUCHOL12 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SCK_00001 experiment_temperature 151.0 M_SCK_00001 publication_doi 10.1107/S0108270111033245 M_SCK_00001 r_factor 1.87 M_SCK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SCK_00001 O13 O 0 11.976 6.550 2.462 1 M_SCK_00001 C12 C 0 10.964 6.549 1.786 2 M_SCK_00001 O14 O 0 9.738 6.612 2.322 3 M_SCK_00001 C15 C 0 9.687 6.758 3.767 4 M_SCK_00001 C16 C 0 9.936 8.199 4.167 5 M_SCK_00001 N17 N 1 8.732 9.097 4.134 6 M_SCK_00001 C20 C 0 8.028 9.019 2.812 7 M_SCK_00001 C19 C 0 7.778 8.756 5.241 8 M_SCK_00001 C18 C 0 9.212 10.506 4.348 9 M_SCK_00001 C11 C 0 10.913 6.462 0.304 10 M_SCK_00001 C6 C 0 12.314 6.606 -0.304 11 M_SCK_00001 C5 C 0 12.263 6.518 -1.786 12 M_SCK_00001 O7 O 0 11.251 6.517 -2.462 13 M_SCK_00001 O4 O 0 13.490 6.456 -2.322 14 M_SCK_00001 C3 C 0 13.541 6.309 -3.767 15 M_SCK_00001 C2 C 0 13.292 4.869 -4.167 16 M_SCK_00001 N1 N 1 14.495 3.971 -4.134 17 M_SCK_00001 C8 C 0 14.016 2.561 -4.348 18 M_SCK_00001 C9 C 0 15.450 4.311 -5.241 19 M_SCK_00001 C10 C 0 15.200 4.048 -2.812 20 M_SCK_00001 H151 H 0 8.825 6.481 4.086 21 M_SCK_00001 H152 H 0 10.352 6.195 4.169 22 M_SCK_00001 H161 H 0 10.627 8.570 3.614 23 M_SCK_00001 H162 H 0 10.330 8.225 5.042 24 M_SCK_00001 H201 H 0 8.665 9.134 2.103 25 M_SCK_00001 H202 H 0 7.603 8.163 2.725 26 M_SCK_00001 H203 H 0 7.365 9.712 2.762 27 M_SCK_00001 H191 H 0 7.489 7.845 5.146 28 M_SCK_00001 H192 H 0 7.015 9.339 5.196 29 M_SCK_00001 H193 H 0 8.216 8.867 6.087 30 M_SCK_00001 H181 H 0 9.722 10.551 5.160 31 M_SCK_00001 H182 H 0 9.764 10.773 3.609 32 M_SCK_00001 H183 H 0 8.456 11.095 4.412 33 M_SCK_00001 H111 H 0 10.538 5.617 0.046 34 M_SCK_00001 H112 H 0 10.344 7.154 -0.039 35 M_SCK_00001 H61 H 0 12.689 7.451 -0.046 36 M_SCK_00001 H62 H 0 12.884 5.913 0.039 37 M_SCK_00001 H31 H 0 14.403 6.586 -4.086 38 M_SCK_00001 H32 H 0 12.875 6.872 -4.169 39 M_SCK_00001 H21 H 0 12.898 4.843 -5.042 40 M_SCK_00001 H22 H 0 12.601 4.498 -3.614 41 M_SCK_00001 H81 H 0 13.506 2.516 -5.160 42 M_SCK_00001 H82 H 0 13.464 2.294 -3.609 43 M_SCK_00001 H83 H 0 14.771 1.972 -4.412 44 M_SCK_00001 H91 H 0 15.738 5.222 -5.146 45 M_SCK_00001 H92 H 0 16.212 3.729 -5.196 46 M_SCK_00001 H93 H 0 15.012 4.201 -6.087 47 M_SCK_00001 H101 H 0 14.562 3.933 -2.103 48 M_SCK_00001 H102 H 0 15.624 4.904 -2.725 49 M_SCK_00001 H103 H 0 15.862 3.355 -2.762 50 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SCK_00001 O13 C12 DOUB 1 M_SCK_00001 C12 O14 SING 2 M_SCK_00001 C12 C11 SING 3 M_SCK_00001 O14 C15 SING 4 M_SCK_00001 C15 C16 SING 5 M_SCK_00001 C15 H151 SING 6 M_SCK_00001 C15 H152 SING 7 M_SCK_00001 C16 N17 SING 8 M_SCK_00001 C16 H161 SING 9 M_SCK_00001 C16 H162 SING 10 M_SCK_00001 N17 C20 SING 11 M_SCK_00001 N17 C19 SING 12 M_SCK_00001 N17 C18 SING 13 M_SCK_00001 C20 H201 SING 14 M_SCK_00001 C20 H202 SING 15 M_SCK_00001 C20 H203 SING 16 M_SCK_00001 C19 H191 SING 17 M_SCK_00001 C19 H192 SING 18 M_SCK_00001 C19 H193 SING 19 M_SCK_00001 C18 H181 SING 20 M_SCK_00001 C18 H182 SING 21 M_SCK_00001 C18 H183 SING 22 M_SCK_00001 C11 C6 SING 23 M_SCK_00001 C11 H111 SING 24 M_SCK_00001 C11 H112 SING 25 M_SCK_00001 C6 C5 SING 26 M_SCK_00001 C6 H61 SING 27 M_SCK_00001 C6 H62 SING 28 M_SCK_00001 C5 O7 DOUB 29 M_SCK_00001 C5 O4 SING 30 M_SCK_00001 O4 C3 SING 31 M_SCK_00001 C3 C2 SING 32 M_SCK_00001 C3 H31 SING 33 M_SCK_00001 C3 H32 SING 34 M_SCK_00001 C2 N1 SING 35 M_SCK_00001 C2 H21 SING 36 M_SCK_00001 C2 H22 SING 37 M_SCK_00001 N1 C8 SING 38 M_SCK_00001 N1 C9 SING 39 M_SCK_00001 N1 C10 SING 40 M_SCK_00001 C8 H81 SING 41 M_SCK_00001 C8 H82 SING 42 M_SCK_00001 C8 H83 SING 43 M_SCK_00001 C9 H91 SING 44 M_SCK_00001 C9 H92 SING 45 M_SCK_00001 C9 H93 SING 46 M_SCK_00001 C10 H101 SING 47 M_SCK_00001 C10 H102 SING 48 M_SCK_00001 C10 H103 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SCK_00001 SMILES 'C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C' M_SCK_00001 SMILES_CANONICAL 'C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C' M_SCK_00001 InChI ;InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 ; M_SCK_00001 InChIKey AXOIZCJOOAYSMI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SCK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SCN_00001 # _pdbx_chem_comp_model.id M_SCN_00001 _pdbx_chem_comp_model.comp_id SCN # _pdbx_chem_comp_model_reference.model_id M_SCN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HOYLOX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SCN_00001 experiment_temperature 295.0 M_SCN_00001 publication_doi 10.1039/b819805e M_SCN_00001 r_factor 0.72 M_SCN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SCN_00001 S S -1 9.910 11.127 0.350 1 M_SCN_00001 C C 0 10.714 9.770 0.805 2 M_SCN_00001 N N 0 11.274 8.828 1.121 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SCN_00001 S C SING 1 M_SCN_00001 C N TRIP 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SCN_00001 SMILES 'C(#N)[S-]' M_SCN_00001 SMILES_CANONICAL 'C(#N)[S-]' M_SCN_00001 InChI InChI=1S/CHNS/c2-1-3/h3H/p-1 M_SCN_00001 InChIKey ZMZDMBWJUHKJPS-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_SCN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SCT_00001 # _pdbx_chem_comp_model.id M_SCT_00001 _pdbx_chem_comp_model.comp_id SCT # _pdbx_chem_comp_model_reference.model_id M_SCT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YESMIS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SCT_00001 experiment_temperature 295.0 M_SCT_00001 publication_doi '10.1016/S0040-4039(00)78359-6' M_SCT_00001 r_factor 4.0 M_SCT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SCT_00001 O16 O 0 6.908 2.599 8.941 1 M_SCT_00001 O18 O 0 9.888 5.721 8.236 2 M_SCT_00001 O9 O 0 5.295 3.269 6.968 3 M_SCT_00001 O7 O 0 2.819 4.765 3.504 4 M_SCT_00001 N8 N 0 6.195 4.913 5.691 5 M_SCT_00001 N5 N 0 4.123 4.044 5.222 6 M_SCT_00001 C1 C 0 8.890 3.522 7.833 7 M_SCT_00001 C10 C 0 8.740 4.881 8.472 8 M_SCT_00001 C14 C 0 7.520 5.556 7.798 9 M_SCT_00001 C17 C 0 7.459 4.950 6.424 10 M_SCT_00001 C13 C 0 8.246 3.664 6.444 11 M_SCT_00001 C12 C 0 8.269 2.411 8.640 12 M_SCT_00001 C11 C 0 5.225 4.045 6.046 13 M_SCT_00001 C15 C 0 8.727 4.823 5.603 14 M_SCT_00001 C6 C 0 3.913 4.864 4.111 15 M_SCT_00001 C4 C 0 4.967 5.784 3.816 16 M_SCT_00001 C2 C 0 6.030 5.794 4.612 17 M_SCT_00001 C3 C 0 4.762 6.683 2.625 18 M_SCT_00001 H16 H 0 6.355 2.702 8.110 19 M_SCT_00001 H18 H 0 10.673 5.299 8.599 20 M_SCT_00001 H1 H 0 9.797 3.322 7.766 21 M_SCT_00001 H10 H 0 8.544 4.719 9.449 22 M_SCT_00001 H141 H 0 6.691 5.431 8.236 23 M_SCT_00001 H142 H 0 7.679 6.472 7.730 24 M_SCT_00001 H13 H 0 7.954 2.781 6.082 25 M_SCT_00001 H121 H 0 8.330 1.490 8.110 26 M_SCT_00001 H122 H 0 8.748 2.293 9.413 27 M_SCT_00001 H151 H 0 9.512 5.299 5.847 28 M_SCT_00001 H152 H 0 8.677 4.745 4.598 29 M_SCT_00001 H2 H 0 6.691 6.472 4.471 30 M_SCT_00001 H3C1 H 0 4.746 6.169 1.846 31 M_SCT_00001 H3C2 H 0 4.033 7.223 2.697 32 M_SCT_00001 H3C3 H 0 5.499 7.170 2.444 33 M_SCT_00001 HN1 H 0 3.483 3.361 5.431 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SCT_00001 O16 C12 SING 1 M_SCT_00001 O16 H16 SING 2 M_SCT_00001 O18 C10 SING 3 M_SCT_00001 O18 H18 SING 4 M_SCT_00001 O9 C11 DOUB 5 M_SCT_00001 O7 C6 DOUB 6 M_SCT_00001 N8 C17 SING 7 M_SCT_00001 N8 C11 SING 8 M_SCT_00001 N8 C2 SING 9 M_SCT_00001 N5 C11 SING 10 M_SCT_00001 N5 C6 SING 11 M_SCT_00001 C1 C10 SING 12 M_SCT_00001 C1 C13 SING 13 M_SCT_00001 C1 C12 SING 14 M_SCT_00001 C1 H1 SING 15 M_SCT_00001 C10 C14 SING 16 M_SCT_00001 C10 H10 SING 17 M_SCT_00001 C14 C17 SING 18 M_SCT_00001 C14 H141 SING 19 M_SCT_00001 C14 H142 SING 20 M_SCT_00001 C17 C13 SING 21 M_SCT_00001 C17 C15 SING 22 M_SCT_00001 C13 C15 SING 23 M_SCT_00001 C13 H13 SING 24 M_SCT_00001 C12 H121 SING 25 M_SCT_00001 C12 H122 SING 26 M_SCT_00001 C15 H151 SING 27 M_SCT_00001 C15 H152 SING 28 M_SCT_00001 C6 C4 SING 29 M_SCT_00001 C4 C2 DOUB 30 M_SCT_00001 C4 C3 SING 31 M_SCT_00001 C2 H2 SING 32 M_SCT_00001 C3 H3C1 SING 33 M_SCT_00001 C3 H3C2 SING 34 M_SCT_00001 C3 H3C3 SING 35 M_SCT_00001 HN1 N5 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SCT_00001 SMILES 'Cc1cn(c(=O)[nH]c1=O)C23CC2C(C(C3)O)CO' M_SCT_00001 SMILES_CANONICAL 'Cc1cn(c(=O)[nH]c1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO' M_SCT_00001 InChI ;InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1 ; M_SCT_00001 InChIKey XRMLXZVSFIBRRJ-PEFMBERDSA-N # _pdbx_chem_comp_model_audit.model_id M_SCT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SDA_00001 # _pdbx_chem_comp_model.id M_SDA_00001 _pdbx_chem_comp_model.comp_id SDA # _pdbx_chem_comp_model_reference.model_id M_SDA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VABFAH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SDA_00001 experiment_temperature 93.0 M_SDA_00001 publication_doi 10.1107/S1600536810040584 M_SDA_00001 r_factor 2.93 M_SDA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SDA_00001 S1 S 0 4.677 4.665 4.430 1 M_SDA_00001 N13 N 0 5.493 5.234 3.167 2 M_SDA_00001 O12 O 0 4.266 5.815 5.186 3 M_SDA_00001 O11 O 0 5.522 3.678 5.055 4 M_SDA_00001 C2 C 0 3.229 3.848 3.860 5 M_SDA_00001 C7 C 0 3.138 2.457 3.852 6 M_SDA_00001 C6 C 0 1.992 1.869 3.362 7 M_SDA_00001 CL8 CL 0 1.856 0.138 3.403 8 M_SDA_00001 C5 C 0 0.912 2.600 2.832 9 M_SDA_00001 N10 N 0 -0.191 2.009 2.314 10 M_SDA_00001 C4 C 0 1.066 4.005 2.865 11 M_SDA_00001 CL9 CL 0 -0.228 4.977 2.238 12 M_SDA_00001 C3 C 0 2.182 4.629 3.369 13 M_SDA_00001 H131 H 0 5.121 5.861 2.823 14 M_SDA_00001 H132 H 0 5.690 4.610 2.605 15 M_SDA_00001 H7 H 0 3.853 1.924 4.179 16 M_SDA_00001 H101 H 0 -0.243 1.213 2.296 17 M_SDA_00001 H102 H 0 -0.848 2.464 2.085 18 M_SDA_00001 H3 H 0 2.239 5.577 3.382 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SDA_00001 S1 N13 SING 1 M_SDA_00001 S1 O12 DOUB 2 M_SDA_00001 S1 O11 DOUB 3 M_SDA_00001 S1 C2 SING 4 M_SDA_00001 N13 H131 SING 5 M_SDA_00001 N13 H132 SING 6 M_SDA_00001 C2 C7 SING 7 M_SDA_00001 C2 C3 DOUB 8 M_SDA_00001 C7 C6 DOUB 9 M_SDA_00001 C7 H7 SING 10 M_SDA_00001 C6 CL8 SING 11 M_SDA_00001 C6 C5 SING 12 M_SDA_00001 C5 N10 SING 13 M_SDA_00001 C5 C4 DOUB 14 M_SDA_00001 N10 H101 SING 15 M_SDA_00001 N10 H102 SING 16 M_SDA_00001 C4 CL9 SING 17 M_SDA_00001 C4 C3 SING 18 M_SDA_00001 C3 H3 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SDA_00001 SMILES 'c1c(cc(c(c1Cl)N)Cl)S(=O)(=O)N' M_SDA_00001 SMILES_CANONICAL 'c1c(cc(c(c1Cl)N)Cl)S(=O)(=O)N' M_SDA_00001 InChI 'InChI=1S/C6H6Cl2N2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)' M_SDA_00001 InChIKey DVZMRTJKNJKEGV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SDA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SE4_00001 # _pdbx_chem_comp_model.id M_SE4_00001 _pdbx_chem_comp_model.comp_id SE4 # _pdbx_chem_comp_model_reference.model_id M_SE4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ISOMUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SE4_00001 experiment_temperature 120.0 M_SE4_00001 publication_doi 10.1039/c1ce05170a M_SE4_00001 r_factor 1.88 M_SE4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SE4_00001 SE SE 0 22.132 1.655 1.684 1 M_SE4_00001 O1 O 0 22.972 1.640 0.290 2 M_SE4_00001 O2 O 0 20.517 1.581 1.430 3 M_SE4_00001 O3 O -1 22.583 0.366 2.593 4 M_SE4_00001 O4 O -1 22.468 3.020 2.523 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SE4_00001 SE O1 DOUB 1 M_SE4_00001 SE O2 DOUB 2 M_SE4_00001 SE O3 SING 3 M_SE4_00001 SE O4 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SE4_00001 SMILES '[O-][Se](=O)(=O)[O-]' M_SE4_00001 SMILES_CANONICAL '[O-][Se](=O)(=O)[O-]' M_SE4_00001 InChI 'InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2' M_SE4_00001 InChIKey QYHFIVBSNOWOCQ-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_SE4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SEK_00001 # _pdbx_chem_comp_model.id M_SEK_00001 _pdbx_chem_comp_model.comp_id SEK # _pdbx_chem_comp_model_reference.model_id M_SEK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HUHCIW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SEK_00001 experiment_temperature 200.0 M_SEK_00001 publication_doi '10.1002/1099-0682(200210)2002:10<2701::AID-EJIC2701>3.0.CO;2-G' M_SEK_00001 r_factor 2.13 M_SEK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SEK_00001 SE SE -1 5.699 3.211 4.976 1 M_SEK_00001 C C 0 5.302 2.206 6.435 2 M_SEK_00001 N N 0 5.082 1.548 7.347 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SEK_00001 SE C SING 1 M_SEK_00001 C N TRIP 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SEK_00001 SMILES 'C(#N)[Se-]' M_SEK_00001 SMILES_CANONICAL 'C(#N)[Se-]' M_SEK_00001 InChI InChI=1S/CHNSe/c2-1-3/h3H/p-1 M_SEK_00001 InChIKey CRDYSYOERSZTHZ-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_SEK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SEY_00001 # _pdbx_chem_comp_model.id M_SEY_00001 _pdbx_chem_comp_model.comp_id SEY # _pdbx_chem_comp_model_reference.model_id M_SEY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEURSL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SEY_00001 experiment_temperature 295.0 M_SEY_00001 publication_doi None M_SEY_00001 r_factor 4.1 M_SEY_00001 all_atoms_have_sites Y M_SEY_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SEY_00001 SE SE 0 1.181 7.072 3.484 1 M_SEY_00001 C C 0 2.164 8.288 4.504 2 M_SEY_00001 N2 N 0 3.078 7.875 5.349 3 M_SEY_00001 N1 N 0 1.938 9.583 4.395 4 M_SEY_00001 H2 H 0 3.513 8.522 5.820 5 M_SEY_00001 H3 H 0 1.385 9.885 3.982 6 M_SEY_00001 H4 H 0 2.440 10.136 4.861 7 M_SEY_00001 H1 H 0 3.393 6.999 5.376 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SEY_00001 SE C DOUB 1 M_SEY_00001 N2 C SING 2 M_SEY_00001 C N1 SING 3 M_SEY_00001 N2 H2 SING 4 M_SEY_00001 N1 H3 SING 5 M_SEY_00001 N1 H4 SING 6 M_SEY_00001 N2 H1 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SEY_00001 SMILES 'C(=[Se])(N)N' M_SEY_00001 SMILES_CANONICAL 'C(=[Se])(N)N' M_SEY_00001 InChI 'InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4)' M_SEY_00001 InChIKey IYKVLICPFCEZOF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SEY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SHA_00001 # _pdbx_chem_comp_model.id M_SHA_00001 _pdbx_chem_comp_model.comp_id SHA # _pdbx_chem_comp_model_reference.model_id M_SHA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SALHXA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SHA_00001 experiment_temperature 295.0 M_SHA_00001 publication_doi 10.1107/S0567740878004513 M_SHA_00001 r_factor 3.7 M_SHA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SHA_00001 C1 C 0 -8.634 0.112 -4.478 1 M_SHA_00001 C2 C 0 -7.853 0.722 -3.495 2 M_SHA_00001 C3 C 0 -6.872 1.622 -3.800 3 M_SHA_00001 C4 C 0 -6.641 1.961 -5.127 4 M_SHA_00001 C5 C 0 -7.399 1.383 -6.122 5 M_SHA_00001 C6 C 0 -8.390 0.468 -5.812 6 M_SHA_00001 O6 O 0 -9.130 -0.130 -6.778 7 M_SHA_00001 C7 C 0 -9.663 -0.871 -4.041 8 M_SHA_00001 O7 O 0 -9.843 -1.130 -2.823 9 M_SHA_00001 N8 N 0 -10.379 -1.473 -4.964 10 M_SHA_00001 O9 O 0 -11.260 -2.499 -4.638 11 M_SHA_00001 H2 H 0 -8.032 0.493 -2.586 12 M_SHA_00001 H3 H 0 -6.352 2.037 -3.136 13 M_SHA_00001 H4 H 0 -5.931 2.631 -5.385 14 M_SHA_00001 H5 H 0 -7.245 1.571 -7.022 15 M_SHA_00001 HO6 H 0 -9.053 0.212 -7.435 16 M_SHA_00001 HN8 H 0 -10.330 -1.313 -5.823 17 M_SHA_00001 HO9 H 0 -11.916 -2.106 -4.199 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SHA_00001 C1 C2 DOUB 1 M_SHA_00001 C1 C6 SING 2 M_SHA_00001 C1 C7 SING 3 M_SHA_00001 C2 C3 SING 4 M_SHA_00001 C2 H2 SING 5 M_SHA_00001 C3 C4 DOUB 6 M_SHA_00001 C3 H3 SING 7 M_SHA_00001 C4 C5 SING 8 M_SHA_00001 C4 H4 SING 9 M_SHA_00001 C5 C6 DOUB 10 M_SHA_00001 C5 H5 SING 11 M_SHA_00001 C6 O6 SING 12 M_SHA_00001 O6 HO6 SING 13 M_SHA_00001 C7 O7 DOUB 14 M_SHA_00001 C7 N8 SING 15 M_SHA_00001 N8 O9 SING 16 M_SHA_00001 N8 HN8 SING 17 M_SHA_00001 O9 HO9 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SHA_00001 SMILES 'c1ccc(c(c1)C(=O)NO)O' M_SHA_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)NO)O' M_SHA_00001 InChI 'InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)' M_SHA_00001 InChIKey HBROZNQEVUILML-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SHA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SHF_00001 # _pdbx_chem_comp_model.id M_SHF_00001 _pdbx_chem_comp_model.comp_id SHF # _pdbx_chem_comp_model_reference.model_id M_SHF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NIPPEJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SHF_00001 experiment_temperature 100.0 M_SHF_00001 publication_doi 10.1107/S1600536813021090 M_SHF_00001 r_factor 4.0 M_SHF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SHF_00001 C4 C 0 3.372 4.835 7.442 1 M_SHF_00001 C5 C 0 3.638 6.198 6.872 2 M_SHF_00001 C3 C 0 2.259 4.732 8.448 3 M_SHF_00001 C2 C 0 1.889 3.311 8.842 4 M_SHF_00001 C1 C 0 0.776 3.296 9.862 5 M_SHF_00001 O4 O 0 4.023 3.853 7.111 6 M_SHF_00001 O1 O 0 0.261 4.282 10.323 7 M_SHF_00001 OH1 O 0 0.409 2.056 10.200 8 M_SHF_00001 H51 H 0 4.522 6.209 6.447 9 M_SHF_00001 H52 H 0 3.614 6.863 7.591 10 M_SHF_00001 H53 H 0 2.953 6.413 6.205 11 M_SHF_00001 H31 H 0 2.523 5.227 9.264 12 M_SHF_00001 H32 H 0 1.455 5.175 8.076 13 M_SHF_00001 H21 H 0 2.684 2.857 9.218 14 M_SHF_00001 H22 H 0 1.603 2.811 8.038 15 M_SHF_00001 HO1 H 0 -0.207 2.137 10.745 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SHF_00001 C4 C5 SING 1 M_SHF_00001 C4 C3 SING 2 M_SHF_00001 C4 O4 DOUB 3 M_SHF_00001 C5 H51 SING 4 M_SHF_00001 C5 H52 SING 5 M_SHF_00001 C5 H53 SING 6 M_SHF_00001 C3 C2 SING 7 M_SHF_00001 C3 H31 SING 8 M_SHF_00001 C3 H32 SING 9 M_SHF_00001 C2 C1 SING 10 M_SHF_00001 C2 H21 SING 11 M_SHF_00001 C2 H22 SING 12 M_SHF_00001 C1 O1 DOUB 13 M_SHF_00001 C1 OH1 SING 14 M_SHF_00001 OH1 HO1 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SHF_00001 SMILES 'CC(=O)CCC(=O)O' M_SHF_00001 SMILES_CANONICAL 'CC(=O)CCC(=O)O' M_SHF_00001 InChI 'InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)' M_SHF_00001 InChIKey JOOXCMJARBKPKM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SHF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SHH_00001 # _pdbx_chem_comp_model.id M_SHH_00001 _pdbx_chem_comp_model.comp_id SHH # _pdbx_chem_comp_model_reference.model_id M_SHH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IQILAW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SHH_00001 experiment_temperature 100.0 M_SHH_00001 publication_doi 10.1016/j.jinorgbio.2011.03.003 M_SHH_00001 r_factor 4.85 M_SHH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SHH_00001 O1 O 0 -5.546 4.367 3.865 1 M_SHH_00001 O2 O 0 -3.589 5.787 2.629 2 M_SHH_00001 N1 N 0 -4.188 4.168 4.066 3 M_SHH_00001 C1 C 0 -3.291 4.876 3.406 4 M_SHH_00001 C2 C 0 -1.854 4.498 3.697 5 M_SHH_00001 C3 C 0 -1.063 4.228 2.426 6 M_SHH_00001 C4 C 0 0.368 3.799 2.732 7 M_SHH_00001 C5 C 0 1.184 3.518 1.484 8 M_SHH_00001 C6 C 0 2.620 3.120 1.791 9 M_SHH_00001 C7 C 0 3.403 2.854 0.517 10 M_SHH_00001 C8 C 0 4.839 2.458 0.744 11 M_SHH_00001 O3 O 0 5.430 2.680 1.802 12 M_SHH_00001 N2 N 0 5.429 1.860 -0.316 13 M_SHH_00001 C9 C 0 6.755 1.401 -0.429 14 M_SHH_00001 C10 C 0 7.227 1.139 -1.716 15 M_SHH_00001 C11 C 0 8.518 0.673 -1.904 16 M_SHH_00001 C12 C 0 9.352 0.463 -0.815 17 M_SHH_00001 C13 C 0 8.879 0.716 0.460 18 M_SHH_00001 C14 C 0 7.588 1.179 0.668 19 M_SHH_00001 HO1 H 0 -5.726 3.869 3.200 20 M_SHH_00001 HN1 H 0 -3.965 3.526 4.658 21 M_SHH_00001 H21 H 0 -1.421 5.231 4.201 22 M_SHH_00001 H22 H 0 -1.841 3.688 4.267 23 M_SHH_00001 H31 H 0 -1.513 3.517 1.905 24 M_SHH_00001 H32 H 0 -1.047 5.048 1.871 25 M_SHH_00001 H41 H 0 0.814 4.512 3.254 26 M_SHH_00001 H42 H 0 0.346 2.983 3.293 27 M_SHH_00001 H51 H 0 0.751 2.790 0.971 28 M_SHH_00001 H52 H 0 1.190 4.328 0.913 29 M_SHH_00001 H61 H 0 3.061 3.846 2.301 30 M_SHH_00001 H62 H 0 2.622 2.305 2.354 31 M_SHH_00001 H71 H 0 2.950 2.132 0.013 32 M_SHH_00001 H72 H 0 3.383 3.670 -0.044 33 M_SHH_00001 HN2 H 0 4.961 1.820 -1.085 34 M_SHH_00001 H101 H 0 6.661 1.281 -2.466 35 M_SHH_00001 H111 H 0 8.833 0.497 -2.782 36 M_SHH_00001 H121 H 0 10.239 0.149 -0.944 37 M_SHH_00001 H131 H 0 9.449 0.571 1.206 38 M_SHH_00001 H141 H 0 7.273 1.343 1.550 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SHH_00001 O1 N1 SING 1 M_SHH_00001 O1 HO1 SING 2 M_SHH_00001 O2 C1 DOUB 3 M_SHH_00001 N1 C1 SING 4 M_SHH_00001 N1 HN1 SING 5 M_SHH_00001 C1 C2 SING 6 M_SHH_00001 C2 C3 SING 7 M_SHH_00001 C2 H21 SING 8 M_SHH_00001 C2 H22 SING 9 M_SHH_00001 C3 C4 SING 10 M_SHH_00001 C3 H31 SING 11 M_SHH_00001 C3 H32 SING 12 M_SHH_00001 C4 C5 SING 13 M_SHH_00001 C4 H41 SING 14 M_SHH_00001 C4 H42 SING 15 M_SHH_00001 C5 C6 SING 16 M_SHH_00001 C5 H51 SING 17 M_SHH_00001 C5 H52 SING 18 M_SHH_00001 C6 C7 SING 19 M_SHH_00001 C6 H61 SING 20 M_SHH_00001 C6 H62 SING 21 M_SHH_00001 C7 C8 SING 22 M_SHH_00001 C7 H71 SING 23 M_SHH_00001 C7 H72 SING 24 M_SHH_00001 C8 O3 DOUB 25 M_SHH_00001 C8 N2 SING 26 M_SHH_00001 N2 C9 SING 27 M_SHH_00001 N2 HN2 SING 28 M_SHH_00001 C9 C10 DOUB 29 M_SHH_00001 C9 C14 SING 30 M_SHH_00001 C10 C11 SING 31 M_SHH_00001 C10 H101 SING 32 M_SHH_00001 C11 C12 DOUB 33 M_SHH_00001 C11 H111 SING 34 M_SHH_00001 C12 C13 SING 35 M_SHH_00001 C12 H121 SING 36 M_SHH_00001 C13 C14 DOUB 37 M_SHH_00001 C13 H131 SING 38 M_SHH_00001 C14 H141 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SHH_00001 SMILES 'c1ccc(cc1)NC(=O)CCCCCCC(=O)NO' M_SHH_00001 SMILES_CANONICAL 'c1ccc(cc1)NC(=O)CCCCCCC(=O)NO' M_SHH_00001 InChI ;InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) ; M_SHH_00001 InChIKey WAEXFXRVDQXREF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SHH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SHV_00001 # _pdbx_chem_comp_model.id M_SHV_00001 _pdbx_chem_comp_model.comp_id SHV # _pdbx_chem_comp_model_reference.model_id M_SHV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUNZEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SHV_00001 experiment_temperature 180.0 M_SHV_00001 publication_doi 10.1039/b208904a M_SHV_00001 r_factor 4.36 M_SHV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SHV_00001 C1 C 0 3.117 3.417 2.298 1 M_SHV_00001 O1 O 0 2.718 2.168 2.087 2 M_SHV_00001 O2 O 0 4.158 3.853 1.872 3 M_SHV_00001 C2 C 0 2.127 4.185 3.129 4 M_SHV_00001 C3 C 0 2.478 5.641 3.381 5 M_SHV_00001 C4 C 0 1.378 6.340 4.170 6 M_SHV_00001 C5 C 0 1.648 7.808 4.460 7 M_SHV_00001 C6 C 0 0.574 8.433 5.340 8 M_SHV_00001 C7 C 0 0.824 9.900 5.664 9 M_SHV_00001 HO1 H 0 3.337 1.704 1.563 10 M_SHV_00001 H21 H 0 2.032 3.729 4.003 11 M_SHV_00001 H22 H 0 1.246 4.148 2.678 12 M_SHV_00001 H31 H 0 3.328 5.692 3.886 13 M_SHV_00001 H32 H 0 2.607 6.104 2.516 14 M_SHV_00001 H41 H 0 0.530 6.269 3.663 15 M_SHV_00001 H42 H 0 1.254 5.865 5.029 16 M_SHV_00001 H51 H 0 2.525 7.893 4.910 17 M_SHV_00001 H52 H 0 1.696 8.304 3.604 18 M_SHV_00001 H61 H 0 0.518 7.924 6.187 19 M_SHV_00001 H62 H 0 -0.301 8.352 4.883 20 M_SHV_00001 H71 H 0 0.864 10.417 4.832 21 M_SHV_00001 H72 H 0 0.096 10.239 6.225 22 M_SHV_00001 H73 H 0 1.675 9.988 6.144 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SHV_00001 C1 O1 SING 1 M_SHV_00001 C1 O2 DOUB 2 M_SHV_00001 C1 C2 SING 3 M_SHV_00001 O1 HO1 SING 4 M_SHV_00001 C2 C3 SING 5 M_SHV_00001 C2 H21 SING 6 M_SHV_00001 C2 H22 SING 7 M_SHV_00001 C3 C4 SING 8 M_SHV_00001 C3 H31 SING 9 M_SHV_00001 C3 H32 SING 10 M_SHV_00001 C4 C5 SING 11 M_SHV_00001 C4 H41 SING 12 M_SHV_00001 C4 H42 SING 13 M_SHV_00001 C5 C6 SING 14 M_SHV_00001 C5 H51 SING 15 M_SHV_00001 C5 H52 SING 16 M_SHV_00001 C6 C7 SING 17 M_SHV_00001 C6 H61 SING 18 M_SHV_00001 C6 H62 SING 19 M_SHV_00001 C7 H71 SING 20 M_SHV_00001 C7 H72 SING 21 M_SHV_00001 C7 H73 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SHV_00001 SMILES 'CCCCCCC(=O)O' M_SHV_00001 SMILES_CANONICAL 'CCCCCCC(=O)O' M_SHV_00001 InChI 'InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)' M_SHV_00001 InChIKey MNWFXJYAOYHMED-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SHV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SIN_00001 # _pdbx_chem_comp_model.id M_SIN_00001 _pdbx_chem_comp_model.comp_id SIN # _pdbx_chem_comp_model_reference.model_id M_SIN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EFAPUY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SIN_00001 experiment_temperature 100.0 M_SIN_00001 publication_doi 10.1107/S1600536812046156 M_SIN_00001 r_factor 2.41 M_SIN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SIN_00001 C1 C 0 1.075 0.899 -0.938 1 M_SIN_00001 O1 O 0 1.031 1.981 -0.381 2 M_SIN_00001 O2 O 0 0.251 0.544 -1.905 3 M_SIN_00001 C2 C 0 2.072 -0.181 -0.601 4 M_SIN_00001 C3 C 0 2.937 0.181 0.601 5 M_SIN_00001 C4 C 0 3.934 -0.899 0.938 6 M_SIN_00001 O3 O 0 3.978 -1.981 0.381 7 M_SIN_00001 O4 O 0 4.759 -0.544 1.905 8 M_SIN_00001 HO2 H 0 -0.258 1.134 -2.112 9 M_SIN_00001 H21 H 0 1.587 -1.022 -0.411 10 M_SIN_00001 H22 H 0 2.656 -0.338 -1.385 11 M_SIN_00001 H31 H 0 3.423 1.022 0.411 12 M_SIN_00001 H32 H 0 2.353 0.338 1.385 13 M_SIN_00001 HO4 H 0 5.267 -1.134 2.112 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SIN_00001 C1 O1 DOUB 1 M_SIN_00001 C1 O2 SING 2 M_SIN_00001 C1 C2 SING 3 M_SIN_00001 O2 HO2 SING 4 M_SIN_00001 C2 C3 SING 5 M_SIN_00001 C2 H21 SING 6 M_SIN_00001 C2 H22 SING 7 M_SIN_00001 C3 C4 SING 8 M_SIN_00001 C3 H31 SING 9 M_SIN_00001 C3 H32 SING 10 M_SIN_00001 C4 O3 DOUB 11 M_SIN_00001 C4 O4 SING 12 M_SIN_00001 O4 HO4 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SIN_00001 SMILES 'C(CC(=O)O)C(=O)O' M_SIN_00001 SMILES_CANONICAL 'C(CC(=O)O)C(=O)O' M_SIN_00001 InChI 'InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)' M_SIN_00001 InChIKey KDYFGRWQOYBRFD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SIN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SK7_00001 # _pdbx_chem_comp_model.id M_SK7_00001 _pdbx_chem_comp_model.comp_id SK7 # _pdbx_chem_comp_model_reference.model_id M_SK7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OZATUF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SK7_00001 experiment_temperature 295.0 M_SK7_00001 publication_doi 10.1016/j.jfluchem.2011.06.002 M_SK7_00001 r_factor 4.34 M_SK7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SK7_00001 N1 N 0 2.385 6.207 4.322 1 M_SK7_00001 C6 C 0 1.997 7.567 3.922 2 M_SK7_00001 O1 O 0 1.304 5.348 2.490 3 M_SK7_00001 O2 O 0 3.246 2.409 5.291 4 M_SK7_00001 N2 N 0 2.336 3.918 3.898 5 M_SK7_00001 C1 C 0 1.968 5.175 3.506 6 M_SK7_00001 C2 C 0 3.008 3.594 5.053 7 M_SK7_00001 C3 C 0 3.414 4.705 5.878 8 M_SK7_00001 C4 C 0 4.202 4.375 7.114 9 M_SK7_00001 C5 C 0 3.105 5.967 5.490 10 M_SK7_00001 C11 C 0 3.557 7.174 6.214 11 M_SK7_00001 C12 C 0 3.197 7.529 7.440 12 M_SK7_00001 C14 C 0 3.737 8.786 8.078 13 M_SK7_00001 C13 C 0 2.261 6.720 8.295 14 M_SK7_00001 O4 O 0 4.804 9.373 7.360 15 M_SK7_00001 O3 O 0 1.337 7.569 8.986 16 M_SK7_00001 H1 H 0 1.280 7.522 3.285 17 M_SK7_00001 H2 H 0 1.706 8.057 4.695 18 M_SK7_00001 H3 H 0 2.749 8.012 3.526 19 M_SK7_00001 H4 H 0 2.198 3.253 3.344 20 M_SK7_00001 H5 H 0 3.607 4.065 7.800 21 M_SK7_00001 H6 H 0 4.841 3.689 6.911 22 M_SK7_00001 H7 H 0 4.662 5.160 7.419 23 M_SK7_00001 H8 H 0 4.148 7.736 5.768 24 M_SK7_00001 H11 H 0 3.017 9.432 8.154 25 M_SK7_00001 H12 H 0 4.041 8.577 8.975 26 M_SK7_00001 H13 H 0 2.774 6.208 8.940 27 M_SK7_00001 H14 H 0 1.772 6.097 7.736 28 M_SK7_00001 H15 H 0 4.516 9.873 6.688 29 M_SK7_00001 H16 H 0 1.485 7.442 9.880 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SK7_00001 O4 C14 SING 1 M_SK7_00001 C4 C3 SING 2 M_SK7_00001 C13 C12 SING 3 M_SK7_00001 C13 O3 SING 4 M_SK7_00001 O2 C2 DOUB 5 M_SK7_00001 C12 C14 SING 6 M_SK7_00001 C12 C11 DOUB 7 M_SK7_00001 C3 C2 SING 8 M_SK7_00001 C3 C5 DOUB 9 M_SK7_00001 C2 N2 SING 10 M_SK7_00001 C11 C5 SING 11 M_SK7_00001 C5 N1 SING 12 M_SK7_00001 N2 C1 SING 13 M_SK7_00001 N1 C1 SING 14 M_SK7_00001 N1 C6 SING 15 M_SK7_00001 C1 O1 DOUB 16 M_SK7_00001 C6 H1 SING 17 M_SK7_00001 C6 H2 SING 18 M_SK7_00001 C6 H3 SING 19 M_SK7_00001 N2 H4 SING 20 M_SK7_00001 C4 H5 SING 21 M_SK7_00001 C4 H6 SING 22 M_SK7_00001 C4 H7 SING 23 M_SK7_00001 C11 H8 SING 24 M_SK7_00001 C14 H11 SING 25 M_SK7_00001 C14 H12 SING 26 M_SK7_00001 C13 H13 SING 27 M_SK7_00001 C13 H14 SING 28 M_SK7_00001 O4 H15 SING 29 M_SK7_00001 O3 H16 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SK7_00001 SMILES 'Cc1c(n(c(=O)[nH]c1=O)C)C=C(CO)CO' M_SK7_00001 SMILES_CANONICAL 'Cc1c(n(c(=O)[nH]c1=O)C)C=C(CO)CO' M_SK7_00001 InChI ;InChI=1S/C10H14N2O4/c1-6-8(3-7(4-13)5-14)12(2)10(16)11-9(6)15/h3,13-14H,4-5H2,1-2H3,(H,11,15,16) ; M_SK7_00001 InChIKey BIORUVJYBNBNNA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SK7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SLB_00001 # _pdbx_chem_comp_model.id M_SLB_00001 _pdbx_chem_comp_model.comp_id SLB # _pdbx_chem_comp_model_reference.model_id M_SLB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SIALAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SLB_00001 experiment_temperature 295.0 M_SLB_00001 publication_doi 10.1107/S0567740873005698 M_SLB_00001 r_factor 4.9 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SLB_00001 C1 C 0 -0.772 1.571 2.818 1 M_SLB_00001 C2 C 0 -2.118 1.366 2.119 2 M_SLB_00001 C3 C 0 -1.971 1.177 0.602 3 M_SLB_00001 C4 C 0 -3.324 1.177 -0.090 4 M_SLB_00001 C5 C 0 -4.096 2.427 0.285 5 M_SLB_00001 C6 C 0 -4.199 2.524 1.810 6 M_SLB_00001 C7 C 0 -4.870 3.795 2.299 7 M_SLB_00001 C8 C 0 -5.169 3.736 3.801 8 M_SLB_00001 C9 C 0 -5.574 5.082 4.361 9 M_SLB_00001 C10 C 0 -5.908 3.388 -1.063 10 M_SLB_00001 C11 C 0 -7.303 3.214 -1.566 11 M_SLB_00001 N5 N 0 -5.426 2.413 -0.298 12 M_SLB_00001 O1A O 0 -0.295 0.760 3.560 13 M_SLB_00001 O1B O 0 -0.191 2.688 2.539 14 M_SLB_00001 O2 O 0 -2.733 0.268 2.734 15 M_SLB_00001 O4 O 0 -3.130 1.120 -1.509 16 M_SLB_00001 O6 O 0 -2.881 2.531 2.390 17 M_SLB_00001 O7 O 0 -4.119 4.957 1.946 18 M_SLB_00001 O8 O 0 -6.237 2.793 3.945 19 M_SLB_00001 O9 O 0 -5.781 4.982 5.770 20 M_SLB_00001 O10 O 0 -5.260 4.407 -1.334 21 M_SLB_00001 H31 H 0 -1.455 0.407 0.328 22 M_SLB_00001 H32 H 0 -1.565 1.716 0.312 23 M_SLB_00001 H4 H 0 -3.848 0.419 0.168 24 M_SLB_00001 H5 H 0 -3.719 3.304 0.015 25 M_SLB_00001 H6 H 0 -4.742 1.690 2.103 26 M_SLB_00001 H7 H 0 -5.815 3.927 1.783 27 M_SLB_00001 H8 H 0 -4.263 3.342 4.359 28 M_SLB_00001 H91 H 0 -4.609 5.655 4.291 29 M_SLB_00001 H92 H 0 -6.428 5.261 3.887 30 M_SLB_00001 H111 H 0 -7.079 3.091 -2.636 31 M_SLB_00001 H112 H 0 -7.679 2.453 -1.326 32 M_SLB_00001 H113 H 0 -7.645 3.774 -1.471 33 M_SLB_00001 HN5 H 0 -5.947 1.779 -0.122 34 M_SLB_00001 HOB1 H 0 0.635 2.741 3.006 35 M_SLB_00001 HO2 H 0 -2.136 -0.117 3.365 36 M_SLB_00001 HO4 H 0 -3.533 0.496 -1.837 37 M_SLB_00001 HO7 H 0 -3.111 4.931 2.218 38 M_SLB_00001 HO8 H 0 -6.346 2.453 4.618 39 M_SLB_00001 HO9 H 0 -6.662 4.778 5.876 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SLB_00001 C1 C2 SING 1 M_SLB_00001 C1 O1A DOUB 2 M_SLB_00001 C1 O1B SING 3 M_SLB_00001 C2 C3 SING 4 M_SLB_00001 C2 O2 SING 5 M_SLB_00001 C2 O6 SING 6 M_SLB_00001 C3 C4 SING 7 M_SLB_00001 C3 H31 SING 8 M_SLB_00001 C3 H32 SING 9 M_SLB_00001 C4 C5 SING 10 M_SLB_00001 C4 O4 SING 11 M_SLB_00001 C4 H4 SING 12 M_SLB_00001 C5 C6 SING 13 M_SLB_00001 C5 N5 SING 14 M_SLB_00001 C5 H5 SING 15 M_SLB_00001 C6 C7 SING 16 M_SLB_00001 C6 O6 SING 17 M_SLB_00001 C6 H6 SING 18 M_SLB_00001 C7 C8 SING 19 M_SLB_00001 C7 O7 SING 20 M_SLB_00001 C7 H7 SING 21 M_SLB_00001 C8 C9 SING 22 M_SLB_00001 C8 O8 SING 23 M_SLB_00001 C8 H8 SING 24 M_SLB_00001 C9 O9 SING 25 M_SLB_00001 C9 H91 SING 26 M_SLB_00001 C9 H92 SING 27 M_SLB_00001 C10 C11 SING 28 M_SLB_00001 C10 N5 SING 29 M_SLB_00001 C10 O10 DOUB 30 M_SLB_00001 C11 H111 SING 31 M_SLB_00001 C11 H112 SING 32 M_SLB_00001 C11 H113 SING 33 M_SLB_00001 N5 HN5 SING 34 M_SLB_00001 O1B HOB1 SING 35 M_SLB_00001 O2 HO2 SING 36 M_SLB_00001 O4 HO4 SING 37 M_SLB_00001 O7 HO7 SING 38 M_SLB_00001 O8 HO8 SING 39 M_SLB_00001 O9 HO9 SING 40 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SLB_00001 SMILES 'CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O' M_SLB_00001 SMILES_CANONICAL 'CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O' M_SLB_00001 InChI ;InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1 ; M_SLB_00001 InChIKey SQVRNKJHWKZAKO-PFQGKNLYSA-N # _pdbx_chem_comp_model_audit.model_id M_SLB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SLI_00001 # _pdbx_chem_comp_model.id M_SLI_00001 _pdbx_chem_comp_model.comp_id SLI # _pdbx_chem_comp_model_reference.model_id M_SLI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIXDOD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SLI_00001 experiment_temperature 295.0 M_SLI_00001 publication_doi 10.1107/S010827018609580X M_SLI_00001 r_factor 5.0 M_SLI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SLI_00001 N N 0 1.562 8.038 0.930 1 M_SLI_00001 C1 C 0 1.907 5.167 0.420 2 M_SLI_00001 O1 O 0 2.827 5.978 -0.185 3 M_SLI_00001 C2 C 0 0.788 5.754 1.016 4 M_SLI_00001 O2 O 0 -0.636 7.644 1.307 5 M_SLI_00001 C3 C 0 -0.140 4.908 1.628 6 M_SLI_00001 C4 C 0 0.034 3.540 1.661 7 M_SLI_00001 C5 C 0 1.145 2.988 1.055 8 M_SLI_00001 C6 C 0 2.078 3.795 0.429 9 M_SLI_00001 C7 C 0 0.509 7.218 1.075 10 M_SLI_00001 C8 C 0 1.606 9.450 0.943 11 M_SLI_00001 C9 C 0 0.573 10.264 1.363 12 M_SLI_00001 C10 C 0 0.744 11.632 1.334 13 M_SLI_00001 C11 C 0 1.917 12.200 0.929 14 M_SLI_00001 C12 C 0 2.952 11.393 0.529 15 M_SLI_00001 C13 C 0 2.801 10.017 0.538 16 M_SLI_00001 HN H 0 2.369 7.556 0.667 17 M_SLI_00001 HO1 H 0 3.559 5.489 -0.567 18 M_SLI_00001 H3 H 0 -0.959 5.330 2.033 19 M_SLI_00001 H4 H 0 -0.628 2.993 2.111 20 M_SLI_00001 H5 H 0 1.267 2.020 1.009 21 M_SLI_00001 H6 H 0 2.887 3.422 -0.039 22 M_SLI_00001 H9 H 0 -0.264 9.848 1.567 23 M_SLI_00001 H10 H 0 0.000 12.215 1.606 24 M_SLI_00001 H11 H 0 2.027 13.176 0.947 25 M_SLI_00001 H12 H 0 3.812 11.729 0.225 26 M_SLI_00001 H13 H 0 3.548 9.422 0.272 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SLI_00001 N C7 SING 1 M_SLI_00001 N C8 SING 2 M_SLI_00001 C1 O1 SING 3 M_SLI_00001 C1 C2 DOUB 4 M_SLI_00001 C1 C6 SING 5 M_SLI_00001 C2 C3 SING 6 M_SLI_00001 C2 C7 SING 7 M_SLI_00001 O2 C7 DOUB 8 M_SLI_00001 C3 C4 DOUB 9 M_SLI_00001 C4 C5 SING 10 M_SLI_00001 C5 C6 DOUB 11 M_SLI_00001 C8 C9 DOUB 12 M_SLI_00001 C8 C13 SING 13 M_SLI_00001 C9 C10 SING 14 M_SLI_00001 C10 C11 DOUB 15 M_SLI_00001 C11 C12 SING 16 M_SLI_00001 C12 C13 DOUB 17 M_SLI_00001 N HN SING 18 M_SLI_00001 O1 HO1 SING 19 M_SLI_00001 C3 H3 SING 20 M_SLI_00001 C4 H4 SING 21 M_SLI_00001 C5 H5 SING 22 M_SLI_00001 C6 H6 SING 23 M_SLI_00001 C9 H9 SING 24 M_SLI_00001 C10 H10 SING 25 M_SLI_00001 C11 H11 SING 26 M_SLI_00001 C12 H12 SING 27 M_SLI_00001 C13 H13 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SLI_00001 SMILES 'c1ccc(cc1)NC(=O)c2ccccc2O' M_SLI_00001 SMILES_CANONICAL 'c1ccc(cc1)NC(=O)c2ccccc2O' M_SLI_00001 InChI ;InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) ; M_SLI_00001 InChIKey WKEDVNSFRWHDNR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SLI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SMB_00001 # _pdbx_chem_comp_model.id M_SMB_00001 _pdbx_chem_comp_model.comp_id SMB # _pdbx_chem_comp_model_reference.model_id M_SMB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIJYEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SMB_00001 experiment_temperature 295.0 M_SMB_00001 publication_doi 10.1023/A:1008063309710 M_SMB_00001 r_factor 7.6 M_SMB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SMB_00001 C1 C 0 -2.057 0.420 -5.405 1 M_SMB_00001 C2 C 0 -0.857 1.423 -5.468 2 M_SMB_00001 C3 C 0 -1.162 2.472 -4.622 3 M_SMB_00001 C4 C 0 0.178 3.389 -4.730 4 M_SMB_00001 C5 C 0 -1.426 2.106 -3.173 5 M_SMB_00001 O1 O 0 -2.326 2.793 -2.575 6 M_SMB_00001 O2 O 0 -0.719 1.338 -2.599 7 M_SMB_00001 H11 H 0 -2.973 0.864 -5.693 8 M_SMB_00001 H12 H 0 -2.263 0.094 -4.439 9 M_SMB_00001 H13 H 0 -1.944 -0.380 -5.975 10 M_SMB_00001 H21 H 0 -0.072 0.984 -5.143 11 M_SMB_00001 H22 H 0 -0.546 1.781 -6.535 12 M_SMB_00001 H3 H 0 -2.041 2.813 -4.983 13 M_SMB_00001 H41 H 0 0.225 3.802 -5.664 14 M_SMB_00001 H42 H 0 0.259 4.021 -4.012 15 M_SMB_00001 H43 H 0 1.000 2.802 -4.579 16 M_SMB_00001 HO1 H 0 -2.457 2.687 -1.634 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SMB_00001 C1 C2 SING 1 M_SMB_00001 C1 H11 SING 2 M_SMB_00001 C1 H12 SING 3 M_SMB_00001 C1 H13 SING 4 M_SMB_00001 C2 C3 SING 5 M_SMB_00001 C2 H21 SING 6 M_SMB_00001 C2 H22 SING 7 M_SMB_00001 C3 C4 SING 8 M_SMB_00001 C3 C5 SING 9 M_SMB_00001 C3 H3 SING 10 M_SMB_00001 C4 H41 SING 11 M_SMB_00001 C4 H42 SING 12 M_SMB_00001 C4 H43 SING 13 M_SMB_00001 C5 O1 SING 14 M_SMB_00001 C5 O2 DOUB 15 M_SMB_00001 O1 HO1 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SMB_00001 SMILES 'CCC(C)C(=O)O' M_SMB_00001 SMILES_CANONICAL 'CC[C@H](C)C(=O)O' M_SMB_00001 InChI 'InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1' M_SMB_00001 InChIKey WLAMNBDJUVNPJU-BYPYZUCNSA-N # _pdbx_chem_comp_model_audit.model_id M_SMB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SML_00001 # _pdbx_chem_comp_model.id M_SML_00001 _pdbx_chem_comp_model.comp_id SML # _pdbx_chem_comp_model_reference.model_id M_SML_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MPSUFO01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SML_00001 experiment_temperature 295.0 M_SML_00001 publication_doi 10.1107/S0108270191012520 M_SML_00001 r_factor 4.5 M_SML_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SML_00001 C32 C 0 3.711 2.215 1.157 1 M_SML_00001 S33 S 0 2.336 1.268 1.685 2 M_SML_00001 O34 O 0 2.211 0.135 0.810 3 M_SML_00001 O35 O 0 2.478 1.010 3.097 4 M_SML_00001 C36 C 0 0.931 2.312 1.459 5 M_SML_00001 C37 C 0 0.691 3.322 2.385 6 M_SML_00001 C38 C 0 -0.424 4.111 2.233 7 M_SML_00001 C39 C 0 -1.293 3.895 1.169 8 M_SML_00001 C40 C 0 -1.044 2.896 0.263 9 M_SML_00001 C41 C 0 0.067 2.095 0.395 10 M_SML_00001 H321 H 0 3.764 2.801 1.612 11 M_SML_00001 H322 H 0 3.561 2.556 0.232 12 M_SML_00001 H323 H 0 4.477 1.683 1.320 13 M_SML_00001 H371 H 0 1.362 3.401 3.114 14 M_SML_00001 H381 H 0 -0.625 4.720 2.953 15 M_SML_00001 H391 H 0 -2.010 4.429 1.048 16 M_SML_00001 H401 H 0 -1.618 2.738 -0.454 17 M_SML_00001 H411 H 0 0.215 1.410 -0.191 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SML_00001 C32 S33 SING 1 M_SML_00001 C32 H321 SING 2 M_SML_00001 C32 H322 SING 3 M_SML_00001 C32 H323 SING 4 M_SML_00001 S33 O34 DOUB 5 M_SML_00001 S33 O35 DOUB 6 M_SML_00001 S33 C36 SING 7 M_SML_00001 C36 C37 DOUB 8 M_SML_00001 C36 C41 SING 9 M_SML_00001 C37 C38 SING 10 M_SML_00001 C37 H371 SING 11 M_SML_00001 C38 C39 DOUB 12 M_SML_00001 C38 H381 SING 13 M_SML_00001 C39 C40 SING 14 M_SML_00001 C39 H391 SING 15 M_SML_00001 C40 C41 DOUB 16 M_SML_00001 C40 H401 SING 17 M_SML_00001 C41 H411 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SML_00001 SMILES 'CS(=O)(=O)c1ccccc1' M_SML_00001 SMILES_CANONICAL 'CS(=O)(=O)c1ccccc1' M_SML_00001 InChI 'InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3' M_SML_00001 InChIKey JCDWETOKTFWTHA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SML_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SMN_00001 # _pdbx_chem_comp_model.id M_SMN_00001 _pdbx_chem_comp_model.comp_id SMN # _pdbx_chem_comp_model_reference.model_id M_SMN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NONZOF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SMN_00001 experiment_temperature 295.0 M_SMN_00001 publication_doi None M_SMN_00001 r_factor 2.5 M_SMN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SMN_00001 C1 C 0 10.304 1.219 10.428 1 M_SMN_00001 C2 C 0 9.990 0.110 11.206 2 M_SMN_00001 C3 C 0 10.302 0.092 12.563 3 M_SMN_00001 C4 C 0 10.936 1.156 13.141 4 M_SMN_00001 C5 C 0 11.261 2.257 12.375 5 M_SMN_00001 C6 C 0 10.933 2.303 11.018 6 M_SMN_00001 C7 C 0 9.918 1.241 8.958 7 M_SMN_00001 C10 C 0 8.481 1.766 8.838 8 M_SMN_00001 O8 O 0 10.812 2.048 8.228 9 M_SMN_00001 O11 O 0 8.203 2.913 8.590 10 M_SMN_00001 O12 O 0 7.611 0.817 9.039 11 M_SMN_00001 H2 H 0 9.568 -0.622 10.825 12 M_SMN_00001 H3 H 0 10.075 -0.651 13.080 13 M_SMN_00001 H4 H 0 11.143 1.133 14.043 14 M_SMN_00001 H5 H 0 11.701 2.977 12.758 15 M_SMN_00001 H6 H 0 11.137 3.059 10.512 16 M_SMN_00001 H7 H 0 9.961 0.329 8.603 17 M_SMN_00001 HO8 H 0 10.538 2.167 7.512 18 M_SMN_00001 HO2 H 0 6.834 1.140 9.032 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SMN_00001 C1 C2 DOUB 1 M_SMN_00001 C1 C6 SING 2 M_SMN_00001 C1 C7 SING 3 M_SMN_00001 C2 C3 SING 4 M_SMN_00001 C2 H2 SING 5 M_SMN_00001 C3 C4 DOUB 6 M_SMN_00001 C3 H3 SING 7 M_SMN_00001 C4 C5 SING 8 M_SMN_00001 C4 H4 SING 9 M_SMN_00001 C5 C6 DOUB 10 M_SMN_00001 C5 H5 SING 11 M_SMN_00001 C6 H6 SING 12 M_SMN_00001 C7 C10 SING 13 M_SMN_00001 C7 O8 SING 14 M_SMN_00001 C7 H7 SING 15 M_SMN_00001 C10 O11 DOUB 16 M_SMN_00001 C10 O12 SING 17 M_SMN_00001 O8 HO8 SING 18 M_SMN_00001 O12 HO2 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SMN_00001 SMILES 'c1ccc(cc1)C(C(=O)O)O' M_SMN_00001 SMILES_CANONICAL 'c1ccc(cc1)[C@@H](C(=O)O)O' M_SMN_00001 InChI 'InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1' M_SMN_00001 InChIKey IWYDHOAUDWTVEP-ZETCQYMHSA-N # _pdbx_chem_comp_model_audit.model_id M_SMN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SMS_00001 # _pdbx_chem_comp_model.id M_SMS_00001 _pdbx_chem_comp_model.comp_id SMS # _pdbx_chem_comp_model_reference.model_id M_SMS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEQJUT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SMS_00001 experiment_temperature 295.0 M_SMS_00001 publication_doi 10.1021/jm970790w M_SMS_00001 r_factor 3.9 M_SMS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SMS_00001 S2 S 0 -6.305 3.916 5.346 1 M_SMS_00001 N1 N 0 -7.627 3.937 6.226 2 M_SMS_00001 O10 O 0 -6.639 4.095 4.006 3 M_SMS_00001 O9 O 0 -5.365 4.760 5.934 4 M_SMS_00001 O8 O 0 -5.808 2.433 5.533 5 M_SMS_00001 C1 C 0 -4.586 2.084 4.845 6 M_SMS_00001 C2 C 0 -4.310 0.619 5.157 7 M_SMS_00001 C3 C 0 -4.189 0.251 6.638 8 M_SMS_00001 C4 C 0 -2.761 0.126 7.125 9 M_SMS_00001 C5 C 0 -1.859 -0.667 6.158 10 M_SMS_00001 C6 C 0 -2.456 -0.826 4.805 11 M_SMS_00001 O3 O 0 -3.142 0.368 4.410 12 M_SMS_00001 O5 O 0 -0.657 0.142 6.042 13 M_SMS_00001 S1 S 0 -0.716 1.501 6.767 14 M_SMS_00001 O7 O 0 -0.526 2.539 5.842 15 M_SMS_00001 O6 O 0 0.099 1.477 7.888 16 M_SMS_00001 O4 O 0 -2.231 1.476 7.147 17 M_SMS_00001 O2 O 0 -4.771 -1.031 6.727 18 M_SMS_00001 C7 C 0 -5.834 -1.055 5.777 19 M_SMS_00001 C9 C 0 -7.121 -0.524 6.353 20 M_SMS_00001 C8 C 0 -5.982 -2.466 5.262 21 M_SMS_00001 O1 O 0 -5.362 -0.196 4.707 22 M_SMS_00001 HN11 H 0 -7.510 3.777 7.206 23 M_SMS_00001 HN12 H 0 -8.289 3.493 5.744 24 M_SMS_00001 HC11 H 0 -3.862 2.629 5.162 25 M_SMS_00001 HC12 H 0 -4.692 2.208 3.901 26 M_SMS_00001 HC3 H 0 -4.602 0.937 7.168 27 M_SMS_00001 HC4 H 0 -2.766 -0.327 7.972 28 M_SMS_00001 HC5 H 0 -1.712 -1.555 6.494 29 M_SMS_00001 HC61 H 0 -3.079 -1.556 4.819 30 M_SMS_00001 HC62 H 0 -1.759 -1.013 4.174 31 M_SMS_00001 HC91 H 0 -7.704 -0.498 5.593 32 M_SMS_00001 HC92 H 0 -7.011 0.363 6.705 33 M_SMS_00001 HC93 H 0 -7.503 -1.090 7.030 34 M_SMS_00001 HC81 H 0 -5.212 -2.796 4.797 35 M_SMS_00001 HC82 H 0 -6.123 -2.987 6.056 36 M_SMS_00001 HC83 H 0 -6.754 -2.532 4.697 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SMS_00001 S2 N1 SING 1 M_SMS_00001 S2 O10 DOUB 2 M_SMS_00001 S2 O9 DOUB 3 M_SMS_00001 S2 O8 SING 4 M_SMS_00001 N1 HN11 SING 5 M_SMS_00001 N1 HN12 SING 6 M_SMS_00001 O8 C1 SING 7 M_SMS_00001 C1 C2 SING 8 M_SMS_00001 C1 HC11 SING 9 M_SMS_00001 C1 HC12 SING 10 M_SMS_00001 C2 C3 SING 11 M_SMS_00001 C2 O3 SING 12 M_SMS_00001 C2 O1 SING 13 M_SMS_00001 C3 C4 SING 14 M_SMS_00001 C3 O2 SING 15 M_SMS_00001 C3 HC3 SING 16 M_SMS_00001 C4 C5 SING 17 M_SMS_00001 C4 O4 SING 18 M_SMS_00001 C4 HC4 SING 19 M_SMS_00001 C5 C6 SING 20 M_SMS_00001 C5 O5 SING 21 M_SMS_00001 C5 HC5 SING 22 M_SMS_00001 C6 O3 SING 23 M_SMS_00001 C6 HC61 SING 24 M_SMS_00001 C6 HC62 SING 25 M_SMS_00001 O5 S1 SING 26 M_SMS_00001 S1 O7 DOUB 27 M_SMS_00001 S1 O6 DOUB 28 M_SMS_00001 S1 O4 SING 29 M_SMS_00001 O2 C7 SING 30 M_SMS_00001 C7 C9 SING 31 M_SMS_00001 C7 C8 SING 32 M_SMS_00001 C7 O1 SING 33 M_SMS_00001 C9 HC91 SING 34 M_SMS_00001 C9 HC92 SING 35 M_SMS_00001 C9 HC93 SING 36 M_SMS_00001 C8 HC81 SING 37 M_SMS_00001 C8 HC82 SING 38 M_SMS_00001 C8 HC83 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SMS_00001 SMILES 'CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C' M_SMS_00001 SMILES_CANONICAL 'CC1(O[C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C' M_SMS_00001 InChI ;InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1 ; M_SMS_00001 InChIKey GGOAQSGCBDRTHT-JAKMQLQISA-N # _pdbx_chem_comp_model_audit.model_id M_SMS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SNL_00001 # _pdbx_chem_comp_model.id M_SNL_00001 _pdbx_chem_comp_model.comp_id SNL # _pdbx_chem_comp_model_reference.model_id M_SNL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ATPRCL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SNL_00001 experiment_temperature 295.0 M_SNL_00001 publication_doi 10.1107/S0108270189006554 M_SNL_00001 r_factor 4.7 M_SNL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SNL_00001 C8 C 0 3.351 7.933 -3.964 1 M_SNL_00001 C4 C 0 5.354 5.115 -2.384 2 M_SNL_00001 C5 C 0 4.216 5.994 -2.861 3 M_SNL_00001 C2 C 0 4.483 5.021 1.459 4 M_SNL_00001 C6 C 0 4.007 7.089 -1.795 5 M_SNL_00001 C1 C 0 5.756 4.268 1.922 6 M_SNL_00001 C3 C 0 5.105 4.549 -0.990 7 M_SNL_00001 C7 C 0 3.066 8.070 -2.517 8 M_SNL_00001 C9 C 0 4.436 6.843 -4.103 9 M_SNL_00001 C10 C 0 2.957 5.126 -3.064 10 M_SNL_00001 C11 C 0 3.295 4.086 1.442 11 M_SNL_00001 C12 C 0 5.776 4.044 3.455 12 M_SNL_00001 C13 C 0 5.857 7.406 -4.272 13 M_SNL_00001 C14 C 0 6.365 6.779 -5.496 14 M_SNL_00001 C15 C 0 5.282 5.983 -6.079 15 M_SNL_00001 C16 C 0 4.028 10.401 0.676 16 M_SNL_00001 C17 C 0 4.952 11.560 0.855 17 M_SNL_00001 C18 C 0 5.661 5.285 4.166 18 M_SNL_00001 C19 C 0 4.793 6.294 3.613 19 M_SNL_00001 C20 C 0 4.208 6.175 2.422 20 M_SNL_00001 C21 C 0 3.172 7.159 1.951 21 M_SNL_00001 C22 C 0 3.449 7.720 0.604 22 M_SNL_00001 C23 C 0 3.690 6.580 -0.437 23 M_SNL_00001 C24 C 0 4.775 5.624 0.055 24 M_SNL_00001 O57 O 0 5.281 5.369 -7.103 25 M_SNL_00001 O58 O 0 4.221 6.053 -5.325 26 M_SNL_00001 O59 O 0 2.858 10.525 0.568 27 M_SNL_00001 O60 O 0 6.242 5.478 5.264 28 M_SNL_00001 S61 S 0 4.869 8.865 0.663 29 M_SNL_00001 H81 H 0 2.625 7.516 -4.255 30 M_SNL_00001 H82 H 0 3.556 8.672 -4.312 31 M_SNL_00001 H41 H 0 6.139 5.536 -2.451 32 M_SNL_00001 H42 H 0 5.451 4.347 -3.020 33 M_SNL_00001 H6 H 0 4.805 7.604 -1.653 34 M_SNL_00001 H11 H 0 6.615 4.831 1.672 35 M_SNL_00001 H12 H 0 5.917 3.412 1.368 36 M_SNL_00001 H31 H 0 5.885 3.918 -0.760 37 M_SNL_00001 H32 H 0 4.350 3.918 -1.045 38 M_SNL_00001 H71 H 0 3.154 8.947 -1.957 39 M_SNL_00001 H72 H 0 2.149 7.814 -2.204 40 M_SNL_00001 H101 H 0 2.254 5.580 -3.267 41 M_SNL_00001 H102 H 0 2.784 4.644 -2.204 42 M_SNL_00001 H103 H 0 2.985 4.424 -3.761 43 M_SNL_00001 H111 H 0 3.376 3.169 1.102 44 M_SNL_00001 H112 H 0 3.059 3.731 2.336 45 M_SNL_00001 H113 H 0 2.445 4.435 1.178 46 M_SNL_00001 H121 H 0 6.499 3.588 3.666 47 M_SNL_00001 H122 H 0 5.070 3.335 3.533 48 M_SNL_00001 H131 H 0 6.340 7.384 -3.609 49 M_SNL_00001 H132 H 0 5.800 8.177 -4.255 50 M_SNL_00001 H141 H 0 7.060 6.174 -5.186 51 M_SNL_00001 H142 H 0 6.700 7.384 -6.041 52 M_SNL_00001 H171 H 0 5.123 11.753 0.152 53 M_SNL_00001 H172 H 0 5.684 11.335 1.216 54 M_SNL_00001 H173 H 0 4.604 12.205 1.216 55 M_SNL_00001 H19 H 0 4.583 7.054 3.989 56 M_SNL_00001 H211 H 0 3.143 7.913 2.602 57 M_SNL_00001 H212 H 0 2.307 6.735 1.729 58 M_SNL_00001 H22 H 0 2.784 8.221 0.418 59 M_SNL_00001 H23 H 0 2.879 6.064 -0.627 60 M_SNL_00001 H24 H 0 5.599 6.152 0.114 61 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SNL_00001 C8 C7 SING 1 M_SNL_00001 C8 C9 SING 2 M_SNL_00001 C8 H81 SING 3 M_SNL_00001 C8 H82 SING 4 M_SNL_00001 C4 C5 SING 5 M_SNL_00001 C4 C3 SING 6 M_SNL_00001 C4 H41 SING 7 M_SNL_00001 C4 H42 SING 8 M_SNL_00001 C5 C6 SING 9 M_SNL_00001 C5 C9 SING 10 M_SNL_00001 C5 C10 SING 11 M_SNL_00001 C2 C1 SING 12 M_SNL_00001 C2 C11 SING 13 M_SNL_00001 C2 C20 SING 14 M_SNL_00001 C2 C24 SING 15 M_SNL_00001 C6 C7 SING 16 M_SNL_00001 C6 C23 SING 17 M_SNL_00001 C6 H6 SING 18 M_SNL_00001 C1 C12 SING 19 M_SNL_00001 C1 H11 SING 20 M_SNL_00001 C1 H12 SING 21 M_SNL_00001 C3 C24 SING 22 M_SNL_00001 C3 H31 SING 23 M_SNL_00001 C3 H32 SING 24 M_SNL_00001 C7 H71 SING 25 M_SNL_00001 C7 H72 SING 26 M_SNL_00001 C9 C13 SING 27 M_SNL_00001 C9 O58 SING 28 M_SNL_00001 C10 H101 SING 29 M_SNL_00001 C10 H102 SING 30 M_SNL_00001 C10 H103 SING 31 M_SNL_00001 C11 H111 SING 32 M_SNL_00001 C11 H112 SING 33 M_SNL_00001 C11 H113 SING 34 M_SNL_00001 C12 C18 SING 35 M_SNL_00001 C12 H121 SING 36 M_SNL_00001 C12 H122 SING 37 M_SNL_00001 C13 C14 SING 38 M_SNL_00001 C13 H131 SING 39 M_SNL_00001 C13 H132 SING 40 M_SNL_00001 C14 C15 SING 41 M_SNL_00001 C14 H141 SING 42 M_SNL_00001 C14 H142 SING 43 M_SNL_00001 C15 O57 DOUB 44 M_SNL_00001 C15 O58 SING 45 M_SNL_00001 C16 C17 SING 46 M_SNL_00001 C16 O59 DOUB 47 M_SNL_00001 C16 S61 SING 48 M_SNL_00001 C17 H171 SING 49 M_SNL_00001 C17 H172 SING 50 M_SNL_00001 C17 H173 SING 51 M_SNL_00001 C18 C19 SING 52 M_SNL_00001 C18 O60 DOUB 53 M_SNL_00001 C19 C20 DOUB 54 M_SNL_00001 C19 H19 SING 55 M_SNL_00001 C20 C21 SING 56 M_SNL_00001 C21 C22 SING 57 M_SNL_00001 C21 H211 SING 58 M_SNL_00001 C21 H212 SING 59 M_SNL_00001 C22 C23 SING 60 M_SNL_00001 C22 S61 SING 61 M_SNL_00001 C22 H22 SING 62 M_SNL_00001 C23 C24 SING 63 M_SNL_00001 C23 H23 SING 64 M_SNL_00001 C24 H24 SING 65 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SNL_00001 SMILES 'CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C' M_SNL_00001 SMILES_CANONICAL ;CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C ; M_SNL_00001 InChI ;InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 ; M_SNL_00001 InChIKey LXMSZDCAJNLERA-ZHYRCANASA-N # _pdbx_chem_comp_model_audit.model_id M_SNL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SNP_00001 # _pdbx_chem_comp_model.id M_SNP_00001 _pdbx_chem_comp_model.comp_id SNP # _pdbx_chem_comp_model_reference.model_id M_SNP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PROPRA10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SNP_00001 experiment_temperature 295.0 M_SNP_00001 publication_doi 10.1107/S0567740877002544 M_SNP_00001 r_factor 2.1 M_SNP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SNP_00001 C1 C 0 2.867 0.620 -4.565 1 M_SNP_00001 C2 C 0 2.376 -0.005 -5.683 2 M_SNP_00001 C3 C 0 2.993 0.332 -6.944 3 M_SNP_00001 C4 C 0 4.007 1.240 -7.012 4 M_SNP_00001 C5 C 0 5.567 2.846 -5.878 5 M_SNP_00001 C6 C 0 6.019 3.456 -4.737 6 M_SNP_00001 C7 C 0 5.461 3.120 -3.478 7 M_SNP_00001 C8 C 0 4.444 2.187 -3.398 8 M_SNP_00001 C9 C 0 3.936 1.577 -4.568 9 M_SNP_00001 C10 C 0 4.522 1.889 -5.855 10 M_SNP_00001 O1 O 0 2.355 0.407 -3.293 11 M_SNP_00001 C11 C 0 1.235 -0.495 -3.142 12 M_SNP_00001 C12 C 0 0.954 -0.466 -1.630 13 M_SNP_00001 O2 O 0 -0.270 -1.173 -1.405 14 M_SNP_00001 C13 C 0 2.080 -1.134 -0.862 15 M_SNP_00001 N1 N 0 1.851 -1.010 0.598 16 M_SNP_00001 C14 C 0 3.001 -1.500 1.397 17 M_SNP_00001 C15 C 0 2.567 -1.485 2.862 18 M_SNP_00001 C16 C 0 4.228 -0.625 1.152 19 M_SNP_00001 H2 H 0 1.409 -0.644 -5.719 20 M_SNP_00001 H3 H 0 2.648 -0.226 -7.834 21 M_SNP_00001 H4 H 0 4.470 1.543 -7.965 22 M_SNP_00001 H5 H 0 6.003 3.216 -6.842 23 M_SNP_00001 H6 H 0 7.031 4.100 -4.648 24 M_SNP_00001 H7 H 0 5.873 3.735 -2.455 25 M_SNP_00001 H8 H 0 4.083 1.884 -2.376 26 M_SNP_00001 H112 H 0 0.216 -0.135 -3.734 27 M_SNP_00001 H111 H 0 1.455 -1.524 -3.421 28 M_SNP_00001 H12 H 0 0.870 0.562 -1.280 29 M_SNP_00001 H2O1 H 0 -0.915 -0.760 -1.227 30 M_SNP_00001 H132 H 0 2.990 -0.572 -1.097 31 M_SNP_00001 H131 H 0 2.207 -2.216 -1.123 32 M_SNP_00001 H1 H 0 1.166 -1.461 0.731 33 M_SNP_00001 H14 H 0 3.426 -2.509 1.123 34 M_SNP_00001 H153 H 0 2.518 -0.428 3.160 35 M_SNP_00001 H152 H 0 3.362 -1.880 3.447 36 M_SNP_00001 H151 H 0 1.749 -1.952 3.055 37 M_SNP_00001 H163 H 0 4.957 -1.154 1.854 38 M_SNP_00001 H162 H 0 4.712 -0.769 0.157 39 M_SNP_00001 H161 H 0 4.059 0.048 1.541 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SNP_00001 C1 C2 DOUB 1 M_SNP_00001 C1 C9 SING 2 M_SNP_00001 C1 O1 SING 3 M_SNP_00001 C2 C3 SING 4 M_SNP_00001 C2 H2 SING 5 M_SNP_00001 C3 C4 DOUB 6 M_SNP_00001 C3 H3 SING 7 M_SNP_00001 C4 C10 SING 8 M_SNP_00001 C4 H4 SING 9 M_SNP_00001 C5 C6 DOUB 10 M_SNP_00001 C5 C10 SING 11 M_SNP_00001 C5 H5 SING 12 M_SNP_00001 C6 C7 SING 13 M_SNP_00001 C6 H6 SING 14 M_SNP_00001 C7 C8 DOUB 15 M_SNP_00001 C7 H7 SING 16 M_SNP_00001 C8 C9 SING 17 M_SNP_00001 C8 H8 SING 18 M_SNP_00001 C9 C10 DOUB 19 M_SNP_00001 O1 C11 SING 20 M_SNP_00001 C11 C12 SING 21 M_SNP_00001 C11 H112 SING 22 M_SNP_00001 C11 H111 SING 23 M_SNP_00001 C12 O2 SING 24 M_SNP_00001 C12 C13 SING 25 M_SNP_00001 C12 H12 SING 26 M_SNP_00001 O2 H2O1 SING 27 M_SNP_00001 C13 N1 SING 28 M_SNP_00001 C13 H132 SING 29 M_SNP_00001 C13 H131 SING 30 M_SNP_00001 N1 C14 SING 31 M_SNP_00001 N1 H1 SING 32 M_SNP_00001 C14 C15 SING 33 M_SNP_00001 C14 C16 SING 34 M_SNP_00001 C14 H14 SING 35 M_SNP_00001 C15 H153 SING 36 M_SNP_00001 C15 H152 SING 37 M_SNP_00001 C15 H151 SING 38 M_SNP_00001 C16 H163 SING 39 M_SNP_00001 C16 H162 SING 40 M_SNP_00001 C16 H161 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SNP_00001 SMILES 'CC(C)NCC(COc1cccc2c1cccc2)O' M_SNP_00001 SMILES_CANONICAL 'CC(C)NC[C@@H](COc1cccc2c1cccc2)O' M_SNP_00001 InChI ;InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 ; M_SNP_00001 InChIKey AQHHHDLHHXJYJD-AWEZNQCLSA-N # _pdbx_chem_comp_model_audit.model_id M_SNP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SO2_00001 # _pdbx_chem_comp_model.id M_SO2_00001 _pdbx_chem_comp_model.comp_id SO2 # _pdbx_chem_comp_model_reference.model_id M_SO2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code POGKOM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SO2_00001 experiment_temperature 293.0 M_SO2_00001 publication_doi None M_SO2_00001 r_factor 1.59 M_SO2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SO2_00001 S S 0 56.411 2.737 5.444 1 M_SO2_00001 O1 O 0 56.083 1.369 5.189 2 M_SO2_00001 O2 O 0 56.129 3.047 6.812 3 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SO2_00001 S O1 DOUB 1 M_SO2_00001 S O2 DOUB 2 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SO2_00001 SMILES O=S=O M_SO2_00001 SMILES_CANONICAL O=S=O M_SO2_00001 InChI InChI=1S/O2S/c1-3-2 M_SO2_00001 InChIKey RAHZWNYVWXNFOC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SO2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SO3_00001 # _pdbx_chem_comp_model.id M_SO3_00001 _pdbx_chem_comp_model.comp_id SO3 # _pdbx_chem_comp_model_reference.model_id M_SO3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TARBUL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SO3_00001 experiment_temperature 299.0 M_SO3_00001 publication_doi 10.1039/c1cc16008g M_SO3_00001 r_factor 3.44 M_SO3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SO3_00001 S S 0 1.452 4.833 2.594 1 M_SO3_00001 O1 O 0 2.714 4.053 2.934 2 M_SO3_00001 O2 O -1 0.407 3.759 2.327 3 M_SO3_00001 O3 O -1 1.733 5.450 1.231 4 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SO3_00001 S O1 DOUB 1 M_SO3_00001 S O2 SING 2 M_SO3_00001 S O3 SING 3 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SO3_00001 SMILES '[O-]S(=O)[O-]' M_SO3_00001 SMILES_CANONICAL '[O-]S(=O)[O-]' M_SO3_00001 InChI 'InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2' M_SO3_00001 InChIKey LSNNMFCWUKXFEE-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_SO3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SO4_00001 # _pdbx_chem_comp_model.id M_SO4_00001 _pdbx_chem_comp_model.comp_id SO4 # _pdbx_chem_comp_model_reference.model_id M_SO4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LIGWUT01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SO4_00001 experiment_temperature 293.0 M_SO4_00001 publication_doi 10.1023/A:1027433915898 M_SO4_00001 r_factor 0.28 M_SO4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SO4_00001 S S 0 5.418 0.711 4.703 1 M_SO4_00001 O1 O 0 6.144 1.643 3.745 2 M_SO4_00001 O2 O 0 6.418 -0.027 5.393 3 M_SO4_00001 O3 O -1 4.418 -0.027 4.012 4 M_SO4_00001 O4 O -1 4.692 1.643 5.660 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SO4_00001 S O1 DOUB 1 M_SO4_00001 S O2 DOUB 2 M_SO4_00001 S O3 SING 3 M_SO4_00001 S O4 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SO4_00001 SMILES '[O-]S(=O)(=O)[O-]' M_SO4_00001 SMILES_CANONICAL '[O-]S(=O)(=O)[O-]' M_SO4_00001 InChI 'InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2' M_SO4_00001 InChIKey QAOWNCQODCNURD-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_SO4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SOA_00001 # _pdbx_chem_comp_model.id M_SOA_00001 _pdbx_chem_comp_model.comp_id SOA # _pdbx_chem_comp_model_reference.model_id M_SOA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SAGTOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SOA_00001 experiment_temperature 173.0 M_SOA_00001 publication_doi 10.1107/S1600536811053657 M_SOA_00001 r_factor 3.0 M_SOA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SOA_00001 C4 C 0 8.616 2.857 2.654 1 M_SOA_00001 C3 C 0 9.174 1.593 2.934 2 M_SOA_00001 C2 C 0 8.533 0.752 3.840 3 M_SOA_00001 C1 C 0 7.363 1.132 4.460 4 M_SOA_00001 C5 C 0 7.444 3.217 3.295 5 M_SOA_00001 C6 C 0 6.803 2.377 4.201 6 M_SOA_00001 N11 N 0 10.400 1.198 2.379 7 M_SOA_00001 C12 C 0 9.268 3.776 1.667 8 M_SOA_00001 O1 O 0 10.545 4.219 2.162 9 M_SOA_00001 H2 H 0 8.909 -0.098 4.034 10 M_SOA_00001 H1 H 0 6.938 0.539 5.069 11 M_SOA_00001 H5 H 0 7.063 4.068 3.109 12 M_SOA_00001 H6 H 0 6.002 2.648 4.632 13 M_SOA_00001 HNB1 H 0 10.490 0.338 2.305 14 M_SOA_00001 HNB2 H 0 10.712 1.604 1.622 15 M_SOA_00001 H121 H 0 8.685 4.560 1.508 16 M_SOA_00001 H122 H 0 9.391 3.304 0.806 17 M_SOA_00001 HO1 H 0 11.021 4.354 1.468 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SOA_00001 C4 C3 DOUB 1 M_SOA_00001 C4 C5 SING 2 M_SOA_00001 C4 C12 SING 3 M_SOA_00001 C3 C2 SING 4 M_SOA_00001 C3 N11 SING 5 M_SOA_00001 C2 C1 DOUB 6 M_SOA_00001 C2 H2 SING 7 M_SOA_00001 C1 C6 SING 8 M_SOA_00001 C1 H1 SING 9 M_SOA_00001 C5 C6 DOUB 10 M_SOA_00001 C5 H5 SING 11 M_SOA_00001 C6 H6 SING 12 M_SOA_00001 N11 HNB1 SING 13 M_SOA_00001 N11 HNB2 SING 14 M_SOA_00001 C12 O1 SING 15 M_SOA_00001 C12 H121 SING 16 M_SOA_00001 C12 H122 SING 17 M_SOA_00001 O1 HO1 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SOA_00001 SMILES 'c1ccc(c(c1)CO)N' M_SOA_00001 SMILES_CANONICAL 'c1ccc(c(c1)CO)N' M_SOA_00001 InChI 'InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2' M_SOA_00001 InChIKey VYFOAVADNIHPTR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SOA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SOE_00001 # _pdbx_chem_comp_model.id M_SOE_00001 _pdbx_chem_comp_model.comp_id SOE # _pdbx_chem_comp_model_reference.model_id M_SOE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SORBOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SOE_00001 experiment_temperature 295.0 M_SOE_00001 publication_doi 10.1107/S0567740879005422 M_SOE_00001 r_factor 3.7 M_SOE_00001 all_atoms_have_sites Y M_SOE_00001 has_disorder Y M_SOE_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SOE_00001 C1 C 0 3.464 3.054 3.235 1 M_SOE_00001 O1 O 0 4.130 2.245 4.191 2 M_SOE_00001 C2 C 0 2.580 2.162 2.345 3 M_SOE_00001 O2 O 0 3.205 1.004 1.878 4 M_SOE_00001 C3 C 0 2.201 3.007 1.117 5 M_SOE_00001 O3 O 0 3.345 3.266 0.332 6 M_SOE_00001 C4 C 0 1.153 2.301 0.262 7 M_SOE_00001 O4 O 0 0.743 3.170 -0.782 8 M_SOE_00001 C5 C 0 -0.041 1.891 1.112 9 M_SOE_00001 O5 O 0 -0.901 1.069 0.337 10 M_SOE_00001 C6 C 0 0.424 1.118 2.334 11 M_SOE_00001 O6 O 0 1.403 1.848 3.080 12 M_SOE_00001 H1 H 0 4.182 3.596 2.650 13 M_SOE_00001 H1A H 0 2.918 3.797 3.836 14 M_SOE_00001 HO1 H 0 3.946 2.478 5.059 15 M_SOE_00001 H3 H 0 1.759 3.952 1.490 16 M_SOE_00001 HO3 H 0 3.629 4.185 0.481 17 M_SOE_00001 H4 H 0 1.604 1.396 -0.176 18 M_SOE_00001 HO4 H 0 0.838 2.756 -1.622 19 M_SOE_00001 H5 H 0 -0.566 2.812 1.422 20 M_SOE_00001 HO5 H 0 -1.791 1.131 0.694 21 M_SOE_00001 H6 H 0 -0.402 0.928 3.022 22 M_SOE_00001 H6A H 0 0.837 0.157 1.993 23 M_SOE_00001 HO2 H 0 3.536 0.470 2.614 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SOE_00001 C1 O1 SING 1 M_SOE_00001 C1 C2 SING 2 M_SOE_00001 C2 O2 SING 3 M_SOE_00001 C2 C3 SING 4 M_SOE_00001 C2 O6 SING 5 M_SOE_00001 C3 O3 SING 6 M_SOE_00001 C3 C4 SING 7 M_SOE_00001 C4 O4 SING 8 M_SOE_00001 C4 C5 SING 9 M_SOE_00001 C5 O5 SING 10 M_SOE_00001 C5 C6 SING 11 M_SOE_00001 C6 O6 SING 12 M_SOE_00001 C1 H1 SING 13 M_SOE_00001 C1 H1A SING 14 M_SOE_00001 O1 HO1 SING 15 M_SOE_00001 C3 H3 SING 16 M_SOE_00001 O3 HO3 SING 17 M_SOE_00001 C4 H4 SING 18 M_SOE_00001 O4 HO4 SING 19 M_SOE_00001 C5 H5 SING 20 M_SOE_00001 O5 HO5 SING 21 M_SOE_00001 C6 H6 SING 22 M_SOE_00001 C6 H6A SING 23 M_SOE_00001 O2 HO2 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SOE_00001 SMILES 'C1C(C(C(C(O1)(CO)O)O)O)O' M_SOE_00001 SMILES_CANONICAL 'C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O' M_SOE_00001 InChI ;InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 ; M_SOE_00001 InChIKey LKDRXBCSQODPBY-BGPJRJDNSA-N # _pdbx_chem_comp_model_audit.model_id M_SOE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SOH_00001 # _pdbx_chem_comp_model.id M_SOH_00001 _pdbx_chem_comp_model.comp_id SOH # _pdbx_chem_comp_model_reference.model_id M_SOH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XIWBIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SOH_00001 experiment_temperature 120.0 M_SOH_00001 publication_doi 10.1039/C3CE42306A M_SOH_00001 r_factor 2.02 M_SOH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SOH_00001 S S 0 0.981 1.452 7.816 1 M_SOH_00001 O1 O 0 -0.581 1.369 7.775 2 M_SOH_00001 O2 O -1 1.491 0.662 6.713 3 M_SOH_00001 O3 O 0 1.347 2.856 7.659 4 M_SOH_00001 O4 O 0 1.305 0.930 9.123 5 M_SOH_00001 HO1 H 0 -0.879 1.738 7.132 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SOH_00001 S O1 SING 1 M_SOH_00001 S O2 SING 2 M_SOH_00001 S O3 DOUB 3 M_SOH_00001 S O4 DOUB 4 M_SOH_00001 O1 HO1 SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SOH_00001 SMILES 'OS(=O)(=O)[O-]' M_SOH_00001 SMILES_CANONICAL 'OS(=O)(=O)[O-]' M_SOH_00001 InChI 'InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1' M_SOH_00001 InChIKey QAOWNCQODCNURD-UHFFFAOYSA-M # _pdbx_chem_comp_model_audit.model_id M_SOH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SOR_00001 # _pdbx_chem_comp_model.id M_SOR_00001 _pdbx_chem_comp_model.comp_id SOR # _pdbx_chem_comp_model_reference.model_id M_SOR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HIPKAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SOR_00001 experiment_temperature 100.0 M_SOR_00001 publication_doi '10.1016/S0008-6215(98)00243-2' M_SOR_00001 r_factor 3.4 M_SOR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SOR_00001 C1 C 0 3.239 -9.707 23.291 1 M_SOR_00001 C2 C 0 3.999 -10.041 22.012 2 M_SOR_00001 C3 C 0 4.875 -8.867 21.556 3 M_SOR_00001 C4 C 0 4.060 -7.659 21.068 4 M_SOR_00001 C5 C 0 4.961 -6.491 20.657 5 M_SOR_00001 C6 C 0 4.157 -5.290 20.172 6 M_SOR_00001 O1 O 0 2.289 -10.716 23.625 7 M_SOR_00001 O2 O 0 4.778 -11.222 22.231 8 M_SOR_00001 O3 O 0 5.693 -9.344 20.486 9 M_SOR_00001 O4 O 0 3.216 -8.016 19.973 10 M_SOR_00001 O5 O 0 5.763 -6.161 21.788 11 M_SOR_00001 O6 O 0 3.218 -4.866 21.167 12 M_SOR_00001 H11 H 0 2.770 -8.842 23.175 13 M_SOR_00001 H12 H 0 3.883 -9.607 24.037 14 M_SOR_00001 H2 H 0 3.332 -10.234 21.292 15 M_SOR_00001 H3 H 0 5.461 -8.581 22.314 16 M_SOR_00001 H4 H 0 3.478 -7.352 21.821 17 M_SOR_00001 H5 H 0 5.562 -6.795 19.916 18 M_SOR_00001 H61 H 0 3.674 -5.530 19.342 19 M_SOR_00001 H62 H 0 4.774 -4.544 19.962 20 M_SOR_00001 HO1 H 0 2.685 -11.447 23.739 21 M_SOR_00001 HO2 H 0 5.444 -11.033 22.708 22 M_SOR_00001 HO3 H 0 6.361 -8.843 20.399 23 M_SOR_00001 HO4 H 0 3.646 -8.493 19.431 24 M_SOR_00001 HO5 H 0 6.448 -5.746 21.535 25 M_SOR_00001 HO6 H 0 3.491 -4.158 21.527 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SOR_00001 C1 C2 SING 1 M_SOR_00001 C1 O1 SING 2 M_SOR_00001 C1 H11 SING 3 M_SOR_00001 C1 H12 SING 4 M_SOR_00001 C2 C3 SING 5 M_SOR_00001 C2 O2 SING 6 M_SOR_00001 C2 H2 SING 7 M_SOR_00001 C3 C4 SING 8 M_SOR_00001 C3 O3 SING 9 M_SOR_00001 C3 H3 SING 10 M_SOR_00001 C4 C5 SING 11 M_SOR_00001 C4 O4 SING 12 M_SOR_00001 C4 H4 SING 13 M_SOR_00001 C5 C6 SING 14 M_SOR_00001 C5 O5 SING 15 M_SOR_00001 C5 H5 SING 16 M_SOR_00001 C6 O6 SING 17 M_SOR_00001 C6 H61 SING 18 M_SOR_00001 C6 H62 SING 19 M_SOR_00001 O1 HO1 SING 20 M_SOR_00001 O2 HO2 SING 21 M_SOR_00001 O3 HO3 SING 22 M_SOR_00001 O4 HO4 SING 23 M_SOR_00001 O5 HO5 SING 24 M_SOR_00001 O6 HO6 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SOR_00001 SMILES 'C(C(C(C(C(CO)O)O)O)O)O' M_SOR_00001 SMILES_CANONICAL 'C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O' M_SOR_00001 InChI 'InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1' M_SOR_00001 InChIKey FBPFZTCFMRRESA-JGWLITMVSA-N # _pdbx_chem_comp_model_audit.model_id M_SOR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SPA_00001 # _pdbx_chem_comp_model.id M_SPA_00001 _pdbx_chem_comp_model.comp_id SPA # _pdbx_chem_comp_model_reference.model_id M_SPA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LENZEL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SPA_00001 experiment_temperature 100.0 M_SPA_00001 publication_doi 10.1021/jp210950n M_SPA_00001 r_factor 2.98 M_SPA_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SPA_00001 S1 S 0 3.206 2.020 7.642 1 M_SPA_00001 C2 C 0 1.817 1.778 8.513 2 M_SPA_00001 C3 C 0 1.856 2.466 9.792 3 M_SPA_00001 C4 C 0 3.260 3.165 9.807 4 M_SPA_00001 C5 C 0 3.935 2.898 8.697 5 M_SPA_00001 C6 C 0 0.661 0.962 8.033 6 M_SPA_00001 C7 C 0 -0.066 1.536 6.847 7 M_SPA_00001 O1 O 0 0.348 2.461 6.179 8 M_SPA_00001 O2 O 0 -1.197 0.906 6.588 9 M_SPA_00001 H3 H 0 1.093 2.491 10.556 10 M_SPA_00001 H4 H 0 3.583 3.708 10.516 11 M_SPA_00001 H5 H 0 4.817 3.225 8.554 12 M_SPA_00001 H61 H 0 0.991 0.059 7.795 13 M_SPA_00001 H62 H 0 0.018 0.858 8.778 14 M_SPA_00001 HO2 H 0 -1.532 1.282 5.864 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SPA_00001 S1 C2 SING 1 M_SPA_00001 S1 C5 SING 2 M_SPA_00001 C2 C3 DOUB 3 M_SPA_00001 C2 C6 SING 4 M_SPA_00001 C3 C4 SING 5 M_SPA_00001 C3 H3 SING 6 M_SPA_00001 C4 C5 DOUB 7 M_SPA_00001 C4 H4 SING 8 M_SPA_00001 C5 H5 SING 9 M_SPA_00001 C6 C7 SING 10 M_SPA_00001 C6 H61 SING 11 M_SPA_00001 C6 H62 SING 12 M_SPA_00001 C7 O1 DOUB 13 M_SPA_00001 C7 O2 SING 14 M_SPA_00001 O2 HO2 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SPA_00001 SMILES 'c1cc(sc1)CC(=O)O' M_SPA_00001 SMILES_CANONICAL 'c1cc(sc1)CC(=O)O' M_SPA_00001 InChI 'InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)' M_SPA_00001 InChIKey SMJRBWINMFUUDS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SPA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SPK_00001 # _pdbx_chem_comp_model.id M_SPK_00001 _pdbx_chem_comp_model.comp_id SPK # _pdbx_chem_comp_model_reference.model_id M_SPK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SPEHCL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SPK_00001 experiment_temperature 293.0 M_SPK_00001 publication_doi 10.1107/S0108270103023655 M_SPK_00001 r_factor 3.0 M_SPK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SPK_00001 N1 N 1 1.736 0.605 4.933 1 M_SPK_00001 C2 C 0 2.699 1.604 5.439 2 M_SPK_00001 C3 C 0 3.933 1.689 4.579 3 M_SPK_00001 C4 C 0 4.904 2.692 5.150 4 M_SPK_00001 N5 N 1 6.188 2.698 4.418 5 M_SPK_00001 C6 C 0 7.173 3.714 4.895 6 M_SPK_00001 C7 C 0 7.683 3.442 6.289 7 M_SPK_00001 C8 C 0 8.727 4.471 6.693 8 M_SPK_00001 C9 C 0 9.237 4.199 8.087 9 M_SPK_00001 N10 N 1 10.222 5.215 8.564 10 M_SPK_00001 C11 C 0 11.506 5.221 7.831 11 M_SPK_00001 C12 C 0 12.477 6.224 8.402 12 M_SPK_00001 C13 C 0 13.711 6.309 7.543 13 M_SPK_00001 N14 N 1 14.674 7.308 8.049 14 M_SPK_00001 H1A H 0 2.125 -0.142 4.737 15 M_SPK_00001 H1B H 0 1.124 0.419 5.467 16 M_SPK_00001 H1C H 0 1.376 0.863 4.193 17 M_SPK_00001 H2A H 0 2.955 1.377 6.286 18 M_SPK_00001 H2B H 0 2.222 2.437 5.452 19 M_SPK_00001 H3A H 0 4.328 0.878 4.549 20 M_SPK_00001 H3B H 0 3.702 1.920 3.665 21 M_SPK_00001 H4A H 0 5.088 2.505 6.017 22 M_SPK_00001 H4B H 0 4.575 3.569 5.115 23 M_SPK_00001 H5A H 0 6.027 2.865 3.604 24 M_SPK_00001 H5B H 0 6.545 1.923 4.460 25 M_SPK_00001 H6A H 0 7.861 3.689 4.309 26 M_SPK_00001 H6B H 0 6.688 4.542 4.839 27 M_SPK_00001 H7A H 0 6.978 3.409 6.892 28 M_SPK_00001 H7B H 0 8.062 2.580 6.334 29 M_SPK_00001 H8A H 0 8.348 5.333 6.648 30 M_SPK_00001 H8B H 0 9.431 4.504 6.090 31 M_SPK_00001 H9A H 0 9.722 3.371 8.142 32 M_SPK_00001 H9B H 0 8.549 4.224 8.673 33 M_SPK_00001 H101 H 0 9.865 5.990 8.521 34 M_SPK_00001 H102 H 0 10.383 5.049 9.378 35 M_SPK_00001 H111 H 0 11.835 4.344 7.867 36 M_SPK_00001 H112 H 0 11.322 5.408 6.965 37 M_SPK_00001 H121 H 0 12.708 5.993 9.317 38 M_SPK_00001 H122 H 0 12.082 7.035 8.433 39 M_SPK_00001 H131 H 0 14.188 5.476 7.529 40 M_SPK_00001 H132 H 0 13.455 6.536 6.696 41 M_SPK_00001 H141 H 0 14.285 8.055 8.245 42 M_SPK_00001 H142 H 0 15.285 7.494 7.515 43 M_SPK_00001 H143 H 0 15.034 7.050 8.788 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SPK_00001 N1 C2 SING 1 M_SPK_00001 N1 H1A SING 2 M_SPK_00001 N1 H1B SING 3 M_SPK_00001 N1 H1C SING 4 M_SPK_00001 C2 C3 SING 5 M_SPK_00001 C2 H2A SING 6 M_SPK_00001 C2 H2B SING 7 M_SPK_00001 C3 C4 SING 8 M_SPK_00001 C3 H3A SING 9 M_SPK_00001 C3 H3B SING 10 M_SPK_00001 C4 N5 SING 11 M_SPK_00001 C4 H4A SING 12 M_SPK_00001 C4 H4B SING 13 M_SPK_00001 N5 C6 SING 14 M_SPK_00001 N5 H5A SING 15 M_SPK_00001 N5 H5B SING 16 M_SPK_00001 C6 C7 SING 17 M_SPK_00001 C6 H6A SING 18 M_SPK_00001 C6 H6B SING 19 M_SPK_00001 C7 C8 SING 20 M_SPK_00001 C7 H7A SING 21 M_SPK_00001 C7 H7B SING 22 M_SPK_00001 C8 C9 SING 23 M_SPK_00001 C8 H8A SING 24 M_SPK_00001 C8 H8B SING 25 M_SPK_00001 C9 N10 SING 26 M_SPK_00001 C9 H9A SING 27 M_SPK_00001 C9 H9B SING 28 M_SPK_00001 N10 C11 SING 29 M_SPK_00001 N10 H101 SING 30 M_SPK_00001 N10 H102 SING 31 M_SPK_00001 C11 C12 SING 32 M_SPK_00001 C11 H111 SING 33 M_SPK_00001 C11 H112 SING 34 M_SPK_00001 C12 C13 SING 35 M_SPK_00001 C12 H121 SING 36 M_SPK_00001 C12 H122 SING 37 M_SPK_00001 C13 N14 SING 38 M_SPK_00001 C13 H131 SING 39 M_SPK_00001 C13 H132 SING 40 M_SPK_00001 N14 H141 SING 41 M_SPK_00001 N14 H142 SING 42 M_SPK_00001 N14 H143 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SPK_00001 SMILES 'C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]' M_SPK_00001 SMILES_CANONICAL 'C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]' M_SPK_00001 InChI InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4 M_SPK_00001 InChIKey PFNFFQXMRSDOHW-UHFFFAOYSA-R # _pdbx_chem_comp_model_audit.model_id M_SPK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SQL_00001 # _pdbx_chem_comp_model.id M_SQL_00001 _pdbx_chem_comp_model.comp_id SQL # _pdbx_chem_comp_model_reference.model_id M_SQL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SQUALN10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SQL_00001 experiment_temperature 163.0 M_SQL_00001 publication_doi None M_SQL_00001 r_factor 8.9 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SQL_00001 C1 C 0 -1.491 5.032 15.492 1 M_SQL_00001 C2 C 0 -1.406 4.825 16.981 2 M_SQL_00001 C3 C 0 -0.589 3.596 17.394 3 M_SQL_00001 C4 C 0 -2.041 5.652 17.824 4 M_SQL_00001 C5 C 0 -2.038 5.643 19.345 5 M_SQL_00001 C6 C 0 -1.354 6.820 19.935 6 M_SQL_00001 C7 C 0 -1.380 7.004 21.430 7 M_SQL_00001 C8 C 0 -0.586 8.189 21.880 8 M_SQL_00001 C9 C 0 -1.983 6.120 22.227 9 M_SQL_00001 C10 C 0 -2.039 6.160 23.753 10 M_SQL_00001 C11 C 0 -1.358 4.916 24.369 11 M_SQL_00001 C12 C 0 -1.398 4.801 25.830 12 M_SQL_00001 C13 C 0 -0.669 3.574 26.339 13 M_SQL_00001 C14 C 0 -2.017 5.712 26.647 14 M_SQL_00001 C15 C 0 -2.084 5.644 28.185 15 M_SQL_00001 C16 C 0 -1.460 6.904 28.771 16 M_SQL_00001 C17 C 0 -1.526 6.836 30.309 17 M_SQL_00001 C18 C 0 -2.145 7.747 31.126 18 M_SQL_00001 C19 C 0 -2.875 8.974 30.617 19 M_SQL_00001 C20 C 0 -2.186 7.632 32.587 20 M_SQL_00001 C21 C 0 -1.505 6.388 33.202 21 M_SQL_00001 C22 C 0 -1.560 6.428 34.729 22 M_SQL_00001 C23 C 0 -2.163 5.544 35.526 23 M_SQL_00001 C24 C 0 -2.190 5.728 37.021 24 M_SQL_00001 C25 C 0 -1.506 6.905 37.611 25 M_SQL_00001 C26 C 0 -1.502 6.896 39.132 26 M_SQL_00001 C27 C 0 -2.138 7.723 39.974 27 M_SQL_00001 C28 C 0 -2.052 7.516 41.464 28 M_SQL_00001 C29 C 0 -2.954 8.952 39.562 29 M_SQL_00001 C30 C 0 -2.957 4.359 35.076 30 M_SQL_00001 H1 H 0 -0.906 4.254 14.979 31 M_SQL_00001 H2 H 0 -2.542 4.970 15.173 32 M_SQL_00001 H3 H 0 -1.088 6.023 15.236 33 M_SQL_00001 H4 H 0 0.441 3.699 17.021 34 M_SQL_00001 H5 H 0 -1.046 2.692 16.967 35 M_SQL_00001 H6 H 0 -0.575 3.516 18.491 36 M_SQL_00001 H7 H 0 -2.634 6.427 17.362 37 M_SQL_00001 H8 H 0 -3.080 5.632 19.697 38 M_SQL_00001 H9 H 0 -0.297 6.762 19.635 39 M_SQL_00001 H10 H 0 -0.642 8.274 22.975 40 M_SQL_00001 H11 H 0 0.463 8.064 21.574 41 M_SQL_00001 H12 H 0 -0.996 9.101 21.420 42 M_SQL_00001 H13 H 0 -2.482 5.292 21.745 43 M_SQL_00001 H14 H 0 -1.522 7.065 24.108 44 M_SQL_00001 H15 H 0 -0.301 4.929 24.064 45 M_SQL_00001 H16 H 0 -0.732 3.539 27.437 46 M_SQL_00001 H17 H 0 -1.132 2.670 25.917 47 M_SQL_00001 H18 H 0 0.387 3.621 26.034 48 M_SQL_00001 H19 H 0 -2.501 6.551 26.170 49 M_SQL_00001 H20 H 0 -3.134 5.571 28.504 50 M_SQL_00001 H21 H 0 -1.531 4.761 28.538 51 M_SQL_00001 H22 H 0 -0.410 6.977 28.452 52 M_SQL_00001 H23 H 0 -1.043 5.997 30.786 53 M_SQL_00001 H24 H 0 -3.281 9.540 31.468 54 M_SQL_00001 H25 H 0 -2.174 9.610 30.055 55 M_SQL_00001 H26 H 0 -3.698 8.664 29.956 56 M_SQL_00001 H27 H 0 -3.243 7.619 32.892 57 M_SQL_00001 H28 H 0 -0.453 6.358 32.882 58 M_SQL_00001 H29 H 0 -1.061 7.256 35.211 59 M_SQL_00001 H30 H 0 -3.247 5.786 37.321 60 M_SQL_00001 H31 H 0 -0.463 6.916 37.259 61 M_SQL_00001 H32 H 0 -2.018 7.816 37.268 62 M_SQL_00001 H33 H 0 -0.909 6.121 39.594 63 M_SQL_00001 H34 H 0 -1.001 7.578 41.783 64 M_SQL_00001 H35 H 0 -2.455 6.525 41.720 65 M_SQL_00001 H36 H 0 -2.637 8.294 41.977 66 M_SQL_00001 H37 H 0 -3.361 9.441 40.459 67 M_SQL_00001 H38 H 0 -2.307 9.658 39.021 68 M_SQL_00001 H39 H 0 -3.782 8.639 38.908 69 M_SQL_00001 H40 H 0 -2.317 3.694 34.478 70 M_SQL_00001 H41 H 0 -3.806 4.698 34.465 71 M_SQL_00001 H42 H 0 -3.332 3.814 35.955 72 M_SQL_00001 H43 H 0 -1.525 4.732 19.688 73 M_SQL_00001 H44 H 0 -1.812 7.716 19.491 74 M_SQL_00001 H45 H 0 -3.091 6.190 24.074 75 M_SQL_00001 H46 H 0 -1.849 4.026 23.950 76 M_SQL_00001 H47 H 0 -2.012 7.787 28.418 77 M_SQL_00001 H48 H 0 -1.695 8.522 33.006 78 M_SQL_00001 H49 H 0 -2.021 5.483 32.848 79 M_SQL_00001 H50 H 0 -1.731 4.832 37.465 80 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SQL_00001 C3 C2 SING 1 M_SQL_00001 C1 C2 SING 2 M_SQL_00001 C2 C4 DOUB 3 M_SQL_00001 C4 C5 SING 4 M_SQL_00001 C5 C6 SING 5 M_SQL_00001 C6 C7 SING 6 M_SQL_00001 C8 C7 SING 7 M_SQL_00001 C7 C9 DOUB 8 M_SQL_00001 C9 C10 SING 9 M_SQL_00001 C10 C11 SING 10 M_SQL_00001 C11 C12 SING 11 M_SQL_00001 C13 C12 SING 12 M_SQL_00001 C12 C14 DOUB 13 M_SQL_00001 C14 C15 SING 14 M_SQL_00001 C15 C16 SING 15 M_SQL_00001 C16 C17 SING 16 M_SQL_00001 C17 C18 DOUB 17 M_SQL_00001 C18 C19 SING 18 M_SQL_00001 C18 C20 SING 19 M_SQL_00001 C20 C21 SING 20 M_SQL_00001 C21 C22 SING 21 M_SQL_00001 C22 C23 DOUB 22 M_SQL_00001 C23 C30 SING 23 M_SQL_00001 C23 C24 SING 24 M_SQL_00001 C24 C25 SING 25 M_SQL_00001 C25 C26 SING 26 M_SQL_00001 C26 C27 DOUB 27 M_SQL_00001 C27 C29 SING 28 M_SQL_00001 C27 C28 SING 29 M_SQL_00001 C1 H1 SING 30 M_SQL_00001 C1 H2 SING 31 M_SQL_00001 C1 H3 SING 32 M_SQL_00001 C3 H4 SING 33 M_SQL_00001 C3 H5 SING 34 M_SQL_00001 C3 H6 SING 35 M_SQL_00001 C4 H7 SING 36 M_SQL_00001 C5 H8 SING 37 M_SQL_00001 C6 H9 SING 38 M_SQL_00001 C8 H10 SING 39 M_SQL_00001 C8 H11 SING 40 M_SQL_00001 C8 H12 SING 41 M_SQL_00001 C9 H13 SING 42 M_SQL_00001 C10 H14 SING 43 M_SQL_00001 C11 H15 SING 44 M_SQL_00001 C13 H16 SING 45 M_SQL_00001 C13 H17 SING 46 M_SQL_00001 C13 H18 SING 47 M_SQL_00001 C14 H19 SING 48 M_SQL_00001 C15 H20 SING 49 M_SQL_00001 C15 H21 SING 50 M_SQL_00001 C16 H22 SING 51 M_SQL_00001 C17 H23 SING 52 M_SQL_00001 C19 H24 SING 53 M_SQL_00001 C19 H25 SING 54 M_SQL_00001 C19 H26 SING 55 M_SQL_00001 C20 H27 SING 56 M_SQL_00001 C21 H28 SING 57 M_SQL_00001 C22 H29 SING 58 M_SQL_00001 C24 H30 SING 59 M_SQL_00001 C25 H31 SING 60 M_SQL_00001 C25 H32 SING 61 M_SQL_00001 C26 H33 SING 62 M_SQL_00001 C28 H34 SING 63 M_SQL_00001 C28 H35 SING 64 M_SQL_00001 C28 H36 SING 65 M_SQL_00001 C29 H37 SING 66 M_SQL_00001 C29 H38 SING 67 M_SQL_00001 C29 H39 SING 68 M_SQL_00001 C30 H40 SING 69 M_SQL_00001 C30 H41 SING 70 M_SQL_00001 C30 H42 SING 71 M_SQL_00001 C5 H43 SING 72 M_SQL_00001 C6 H44 SING 73 M_SQL_00001 C10 H45 SING 74 M_SQL_00001 C11 H46 SING 75 M_SQL_00001 C16 H47 SING 76 M_SQL_00001 C20 H48 SING 77 M_SQL_00001 C21 H49 SING 78 M_SQL_00001 C24 H50 SING 79 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SQL_00001 SMILES 'CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C' M_SQL_00001 SMILES_CANONICAL 'CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C' M_SQL_00001 InChI ;InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ ; M_SQL_00001 InChIKey YYGNTYWPHWGJRM-AAJYLUCBSA-N # _pdbx_chem_comp_model_audit.model_id M_SQL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SRE_00001 # _pdbx_chem_comp_model.id M_SRE_00001 _pdbx_chem_comp_model.comp_id SRE # _pdbx_chem_comp_model_reference.model_id M_SRE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CUTPAJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SRE_00001 experiment_temperature 150.0 M_SRE_00001 publication_doi 10.1021/cg901197b M_SRE_00001 r_factor 3.32 M_SRE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SRE_00001 CL19 CL 0 3.935 10.803 1.117 1 M_SRE_00001 C16 C 0 2.712 9.953 2.014 2 M_SRE_00001 C15 C 0 1.409 9.866 1.554 3 M_SRE_00001 CL20 CL 0 0.959 10.592 0.041 4 M_SRE_00001 C17 C 0 3.050 9.352 3.216 5 M_SRE_00001 C18 C 0 2.096 8.670 3.942 6 M_SRE_00001 C13 C 0 0.771 8.592 3.507 7 M_SRE_00001 C14 C 0 0.442 9.193 2.300 8 M_SRE_00001 C4 C 0 -0.278 7.864 4.330 9 M_SRE_00001 C5 C 0 0.036 6.366 4.435 10 M_SRE_00001 C6 C 0 0.507 5.688 3.307 11 M_SRE_00001 C7 C 0 0.798 4.339 3.342 12 M_SRE_00001 C8 C 0 0.617 3.627 4.512 13 M_SRE_00001 C9 C 0 0.134 4.277 5.637 14 M_SRE_00001 C10 C 0 -0.161 5.652 5.622 15 M_SRE_00001 C1 C 0 -0.660 6.310 6.890 16 M_SRE_00001 N11 N 0 0.488 6.510 7.787 17 M_SRE_00001 C12 C 0 0.116 6.765 9.169 18 M_SRE_00001 C2 C 0 -1.352 7.641 6.591 19 M_SRE_00001 C3 C 0 -0.469 8.516 5.706 20 M_SRE_00001 H17 H 0 3.941 9.409 3.539 21 M_SRE_00001 H18 H 0 2.346 8.245 4.755 22 M_SRE_00001 H14 H 0 -0.451 9.145 1.980 23 M_SRE_00001 H4 H 0 -1.147 7.949 3.840 24 M_SRE_00001 H6 H 0 0.628 6.166 2.497 25 M_SRE_00001 H7 H 0 1.123 3.901 2.564 26 M_SRE_00001 H8 H 0 0.822 2.700 4.546 27 M_SRE_00001 H9 H 0 -0.001 3.783 6.436 28 M_SRE_00001 H1 H 0 -1.314 5.699 7.335 29 M_SRE_00001 H12 H 0 -0.579 6.131 9.443 30 M_SRE_00001 H12A H 0 0.902 6.658 9.745 31 M_SRE_00001 H2 H 0 -1.542 8.114 7.439 32 M_SRE_00001 H2A H 0 -2.213 7.471 6.133 33 M_SRE_00001 H3 H 0 -0.889 9.406 5.596 34 M_SRE_00001 H3A H 0 0.413 8.642 6.138 35 M_SRE_00001 H16 H 0 0.971 5.810 7.790 36 M_SRE_00001 H171 H 0 -0.226 7.680 9.252 37 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SRE_00001 CL19 C16 SING 1 M_SRE_00001 C16 C17 SING 2 M_SRE_00001 C15 C16 DOUB 3 M_SRE_00001 C15 C14 SING 4 M_SRE_00001 CL20 C15 SING 5 M_SRE_00001 C17 C18 DOUB 6 M_SRE_00001 C17 H17 SING 7 M_SRE_00001 C18 H18 SING 8 M_SRE_00001 C13 C18 SING 9 M_SRE_00001 C13 C4 SING 10 M_SRE_00001 C14 C13 DOUB 11 M_SRE_00001 C14 H14 SING 12 M_SRE_00001 C4 C3 SING 13 M_SRE_00001 C4 C5 SING 14 M_SRE_00001 C4 H4 SING 15 M_SRE_00001 C5 C10 SING 16 M_SRE_00001 C6 C5 DOUB 17 M_SRE_00001 C6 C7 SING 18 M_SRE_00001 C6 H6 SING 19 M_SRE_00001 C7 C8 DOUB 20 M_SRE_00001 C7 H7 SING 21 M_SRE_00001 C8 C9 SING 22 M_SRE_00001 C8 H8 SING 23 M_SRE_00001 C9 H9 SING 24 M_SRE_00001 C10 C9 DOUB 25 M_SRE_00001 C10 C1 SING 26 M_SRE_00001 C1 N11 SING 27 M_SRE_00001 C1 H1 SING 28 M_SRE_00001 N11 C12 SING 29 M_SRE_00001 C12 H12 SING 30 M_SRE_00001 C12 H12A SING 31 M_SRE_00001 C2 C1 SING 32 M_SRE_00001 C2 H2 SING 33 M_SRE_00001 C2 H2A SING 34 M_SRE_00001 C3 C2 SING 35 M_SRE_00001 C3 H3 SING 36 M_SRE_00001 C3 H3A SING 37 M_SRE_00001 N11 H16 SING 38 M_SRE_00001 C12 H171 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SRE_00001 SMILES 'CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl' M_SRE_00001 SMILES_CANONICAL 'CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl' M_SRE_00001 InChI ;InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 ; M_SRE_00001 InChIKey VGKDLMBJGBXTGI-SJCJKPOMSA-N # _pdbx_chem_comp_model_audit.model_id M_SRE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SRN_00001 # _pdbx_chem_comp_model.id M_SRN_00001 _pdbx_chem_comp_model.comp_id SRN # _pdbx_chem_comp_model_reference.model_id M_SRN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAJKOU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SRN_00001 experiment_temperature 295.0 M_SRN_00001 publication_doi None M_SRN_00001 r_factor 7.6 M_SRN_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SRN_00001 O11 O 0 6.520 2.559 21.849 1 M_SRN_00001 C45 C 0 6.078 3.403 21.021 2 M_SRN_00001 O10 O 0 5.778 4.504 21.389 3 M_SRN_00001 C44 C 0 5.897 2.889 19.652 4 M_SRN_00001 C43 C 0 4.499 2.261 19.588 5 M_SRN_00001 C42 C 0 4.162 1.712 18.228 6 M_SRN_00001 C41 C 0 2.707 1.203 18.183 7 M_SRN_00001 C39 C 0 2.420 0.485 16.892 8 M_SRN_00001 C40 C 0 1.002 -0.091 16.927 9 M_SRN_00001 C38 C 0 2.555 1.394 15.719 10 M_SRN_00001 C36 C 0 3.425 1.314 14.742 11 M_SRN_00001 C37 C 0 4.482 0.241 14.625 12 M_SRN_00001 C32 C 0 3.478 2.349 13.636 13 M_SRN_00001 C33 C 0 3.402 1.788 12.236 14 M_SRN_00001 C47 C 0 3.280 2.890 11.239 15 M_SRN_00001 C46 C 0 2.987 4.099 11.614 16 M_SRN_00001 O1 O 0 2.198 0.937 12.136 17 M_SRN_00001 O7 O 0 2.444 3.301 13.814 18 M_SRN_00001 C31 C 0 2.581 4.451 13.021 19 M_SRN_00001 C30 C 0 3.519 5.497 13.679 20 M_SRN_00001 C29 C 0 2.962 5.927 14.984 21 M_SRN_00001 C28 C 0 3.360 5.537 16.142 22 M_SRN_00001 C27 C 0 2.632 5.818 17.445 23 M_SRN_00001 C26 C 0 3.304 5.983 18.553 24 M_SRN_00001 C25 C 0 2.504 5.977 19.844 25 M_SRN_00001 C24 C 0 2.969 6.263 20.997 26 M_SRN_00001 C23 C 0 2.192 6.270 22.262 27 M_SRN_00001 O6 O 0 2.447 7.483 22.996 28 M_SRN_00001 C22 C 0 2.526 5.148 23.209 29 M_SRN_00001 O5 O 0 3.925 5.139 23.527 30 M_SRN_00001 C21 C 0 2.150 3.763 22.680 31 M_SRN_00001 O9 O 0 0.787 3.812 22.260 32 M_SRN_00001 C20 C 0 2.320 2.703 23.748 33 M_SRN_00001 C19 C 0 1.852 1.342 23.271 34 M_SRN_00001 O4 O 0 2.740 0.815 22.269 35 M_SRN_00001 C17 C 0 0.433 1.440 22.649 36 M_SRN_00001 C18 C 0 -0.624 1.551 23.726 37 M_SRN_00001 C16 C 0 0.417 2.576 21.631 38 M_SRN_00001 C15 C 0 -0.942 2.812 20.969 39 M_SRN_00001 C14 C 0 -1.296 1.669 20.036 40 M_SRN_00001 C13 C 0 -2.315 0.848 20.150 41 M_SRN_00001 C12 C 0 -2.574 -0.268 19.198 42 M_SRN_00001 O8 O 0 -3.875 -0.030 18.629 43 M_SRN_00001 C35 C 0 -4.389 -1.119 17.853 44 M_SRN_00001 C34 C 0 -4.532 -2.350 18.705 45 M_SRN_00001 C9 C 0 -3.100 -2.651 18.857 46 M_SRN_00001 C10 C 0 -2.448 -1.671 19.823 47 M_SRN_00001 C11 C 0 -0.987 -2.007 20.088 48 M_SRN_00001 O3 O 0 -2.537 -2.483 17.530 49 M_SRN_00001 C8 C 0 -3.421 -1.600 16.792 50 M_SRN_00001 C7 C 0 -2.679 -0.555 16.059 51 M_SRN_00001 C6 C 0 -2.016 -0.686 14.898 52 M_SRN_00001 C5 C 0 -1.260 0.409 14.310 53 M_SRN_00001 C4 C 0 -0.351 0.315 13.311 54 M_SRN_00001 C3 C 0 -0.022 -0.860 12.604 55 M_SRN_00001 C2 C 0 1.107 -1.133 11.875 56 M_SRN_00001 C1 C 0 2.304 -0.350 11.756 57 M_SRN_00001 O2 O 0 3.344 -0.820 11.334 58 M_SRN_00001 H10 H 0 5.932 4.579 22.323 59 M_SRN_00001 H441 H 0 6.652 2.146 19.436 60 M_SRN_00001 H442 H 0 5.978 3.698 18.937 61 M_SRN_00001 H431 H 0 3.772 3.019 19.839 62 M_SRN_00001 H432 H 0 4.448 1.459 20.314 63 M_SRN_00001 H421 H 0 4.833 0.892 17.988 64 M_SRN_00001 H422 H 0 4.285 2.490 17.490 65 M_SRN_00001 H411 H 0 2.039 2.044 18.273 66 M_SRN_00001 H412 H 0 2.552 0.520 19.009 67 M_SRN_00001 H39 H 0 3.140 -0.307 16.778 68 M_SRN_00001 H401 H 0 0.291 0.715 17.015 69 M_SRN_00001 H402 H 0 0.824 -0.641 16.042 70 M_SRN_00001 H403 H 0 0.916 -0.743 17.798 71 M_SRN_00001 H38 H 0 1.855 2.211 15.663 72 M_SRN_00001 H371 H 0 5.079 0.381 13.740 73 M_SRN_00001 H372 H 0 3.990 -0.734 14.571 74 M_SRN_00001 H373 H 0 5.125 0.251 15.496 75 M_SRN_00001 H32 H 0 4.449 2.806 13.717 76 M_SRN_00001 H33 H 0 4.296 1.217 12.032 77 M_SRN_00001 H47 H 0 3.438 2.676 10.204 78 M_SRN_00001 H46 H 0 3.036 4.887 10.869 79 M_SRN_00001 H31 H 0 1.618 4.924 12.957 80 M_SRN_00001 H301 H 0 3.612 6.355 13.028 81 M_SRN_00001 H302 H 0 4.488 5.054 13.835 82 M_SRN_00001 H29 H 0 2.145 6.633 14.951 83 M_SRN_00001 H28 H 0 4.273 4.970 16.185 84 M_SRN_00001 H271 H 0 1.959 4.989 17.608 85 M_SRN_00001 H272 H 0 2.056 6.717 17.300 86 M_SRN_00001 H261 H 0 4.032 5.184 18.605 87 M_SRN_00001 H262 H 0 3.808 6.931 18.487 88 M_SRN_00001 H25 H 0 1.455 5.704 19.792 89 M_SRN_00001 H24 H 0 4.018 6.522 21.049 90 M_SRN_00001 H23 H 0 1.169 6.169 21.951 91 M_SRN_00001 HO6 H 0 2.252 8.233 22.446 92 M_SRN_00001 H22 H 0 1.930 5.342 24.087 93 M_SRN_00001 HO5 H 0 4.181 5.991 23.858 94 M_SRN_00001 H21 H 0 2.805 3.503 21.856 95 M_SRN_00001 H201 H 0 3.369 2.638 24.016 96 M_SRN_00001 H202 H 0 1.742 2.982 24.609 97 M_SRN_00001 H19 H 0 1.836 0.688 24.135 98 M_SRN_00001 HO4 H 0 3.617 0.746 22.627 99 M_SRN_00001 H17 H 0 0.184 0.530 22.117 100 M_SRN_00001 H181 H 0 -0.610 0.678 24.348 101 M_SRN_00001 H182 H 0 -0.471 2.434 24.324 102 M_SRN_00001 H183 H 0 -1.609 1.617 23.257 103 M_SRN_00001 H16 H 0 1.123 2.267 20.860 104 M_SRN_00001 H151 H 0 -1.702 2.889 21.738 105 M_SRN_00001 H152 H 0 -0.909 3.735 20.409 106 M_SRN_00001 H14 H 0 -0.639 1.514 19.198 107 M_SRN_00001 H13 H 0 -2.994 0.994 20.978 108 M_SRN_00001 H12 H 0 -1.816 -0.269 18.439 109 M_SRN_00001 H35 H 0 -5.312 -0.734 17.442 110 M_SRN_00001 H341 H 0 -5.015 -2.137 19.649 111 M_SRN_00001 H342 H 0 -5.065 -3.140 18.202 112 M_SRN_00001 H9 H 0 -2.938 -3.642 19.246 113 M_SRN_00001 H1 H 0 -2.950 -1.719 20.788 114 M_SRN_00001 H111 H 0 -0.892 -2.991 20.527 115 M_SRN_00001 H112 H 0 -0.418 -1.970 19.151 116 M_SRN_00001 H113 H 0 -0.550 -1.282 20.788 117 M_SRN_00001 H8 H 0 -3.962 -2.072 15.995 118 M_SRN_00001 H7 H 0 -2.668 0.427 16.517 119 M_SRN_00001 H6 H 0 -2.051 -1.635 14.381 120 M_SRN_00001 H5 H 0 -1.437 1.394 14.713 121 M_SRN_00001 H4 H 0 0.167 1.217 13.028 122 M_SRN_00001 H3 H 0 -0.755 -1.654 12.649 123 M_SRN_00001 H2 H 0 1.095 -2.053 11.320 124 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SRN_00001 O11 C45 DOUB 1 M_SRN_00001 C45 O10 SING 2 M_SRN_00001 C45 C44 SING 3 M_SRN_00001 O10 H10 SING 4 M_SRN_00001 C44 C43 SING 5 M_SRN_00001 C44 H441 SING 6 M_SRN_00001 C44 H442 SING 7 M_SRN_00001 C43 C42 SING 8 M_SRN_00001 C43 H431 SING 9 M_SRN_00001 C43 H432 SING 10 M_SRN_00001 C42 C41 SING 11 M_SRN_00001 C42 H421 SING 12 M_SRN_00001 C42 H422 SING 13 M_SRN_00001 C41 C39 SING 14 M_SRN_00001 C41 H411 SING 15 M_SRN_00001 C41 H412 SING 16 M_SRN_00001 C39 C40 SING 17 M_SRN_00001 C39 C38 SING 18 M_SRN_00001 C39 H39 SING 19 M_SRN_00001 C40 H401 SING 20 M_SRN_00001 C40 H402 SING 21 M_SRN_00001 C40 H403 SING 22 M_SRN_00001 C38 C36 DOUB 23 M_SRN_00001 C38 H38 SING 24 M_SRN_00001 C36 C37 SING 25 M_SRN_00001 C36 C32 SING 26 M_SRN_00001 C37 H371 SING 27 M_SRN_00001 C37 H372 SING 28 M_SRN_00001 C37 H373 SING 29 M_SRN_00001 C32 C33 SING 30 M_SRN_00001 C32 O7 SING 31 M_SRN_00001 C32 H32 SING 32 M_SRN_00001 C33 C47 SING 33 M_SRN_00001 C33 O1 SING 34 M_SRN_00001 C33 H33 SING 35 M_SRN_00001 C47 C46 DOUB 36 M_SRN_00001 C47 H47 SING 37 M_SRN_00001 C46 C31 SING 38 M_SRN_00001 C46 H46 SING 39 M_SRN_00001 O1 C1 SING 40 M_SRN_00001 O7 C31 SING 41 M_SRN_00001 C31 C30 SING 42 M_SRN_00001 C31 H31 SING 43 M_SRN_00001 C30 C29 SING 44 M_SRN_00001 C30 H301 SING 45 M_SRN_00001 C30 H302 SING 46 M_SRN_00001 C29 C28 DOUB 47 M_SRN_00001 C29 H29 SING 48 M_SRN_00001 C28 C27 SING 49 M_SRN_00001 C28 H28 SING 50 M_SRN_00001 C27 C26 SING 51 M_SRN_00001 C27 H271 SING 52 M_SRN_00001 C27 H272 SING 53 M_SRN_00001 C26 C25 SING 54 M_SRN_00001 C26 H261 SING 55 M_SRN_00001 C26 H262 SING 56 M_SRN_00001 C25 C24 DOUB 57 M_SRN_00001 C25 H25 SING 58 M_SRN_00001 C24 C23 SING 59 M_SRN_00001 C24 H24 SING 60 M_SRN_00001 C23 O6 SING 61 M_SRN_00001 C23 C22 SING 62 M_SRN_00001 C23 H23 SING 63 M_SRN_00001 O6 HO6 SING 64 M_SRN_00001 C22 O5 SING 65 M_SRN_00001 C22 C21 SING 66 M_SRN_00001 C22 H22 SING 67 M_SRN_00001 O5 HO5 SING 68 M_SRN_00001 C21 O9 SING 69 M_SRN_00001 C21 C20 SING 70 M_SRN_00001 C21 H21 SING 71 M_SRN_00001 O9 C16 SING 72 M_SRN_00001 C20 C19 SING 73 M_SRN_00001 C20 H201 SING 74 M_SRN_00001 C20 H202 SING 75 M_SRN_00001 C19 O4 SING 76 M_SRN_00001 C19 C17 SING 77 M_SRN_00001 C19 H19 SING 78 M_SRN_00001 O4 HO4 SING 79 M_SRN_00001 C17 C18 SING 80 M_SRN_00001 C17 C16 SING 81 M_SRN_00001 C17 H17 SING 82 M_SRN_00001 C18 H181 SING 83 M_SRN_00001 C18 H182 SING 84 M_SRN_00001 C18 H183 SING 85 M_SRN_00001 C16 C15 SING 86 M_SRN_00001 C16 H16 SING 87 M_SRN_00001 C15 C14 SING 88 M_SRN_00001 C15 H151 SING 89 M_SRN_00001 C15 H152 SING 90 M_SRN_00001 C14 C13 DOUB 91 M_SRN_00001 C14 H14 SING 92 M_SRN_00001 C13 C12 SING 93 M_SRN_00001 C13 H13 SING 94 M_SRN_00001 C12 O8 SING 95 M_SRN_00001 C12 C10 SING 96 M_SRN_00001 C12 H12 SING 97 M_SRN_00001 O8 C35 SING 98 M_SRN_00001 C35 C34 SING 99 M_SRN_00001 C35 C8 SING 100 M_SRN_00001 C35 H35 SING 101 M_SRN_00001 C34 C9 SING 102 M_SRN_00001 C34 H341 SING 103 M_SRN_00001 C34 H342 SING 104 M_SRN_00001 C9 C10 SING 105 M_SRN_00001 C9 O3 SING 106 M_SRN_00001 C9 H9 SING 107 M_SRN_00001 C10 C11 SING 108 M_SRN_00001 C10 H1 SING 109 M_SRN_00001 C11 H111 SING 110 M_SRN_00001 C11 H112 SING 111 M_SRN_00001 C11 H113 SING 112 M_SRN_00001 O3 C8 SING 113 M_SRN_00001 C8 C7 SING 114 M_SRN_00001 C8 H8 SING 115 M_SRN_00001 C7 C6 DOUB 116 M_SRN_00001 C7 H7 SING 117 M_SRN_00001 C6 C5 SING 118 M_SRN_00001 C6 H6 SING 119 M_SRN_00001 C5 C4 DOUB 120 M_SRN_00001 C5 H5 SING 121 M_SRN_00001 C4 C3 SING 122 M_SRN_00001 C4 H4 SING 123 M_SRN_00001 C3 C2 DOUB 124 M_SRN_00001 C3 H3 SING 125 M_SRN_00001 C2 C1 SING 126 M_SRN_00001 C2 H2 SING 127 M_SRN_00001 C1 O2 DOUB 128 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SRN_00001 SMILES ;CC1C2CC=CC3C(C4CC(O3)C(O4)C=CC=CC=CC(=O)OC5C=CC(CC=CCCC=CC(C(C(O2)CC1O)O)O)OC5C(=CC(C)CCCCC(=O)O)C)C ; M_SRN_00001 SMILES_CANONICAL ;C[C@H]1[C@H]2C/C=C/[C@H]3[C@@H]([C@H]4C[C@@H](O3)[C@H](O4)/C=C/C=C\C=C/C(=O)O[C@H]5C=C[C@H](C/C=C/CC/C=C/[C@@H]([C@@H]([C@H](O2)C[C@@H]1O)O)O)O[C@H]5/C(=C/[C@H](C)CCCCC(=O)O)/C)C ; M_SRN_00001 InChI ;InChI=1S/C47H66O11/c1-30(17-14-15-23-44(50)51)27-31(2)47-40-26-25-34(54-47)18-10-6-5-7-11-19-35(48)46(53)43-28-36(49)32(3)37(56-43)21-16-22-38-33(4)41-29-42(55-38)39(57-41)20-12-8-9-13-24-45(52)58-40/h6,8-13,16,19-20,22,24-27,30,32-43,46-49,53H,5,7,14-15,17-18,21,23,28-29H2,1-4H3,(H,50,51)/b9-8-,10-6+,19-11+,20-12+,22-16+,24-13-,31-27+/t30-,32-,33+,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,46+,47+/m1/s1 ; M_SRN_00001 InChIKey OTABDKFPJQZJRD-QLGZCQHWSA-N # _pdbx_chem_comp_model_audit.model_id M_SRN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SRT_00001 # _pdbx_chem_comp_model.id M_SRT_00001 _pdbx_chem_comp_model.comp_id SRT # _pdbx_chem_comp_model_reference.model_id M_SRT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ANOMAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SRT_00001 experiment_temperature 293.0 M_SRT_00001 publication_doi 10.1039/c0ce00576b M_SRT_00001 r_factor 4.19 M_SRT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SRT_00001 O1 O 0 3.986 1.850 12.718 1 M_SRT_00001 O11 O 0 3.321 0.412 11.165 2 M_SRT_00001 C1 C 0 4.051 1.314 11.529 3 M_SRT_00001 C2 C 0 5.066 1.891 10.570 4 M_SRT_00001 O2 O 0 5.839 2.899 11.186 5 M_SRT_00001 C3 C 0 4.295 2.477 9.371 6 M_SRT_00001 O3 O 0 3.296 3.388 9.785 7 M_SRT_00001 C4 C 0 3.644 1.407 8.518 8 M_SRT_00001 O4 O 0 2.440 1.422 8.248 9 M_SRT_00001 O41 O 0 4.478 0.521 8.104 10 M_SRT_00001 H1 H 0 3.236 1.374 13.243 11 M_SRT_00001 H2 H 0 5.657 1.175 10.256 12 M_SRT_00001 HA H 0 6.524 3.008 10.753 13 M_SRT_00001 H3 H 0 4.934 2.964 8.809 14 M_SRT_00001 HB H 0 3.647 4.060 10.129 15 M_SRT_00001 H41 H 0 4.115 -0.142 7.490 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SRT_00001 O1 C1 SING 1 M_SRT_00001 O1 H1 SING 2 M_SRT_00001 O11 C1 DOUB 3 M_SRT_00001 C1 C2 SING 4 M_SRT_00001 C2 O2 SING 5 M_SRT_00001 C2 C3 SING 6 M_SRT_00001 C2 H2 SING 7 M_SRT_00001 O2 HA SING 8 M_SRT_00001 C3 O3 SING 9 M_SRT_00001 C3 C4 SING 10 M_SRT_00001 C3 H3 SING 11 M_SRT_00001 O3 HB SING 12 M_SRT_00001 C4 O4 DOUB 13 M_SRT_00001 C4 O41 SING 14 M_SRT_00001 O41 H41 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SRT_00001 SMILES 'C(C(C(=O)O)O)(C(=O)O)O' M_SRT_00001 SMILES_CANONICAL '[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O' M_SRT_00001 InChI 'InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+' M_SRT_00001 InChIKey FEWJPZIEWOKRBE-XIXRPRMCSA-N # _pdbx_chem_comp_model_audit.model_id M_SRT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SS0_00001 # _pdbx_chem_comp_model.id M_SS0_00001 _pdbx_chem_comp_model.comp_id SS0 # _pdbx_chem_comp_model_reference.model_id M_SS0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NIFMAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SS0_00001 experiment_temperature 173.0 M_SS0_00001 publication_doi 10.1007/s10870-013-0410-5 M_SS0_00001 r_factor 5.83 M_SS0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SS0_00001 C C 0 2.844 10.656 24.918 1 M_SS0_00001 N N 0 3.097 11.237 23.594 2 M_SS0_00001 O O 0 -0.886 10.163 16.283 3 M_SS0_00001 C01 C 0 -0.199 9.562 17.321 4 M_SS0_00001 N01 N 0 1.673 7.608 20.473 5 M_SS0_00001 C02 C 0 -0.338 8.187 17.388 6 M_SS0_00001 N02 N 0 1.995 9.823 20.324 7 M_SS0_00001 C03 C 0 0.238 7.438 18.387 8 M_SS0_00001 N03 N 0 3.052 8.635 22.065 9 M_SS0_00001 C04 C 0 0.988 8.112 19.317 10 M_SS0_00001 N04 N 0 -0.556 14.499 15.811 11 M_SS0_00001 C05 C 0 1.191 9.484 19.212 12 M_SS0_00001 C06 C 0 0.549 10.277 18.236 13 M_SS0_00001 C07 C 0 2.251 8.654 20.996 14 M_SS0_00001 C08 C 0 0.628 11.793 18.164 15 M_SS0_00001 C09 C 0 0.036 12.356 16.918 16 M_SS0_00001 C10 C 0 -0.979 11.583 16.298 17 M_SS0_00001 C11 C 0 0.036 13.820 16.867 18 M_SS0_00001 C12 C 0 2.715 11.101 20.629 19 M_SS0_00001 C13 C 0 -0.896 15.842 16.015 20 M_SS0_00001 C14 C 0 0.567 14.836 14.781 21 M_SS0_00001 C15 C 0 1.976 12.039 21.514 22 M_SS0_00001 C16 C 0 1.816 11.587 22.956 23 M_SS0_00001 C17 C 0 3.989 12.378 23.714 24 M_SS0_00001 H H 0 2.304 9.844 24.822 25 M_SS0_00001 HA H 0 3.697 10.432 25.346 26 M_SS0_00001 HB H 0 2.362 11.305 25.472 27 M_SS0_00001 H02 H 0 -0.849 7.744 16.719 28 M_SS0_00001 H03 H 0 0.118 6.571 18.510 29 M_SS0_00001 HN03 H 0 3.224 7.874 22.471 30 M_SS0_00001 HN0A H 0 3.407 9.383 22.363 31 M_SS0_00001 H08 H 0 1.578 12.068 18.221 32 M_SS0_00001 H08A H 0 0.156 12.176 18.947 33 M_SS0_00001 H09 H 0 0.788 12.172 16.286 34 M_SS0_00001 H10 H 0 -1.044 11.884 15.359 35 M_SS0_00001 H10A H 0 -1.835 11.818 16.737 36 M_SS0_00001 H11 H 0 -0.398 14.141 17.698 37 M_SS0_00001 H11A H 0 0.981 14.113 16.906 38 M_SS0_00001 H12 H 0 3.581 10.881 21.057 39 M_SS0_00001 H12A H 0 2.914 11.563 19.774 40 M_SS0_00001 H13 H 0 -0.085 16.382 16.090 41 M_SS0_00001 H13A H 0 -1.436 16.162 15.263 42 M_SS0_00001 H13B H 0 -1.420 15.922 16.843 43 M_SS0_00001 H14 H 0 0.183 15.340 14.032 44 M_SS0_00001 H14A H 0 0.962 14.005 14.444 45 M_SS0_00001 H14B H 0 1.259 15.374 15.217 46 M_SS0_00001 H15 H 0 1.075 12.187 21.132 47 M_SS0_00001 H15A H 0 2.447 12.911 21.511 48 M_SS0_00001 H16 H 0 1.217 10.798 22.980 49 M_SS0_00001 H16A H 0 1.384 12.310 23.476 50 M_SS0_00001 H17 H 0 3.590 13.041 24.316 51 M_SS0_00001 H17A H 0 4.127 12.779 22.832 52 M_SS0_00001 H17B H 0 4.850 12.083 24.078 53 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SS0_00001 C N SING 1 M_SS0_00001 N C16 SING 2 M_SS0_00001 N C17 SING 3 M_SS0_00001 O C01 SING 4 M_SS0_00001 O C10 SING 5 M_SS0_00001 C01 C02 DOUB 6 M_SS0_00001 C01 C06 SING 7 M_SS0_00001 N01 C04 SING 8 M_SS0_00001 N01 C07 DOUB 9 M_SS0_00001 C02 C03 SING 10 M_SS0_00001 N02 C05 SING 11 M_SS0_00001 N02 C07 SING 12 M_SS0_00001 N02 C12 SING 13 M_SS0_00001 C03 C04 DOUB 14 M_SS0_00001 N03 C07 SING 15 M_SS0_00001 C04 C05 SING 16 M_SS0_00001 N04 C11 SING 17 M_SS0_00001 N04 C13 SING 18 M_SS0_00001 N04 C14 SING 19 M_SS0_00001 C05 C06 DOUB 20 M_SS0_00001 C06 C08 SING 21 M_SS0_00001 C08 C09 SING 22 M_SS0_00001 C09 C10 SING 23 M_SS0_00001 C09 C11 SING 24 M_SS0_00001 C12 C15 SING 25 M_SS0_00001 C15 C16 SING 26 M_SS0_00001 C H SING 27 M_SS0_00001 C HA SING 28 M_SS0_00001 C HB SING 29 M_SS0_00001 C02 H02 SING 30 M_SS0_00001 C03 H03 SING 31 M_SS0_00001 N03 HN03 SING 32 M_SS0_00001 N03 HN0A SING 33 M_SS0_00001 C08 H08 SING 34 M_SS0_00001 C08 H08A SING 35 M_SS0_00001 C09 H09 SING 36 M_SS0_00001 C10 H10 SING 37 M_SS0_00001 C10 H10A SING 38 M_SS0_00001 C11 H11 SING 39 M_SS0_00001 C11 H11A SING 40 M_SS0_00001 C12 H12 SING 41 M_SS0_00001 C12 H12A SING 42 M_SS0_00001 C13 H13 SING 43 M_SS0_00001 C13 H13A SING 44 M_SS0_00001 C13 H13B SING 45 M_SS0_00001 C14 H14 SING 46 M_SS0_00001 C14 H14A SING 47 M_SS0_00001 C14 H14B SING 48 M_SS0_00001 C15 H15 SING 49 M_SS0_00001 C15 H15A SING 50 M_SS0_00001 C16 H16 SING 51 M_SS0_00001 C16 H16A SING 52 M_SS0_00001 C17 H17 SING 53 M_SS0_00001 C17 H17A SING 54 M_SS0_00001 C17 H17B SING 55 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SS0_00001 SMILES 'CN(C)CCCn1c2c(ccc3c2CC(CO3)CN(C)C)nc1N' M_SS0_00001 SMILES_CANONICAL 'CN(C)CCCn1c2c(ccc3c2C[C@@H](CO3)CN(C)C)nc1N' M_SS0_00001 InChI ;InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1 ; M_SS0_00001 InChIKey HTUXJUVSTFSWOD-CYBMUJFWSA-N # _pdbx_chem_comp_model_audit.model_id M_SS0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SS1_00001 # _pdbx_chem_comp_model.id M_SS1_00001 _pdbx_chem_comp_model.comp_id SS1 # _pdbx_chem_comp_model_reference.model_id M_SS1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEJXAX01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SS1_00001 experiment_temperature 296.0 M_SS1_00001 publication_doi 10.1023/B:JTAN.0000038979.32555.58 M_SS1_00001 r_factor 4.54 M_SS1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SS1_00001 O1 O 0 4.018 6.920 7.485 1 M_SS1_00001 C1 C 0 3.978 7.128 6.066 2 M_SS1_00001 C2 C 0 3.193 6.046 5.391 3 M_SS1_00001 C3 C 0 3.537 4.720 5.517 4 M_SS1_00001 C4 C 0 2.798 3.722 4.901 5 M_SS1_00001 C5 C 0 1.712 4.061 4.154 6 M_SS1_00001 C6 C 0 1.370 5.366 3.999 7 M_SS1_00001 C7 C 0 2.121 6.350 4.610 8 M_SS1_00001 C8 C 0 5.406 7.197 5.616 9 M_SS1_00001 HO1 H 0 3.284 7.090 7.807 10 M_SS1_00001 H1 H 0 3.548 7.992 5.884 11 M_SS1_00001 H3 H 0 4.281 4.488 6.025 12 M_SS1_00001 H4 H 0 3.042 2.830 4.998 13 M_SS1_00001 H5 H 0 1.201 3.399 3.749 14 M_SS1_00001 H6 H 0 0.633 5.596 3.482 15 M_SS1_00001 H7 H 0 1.889 7.242 4.486 16 M_SS1_00001 H81 H 0 5.821 6.341 5.741 17 M_SS1_00001 H82 H 0 5.873 7.856 6.132 18 M_SS1_00001 H83 H 0 5.437 7.434 4.686 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SS1_00001 O1 C1 SING 1 M_SS1_00001 O1 HO1 SING 2 M_SS1_00001 C1 C2 SING 3 M_SS1_00001 C1 C8 SING 4 M_SS1_00001 C1 H1 SING 5 M_SS1_00001 C2 C3 DOUB 6 M_SS1_00001 C2 C7 SING 7 M_SS1_00001 C3 C4 SING 8 M_SS1_00001 C3 H3 SING 9 M_SS1_00001 C4 C5 DOUB 10 M_SS1_00001 C4 H4 SING 11 M_SS1_00001 C5 C6 SING 12 M_SS1_00001 C5 H5 SING 13 M_SS1_00001 C6 C7 DOUB 14 M_SS1_00001 C6 H6 SING 15 M_SS1_00001 C7 H7 SING 16 M_SS1_00001 C8 H81 SING 17 M_SS1_00001 C8 H82 SING 18 M_SS1_00001 C8 H83 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SS1_00001 SMILES 'CC(c1ccccc1)O' M_SS1_00001 SMILES_CANONICAL 'C[C@@H](c1ccccc1)O' M_SS1_00001 InChI 'InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1' M_SS1_00001 InChIKey WAPNOHKVXSQRPX-ZETCQYMHSA-N # _pdbx_chem_comp_model_audit.model_id M_SS1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SS2_00001 # _pdbx_chem_comp_model.id M_SS2_00001 _pdbx_chem_comp_model.comp_id SS2 # _pdbx_chem_comp_model_reference.model_id M_SS2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VAPROV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SS2_00001 experiment_temperature 100.0 M_SS2_00001 publication_doi 10.1039/c2ob06475h M_SS2_00001 r_factor 5.87 M_SS2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SS2_00001 O1 O 0 3.268 6.551 22.727 1 M_SS2_00001 C1 C 0 4.191 6.681 23.822 2 M_SS2_00001 C2 C 0 3.454 7.022 25.116 3 M_SS2_00001 C3 C 0 4.072 6.785 26.344 4 M_SS2_00001 C4 C 0 3.437 7.179 27.543 5 M_SS2_00001 C5 C 0 2.208 7.807 27.512 6 M_SS2_00001 C6 C 0 1.633 8.099 26.307 7 M_SS2_00001 C7 C 0 2.249 7.683 25.118 8 M_SS2_00001 C8 C 0 4.981 5.401 23.882 9 M_SS2_00001 HO1 H 0 3.001 7.205 22.408 10 M_SS2_00001 H1 H 0 4.821 7.429 23.614 11 M_SS2_00001 H3 H 0 4.920 6.359 26.374 12 M_SS2_00001 H4 H 0 3.858 7.009 28.377 13 M_SS2_00001 H5 H 0 1.766 8.034 28.320 14 M_SS2_00001 H6 H 0 0.816 8.584 26.276 15 M_SS2_00001 H7 H 0 1.820 7.864 24.290 16 M_SS2_00001 H81 H 0 5.378 5.220 23.005 17 M_SS2_00001 H82 H 0 5.692 5.487 24.550 18 M_SS2_00001 H83 H 0 4.387 4.662 24.131 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SS2_00001 O1 C1 SING 1 M_SS2_00001 O1 HO1 SING 2 M_SS2_00001 C1 C2 SING 3 M_SS2_00001 C1 C8 SING 4 M_SS2_00001 C1 H1 SING 5 M_SS2_00001 C2 C3 SING 6 M_SS2_00001 C2 C7 DOUB 7 M_SS2_00001 C3 C4 DOUB 8 M_SS2_00001 C3 H3 SING 9 M_SS2_00001 C4 C5 SING 10 M_SS2_00001 C4 H4 SING 11 M_SS2_00001 C5 C6 DOUB 12 M_SS2_00001 C5 H5 SING 13 M_SS2_00001 C6 C7 SING 14 M_SS2_00001 C6 H6 SING 15 M_SS2_00001 C7 H7 SING 16 M_SS2_00001 C8 H81 SING 17 M_SS2_00001 C8 H82 SING 18 M_SS2_00001 C8 H83 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SS2_00001 SMILES 'CC(c1ccccc1)O' M_SS2_00001 SMILES_CANONICAL 'C[C@H](c1ccccc1)O' M_SS2_00001 InChI 'InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1' M_SS2_00001 InChIKey WAPNOHKVXSQRPX-SSDOTTSWSA-N # _pdbx_chem_comp_model_audit.model_id M_SS2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_STE_00001 # _pdbx_chem_comp_model.id M_STE_00001 _pdbx_chem_comp_model.comp_id STE # _pdbx_chem_comp_model_reference.model_id M_STE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PEQBES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_STE_00001 experiment_temperature 295.0 M_STE_00001 publication_doi 10.1107/S0108270197019227 M_STE_00001 r_factor 4.2 M_STE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_STE_00001 C1 C 0 -0.229 6.677 -2.445 1 M_STE_00001 O1 O 0 -1.032 5.787 -2.480 2 M_STE_00001 O2 O 0 0.816 6.656 -1.638 3 M_STE_00001 C2 C 0 -0.240 7.900 -3.311 4 M_STE_00001 C3 C 0 -1.566 8.243 -3.941 5 M_STE_00001 C4 C 0 -1.497 9.549 -4.714 6 M_STE_00001 C5 C 0 -2.816 10.028 -5.276 7 M_STE_00001 C6 C 0 -2.702 11.320 -6.060 8 M_STE_00001 C7 C 0 -4.016 11.854 -6.587 9 M_STE_00001 C8 C 0 -3.903 13.140 -7.376 10 M_STE_00001 C9 C 0 -5.212 13.669 -7.901 11 M_STE_00001 C10 C 0 -5.098 14.950 -8.699 12 M_STE_00001 C11 C 0 -6.419 15.479 -9.227 13 M_STE_00001 C12 C 0 -6.304 16.762 -10.019 14 M_STE_00001 C13 C 0 -7.623 17.294 -10.534 15 M_STE_00001 C14 C 0 -7.504 18.579 -11.327 16 M_STE_00001 C15 C 0 -8.822 19.106 -11.847 17 M_STE_00001 C16 C 0 -8.724 20.397 -12.622 18 M_STE_00001 C17 C 0 -10.052 20.921 -13.117 19 M_STE_00001 C18 C 0 -9.963 22.195 -13.891 20 M_STE_00001 HO2 H 0 0.795 5.804 -1.075 21 M_STE_00001 H21 H 0 0.062 8.618 -2.723 22 M_STE_00001 H22 H 0 0.455 7.749 -4.060 23 M_STE_00001 H31 H 0 -2.247 8.309 -3.206 24 M_STE_00001 H32 H 0 -1.878 7.490 -4.547 25 M_STE_00001 H41 H 0 -1.090 10.273 -4.140 26 M_STE_00001 H42 H 0 -0.814 9.476 -5.472 27 M_STE_00001 H51 H 0 -3.206 9.303 -5.788 28 M_STE_00001 H52 H 0 -3.486 10.163 -4.532 29 M_STE_00001 H61 H 0 -2.253 12.023 -5.477 30 M_STE_00001 H62 H 0 -2.109 11.185 -6.889 31 M_STE_00001 H71 H 0 -4.414 11.174 -7.200 32 M_STE_00001 H72 H 0 -4.640 11.965 -5.758 33 M_STE_00001 H81 H 0 -3.425 13.855 -6.838 34 M_STE_00001 H82 H 0 -3.312 12.974 -8.099 35 M_STE_00001 H91 H 0 -5.608 12.964 -8.511 36 M_STE_00001 H92 H 0 -5.815 13.809 -7.170 37 M_STE_00001 H101 H 0 -4.670 15.618 -8.069 38 M_STE_00001 H102 H 0 -4.530 14.775 -9.476 39 M_STE_00001 H111 H 0 -6.824 14.743 -9.808 40 M_STE_00001 H112 H 0 -7.011 15.628 -8.446 41 M_STE_00001 H121 H 0 -5.891 17.478 -9.441 42 M_STE_00001 H122 H 0 -5.663 16.629 -10.737 43 M_STE_00001 H131 H 0 -8.064 16.575 -11.079 44 M_STE_00001 H132 H 0 -8.268 17.480 -9.742 45 M_STE_00001 H141 H 0 -7.065 19.301 -10.712 46 M_STE_00001 H142 H 0 -6.844 18.483 -12.154 47 M_STE_00001 H151 H 0 -9.261 18.376 -12.446 48 M_STE_00001 H152 H 0 -9.479 19.221 -10.983 49 M_STE_00001 H161 H 0 -8.252 21.153 -12.109 50 M_STE_00001 H162 H 0 -8.078 20.269 -13.400 51 M_STE_00001 H171 H 0 -10.361 20.210 -13.822 52 M_STE_00001 H172 H 0 -10.645 21.140 -12.285 53 M_STE_00001 H181 H 0 -9.559 22.982 -13.214 54 M_STE_00001 H182 H 0 -9.240 22.190 -14.556 55 M_STE_00001 H183 H 0 -10.790 22.566 -14.320 56 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_STE_00001 C1 O1 DOUB 1 M_STE_00001 C1 O2 SING 2 M_STE_00001 C1 C2 SING 3 M_STE_00001 O2 HO2 SING 4 M_STE_00001 C2 C3 SING 5 M_STE_00001 C2 H21 SING 6 M_STE_00001 C2 H22 SING 7 M_STE_00001 C3 C4 SING 8 M_STE_00001 C3 H31 SING 9 M_STE_00001 C3 H32 SING 10 M_STE_00001 C4 C5 SING 11 M_STE_00001 C4 H41 SING 12 M_STE_00001 C4 H42 SING 13 M_STE_00001 C5 C6 SING 14 M_STE_00001 C5 H51 SING 15 M_STE_00001 C5 H52 SING 16 M_STE_00001 C6 C7 SING 17 M_STE_00001 C6 H61 SING 18 M_STE_00001 C6 H62 SING 19 M_STE_00001 C7 C8 SING 20 M_STE_00001 C7 H71 SING 21 M_STE_00001 C7 H72 SING 22 M_STE_00001 C8 C9 SING 23 M_STE_00001 C8 H81 SING 24 M_STE_00001 C8 H82 SING 25 M_STE_00001 C9 C10 SING 26 M_STE_00001 C9 H91 SING 27 M_STE_00001 C9 H92 SING 28 M_STE_00001 C10 C11 SING 29 M_STE_00001 C10 H101 SING 30 M_STE_00001 C10 H102 SING 31 M_STE_00001 C11 C12 SING 32 M_STE_00001 C11 H111 SING 33 M_STE_00001 C11 H112 SING 34 M_STE_00001 C12 C13 SING 35 M_STE_00001 C12 H121 SING 36 M_STE_00001 C12 H122 SING 37 M_STE_00001 C13 C14 SING 38 M_STE_00001 C13 H131 SING 39 M_STE_00001 C13 H132 SING 40 M_STE_00001 C14 C15 SING 41 M_STE_00001 C14 H141 SING 42 M_STE_00001 C14 H142 SING 43 M_STE_00001 C15 C16 SING 44 M_STE_00001 C15 H151 SING 45 M_STE_00001 C15 H152 SING 46 M_STE_00001 C16 C17 SING 47 M_STE_00001 C16 H161 SING 48 M_STE_00001 C16 H162 SING 49 M_STE_00001 C17 C18 SING 50 M_STE_00001 C17 H171 SING 51 M_STE_00001 C17 H172 SING 52 M_STE_00001 C18 H181 SING 53 M_STE_00001 C18 H182 SING 54 M_STE_00001 C18 H183 SING 55 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_STE_00001 SMILES 'CCCCCCCCCCCCCCCCCC(=O)O' M_STE_00001 SMILES_CANONICAL 'CCCCCCCCCCCCCCCCCC(=O)O' M_STE_00001 InChI ;InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) ; M_STE_00001 InChIKey QIQXTHQIDYTFRH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_STE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_STL_00001 # _pdbx_chem_comp_model.id M_STL_00001 _pdbx_chem_comp_model.comp_id STL # _pdbx_chem_comp_model_reference.model_id M_STL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RUWFUL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_STL_00001 experiment_temperature 100.0 M_STL_00001 publication_doi 10.1021/cg100484a M_STL_00001 r_factor 3.35 M_STL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_STL_00001 C1 C 0 4.728 9.292 14.317 1 M_STL_00001 C2 C 0 5.203 8.648 15.462 2 M_STL_00001 C3 C 0 5.986 7.503 15.323 3 M_STL_00001 C4 C 0 6.289 7.003 14.061 4 M_STL_00001 C5 C 0 5.798 7.634 12.915 5 M_STL_00001 C6 C 0 5.020 8.793 13.051 6 M_STL_00001 C7 C 0 6.118 7.036 11.611 7 M_STL_00001 C8 C 0 5.553 7.306 10.431 8 M_STL_00001 C9 C 0 5.878 6.673 9.152 9 M_STL_00001 C10 C 0 6.811 5.629 9.025 10 M_STL_00001 C11 C 0 7.062 5.026 7.818 11 M_STL_00001 C12 C 0 6.404 5.449 6.660 12 M_STL_00001 C13 C 0 5.488 6.496 6.754 13 M_STL_00001 C14 C 0 5.223 7.082 7.984 14 M_STL_00001 O1 O 0 6.680 4.798 5.505 15 M_STL_00001 O2 O 0 6.462 6.927 16.464 16 M_STL_00001 O3 O 0 3.968 10.418 14.404 17 M_STL_00001 H2 H 0 4.996 8.986 16.326 18 M_STL_00001 H4 H 0 6.833 6.228 13.978 19 M_STL_00001 H6 H 0 4.692 9.237 12.279 20 M_STL_00001 H7 H 0 6.789 6.329 11.615 21 M_STL_00001 H8 H 0 4.878 7.947 10.392 22 M_STL_00001 H10 H 0 7.280 5.332 9.797 23 M_STL_00001 H11 H 0 7.690 4.315 7.770 24 M_STL_00001 H13 H 0 5.044 6.809 5.974 25 M_STL_00001 H14 H 0 4.581 7.780 8.036 26 M_STL_00001 HO1 H 0 6.288 5.180 4.868 27 M_STL_00001 HO2 H 0 6.709 6.142 16.299 28 M_STL_00001 HO3 H 0 3.921 10.662 15.206 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_STL_00001 C1 C2 DOUB 1 M_STL_00001 C1 C6 SING 2 M_STL_00001 C1 O3 SING 3 M_STL_00001 C2 C3 SING 4 M_STL_00001 C2 H2 SING 5 M_STL_00001 C3 C4 DOUB 6 M_STL_00001 C3 O2 SING 7 M_STL_00001 C4 C5 SING 8 M_STL_00001 C4 H4 SING 9 M_STL_00001 C5 C6 DOUB 10 M_STL_00001 C5 C7 SING 11 M_STL_00001 C6 H6 SING 12 M_STL_00001 C7 C8 DOUB 13 M_STL_00001 C7 H7 SING 14 M_STL_00001 C8 C9 SING 15 M_STL_00001 C8 H8 SING 16 M_STL_00001 C9 C10 DOUB 17 M_STL_00001 C9 C14 SING 18 M_STL_00001 C10 C11 SING 19 M_STL_00001 C10 H10 SING 20 M_STL_00001 C11 C12 DOUB 21 M_STL_00001 C11 H11 SING 22 M_STL_00001 C12 C13 SING 23 M_STL_00001 C12 O1 SING 24 M_STL_00001 C13 C14 DOUB 25 M_STL_00001 C13 H13 SING 26 M_STL_00001 C14 H14 SING 27 M_STL_00001 O1 HO1 SING 28 M_STL_00001 O2 HO2 SING 29 M_STL_00001 O3 HO3 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_STL_00001 SMILES 'c1cc(ccc1C=Cc2cc(cc(c2)O)O)O' M_STL_00001 SMILES_CANONICAL 'c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O' M_STL_00001 InChI ;InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ ; M_STL_00001 InChIKey LUKBXSAWLPMMSZ-OWOJBTEDSA-N # _pdbx_chem_comp_model_audit.model_id M_STL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_STR_00001 # _pdbx_chem_comp_model.id M_STR_00001 _pdbx_chem_comp_model.comp_id STR # _pdbx_chem_comp_model_reference.model_id M_STR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PROGST12 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_STR_00001 experiment_temperature 150.0 M_STR_00001 publication_doi 10.1002/jps.20983 M_STR_00001 r_factor 3.87 M_STR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_STR_00001 C1 C 0 5.093 11.081 6.510 1 M_STR_00001 C2 C 0 5.042 12.467 5.864 2 M_STR_00001 C3 C 0 6.123 12.636 4.834 3 M_STR_00001 O3 O 0 6.576 13.732 4.546 4 M_STR_00001 C4 C 0 6.566 11.429 4.139 5 M_STR_00001 C5 C 0 6.075 10.201 4.381 6 M_STR_00001 C6 C 0 6.465 9.050 3.500 7 M_STR_00001 C7 C 0 6.906 7.836 4.311 8 M_STR_00001 C8 C 0 5.848 7.429 5.330 9 M_STR_00001 C9 C 0 5.491 8.616 6.246 10 M_STR_00001 C10 C 0 5.076 9.919 5.497 11 M_STR_00001 C11 C 0 4.477 8.189 7.321 12 M_STR_00001 C12 C 0 4.947 6.985 8.149 13 M_STR_00001 C13 C 0 5.308 5.800 7.249 14 M_STR_00001 C14 C 0 6.351 6.291 6.219 15 M_STR_00001 C15 C 0 6.874 5.009 5.576 16 M_STR_00001 C16 C 0 6.918 4.006 6.753 17 M_STR_00001 C17 C 0 6.136 4.654 7.917 18 M_STR_00001 C18 C 0 4.054 5.209 6.594 19 M_STR_00001 C19 C 0 3.681 9.790 4.853 20 M_STR_00001 C20 C 0 5.335 3.665 8.751 21 M_STR_00001 O20 O 0 5.244 2.500 8.446 22 M_STR_00001 C21 C 0 4.671 4.171 9.994 23 M_STR_00001 H11 H 0 4.377 10.985 7.130 24 M_STR_00001 H12 H 0 5.904 11.002 7.045 25 M_STR_00001 H21 H 0 4.202 12.582 5.354 26 M_STR_00001 H22 H 0 5.104 13.145 6.475 27 M_STR_00001 H4 H 0 7.175 11.529 3.463 28 M_STR_00001 H61 H 0 7.175 9.321 2.889 29 M_STR_00001 H62 H 0 5.617 8.821 2.922 30 M_STR_00001 H71 H 0 7.769 8.047 4.789 31 M_STR_00001 H72 H 0 7.113 7.060 3.705 32 M_STR_00001 H8 H 0 5.063 7.135 4.837 33 M_STR_00001 H9 H 0 6.283 8.825 6.691 34 M_STR_00001 H111 H 0 4.233 8.965 7.891 35 M_STR_00001 H112 H 0 3.618 7.947 6.889 36 M_STR_00001 H121 H 0 4.243 6.756 8.783 37 M_STR_00001 H122 H 0 5.741 7.238 8.674 38 M_STR_00001 H14 H 0 7.082 6.643 6.739 39 M_STR_00001 H151 H 0 7.759 5.107 5.189 40 M_STR_00001 H152 H 0 6.314 4.680 4.832 41 M_STR_00001 H161 H 0 7.902 3.857 6.994 42 M_STR_00001 H162 H 0 6.529 3.133 6.528 43 M_STR_00001 H17 H 0 6.714 5.071 8.506 44 M_STR_00001 H181 H 0 3.413 4.918 7.281 45 M_STR_00001 H182 H 0 4.274 4.454 6.025 46 M_STR_00001 H183 H 0 3.567 5.838 6.036 47 M_STR_00001 H191 H 0 3.013 9.649 5.507 48 M_STR_00001 H192 H 0 3.444 10.601 4.364 49 M_STR_00001 H193 H 0 3.618 9.056 4.203 50 M_STR_00001 H211 H 0 4.551 3.533 10.626 51 M_STR_00001 H212 H 0 5.115 4.893 10.394 52 M_STR_00001 H213 H 0 3.864 4.556 9.729 53 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_STR_00001 C1 C2 SING 1 M_STR_00001 C1 C10 SING 2 M_STR_00001 C1 H11 SING 3 M_STR_00001 C1 H12 SING 4 M_STR_00001 C2 C3 SING 5 M_STR_00001 C2 H21 SING 6 M_STR_00001 C2 H22 SING 7 M_STR_00001 C3 O3 DOUB 8 M_STR_00001 C3 C4 SING 9 M_STR_00001 C4 C5 DOUB 10 M_STR_00001 C4 H4 SING 11 M_STR_00001 C5 C6 SING 12 M_STR_00001 C5 C10 SING 13 M_STR_00001 C6 C7 SING 14 M_STR_00001 C6 H61 SING 15 M_STR_00001 C6 H62 SING 16 M_STR_00001 C7 C8 SING 17 M_STR_00001 C7 H71 SING 18 M_STR_00001 C7 H72 SING 19 M_STR_00001 C8 C9 SING 20 M_STR_00001 C8 C14 SING 21 M_STR_00001 C8 H8 SING 22 M_STR_00001 C9 C10 SING 23 M_STR_00001 C9 C11 SING 24 M_STR_00001 C9 H9 SING 25 M_STR_00001 C10 C19 SING 26 M_STR_00001 C11 C12 SING 27 M_STR_00001 C11 H111 SING 28 M_STR_00001 C11 H112 SING 29 M_STR_00001 C12 C13 SING 30 M_STR_00001 C12 H121 SING 31 M_STR_00001 C12 H122 SING 32 M_STR_00001 C13 C14 SING 33 M_STR_00001 C13 C17 SING 34 M_STR_00001 C13 C18 SING 35 M_STR_00001 C14 C15 SING 36 M_STR_00001 C14 H14 SING 37 M_STR_00001 C15 C16 SING 38 M_STR_00001 C15 H151 SING 39 M_STR_00001 C15 H152 SING 40 M_STR_00001 C16 C17 SING 41 M_STR_00001 C16 H161 SING 42 M_STR_00001 C16 H162 SING 43 M_STR_00001 C17 C20 SING 44 M_STR_00001 C17 H17 SING 45 M_STR_00001 C18 H181 SING 46 M_STR_00001 C18 H182 SING 47 M_STR_00001 C18 H183 SING 48 M_STR_00001 C19 H191 SING 49 M_STR_00001 C19 H192 SING 50 M_STR_00001 C19 H193 SING 51 M_STR_00001 C20 O20 DOUB 52 M_STR_00001 C20 C21 SING 53 M_STR_00001 C21 H211 SING 54 M_STR_00001 C21 H212 SING 55 M_STR_00001 C21 H213 SING 56 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_STR_00001 SMILES 'CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C' M_STR_00001 SMILES_CANONICAL 'CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C' M_STR_00001 InChI ;InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 ; M_STR_00001 InChIKey RJKFOVLPORLFTN-LEKSSAKUSA-N # _pdbx_chem_comp_model_audit.model_id M_STR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SUC_00001 # _pdbx_chem_comp_model.id M_SUC_00001 _pdbx_chem_comp_model.comp_id SUC # _pdbx_chem_comp_model_reference.model_id M_SUC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SUCROS14 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SUC_00001 experiment_temperature 20.0 M_SUC_00001 publication_doi 10.1016/j.carres.2007.04.004 M_SUC_00001 r_factor 1.49 M_SUC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SUC_00001 C1 C 0 -0.380 2.362 2.110 1 M_SUC_00001 C2 C 0 -1.528 1.340 1.969 2 M_SUC_00001 C3 C 0 -1.031 -0.080 2.264 3 M_SUC_00001 C4 C 0 0.136 -0.376 1.315 4 M_SUC_00001 C5 C 0 1.244 0.674 1.478 5 M_SUC_00001 C6 C 0 2.347 0.502 0.432 6 M_SUC_00001 O1 O 0 0.034 2.451 3.477 7 M_SUC_00001 O2 O 0 -2.602 1.686 2.852 8 M_SUC_00001 O3 O 0 -2.056 -1.056 2.022 9 M_SUC_00001 O4 O 0 0.754 -1.627 1.591 10 M_SUC_00001 O5 O 0 0.718 2.008 1.283 11 M_SUC_00001 O6 O 0 1.855 0.730 -0.890 12 M_SUC_00001 "C1'" C 0 -1.337 4.321 4.215 13 M_SUC_00001 "C2'" C 0 0.083 3.798 3.980 14 M_SUC_00001 "C3'" C 0 1.005 3.825 5.224 15 M_SUC_00001 "C4'" C 0 2.388 4.048 4.603 16 M_SUC_00001 "C5'" C 0 2.070 4.964 3.410 17 M_SUC_00001 "C6'" C 0 2.979 4.776 2.204 18 M_SUC_00001 "O1'" O 0 -2.102 3.386 4.989 19 M_SUC_00001 "O2'" O 0 0.695 4.665 3.044 20 M_SUC_00001 "O3'" O 0 0.904 2.711 6.087 21 M_SUC_00001 "O4'" O 0 3.304 4.661 5.509 22 M_SUC_00001 "O6'" O 0 3.125 3.401 1.821 23 M_SUC_00001 H1 H 0 -0.736 3.338 1.741 24 M_SUC_00001 H2 H 0 -1.927 1.385 0.941 25 M_SUC_00001 H3 H 0 -0.712 -0.135 3.313 26 M_SUC_00001 H4 H 0 -0.261 -0.327 0.288 27 M_SUC_00001 H5 H 0 1.668 0.551 2.490 28 M_SUC_00001 H61 H 0 2.702 -0.513 0.557 29 M_SUC_00001 H62 H 0 3.193 1.161 0.630 30 M_SUC_00001 HO2 H 0 -3.238 2.262 2.395 31 M_SUC_00001 HO3 H 0 -2.534 -1.199 2.840 32 M_SUC_00001 HO4 H 0 0.132 -2.293 1.617 33 M_SUC_00001 HO6 H 0 1.890 1.650 -1.144 34 M_SUC_00001 "H1'1" H 0 -1.794 4.497 3.235 35 M_SUC_00001 "H1'2" H 0 -1.298 5.281 4.732 36 M_SUC_00001 "H3'" H 0 0.780 4.740 5.795 37 M_SUC_00001 "H4'" H 0 2.791 3.097 4.232 38 M_SUC_00001 "H5'" H 0 2.174 6.016 3.724 39 M_SUC_00001 "H6'1" H 0 3.992 5.086 2.450 40 M_SUC_00001 "H6'2" H 0 2.557 5.344 1.372 41 M_SUC_00001 "HO1'" H 0 -2.254 2.641 4.381 42 M_SUC_00001 "HO3'" H 0 1.183 1.916 5.611 43 M_SUC_00001 "HO4'" H 0 4.155 4.188 5.449 44 M_SUC_00001 "HO6'" H 0 2.239 3.079 1.592 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SUC_00001 C1 C2 SING 1 M_SUC_00001 C1 O1 SING 2 M_SUC_00001 C1 O5 SING 3 M_SUC_00001 C1 H1 SING 4 M_SUC_00001 C2 C3 SING 5 M_SUC_00001 C2 O2 SING 6 M_SUC_00001 C2 H2 SING 7 M_SUC_00001 C3 C4 SING 8 M_SUC_00001 C3 O3 SING 9 M_SUC_00001 C3 H3 SING 10 M_SUC_00001 C4 C5 SING 11 M_SUC_00001 C4 O4 SING 12 M_SUC_00001 C4 H4 SING 13 M_SUC_00001 C5 C6 SING 14 M_SUC_00001 C5 O5 SING 15 M_SUC_00001 C5 H5 SING 16 M_SUC_00001 C6 O6 SING 17 M_SUC_00001 C6 H61 SING 18 M_SUC_00001 C6 H62 SING 19 M_SUC_00001 O1 "C2'" SING 20 M_SUC_00001 O2 HO2 SING 21 M_SUC_00001 O3 HO3 SING 22 M_SUC_00001 O4 HO4 SING 23 M_SUC_00001 O6 HO6 SING 24 M_SUC_00001 "C1'" "C2'" SING 25 M_SUC_00001 "C1'" "O1'" SING 26 M_SUC_00001 "C1'" "H1'1" SING 27 M_SUC_00001 "C1'" "H1'2" SING 28 M_SUC_00001 "C2'" "C3'" SING 29 M_SUC_00001 "C2'" "O2'" SING 30 M_SUC_00001 "C3'" "C4'" SING 31 M_SUC_00001 "C3'" "O3'" SING 32 M_SUC_00001 "C3'" "H3'" SING 33 M_SUC_00001 "C4'" "C5'" SING 34 M_SUC_00001 "C4'" "O4'" SING 35 M_SUC_00001 "C4'" "H4'" SING 36 M_SUC_00001 "C5'" "C6'" SING 37 M_SUC_00001 "C5'" "O2'" SING 38 M_SUC_00001 "C5'" "H5'" SING 39 M_SUC_00001 "C6'" "O6'" SING 40 M_SUC_00001 "C6'" "H6'1" SING 41 M_SUC_00001 "C6'" "H6'2" SING 42 M_SUC_00001 "O1'" "HO1'" SING 43 M_SUC_00001 "O3'" "HO3'" SING 44 M_SUC_00001 "O4'" "HO4'" SING 45 M_SUC_00001 "O6'" "HO6'" SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SUC_00001 SMILES 'C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O' M_SUC_00001 SMILES_CANONICAL ;C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O ; M_SUC_00001 InChI ;InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 ; M_SUC_00001 InChIKey CZMRCDWAGMRECN-UGDNZRGBSA-N # _pdbx_chem_comp_model_audit.model_id M_SUC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SUH_00001 # _pdbx_chem_comp_model.id M_SUH_00001 _pdbx_chem_comp_model.comp_id SUH # _pdbx_chem_comp_model_reference.model_id M_SUH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DLMSUC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SUH_00001 experiment_temperature 295.0 M_SUH_00001 publication_doi 10.1107/S0567740873001871 M_SUH_00001 r_factor 6.1 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SUH_00001 OAG O 0 -4.984 5.307 0.992 1 M_SUH_00001 CAJ C 0 -4.106 4.376 1.219 2 M_SUH_00001 CAK C 0 -3.033 4.757 2.188 3 M_SUH_00001 CAL C 0 -2.069 3.632 2.548 4 M_SUH_00001 CAM C 0 -1.220 3.193 1.371 5 M_SUH_00001 OAN O 0 -0.746 2.004 1.447 6 M_SUH_00001 OAO O 0 -0.951 3.978 0.442 7 M_SUH_00001 OAP O 0 -4.154 3.270 0.689 8 M_SUH_00001 CAQ C 0 -1.135 4.070 3.675 9 M_SUH_00001 HOAG H 0 -5.672 5.016 0.415 10 M_SUH_00001 HAK H 0 -3.519 5.063 3.068 11 M_SUH_00001 HAKA H 0 -2.551 5.565 1.780 12 M_SUH_00001 HAL H 0 -2.594 2.819 2.871 13 M_SUH_00001 HOAO H 0 -0.361 3.555 -0.170 14 M_SUH_00001 HAQ H 0 -1.699 4.168 4.455 15 M_SUH_00001 HAQA H 0 -0.600 4.916 3.428 16 M_SUH_00001 HAQB H 0 -0.491 3.300 3.963 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SUH_00001 CAJ OAG SING 1 M_SUH_00001 OAG HOAG SING 2 M_SUH_00001 CAK CAJ SING 3 M_SUH_00001 CAJ OAP DOUB 4 M_SUH_00001 CAL CAK SING 5 M_SUH_00001 CAK HAK SING 6 M_SUH_00001 CAK HAKA SING 7 M_SUH_00001 CAM CAL SING 8 M_SUH_00001 CAL CAQ SING 9 M_SUH_00001 CAL HAL SING 10 M_SUH_00001 OAN CAM DOUB 11 M_SUH_00001 OAO CAM SING 12 M_SUH_00001 OAO HOAO SING 13 M_SUH_00001 CAQ HAQ SING 14 M_SUH_00001 CAQ HAQA SING 15 M_SUH_00001 CAQ HAQB SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SUH_00001 SMILES 'CC(CC(=O)O)C(=O)O' M_SUH_00001 SMILES_CANONICAL 'C[C@@H](CC(=O)O)C(=O)O' M_SUH_00001 InChI 'InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1' M_SUH_00001 InChIKey WXUAQHNMJWJLTG-VKHMYHEASA-N # _pdbx_chem_comp_model_audit.model_id M_SUH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SV7_00001 # _pdbx_chem_comp_model.id M_SV7_00001 _pdbx_chem_comp_model.comp_id SV7 # _pdbx_chem_comp_model_reference.model_id M_SV7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TICQAY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SV7_00001 experiment_temperature 292.0 M_SV7_00001 publication_doi 10.1021/om060898m M_SV7_00001 r_factor 4.15 M_SV7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SV7_00001 OAA O 0 7.688 4.269 7.258 1 M_SV7_00001 PAB P 0 6.540 5.149 6.840 2 M_SV7_00001 OAC O 0 6.986 5.916 5.563 3 M_SV7_00001 OAD O 0 5.286 4.346 6.624 4 M_SV7_00001 CAE C 0 6.252 6.391 8.085 5 M_SV7_00001 CAF C 0 7.300 7.126 8.597 6 M_SV7_00001 CAG C 0 7.085 8.144 9.498 7 M_SV7_00001 CAH C 0 5.811 8.463 9.887 8 M_SV7_00001 CAI C 0 4.765 7.759 9.396 9 M_SV7_00001 CAJ C 0 4.966 6.711 8.513 10 M_SV7_00001 HAA H 0 8.386 4.699 7.228 11 M_SV7_00001 HAC H 0 6.373 6.394 5.304 12 M_SV7_00001 HAF H 0 8.168 6.930 8.328 13 M_SV7_00001 HAJ H 0 4.240 6.220 8.205 14 M_SV7_00001 HAG H 0 7.806 8.616 9.844 15 M_SV7_00001 HAH H 0 5.667 9.161 10.484 16 M_SV7_00001 HAI H 0 3.900 7.980 9.657 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SV7_00001 OAA PAB SING 1 M_SV7_00001 PAB OAC SING 2 M_SV7_00001 PAB OAD DOUB 3 M_SV7_00001 PAB CAE SING 4 M_SV7_00001 CAE CAF SING 5 M_SV7_00001 CAE CAJ DOUB 6 M_SV7_00001 CAF CAG DOUB 7 M_SV7_00001 CAG CAH SING 8 M_SV7_00001 CAH CAI DOUB 9 M_SV7_00001 CAI CAJ SING 10 M_SV7_00001 OAA HAA SING 11 M_SV7_00001 OAC HAC SING 12 M_SV7_00001 CAF HAF SING 13 M_SV7_00001 CAJ HAJ SING 14 M_SV7_00001 CAG HAG SING 15 M_SV7_00001 CAH HAH SING 16 M_SV7_00001 CAI HAI SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SV7_00001 SMILES 'c1ccc(cc1)P(=O)(O)O' M_SV7_00001 SMILES_CANONICAL 'c1ccc(cc1)P(=O)(O)O' M_SV7_00001 InChI 'InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)' M_SV7_00001 InChIKey QLZHNIAADXEJJP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SV7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SXX_00001 # _pdbx_chem_comp_model.id M_SXX_00001 _pdbx_chem_comp_model.comp_id SXX # _pdbx_chem_comp_model_reference.model_id M_SXX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WAMFOG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SXX_00001 experiment_temperature 298.0 M_SXX_00001 publication_doi 10.1016/j.molstruc.2005.03.001 M_SXX_00001 r_factor 6.08 M_SXX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SXX_00001 C1 C 0 5.036 6.961 1.432 1 M_SXX_00001 C2 C 0 5.413 7.558 2.639 2 M_SXX_00001 C3 C 0 6.593 7.188 3.263 3 M_SXX_00001 C4 C 0 7.427 6.243 2.674 4 M_SXX_00001 C5 C 0 7.059 5.665 1.465 5 M_SXX_00001 C6 C 0 5.869 6.018 0.850 6 M_SXX_00001 O7 O 0 3.867 7.302 0.839 7 M_SXX_00001 O8 O 0 5.417 5.508 -0.335 8 M_SXX_00001 O9 O 0 4.527 8.487 3.104 9 M_SXX_00001 C10 C 0 8.685 5.818 3.284 10 M_SXX_00001 C11 C 0 9.262 6.290 4.366 11 M_SXX_00001 C12 C 0 10.540 5.784 4.885 12 M_SXX_00001 O13 O 0 11.080 4.779 4.360 13 M_SXX_00001 O14 O 0 11.041 6.395 5.876 14 M_SXX_00001 C15 C 0 4.903 9.241 4.244 15 M_SXX_00001 C14 C 0 6.225 4.530 -0.977 16 M_SXX_00001 H3 H 0 6.828 7.571 4.076 17 M_SXX_00001 H5 H 0 7.617 5.037 1.066 18 M_SXX_00001 H7 H 0 3.549 7.956 1.218 19 M_SXX_00001 H10 H 0 9.134 5.127 2.852 20 M_SXX_00001 H11 H 0 8.841 6.979 4.827 21 M_SXX_00001 H13 H 0 11.800 4.634 4.724 22 M_SXX_00001 H151 H 0 4.249 9.925 4.405 23 M_SXX_00001 H152 H 0 5.759 9.648 4.091 24 M_SXX_00001 H153 H 0 4.956 8.661 5.006 25 M_SXX_00001 H141 H 0 5.788 4.231 -1.778 26 M_SXX_00001 H142 H 0 6.357 3.786 -0.386 27 M_SXX_00001 H143 H 0 7.076 4.915 -1.201 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SXX_00001 C1 C2 DOUB 1 M_SXX_00001 C1 C6 SING 2 M_SXX_00001 C1 O7 SING 3 M_SXX_00001 C2 C3 SING 4 M_SXX_00001 C2 O9 SING 5 M_SXX_00001 C3 C4 DOUB 6 M_SXX_00001 C3 H3 SING 7 M_SXX_00001 C4 C5 SING 8 M_SXX_00001 C4 C10 SING 9 M_SXX_00001 C5 C6 DOUB 10 M_SXX_00001 C5 H5 SING 11 M_SXX_00001 C6 O8 SING 12 M_SXX_00001 O7 H7 SING 13 M_SXX_00001 O8 C14 SING 14 M_SXX_00001 O9 C15 SING 15 M_SXX_00001 C10 C11 DOUB 16 M_SXX_00001 C10 H10 SING 17 M_SXX_00001 C11 C12 SING 18 M_SXX_00001 C11 H11 SING 19 M_SXX_00001 C12 O13 SING 20 M_SXX_00001 C12 O14 DOUB 21 M_SXX_00001 O13 H13 SING 22 M_SXX_00001 C15 H151 SING 23 M_SXX_00001 C15 H152 SING 24 M_SXX_00001 C15 H153 SING 25 M_SXX_00001 C14 H141 SING 26 M_SXX_00001 C14 H142 SING 27 M_SXX_00001 C14 H143 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SXX_00001 SMILES 'COc1cc(cc(c1O)OC)C=CC(=O)O' M_SXX_00001 SMILES_CANONICAL 'COc1cc(cc(c1O)OC)/C=C/C(=O)O' M_SXX_00001 InChI ;InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ ; M_SXX_00001 InChIKey PCMORTLOPMLEFB-ONEGZZNKSA-N # _pdbx_chem_comp_model_audit.model_id M_SXX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SY9_00001 # _pdbx_chem_comp_model.id M_SY9_00001 _pdbx_chem_comp_model.comp_id SY9 # _pdbx_chem_comp_model_reference.model_id M_SY9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZZZUEE03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SY9_00001 experiment_temperature 100.0 M_SY9_00001 publication_doi 10.1107/S0108768104032781 M_SY9_00001 r_factor 1.68 M_SY9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SY9_00001 CAV C 0 5.841 3.823 9.252 1 M_SY9_00001 CAU C 0 5.871 4.152 10.738 2 M_SY9_00001 CAT C 0 5.419 2.916 11.526 3 M_SY9_00001 CAN C 0 6.530 1.866 11.363 4 M_SY9_00001 CAK C 0 6.794 1.483 9.900 5 M_SY9_00001 NAH N 0 8.195 0.987 9.847 6 M_SY9_00001 CAA C 0 9.003 1.918 9.151 7 M_SY9_00001 CAF C 0 10.385 1.912 8.949 8 M_SY9_00001 CAE C 0 10.941 2.983 8.234 9 M_SY9_00001 CAD C 0 10.149 4.021 7.733 10 M_SY9_00001 CAC C 0 8.764 3.988 7.916 11 M_SY9_00001 CAB C 0 8.196 2.935 8.623 12 M_SY9_00001 CAG C 0 6.741 2.631 8.850 13 M_SY9_00001 CAW C 0 6.028 2.178 7.557 14 M_SY9_00001 CAX C 0 4.558 2.246 7.957 15 M_SY9_00001 NAY N 0 4.466 3.455 8.799 16 M_SY9_00001 CAS C 0 3.497 3.327 9.896 17 M_SY9_00001 CAR C 0 4.051 2.479 11.014 18 M_SY9_00001 CAQ C 0 3.430 1.386 11.477 19 M_SY9_00001 CAP C 0 4.057 0.495 12.517 20 M_SY9_00001 OAO O 0 5.223 -0.162 12.004 21 M_SY9_00001 CAM C 0 6.440 0.569 12.180 22 M_SY9_00001 CAL C 0 7.556 -0.405 11.740 23 M_SY9_00001 CAI C 0 8.643 0.169 10.854 24 M_SY9_00001 OAJ O 0 9.835 -0.096 11.007 25 M_SY9_00001 HAV H 0 6.204 4.668 8.708 26 M_SY9_00001 HAU1 H 0 5.221 4.982 10.938 27 M_SY9_00001 HAU2 H 0 6.883 4.426 10.970 28 M_SY9_00001 HAT H 0 5.293 3.170 12.556 29 M_SY9_00001 HAN H 0 7.420 2.381 11.662 30 M_SY9_00001 HAK H 0 6.145 0.688 9.592 31 M_SY9_00001 HAM H 0 6.507 0.796 13.223 32 M_SY9_00001 HAF H 0 10.996 1.082 9.285 33 M_SY9_00001 HAE H 0 12.016 2.961 8.100 34 M_SY9_00001 HAD H 0 10.623 4.838 7.208 35 M_SY9_00001 HAC H 0 8.135 4.773 7.516 36 M_SY9_00001 HAW1 H 0 6.265 2.857 6.760 37 M_SY9_00001 HAW2 H 0 6.379 1.224 7.215 38 M_SY9_00001 HAX1 H 0 4.288 1.403 8.566 39 M_SY9_00001 HAX2 H 0 3.888 2.307 7.122 40 M_SY9_00001 HAS1 H 0 3.227 4.310 10.232 41 M_SY9_00001 HAS2 H 0 2.632 2.865 9.460 42 M_SY9_00001 HAQ H 0 2.478 1.141 11.061 43 M_SY9_00001 HAP1 H 0 3.379 -0.270 12.841 44 M_SY9_00001 HAP2 H 0 4.300 1.019 13.422 45 M_SY9_00001 HAL1 H 0 8.019 -0.854 12.596 46 M_SY9_00001 HAL2 H 0 7.058 -1.168 11.175 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SY9_00001 CAV CAU SING 1 M_SY9_00001 CAV CAG SING 2 M_SY9_00001 CAV NAY SING 3 M_SY9_00001 CAU CAT SING 4 M_SY9_00001 CAT CAN SING 5 M_SY9_00001 CAT CAR SING 6 M_SY9_00001 CAN CAK SING 7 M_SY9_00001 CAN CAM SING 8 M_SY9_00001 CAK NAH SING 9 M_SY9_00001 CAK CAG SING 10 M_SY9_00001 NAH CAA SING 11 M_SY9_00001 NAH CAI SING 12 M_SY9_00001 CAA CAF SING 13 M_SY9_00001 CAA CAB DOUB 14 M_SY9_00001 CAF CAE DOUB 15 M_SY9_00001 CAE CAD SING 16 M_SY9_00001 CAD CAC DOUB 17 M_SY9_00001 CAC CAB SING 18 M_SY9_00001 CAB CAG SING 19 M_SY9_00001 CAG CAW SING 20 M_SY9_00001 CAW CAX SING 21 M_SY9_00001 CAX NAY SING 22 M_SY9_00001 NAY CAS SING 23 M_SY9_00001 CAS CAR SING 24 M_SY9_00001 CAR CAQ DOUB 25 M_SY9_00001 CAQ CAP SING 26 M_SY9_00001 CAP OAO SING 27 M_SY9_00001 OAO CAM SING 28 M_SY9_00001 CAM CAL SING 29 M_SY9_00001 CAL CAI SING 30 M_SY9_00001 CAI OAJ DOUB 31 M_SY9_00001 CAV HAV SING 32 M_SY9_00001 CAU HAU1 SING 33 M_SY9_00001 CAU HAU2 SING 34 M_SY9_00001 CAT HAT SING 35 M_SY9_00001 CAN HAN SING 36 M_SY9_00001 CAK HAK SING 37 M_SY9_00001 CAM HAM SING 38 M_SY9_00001 CAF HAF SING 39 M_SY9_00001 CAE HAE SING 40 M_SY9_00001 CAD HAD SING 41 M_SY9_00001 CAC HAC SING 42 M_SY9_00001 CAW HAW1 SING 43 M_SY9_00001 CAW HAW2 SING 44 M_SY9_00001 CAX HAX1 SING 45 M_SY9_00001 CAX HAX2 SING 46 M_SY9_00001 CAS HAS1 SING 47 M_SY9_00001 CAS HAS2 SING 48 M_SY9_00001 CAQ HAQ SING 49 M_SY9_00001 CAP HAP1 SING 50 M_SY9_00001 CAP HAP2 SING 51 M_SY9_00001 CAL HAL1 SING 52 M_SY9_00001 CAL HAL2 SING 53 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SY9_00001 SMILES 'c1ccc2c(c1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5' M_SY9_00001 SMILES_CANONICAL 'c1ccc2c(c1)[C@]34CC[N@@]5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5' M_SY9_00001 InChI ;InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 ; M_SY9_00001 InChIKey QMGVPVSNSZLJIA-FVWCLLPLSA-N # _pdbx_chem_comp_model_audit.model_id M_SY9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SYN_00001 # _pdbx_chem_comp_model.id M_SYN_00001 _pdbx_chem_comp_model.comp_id SYN # _pdbx_chem_comp_model_reference.model_id M_SYN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LINKID # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SYN_00001 experiment_temperature 296.0 M_SYN_00001 publication_doi 10.1016/j.jorganchem.2007.07.045 M_SYN_00001 r_factor 3.25 M_SYN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SYN_00001 CAF C 0 1.187 2.932 4.896 1 M_SYN_00001 CAD C 0 0.024 3.259 5.504 2 M_SYN_00001 CAC C 0 -0.017 3.931 6.689 3 M_SYN_00001 CAE C 0 1.186 4.312 7.299 4 M_SYN_00001 CAG C 0 2.395 3.985 6.690 5 M_SYN_00001 CAH C 0 2.403 3.290 5.478 6 M_SYN_00001 CAB C 0 3.706 2.961 4.852 7 M_SYN_00001 CAA C 0 3.937 2.128 3.886 8 M_SYN_00001 H1 H 0 1.177 2.470 4.088 9 M_SYN_00001 H2 H 0 -0.777 3.015 5.099 10 M_SYN_00001 H3 H 0 -0.833 4.137 7.086 11 M_SYN_00001 H4 H 0 1.177 4.779 8.105 12 M_SYN_00001 H5 H 0 3.199 4.229 7.091 13 M_SYN_00001 H6 H 0 4.447 3.405 5.194 14 M_SYN_00001 H8 H 0 3.235 1.654 3.503 15 M_SYN_00001 H9 H 0 4.805 2.006 3.576 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SYN_00001 CAC CAE DOUB 1 M_SYN_00001 CAC CAD SING 2 M_SYN_00001 CAE CAG SING 3 M_SYN_00001 CAD CAF DOUB 4 M_SYN_00001 CAG CAH DOUB 5 M_SYN_00001 CAF CAH SING 6 M_SYN_00001 CAH CAB SING 7 M_SYN_00001 CAB CAA DOUB 8 M_SYN_00001 CAF H1 SING 9 M_SYN_00001 CAD H2 SING 10 M_SYN_00001 CAC H3 SING 11 M_SYN_00001 CAE H4 SING 12 M_SYN_00001 CAG H5 SING 13 M_SYN_00001 CAB H6 SING 14 M_SYN_00001 CAA H8 SING 15 M_SYN_00001 CAA H9 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SYN_00001 SMILES C=Cc1ccccc1 M_SYN_00001 SMILES_CANONICAL C=Cc1ccccc1 M_SYN_00001 InChI InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 M_SYN_00001 InChIKey PPBRXRYQALVLMV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SYN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SZ1_00001 # _pdbx_chem_comp_model.id M_SZ1_00001 _pdbx_chem_comp_model.comp_id SZ1 # _pdbx_chem_comp_model_reference.model_id M_SZ1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LERTUY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SZ1_00001 experiment_temperature 100.0 M_SZ1_00001 publication_doi 10.1021/cg060258m M_SZ1_00001 r_factor 4.44 M_SZ1_00001 all_atoms_have_sites Y M_SZ1_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SZ1_00001 N N 0 4.458 4.225 1.657 1 M_SZ1_00001 C1 C 0 3.092 4.772 1.539 2 M_SZ1_00001 C2 C 0 2.219 3.624 1.016 3 M_SZ1_00001 C3 C 0 0.793 3.945 0.719 4 M_SZ1_00001 C4 C 0 -0.085 3.994 2.036 5 M_SZ1_00001 C5 C 0 0.094 5.081 2.984 6 M_SZ1_00001 C6 C 0 1.240 6.051 2.802 7 M_SZ1_00001 C7 C 0 2.618 5.399 2.845 8 M_SZ1_00001 HN H 0 4.969 4.787 2.043 9 M_SZ1_00001 HNA H 0 4.447 3.545 2.219 10 M_SZ1_00001 H1 H 0 3.133 5.486 0.910 11 M_SZ1_00001 H2 H 0 2.237 2.895 1.684 12 M_SZ1_00001 H2A H 0 2.634 3.274 0.189 13 M_SZ1_00001 H3 H 0 0.744 4.822 0.261 14 M_SZ1_00001 H3A H 0 0.425 3.261 0.106 15 M_SZ1_00001 H4 H 0 0.068 3.147 2.526 16 M_SZ1_00001 H4A H 0 -1.035 3.997 1.759 17 M_SZ1_00001 H5 H 0 0.188 4.677 3.883 18 M_SZ1_00001 H5A H 0 -0.742 5.610 2.989 19 M_SZ1_00001 H6 H 0 1.169 6.690 3.473 20 M_SZ1_00001 H6A H 0 1.142 6.554 1.969 21 M_SZ1_00001 H7 H 0 2.629 4.707 3.529 22 M_SZ1_00001 H7A H 0 3.289 6.063 3.074 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SZ1_00001 N C1 SING 1 M_SZ1_00001 C1 C2 SING 2 M_SZ1_00001 C1 C7 SING 3 M_SZ1_00001 C2 C3 SING 4 M_SZ1_00001 C3 C4 SING 5 M_SZ1_00001 C4 C5 SING 6 M_SZ1_00001 C5 C6 SING 7 M_SZ1_00001 C6 C7 SING 8 M_SZ1_00001 N HN SING 9 M_SZ1_00001 N HNA SING 10 M_SZ1_00001 C1 H1 SING 11 M_SZ1_00001 C2 H2 SING 12 M_SZ1_00001 C2 H2A SING 13 M_SZ1_00001 C3 H3 SING 14 M_SZ1_00001 C3 H3A SING 15 M_SZ1_00001 C4 H4 SING 16 M_SZ1_00001 C4 H4A SING 17 M_SZ1_00001 C5 H5 SING 18 M_SZ1_00001 C5 H5A SING 19 M_SZ1_00001 C6 H6 SING 20 M_SZ1_00001 C6 H6A SING 21 M_SZ1_00001 C7 H7 SING 22 M_SZ1_00001 C7 H7A SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SZ1_00001 SMILES 'C1CCCC(CC1)N' M_SZ1_00001 SMILES_CANONICAL 'C1CCCC(CC1)N' M_SZ1_00001 InChI InChI=1S/C7H15N/c8-7-5-3-1-2-4-6-7/h7H,1-6,8H2 M_SZ1_00001 InChIKey VXVVUHQULXCUPF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_SZ1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_SZ3_00001 # _pdbx_chem_comp_model.id M_SZ3_00001 _pdbx_chem_comp_model.comp_id SZ3 # _pdbx_chem_comp_model_reference.model_id M_SZ3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MATCIU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SZ3_00001 experiment_temperature 298.0 M_SZ3_00001 publication_doi 10.1021/ja042738c M_SZ3_00001 r_factor 6.6 M_SZ3_00001 all_atoms_have_sites Y M_SZ3_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SZ3_00001 N N 0 0.693 0.742 4.553 1 M_SZ3_00001 O O 0 -1.308 5.156 1.632 2 M_SZ3_00001 C1 C 0 0.485 2.019 3.862 3 M_SZ3_00001 C2 C 0 -0.729 2.727 4.430 4 M_SZ3_00001 C3 C 0 -0.994 4.047 3.735 5 M_SZ3_00001 C4 C 0 -1.127 3.885 2.247 6 M_SZ3_00001 C5 C 0 0.081 3.183 1.672 7 M_SZ3_00001 C6 C 0 0.343 1.860 2.369 8 M_SZ3_00001 HN H 0 0.732 0.646 5.196 9 M_SZ3_00001 HNA H 0 1.499 0.397 4.321 10 M_SZ3_00001 HO H 0 -2.154 5.475 1.565 11 M_SZ3_00001 H1 H 0 1.268 2.583 4.031 12 M_SZ3_00001 H2 H 0 -1.507 2.154 4.335 13 M_SZ3_00001 H2A H 0 -0.591 2.887 5.377 14 M_SZ3_00001 H3 H 0 -1.811 4.435 4.088 15 M_SZ3_00001 H3A H 0 -0.267 4.660 3.926 16 M_SZ3_00001 H4 H 0 -1.919 3.338 2.066 17 M_SZ3_00001 H5 H 0 -0.060 3.024 0.725 18 M_SZ3_00001 H5A H 0 0.859 3.754 1.767 19 M_SZ3_00001 H6 H 0 1.155 1.467 2.012 20 M_SZ3_00001 H6A H 0 -0.389 1.252 2.181 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SZ3_00001 N C1 SING 1 M_SZ3_00001 O C4 SING 2 M_SZ3_00001 C1 C2 SING 3 M_SZ3_00001 C1 C6 SING 4 M_SZ3_00001 C2 C3 SING 5 M_SZ3_00001 C3 C4 SING 6 M_SZ3_00001 C4 C5 SING 7 M_SZ3_00001 C5 C6 SING 8 M_SZ3_00001 N HN SING 9 M_SZ3_00001 N HNA SING 10 M_SZ3_00001 O HO SING 11 M_SZ3_00001 C1 H1 SING 12 M_SZ3_00001 C2 H2 SING 13 M_SZ3_00001 C2 H2A SING 14 M_SZ3_00001 C3 H3 SING 15 M_SZ3_00001 C3 H3A SING 16 M_SZ3_00001 C4 H4 SING 17 M_SZ3_00001 C5 H5 SING 18 M_SZ3_00001 C5 H5A SING 19 M_SZ3_00001 C6 H6 SING 20 M_SZ3_00001 C6 H6A SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SZ3_00001 SMILES 'C1CC(CCC1N)O' M_SZ3_00001 SMILES_CANONICAL 'C1CC(CCC1N)O' M_SZ3_00001 InChI 'InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/t5-,6-' M_SZ3_00001 InChIKey IMLXLGZJLAOKJN-IZLXSQMJSA-N # _pdbx_chem_comp_model_audit.model_id M_SZ3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_T4A_00001 # _pdbx_chem_comp_model.id M_T4A_00001 _pdbx_chem_comp_model.comp_id T4A # _pdbx_chem_comp_model_reference.model_id M_T4A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TITACE10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_T4A_00001 experiment_temperature 295.0 M_T4A_00001 publication_doi 10.1021/jm00222a018 M_T4A_00001 r_factor 9.8 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_T4A_00001 C1 C 0 23.104 3.310 1.999 1 M_T4A_00001 C2 C 0 23.730 2.481 1.073 2 M_T4A_00001 C3 C 0 23.432 2.625 -0.297 3 M_T4A_00001 C4 C 0 22.538 3.606 -0.724 4 M_T4A_00001 C5 C 0 21.990 4.434 0.185 5 M_T4A_00001 C6 C 0 22.245 4.288 1.593 6 M_T4A_00001 C7 C 0 23.475 3.220 3.472 7 M_T4A_00001 C8 C 0 23.318 1.853 4.110 8 M_T4A_00001 "C1'" C 0 21.275 3.052 -2.659 9 M_T4A_00001 "C6'" C 0 20.538 2.078 -1.940 10 M_T4A_00001 "C5'" C 0 19.509 1.410 -2.661 11 M_T4A_00001 "C4'" C 0 19.223 1.637 -3.977 12 M_T4A_00001 "C3'" C 0 20.029 2.564 -4.668 13 M_T4A_00001 "C2'" C 0 21.049 3.271 -4.011 14 M_T4A_00001 I3 I 0 24.312 1.321 -1.682 15 M_T4A_00001 I5 I 0 20.748 6.047 -0.439 16 M_T4A_00001 "I5'" I 0 18.343 0.014 -1.579 17 M_T4A_00001 "I3'" I 0 19.824 2.858 -6.716 18 M_T4A_00001 O8 O 0 23.767 1.782 5.317 19 M_T4A_00001 O9 O 0 22.785 0.880 3.563 20 M_T4A_00001 O4 O 0 22.290 3.783 -2.078 21 M_T4A_00001 "O4'" O 0 18.219 0.944 -4.598 22 M_T4A_00001 H21 H 0 24.438 1.734 1.401 23 M_T4A_00001 H61 H 0 21.767 4.938 2.311 24 M_T4A_00001 H71 H 0 22.836 3.926 4.025 25 M_T4A_00001 H72 H 0 24.528 3.522 3.574 26 M_T4A_00001 "H6'1" H 0 20.745 1.856 -0.903 27 M_T4A_00001 "H2'1" H 0 21.654 3.982 -4.554 28 M_T4A_00001 HO91 H 0 22.779 0.144 4.164 29 M_T4A_00001 "H4'O" H 0 18.155 1.222 -5.505 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_T4A_00001 C1 C2 DOUB 1 M_T4A_00001 C1 C6 SING 2 M_T4A_00001 C1 C7 SING 3 M_T4A_00001 C2 C3 SING 4 M_T4A_00001 C2 H21 SING 5 M_T4A_00001 C3 C4 DOUB 6 M_T4A_00001 C3 I3 SING 7 M_T4A_00001 C4 C5 SING 8 M_T4A_00001 C4 O4 SING 9 M_T4A_00001 C5 C6 DOUB 10 M_T4A_00001 C5 I5 SING 11 M_T4A_00001 C6 H61 SING 12 M_T4A_00001 C7 C8 SING 13 M_T4A_00001 C7 H71 SING 14 M_T4A_00001 C7 H72 SING 15 M_T4A_00001 C8 O8 DOUB 16 M_T4A_00001 C8 O9 SING 17 M_T4A_00001 "C1'" "C6'" DOUB 18 M_T4A_00001 "C1'" "C2'" SING 19 M_T4A_00001 "C1'" O4 SING 20 M_T4A_00001 "C6'" "C5'" SING 21 M_T4A_00001 "C6'" "H6'1" SING 22 M_T4A_00001 "C5'" "C4'" DOUB 23 M_T4A_00001 "C5'" "I5'" SING 24 M_T4A_00001 "C4'" "C3'" SING 25 M_T4A_00001 "C4'" "O4'" SING 26 M_T4A_00001 "C3'" "C2'" DOUB 27 M_T4A_00001 "C3'" "I3'" SING 28 M_T4A_00001 "C2'" "H2'1" SING 29 M_T4A_00001 O9 HO91 SING 30 M_T4A_00001 "O4'" "H4'O" SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_T4A_00001 SMILES 'c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(=O)O' M_T4A_00001 SMILES_CANONICAL 'c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(=O)O' M_T4A_00001 InChI ;InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20) ; M_T4A_00001 InChIKey PPJYSSNKSXAVDB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_T4A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_T50_00001 # _pdbx_chem_comp_model.id M_T50_00001 _pdbx_chem_comp_model.comp_id T50 # _pdbx_chem_comp_model_reference.model_id M_T50_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUJBIC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_T50_00001 experiment_temperature 293.0 M_T50_00001 publication_doi 10.1016/j.molstruc.2009.08.005 M_T50_00001 r_factor 4.47 M_T50_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_T50_00001 N1 N 0 20.038 2.391 3.203 1 M_T50_00001 C2 C 0 21.227 2.907 3.668 2 M_T50_00001 N3 N 0 21.083 4.016 4.350 3 M_T50_00001 C4 C 0 19.000 5.303 4.947 4 M_T50_00001 C5 C 0 17.627 5.252 4.813 5 M_T50_00001 C6 C 0 16.971 4.235 4.109 6 M_T50_00001 C7 C 0 17.664 3.214 3.501 7 M_T50_00001 C8 C 0 19.048 3.252 3.640 8 M_T50_00001 C9 C 0 19.712 4.255 4.344 9 M_T50_00001 C17 C 0 22.508 2.201 3.475 10 M_T50_00001 C18 C 0 22.759 0.988 4.084 11 M_T50_00001 C4A C 0 19.724 6.392 5.688 12 M_T50_00001 C19 C 0 23.918 0.284 3.947 13 M_T50_00001 C20 C 0 24.898 0.810 3.161 14 M_T50_00001 C21 C 0 24.725 2.014 2.528 15 M_T50_00001 C22 C 0 23.538 2.699 2.707 16 M_T50_00001 F1 F 0 21.774 0.487 4.866 17 M_T50_00001 F2 F 0 23.351 3.874 2.086 18 M_T50_00001 C10 C 0 19.842 1.227 2.347 19 M_T50_00001 C11 C 0 19.333 1.605 0.974 20 M_T50_00001 C12 C 0 20.112 2.296 0.072 21 M_T50_00001 C13 C 0 19.689 2.674 -1.180 22 M_T50_00001 C14 C 0 18.412 2.349 -1.566 23 M_T50_00001 C15 C 0 17.588 1.639 -0.723 24 M_T50_00001 C16 C 0 18.071 1.288 0.517 25 M_T50_00001 F3 F 0 21.365 2.616 0.458 26 M_T50_00001 F4 F 0 17.253 0.590 1.340 27 M_T50_00001 H5 H 0 17.083 5.971 5.286 28 M_T50_00001 H6 H 0 15.994 4.231 4.111 29 M_T50_00001 H7 H 0 17.202 2.468 3.016 30 M_T50_00001 H4A1 H 0 20.521 6.616 5.223 31 M_T50_00001 H4A2 H 0 19.940 6.089 6.566 32 M_T50_00001 H4A3 H 0 19.166 7.159 5.751 33 M_T50_00001 H19 H 0 23.969 -0.585 4.409 34 M_T50_00001 H20 H 0 25.778 0.348 2.928 35 M_T50_00001 H21 H 0 25.299 2.538 1.937 36 M_T50_00001 H101 H 0 20.737 0.771 2.262 37 M_T50_00001 H102 H 0 19.252 0.655 2.770 38 M_T50_00001 H13 H 0 20.325 3.159 -1.727 39 M_T50_00001 H14 H 0 18.067 2.610 -2.533 40 M_T50_00001 H15 H 0 16.685 1.442 -0.947 41 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_T50_00001 N1 C2 SING 1 M_T50_00001 N1 C8 SING 2 M_T50_00001 N1 C10 SING 3 M_T50_00001 C2 N3 DOUB 4 M_T50_00001 C2 C17 SING 5 M_T50_00001 N3 C9 SING 6 M_T50_00001 C4 C5 DOUB 7 M_T50_00001 C4 C9 SING 8 M_T50_00001 C4 C4A SING 9 M_T50_00001 C5 C6 SING 10 M_T50_00001 C5 H5 SING 11 M_T50_00001 C6 C7 DOUB 12 M_T50_00001 C6 H6 SING 13 M_T50_00001 C7 C8 SING 14 M_T50_00001 C7 H7 SING 15 M_T50_00001 C8 C9 DOUB 16 M_T50_00001 C17 C18 SING 17 M_T50_00001 C17 C22 DOUB 18 M_T50_00001 C18 C19 DOUB 19 M_T50_00001 C18 F1 SING 20 M_T50_00001 C4A H4A1 SING 21 M_T50_00001 C4A H4A2 SING 22 M_T50_00001 C4A H4A3 SING 23 M_T50_00001 C19 C20 SING 24 M_T50_00001 C19 H19 SING 25 M_T50_00001 C20 C21 DOUB 26 M_T50_00001 C20 H20 SING 27 M_T50_00001 C21 C22 SING 28 M_T50_00001 C21 H21 SING 29 M_T50_00001 C22 F2 SING 30 M_T50_00001 C10 C11 SING 31 M_T50_00001 C10 H101 SING 32 M_T50_00001 C10 H102 SING 33 M_T50_00001 C11 C12 SING 34 M_T50_00001 C11 C16 DOUB 35 M_T50_00001 C12 C13 DOUB 36 M_T50_00001 C12 F3 SING 37 M_T50_00001 C13 C14 SING 38 M_T50_00001 C13 H13 SING 39 M_T50_00001 C14 C15 DOUB 40 M_T50_00001 C14 H14 SING 41 M_T50_00001 C15 C16 SING 42 M_T50_00001 C15 H15 SING 43 M_T50_00001 C16 F4 SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_T50_00001 SMILES 'Cc1cccc2c1nc(n2Cc3c(cccc3F)F)c4c(cccc4F)F' M_T50_00001 SMILES_CANONICAL 'Cc1cccc2c1nc(n2Cc3c(cccc3F)F)c4c(cccc4F)F' M_T50_00001 InChI ;InChI=1S/C21H14F4N2/c1-12-5-2-10-18-20(12)26-21(19-16(24)8-4-9-17(19)25)27(18)11-13-14(22)6-3-7-15(13)23/h2-10H,11H2,1H3 ; M_T50_00001 InChIKey JIYRSPUMGRIYBL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_T50_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_T6C_00001 # _pdbx_chem_comp_model.id M_T6C_00001 _pdbx_chem_comp_model.comp_id T6C # _pdbx_chem_comp_model_reference.model_id M_T6C_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CAKYOE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_T6C_00001 experiment_temperature 298.0 M_T6C_00001 publication_doi 10.1002/jps.22117 M_T6C_00001 r_factor 3.31 M_T6C_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_T6C_00001 CL2 CL 0 2.720 5.903 11.711 1 M_T6C_00001 C2 C 0 2.155 4.275 11.533 2 M_T6C_00001 C1 C 0 2.986 3.351 10.904 3 M_T6C_00001 C6 C 0 2.483 2.063 10.736 4 M_T6C_00001 CL6 CL 0 3.436 0.931 9.833 5 M_T6C_00001 O1 O 0 4.192 3.764 10.470 6 M_T6C_00001 C3 C 0 0.904 3.929 12.006 7 M_T6C_00001 C4 C 0 0.473 2.629 11.865 8 M_T6C_00001 CL4 CL 0 -1.086 2.163 12.496 9 M_T6C_00001 C5 C 0 1.250 1.683 11.236 10 M_T6C_00001 H1 H 0 4.576 3.142 10.098 11 M_T6C_00001 H2 H 0 0.361 4.565 12.413 12 M_T6C_00001 H3 H 0 0.953 0.806 11.148 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_T6C_00001 CL2 C2 SING 1 M_T6C_00001 CL4 C4 SING 2 M_T6C_00001 C3 C2 DOUB 3 M_T6C_00001 C3 C4 SING 4 M_T6C_00001 C2 C1 SING 5 M_T6C_00001 C4 C5 DOUB 6 M_T6C_00001 C1 O1 SING 7 M_T6C_00001 C1 C6 DOUB 8 M_T6C_00001 C5 C6 SING 9 M_T6C_00001 C6 CL6 SING 10 M_T6C_00001 O1 H1 SING 11 M_T6C_00001 C3 H2 SING 12 M_T6C_00001 C5 H3 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_T6C_00001 SMILES 'c1c(cc(c(c1Cl)O)Cl)Cl' M_T6C_00001 SMILES_CANONICAL 'c1c(cc(c(c1Cl)O)Cl)Cl' M_T6C_00001 InChI 'InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H' M_T6C_00001 InChIKey LINPIYWFGCPVIE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_T6C_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_T8B_00001 # _pdbx_chem_comp_model.id M_T8B_00001 _pdbx_chem_comp_model.comp_id T8B # _pdbx_chem_comp_model_reference.model_id M_T8B_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code THRBIN01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_T8B_00001 experiment_temperature 123.0 M_T8B_00001 publication_doi 10.1021/ja00537a028 M_T8B_00001 r_factor 9.3 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_T8B_00001 O1 O 0 4.066 20.837 11.135 1 M_T8B_00001 C1 C 0 3.855 19.680 10.682 2 M_T8B_00001 O2 O 0 2.783 19.248 10.261 3 M_T8B_00001 C2 C 0 5.064 18.711 10.692 4 M_T8B_00001 C3 C 0 4.871 17.451 9.874 5 M_T8B_00001 C4 C 0 4.763 16.324 10.544 6 M_T8B_00001 C5 C 0 4.514 15.093 9.863 7 M_T8B_00001 C6 C 0 4.464 13.879 10.512 8 M_T8B_00001 C7 C 0 4.245 12.643 9.874 9 M_T8B_00001 C8 C 0 4.309 11.371 10.522 10 M_T8B_00001 C9 C 0 4.122 10.156 9.906 11 M_T8B_00001 C10 C 0 4.307 8.942 10.533 12 M_T8B_00001 C11 C 0 4.109 7.781 9.895 13 M_T8B_00001 C12 C 0 4.360 6.430 10.437 14 M_T8B_00001 O3 O 0 4.530 6.272 11.597 15 M_T8B_00001 O4 O 0 4.419 5.523 9.505 16 M_T8B_00001 C13 C 0 4.665 4.138 10.023 17 M_T8B_00001 O5 O 0 3.767 7.777 8.517 18 M_T8B_00001 C14 C 0 3.592 8.975 7.855 19 M_T8B_00001 O6 O 0 3.219 8.830 6.694 20 M_T8B_00001 C15 C 0 3.781 10.206 8.514 21 M_T8B_00001 C16 C 0 3.675 11.437 7.801 22 M_T8B_00001 O7 O 0 3.301 11.437 6.523 23 M_T8B_00001 C17 C 0 3.956 12.643 8.460 24 M_T8B_00001 C18 C 0 4.049 13.870 7.791 25 M_T8B_00001 O8 O 0 3.789 13.920 6.426 26 M_T8B_00001 C19 C 0 2.441 14.461 6.154 27 M_T8B_00001 C20 C 0 4.407 15.060 8.450 28 M_T8B_00001 C21 C 0 4.655 16.303 7.780 29 M_T8B_00001 O9 O 0 4.754 16.399 6.418 30 M_T8B_00001 C22 C 0 5.931 15.792 5.803 31 M_T8B_00001 C23 C 0 4.877 17.480 8.460 32 M_T8B_00001 C24 C 0 5.226 18.795 7.770 33 M_T8B_00001 O10 O 0 6.559 18.849 7.536 34 M_T8B_00001 C25 C 0 4.181 19.556 7.419 35 M_T8B_00001 C26 C 0 4.690 20.949 7.068 36 M_T8B_00001 O11 O 0 6.091 21.107 6.795 37 M_T8B_00001 C27 C 0 3.911 22.222 7.121 38 M_T8B_00001 C28 C 0 2.776 21.569 7.079 39 M_T8B_00001 C29 C 0 1.924 22.854 7.419 40 M_T8B_00001 C30 C 0 2.431 24.251 7.344 41 M_T8B_00001 C31 C 0 3.475 24.655 7.312 42 M_T8B_00001 C32 C 0 4.450 23.652 7.142 43 M_T8B_00001 O12 O 0 5.801 23.627 7.067 44 M_T8B_00001 H1 H 0 3.262 21.341 11.105 45 M_T8B_00001 H2 H 0 5.258 18.417 11.734 46 M_T8B_00001 H3 H 0 5.937 19.248 10.294 47 M_T8B_00001 H4 H 0 4.865 16.330 11.619 48 M_T8B_00001 H5 H 0 4.603 13.874 11.583 49 M_T8B_00001 H6 H 0 4.520 11.363 11.582 50 M_T8B_00001 H7 H 0 4.621 8.927 11.566 51 M_T8B_00001 H8 H 0 4.702 3.432 9.180 52 M_T8B_00001 H9 H 0 5.623 4.114 10.563 53 M_T8B_00001 H10 H 0 3.852 3.852 10.706 54 M_T8B_00001 H11 H 0 3.170 10.543 6.231 55 M_T8B_00001 H12 H 0 2.365 15.480 6.562 56 M_T8B_00001 H13 H 0 1.685 13.818 6.630 57 M_T8B_00001 H14 H 0 2.268 14.487 5.068 58 M_T8B_00001 H15 H 0 5.893 15.936 4.713 59 M_T8B_00001 H16 H 0 6.839 16.266 6.204 60 M_T8B_00001 H17 H 0 5.950 14.716 6.030 61 M_T8B_00001 H18 H 0 3.150 19.236 7.389 62 M_T8B_00001 H19 H 0 6.549 20.304 7.013 63 M_T8B_00001 H20 H 0 2.520 20.538 6.884 64 M_T8B_00001 H21 H 0 0.899 22.708 7.728 65 M_T8B_00001 H22 H 0 1.659 25.006 7.316 66 M_T8B_00001 H23 H 0 3.711 25.705 7.403 67 M_T8B_00001 H24 H 0 6.136 24.516 7.080 68 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_T8B_00001 C13 O4 SING 1 M_T8B_00001 O4 C12 SING 2 M_T8B_00001 O3 C12 DOUB 3 M_T8B_00001 C12 C11 SING 4 M_T8B_00001 C11 O5 SING 5 M_T8B_00001 C11 C10 DOUB 6 M_T8B_00001 O5 C14 SING 7 M_T8B_00001 C10 C9 SING 8 M_T8B_00001 C14 O6 DOUB 9 M_T8B_00001 C14 C15 SING 10 M_T8B_00001 C9 C15 SING 11 M_T8B_00001 C9 C8 DOUB 12 M_T8B_00001 C15 C16 DOUB 13 M_T8B_00001 C8 C7 SING 14 M_T8B_00001 C16 O7 SING 15 M_T8B_00001 C16 C17 SING 16 M_T8B_00001 C7 C17 DOUB 17 M_T8B_00001 C7 C6 SING 18 M_T8B_00001 C17 C18 SING 19 M_T8B_00001 C6 C5 DOUB 20 M_T8B_00001 C18 O8 SING 21 M_T8B_00001 C18 C20 DOUB 22 M_T8B_00001 O8 C19 SING 23 M_T8B_00001 C5 C20 SING 24 M_T8B_00001 C5 C4 SING 25 M_T8B_00001 C20 C21 SING 26 M_T8B_00001 C4 C3 DOUB 27 M_T8B_00001 C21 O9 SING 28 M_T8B_00001 C21 C23 DOUB 29 M_T8B_00001 O9 C22 SING 30 M_T8B_00001 C3 C23 SING 31 M_T8B_00001 C3 C2 SING 32 M_T8B_00001 C23 C24 SING 33 M_T8B_00001 O2 C1 DOUB 34 M_T8B_00001 C2 C1 SING 35 M_T8B_00001 O10 C24 DOUB 36 M_T8B_00001 C1 O1 SING 37 M_T8B_00001 C24 C25 SING 38 M_T8B_00001 C25 C26 DOUB 39 M_T8B_00001 C26 O11 SING 40 M_T8B_00001 C26 C27 SING 41 M_T8B_00001 O12 C32 SING 42 M_T8B_00001 C27 C32 DOUB 43 M_T8B_00001 C27 C28 SING 44 M_T8B_00001 C32 C31 SING 45 M_T8B_00001 C28 C29 DOUB 46 M_T8B_00001 C31 C30 DOUB 47 M_T8B_00001 C29 C30 SING 48 M_T8B_00001 O1 H1 SING 49 M_T8B_00001 C2 H2 SING 50 M_T8B_00001 C2 H3 SING 51 M_T8B_00001 C4 H4 SING 52 M_T8B_00001 C6 H5 SING 53 M_T8B_00001 C8 H6 SING 54 M_T8B_00001 C10 H7 SING 55 M_T8B_00001 C13 H8 SING 56 M_T8B_00001 C13 H9 SING 57 M_T8B_00001 C13 H10 SING 58 M_T8B_00001 O7 H11 SING 59 M_T8B_00001 C19 H12 SING 60 M_T8B_00001 C19 H13 SING 61 M_T8B_00001 C19 H14 SING 62 M_T8B_00001 C22 H15 SING 63 M_T8B_00001 C22 H16 SING 64 M_T8B_00001 C22 H17 SING 65 M_T8B_00001 C25 H18 SING 66 M_T8B_00001 O11 H19 SING 67 M_T8B_00001 C28 H20 SING 68 M_T8B_00001 C29 H21 SING 69 M_T8B_00001 C30 H22 SING 70 M_T8B_00001 C31 H23 SING 71 M_T8B_00001 O12 H24 SING 72 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_T8B_00001 SMILES 'COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)C=C(c4ccccc4O)O)OC)cc5cc(oc(=O)c5c2O)C(=O)OC' M_T8B_00001 SMILES_CANONICAL ;COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)/C=C(/c4ccccc4O)\O)OC)cc5cc(oc(=O)c5c2O)C(=O)OC ; M_T8B_00001 InChI ;InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13- ; M_T8B_00001 InChIKey GGEDVBUCHDZLTH-MOSHPQCFSA-N # _pdbx_chem_comp_model_audit.model_id M_T8B_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TA1_00001 # _pdbx_chem_comp_model.id M_TA1_00001 _pdbx_chem_comp_model.comp_id TA1 # _pdbx_chem_comp_model_reference.model_id M_TA1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ARISOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TA1_00001 experiment_temperature 230.0 M_TA1_00001 publication_doi None M_TA1_00001 r_factor 25.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TA1_00001 O01 O 0 4.713 3.588 4.644 1 M_TA1_00001 C01 C 0 4.933 2.618 5.723 2 M_TA1_00001 C02 C 0 3.511 2.618 6.505 3 M_TA1_00001 O02 O 0 2.643 2.242 5.440 4 M_TA1_00001 C03 C 0 1.889 3.272 4.830 5 M_TA1_00001 O03 O 0 2.013 4.382 5.340 6 M_TA1_00001 C04 C 0 0.935 2.817 3.843 7 M_TA1_00001 C05 C 0 0.830 1.394 3.560 8 M_TA1_00001 C06 C 0 -0.191 1.024 2.584 9 M_TA1_00001 C07 C 0 -0.840 2.106 1.936 10 M_TA1_00001 C08 C 0 -0.706 3.472 2.246 11 M_TA1_00001 C09 C 0 0.315 3.870 3.180 12 M_TA1_00001 C10 C 0 3.511 1.477 7.615 13 M_TA1_00001 C11 C 0 2.089 0.751 7.530 14 M_TA1_00001 O04 O 0 2.242 -0.202 6.461 15 M_TA1_00001 C12 C 0 2.815 -1.423 6.673 16 M_TA1_00001 O05 O 0 3.425 -1.537 7.734 17 M_TA1_00001 C13 C 0 2.843 -2.362 5.522 18 M_TA1_00001 C14 C 0 0.801 1.508 7.202 19 M_TA1_00001 O06 O 0 0.343 1.050 8.628 20 M_TA1_00001 C15 C 0 1.498 0.142 8.822 21 M_TA1_00001 C16 C 0 2.185 0.285 10.129 22 M_TA1_00001 C17 C 0 3.587 0.882 10.039 23 M_TA1_00001 O07 O 0 3.960 1.184 11.343 24 M_TA1_00001 C18 C 0 3.664 2.049 9.038 25 M_TA1_00001 C19 C 0 2.624 3.216 9.492 26 M_TA1_00001 C20 C 0 5.019 2.789 9.417 27 M_TA1_00001 O08 O 0 5.190 3.617 10.222 28 M_TA1_00001 C21 C 0 6.345 2.020 8.948 29 M_TA1_00001 O09 O 0 7.432 2.766 9.455 30 M_TA1_00001 C22 C 0 8.014 2.504 10.687 31 M_TA1_00001 O10 O 0 7.652 1.434 11.138 32 M_TA1_00001 C23 C 0 9.064 3.415 11.101 33 M_TA1_00001 C24 C 0 6.497 1.793 7.530 34 M_TA1_00001 C25 C 0 6.688 0.657 6.915 35 M_TA1_00001 C26 C 0 6.555 0.541 5.414 36 M_TA1_00001 O11 O 0 6.163 -0.953 5.087 37 M_TA1_00001 C27 C 0 7.232 -1.650 4.577 38 M_TA1_00001 O12 O 0 8.320 -1.189 4.491 39 M_TA1_00001 C28 C 0 6.793 -3.073 4.297 40 M_TA1_00001 O13 O 0 7.862 -3.941 4.577 41 M_TA1_00001 C29 C 0 6.574 -3.062 2.625 42 M_TA1_00001 N01 N 0 6.383 -4.470 2.264 43 M_TA1_00001 C30 C 0 7.327 -4.894 1.415 44 M_TA1_00001 O14 O 0 8.158 -4.439 0.845 45 M_TA1_00001 C31 C 0 7.013 -6.346 1.080 46 M_TA1_00001 C32 C 0 5.963 -7.057 1.713 47 M_TA1_00001 C33 C 0 5.811 -8.451 1.490 48 M_TA1_00001 C34 C 0 6.726 -9.134 0.596 49 M_TA1_00001 C35 C 0 7.881 -8.394 0.112 50 M_TA1_00001 C36 C 0 8.043 -7.029 0.298 51 M_TA1_00001 C37 C 0 5.467 -2.163 2.212 52 M_TA1_00001 C38 C 0 5.849 -0.882 1.713 53 M_TA1_00001 C39 C 0 4.751 0.029 1.404 54 M_TA1_00001 C40 C 0 3.454 -0.398 1.385 55 M_TA1_00001 C41 C 0 3.187 -1.736 1.899 56 M_TA1_00001 C42 C 0 4.208 -2.561 2.242 57 M_TA1_00001 C43 C 0 5.276 1.218 4.919 58 M_TA1_00001 C44 C 0 7.003 -0.655 7.727 59 M_TA1_00001 C45 C 0 6.230 3.073 6.606 60 M_TA1_00001 C46 C 0 5.868 4.405 7.317 61 M_TA1_00001 C47 C 0 7.518 3.329 5.686 62 M_TA1_00001 H011 H 0 3.843 3.960 4.723 63 M_TA1_00001 H021 H 0 3.295 3.606 6.939 64 M_TA1_00001 H051 H 0 1.464 0.662 4.039 65 M_TA1_00001 H061 H 0 -0.436 -0.005 2.370 66 M_TA1_00001 HC71 H 0 -1.504 1.855 1.123 67 M_TA1_00001 H081 H 0 -1.355 4.206 1.792 68 M_TA1_00001 H091 H 0 0.577 4.903 3.352 69 M_TA1_00001 H101 H 0 4.311 0.752 7.404 70 M_TA1_00001 H131 H 0 3.509 -3.206 5.754 71 M_TA1_00001 H132 H 0 1.827 -2.738 5.331 72 M_TA1_00001 H133 H 0 3.214 -1.837 4.630 73 M_TA1_00001 H141 H 0 0.915 2.595 7.072 74 M_TA1_00001 H142 H 0 0.215 1.098 6.366 75 M_TA1_00001 H151 H 0 1.207 -0.904 8.645 76 M_TA1_00001 H161 H 0 2.264 -0.712 10.587 77 M_TA1_00001 H162 H 0 1.573 0.936 10.770 78 M_TA1_00001 H171 H 0 4.249 0.091 9.658 79 M_TA1_00001 H071 H 0 4.435 2.006 11.354 80 M_TA1_00001 H191 H 0 2.826 4.131 8.916 81 M_TA1_00001 H192 H 0 2.750 3.422 10.565 82 M_TA1_00001 H193 H 0 1.593 2.883 9.302 83 M_TA1_00001 H211 H 0 6.328 1.042 9.451 84 M_TA1_00001 H231 H 0 9.582 3.004 11.980 85 M_TA1_00001 H232 H 0 9.783 3.542 10.278 86 M_TA1_00001 H233 H 0 8.624 4.390 11.357 87 M_TA1_00001 H261 H 0 7.453 0.866 4.870 88 M_TA1_00001 H281 H 0 5.851 -3.332 4.803 89 M_TA1_00001 HO11 H 0 8.655 -3.435 4.708 90 M_TA1_00001 H291 H 0 7.514 -2.699 2.186 91 M_TA1_00001 HN01 H 0 5.639 -5.043 2.609 92 M_TA1_00001 H321 H 0 5.278 -6.538 2.367 93 M_TA1_00001 H331 H 0 5.019 -8.998 1.981 94 M_TA1_00001 H341 H 0 6.556 -10.159 0.300 95 M_TA1_00001 H351 H 0 8.651 -8.935 -0.419 96 M_TA1_00001 H361 H 0 8.888 -6.497 -0.114 97 M_TA1_00001 H381 H 0 6.883 -0.605 1.573 98 M_TA1_00001 H391 H 0 4.970 1.063 1.185 99 M_TA1_00001 H401 H 0 2.660 0.228 1.006 100 M_TA1_00001 H411 H 0 2.167 -2.073 2.008 101 M_TA1_00001 H421 H 0 3.984 -3.572 2.548 102 M_TA1_00001 H431 H 0 5.393 1.448 3.850 103 M_TA1_00001 H432 H 0 4.436 0.521 5.054 104 M_TA1_00001 H441 H 0 7.130 -1.496 7.030 105 M_TA1_00001 H442 H 0 7.929 -0.515 8.305 106 M_TA1_00001 H443 H 0 6.171 -0.869 8.414 107 M_TA1_00001 H461 H 0 4.996 4.247 7.969 108 M_TA1_00001 H462 H 0 5.628 5.170 6.564 109 M_TA1_00001 H463 H 0 6.722 4.742 7.923 110 M_TA1_00001 H471 H 0 8.366 3.633 6.318 111 M_TA1_00001 H472 H 0 7.774 2.405 5.148 112 M_TA1_00001 H473 H 0 7.298 4.126 4.961 113 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TA1_00001 O01 C01 SING 1 M_TA1_00001 O01 H011 SING 2 M_TA1_00001 C01 C02 SING 3 M_TA1_00001 C01 C43 SING 4 M_TA1_00001 C01 C45 SING 5 M_TA1_00001 C02 O02 SING 6 M_TA1_00001 C02 C10 SING 7 M_TA1_00001 C02 H021 SING 8 M_TA1_00001 O02 C03 SING 9 M_TA1_00001 C03 O03 DOUB 10 M_TA1_00001 C03 C04 SING 11 M_TA1_00001 C04 C05 DOUB 12 M_TA1_00001 C04 C09 SING 13 M_TA1_00001 C05 C06 SING 14 M_TA1_00001 C05 H051 SING 15 M_TA1_00001 C06 C07 DOUB 16 M_TA1_00001 C06 H061 SING 17 M_TA1_00001 C07 C08 SING 18 M_TA1_00001 C07 HC71 SING 19 M_TA1_00001 C08 C09 DOUB 20 M_TA1_00001 C08 H081 SING 21 M_TA1_00001 C09 H091 SING 22 M_TA1_00001 C10 C11 SING 23 M_TA1_00001 C10 C18 SING 24 M_TA1_00001 C10 H101 SING 25 M_TA1_00001 C11 O04 SING 26 M_TA1_00001 C11 C14 SING 27 M_TA1_00001 C11 C15 SING 28 M_TA1_00001 O04 C12 SING 29 M_TA1_00001 C12 O05 DOUB 30 M_TA1_00001 C12 C13 SING 31 M_TA1_00001 C13 H131 SING 32 M_TA1_00001 C13 H132 SING 33 M_TA1_00001 C13 H133 SING 34 M_TA1_00001 C14 O06 SING 35 M_TA1_00001 C14 H141 SING 36 M_TA1_00001 C14 H142 SING 37 M_TA1_00001 O06 C15 SING 38 M_TA1_00001 C15 C16 SING 39 M_TA1_00001 C15 H151 SING 40 M_TA1_00001 C16 C17 SING 41 M_TA1_00001 C16 H161 SING 42 M_TA1_00001 C16 H162 SING 43 M_TA1_00001 C17 O07 SING 44 M_TA1_00001 C17 C18 SING 45 M_TA1_00001 C17 H171 SING 46 M_TA1_00001 O07 H071 SING 47 M_TA1_00001 C18 C19 SING 48 M_TA1_00001 C18 C20 SING 49 M_TA1_00001 C19 H191 SING 50 M_TA1_00001 C19 H192 SING 51 M_TA1_00001 C19 H193 SING 52 M_TA1_00001 C20 O08 DOUB 53 M_TA1_00001 C20 C21 SING 54 M_TA1_00001 C21 O09 SING 55 M_TA1_00001 C21 C24 SING 56 M_TA1_00001 C21 H211 SING 57 M_TA1_00001 O09 C22 SING 58 M_TA1_00001 C22 O10 DOUB 59 M_TA1_00001 C22 C23 SING 60 M_TA1_00001 C23 H231 SING 61 M_TA1_00001 C23 H232 SING 62 M_TA1_00001 C23 H233 SING 63 M_TA1_00001 C24 C25 DOUB 64 M_TA1_00001 C24 C45 SING 65 M_TA1_00001 C25 C26 SING 66 M_TA1_00001 C25 C44 SING 67 M_TA1_00001 C26 O11 SING 68 M_TA1_00001 C26 C43 SING 69 M_TA1_00001 C26 H261 SING 70 M_TA1_00001 O11 C27 SING 71 M_TA1_00001 C27 O12 DOUB 72 M_TA1_00001 C27 C28 SING 73 M_TA1_00001 C28 O13 SING 74 M_TA1_00001 C28 C29 SING 75 M_TA1_00001 C28 H281 SING 76 M_TA1_00001 O13 HO11 SING 77 M_TA1_00001 C29 N01 SING 78 M_TA1_00001 C29 C37 SING 79 M_TA1_00001 C29 H291 SING 80 M_TA1_00001 N01 C30 SING 81 M_TA1_00001 N01 HN01 SING 82 M_TA1_00001 C30 O14 DOUB 83 M_TA1_00001 C30 C31 SING 84 M_TA1_00001 C31 C32 DOUB 85 M_TA1_00001 C31 C36 SING 86 M_TA1_00001 C32 C33 SING 87 M_TA1_00001 C32 H321 SING 88 M_TA1_00001 C33 C34 DOUB 89 M_TA1_00001 C33 H331 SING 90 M_TA1_00001 C34 C35 SING 91 M_TA1_00001 C34 H341 SING 92 M_TA1_00001 C35 C36 DOUB 93 M_TA1_00001 C35 H351 SING 94 M_TA1_00001 C36 H361 SING 95 M_TA1_00001 C37 C38 DOUB 96 M_TA1_00001 C37 C42 SING 97 M_TA1_00001 C38 C39 SING 98 M_TA1_00001 C38 H381 SING 99 M_TA1_00001 C39 C40 DOUB 100 M_TA1_00001 C39 H391 SING 101 M_TA1_00001 C40 C41 SING 102 M_TA1_00001 C40 H401 SING 103 M_TA1_00001 C41 C42 DOUB 104 M_TA1_00001 C41 H411 SING 105 M_TA1_00001 C42 H421 SING 106 M_TA1_00001 C43 H431 SING 107 M_TA1_00001 C43 H432 SING 108 M_TA1_00001 C44 H441 SING 109 M_TA1_00001 C44 H442 SING 110 M_TA1_00001 C44 H443 SING 111 M_TA1_00001 C45 C46 SING 112 M_TA1_00001 C45 C47 SING 113 M_TA1_00001 C46 H461 SING 114 M_TA1_00001 C46 H462 SING 115 M_TA1_00001 C46 H463 SING 116 M_TA1_00001 C47 H471 SING 117 M_TA1_00001 C47 H472 SING 118 M_TA1_00001 C47 H473 SING 119 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TA1_00001 SMILES ;CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C ; M_TA1_00001 SMILES_CANONICAL ;CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C ; M_TA1_00001 InChI ;InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 ; M_TA1_00001 InChIKey RCINICONZNJXQF-MZXODVADSA-N # _pdbx_chem_comp_model_audit.model_id M_TA1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TAN_00001 # _pdbx_chem_comp_model.id M_TAN_00001 _pdbx_chem_comp_model.comp_id TAN # _pdbx_chem_comp_model_reference.model_id M_TAN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CIPQEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TAN_00001 experiment_temperature 294.0 M_TAN_00001 publication_doi 10.1007/s10847-006-9288-6 M_TAN_00001 r_factor 4.6 M_TAN_00001 all_atoms_have_sites Y M_TAN_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TAN_00001 C C 0 6.476 2.677 8.667 1 M_TAN_00001 N N 0 6.935 3.658 8.993 2 M_TAN_00001 C1 C 0 5.558 0.649 9.475 3 M_TAN_00001 C2 C 0 5.899 1.432 8.252 4 M_TAN_00001 C3 C 0 6.904 0.708 7.421 5 M_TAN_00001 C4 C 0 4.673 1.733 7.456 6 M_TAN_00001 H1 H 0 4.905 1.164 10.031 7 M_TAN_00001 H1A H 0 6.388 0.482 10.006 8 M_TAN_00001 H1B H 0 5.152 -0.226 9.208 9 M_TAN_00001 H3 H 0 6.521 -0.166 7.120 10 M_TAN_00001 H3A H 0 7.140 1.261 6.621 11 M_TAN_00001 H3B H 0 7.726 0.540 7.964 12 M_TAN_00001 H4 H 0 4.918 2.282 6.657 13 M_TAN_00001 H4A H 0 4.025 2.242 8.022 14 M_TAN_00001 H4B H 0 4.253 0.877 7.157 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TAN_00001 C N TRIP 1 M_TAN_00001 C C2 SING 2 M_TAN_00001 C1 C2 SING 3 M_TAN_00001 C2 C3 SING 4 M_TAN_00001 C2 C4 SING 5 M_TAN_00001 C1 H1 SING 6 M_TAN_00001 C1 H1A SING 7 M_TAN_00001 C1 H1B SING 8 M_TAN_00001 C3 H3 SING 9 M_TAN_00001 C3 H3A SING 10 M_TAN_00001 C3 H3B SING 11 M_TAN_00001 C4 H4 SING 12 M_TAN_00001 C4 H4A SING 13 M_TAN_00001 C4 H4B SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TAN_00001 SMILES 'CC(C)(C)C#N' M_TAN_00001 SMILES_CANONICAL 'CC(C)(C)C#N' M_TAN_00001 InChI 'InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3' M_TAN_00001 InChIKey JAMNHZBIQDNHMM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TAN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TAR_00001 # _pdbx_chem_comp_model.id M_TAR_00001 _pdbx_chem_comp_model.comp_id TAR # _pdbx_chem_comp_model_reference.model_id M_TAR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code POGWUE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TAR_00001 experiment_temperature 150.0 M_TAR_00001 publication_doi 10.1016/j.molstruc.2008.02.011 M_TAR_00001 r_factor 2.61 M_TAR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TAR_00001 O1 O 0 1.477 2.756 7.286 1 M_TAR_00001 O11 O 0 2.404 0.829 8.014 2 M_TAR_00001 C1 C 0 2.190 1.763 7.126 3 M_TAR_00001 C2 C 0 2.939 1.518 5.814 4 M_TAR_00001 O2 O 0 2.523 2.408 4.792 5 M_TAR_00001 C3 C 0 4.457 1.653 6.091 6 M_TAR_00001 O3 O 0 4.710 2.769 6.947 7 M_TAR_00001 C4 C 0 5.195 1.888 4.764 8 M_TAR_00001 O4 O 0 5.790 2.959 4.613 9 M_TAR_00001 O41 O 0 5.117 0.921 3.900 10 M_TAR_00001 HO1 H 0 2.155 1.059 8.957 11 M_TAR_00001 H2 H 0 2.772 0.586 5.544 12 M_TAR_00001 HO2 H 0 2.395 3.176 5.089 13 M_TAR_00001 H3 H 0 4.778 0.823 6.521 14 M_TAR_00001 HO3 H 0 5.096 3.290 6.445 15 M_TAR_00001 HO4 H 0 5.597 1.191 2.908 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TAR_00001 O1 C1 DOUB 1 M_TAR_00001 O11 C1 SING 2 M_TAR_00001 O11 HO1 SING 3 M_TAR_00001 C1 C2 SING 4 M_TAR_00001 C2 O2 SING 5 M_TAR_00001 C2 C3 SING 6 M_TAR_00001 C2 H2 SING 7 M_TAR_00001 O2 HO2 SING 8 M_TAR_00001 C3 O3 SING 9 M_TAR_00001 C3 C4 SING 10 M_TAR_00001 C3 H3 SING 11 M_TAR_00001 O3 HO3 SING 12 M_TAR_00001 C4 O4 DOUB 13 M_TAR_00001 C4 O41 SING 14 M_TAR_00001 O41 HO4 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TAR_00001 SMILES 'C(C(C(=O)O)O)(C(=O)O)O' M_TAR_00001 SMILES_CANONICAL '[C@H]([C@@H](C(=O)O)O)(C(=O)O)O' M_TAR_00001 InChI 'InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1' M_TAR_00001 InChIKey FEWJPZIEWOKRBE-LWMBPPNESA-N # _pdbx_chem_comp_model_audit.model_id M_TAR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TAX_00001 # _pdbx_chem_comp_model.id M_TAX_00001 _pdbx_chem_comp_model.comp_id TAX # _pdbx_chem_comp_model_reference.model_id M_TAX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code APPBHB10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TAX_00001 experiment_temperature 295.0 M_TAX_00001 publication_doi 10.1039/j29700000001 M_TAX_00001 r_factor 10.1 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TAX_00001 CA C 0 -3.179 7.296 7.280 1 M_TAX_00001 CB C 0 -2.494 8.329 8.216 2 M_TAX_00001 OL O 0 -4.491 9.622 1.631 3 M_TAX_00001 CA1 C 0 -5.463 9.072 0.728 4 M_TAX_00001 CB1 C 0 -6.127 10.323 0.089 5 M_TAX_00001 C1 C 0 -3.849 8.754 2.478 6 M_TAX_00001 C2 C 0 -3.165 9.343 3.521 7 M_TAX_00001 C3 C 0 -2.487 8.547 4.475 8 M_TAX_00001 C5 C 0 -3.106 6.593 3.206 9 M_TAX_00001 C6 C 0 -3.799 7.380 2.270 10 M_TAX_00001 C4 C 0 -2.480 7.132 4.350 11 M_TAX_00001 C7 C 0 -1.875 6.257 5.378 12 M_TAX_00001 C8 C 0 -0.994 5.180 4.811 13 M_TAX_00001 C9 C 0 0.054 5.517 3.972 14 M_TAX_00001 C10 C 0 0.894 4.498 3.377 15 M_TAX_00001 C11 C 0 0.601 3.171 3.655 16 M_TAX_00001 C12 C 0 -0.455 2.795 4.490 17 M_TAX_00001 C13 C 0 -1.303 3.832 5.092 18 M_TAX_00001 C14 C 0 -2.156 6.342 6.669 19 M_TAX_00001 C15 C 0 -1.510 5.451 7.674 20 M_TAX_00001 C16 C 0 -2.274 4.700 8.545 21 M_TAX_00001 C17 C 0 -1.680 3.896 9.559 22 M_TAX_00001 C18 C 0 -0.256 3.853 9.623 23 M_TAX_00001 C19 C 0 0.500 4.569 8.736 24 M_TAX_00001 C20 C 0 -0.088 5.376 7.780 25 M_TAX_00001 NI N 1 -5.104 11.147 -0.621 26 M_TAX_00001 C21 C 0 -5.590 12.564 -0.802 27 M_TAX_00001 C22 C 0 -4.767 10.533 -1.948 28 M_TAX_00001 HA1 H 0 -3.909 6.714 7.861 29 M_TAX_00001 HA2 H 0 -3.697 7.833 6.472 30 M_TAX_00001 HB1 H 0 -3.255 9.001 8.641 31 M_TAX_00001 HB2 H 0 -1.977 7.799 9.030 32 M_TAX_00001 HB3 H 0 -1.765 8.918 7.641 33 M_TAX_00001 HA11 H 0 -4.978 8.451 -0.039 34 M_TAX_00001 HA12 H 0 -6.206 8.470 1.272 35 M_TAX_00001 HB11 H 0 -6.596 10.929 0.879 36 M_TAX_00001 HB12 H 0 -6.894 10.000 -0.630 37 M_TAX_00001 H2 H 0 -3.146 10.419 3.610 38 M_TAX_00001 H3 H 0 -1.973 9.017 5.300 39 M_TAX_00001 H5 H 0 -3.050 5.527 3.042 40 M_TAX_00001 H6 H 0 -4.279 6.930 1.414 41 M_TAX_00001 H9 H 0 0.248 6.557 3.757 42 M_TAX_00001 H10 H 0 1.722 4.763 2.736 43 M_TAX_00001 H11 H 0 1.213 2.400 3.211 44 M_TAX_00001 H12 H 0 -0.646 1.751 4.691 45 M_TAX_00001 H13 H 0 -2.135 3.572 5.729 46 M_TAX_00001 H16 H 0 -3.350 4.723 8.455 47 M_TAX_00001 H17 H 0 -2.287 3.337 10.256 48 M_TAX_00001 H18 H 0 0.229 3.250 10.376 49 M_TAX_00001 H19 H 0 1.577 4.503 8.785 50 M_TAX_00001 H20 H 0 0.532 5.952 7.109 51 M_TAX_00001 HI H 0 -4.274 11.170 -0.065 52 M_TAX_00001 H211 H 0 -5.786 13.012 0.184 53 M_TAX_00001 H212 H 0 -6.517 12.560 -1.394 54 M_TAX_00001 H213 H 0 -4.823 13.152 -1.326 55 M_TAX_00001 H221 H 0 -4.013 11.151 -2.458 56 M_TAX_00001 H222 H 0 -4.366 9.521 -1.793 57 M_TAX_00001 H223 H 0 -5.675 10.477 -2.567 58 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TAX_00001 CA CB SING 1 M_TAX_00001 CA C14 SING 2 M_TAX_00001 CA HA1 SING 3 M_TAX_00001 CA HA2 SING 4 M_TAX_00001 CB HB1 SING 5 M_TAX_00001 CB HB2 SING 6 M_TAX_00001 CB HB3 SING 7 M_TAX_00001 OL CA1 SING 8 M_TAX_00001 OL C1 SING 9 M_TAX_00001 CA1 CB1 SING 10 M_TAX_00001 CA1 HA11 SING 11 M_TAX_00001 CA1 HA12 SING 12 M_TAX_00001 CB1 NI SING 13 M_TAX_00001 CB1 HB11 SING 14 M_TAX_00001 CB1 HB12 SING 15 M_TAX_00001 C1 C2 DOUB 16 M_TAX_00001 C1 C6 SING 17 M_TAX_00001 C2 C3 SING 18 M_TAX_00001 C2 H2 SING 19 M_TAX_00001 C3 C4 DOUB 20 M_TAX_00001 C3 H3 SING 21 M_TAX_00001 C5 C6 DOUB 22 M_TAX_00001 C5 C4 SING 23 M_TAX_00001 C5 H5 SING 24 M_TAX_00001 C6 H6 SING 25 M_TAX_00001 C4 C7 SING 26 M_TAX_00001 C7 C8 SING 27 M_TAX_00001 C7 C14 DOUB 28 M_TAX_00001 C8 C9 DOUB 29 M_TAX_00001 C8 C13 SING 30 M_TAX_00001 C9 C10 SING 31 M_TAX_00001 C9 H9 SING 32 M_TAX_00001 C10 C11 DOUB 33 M_TAX_00001 C10 H10 SING 34 M_TAX_00001 C11 C12 SING 35 M_TAX_00001 C11 H11 SING 36 M_TAX_00001 C12 C13 DOUB 37 M_TAX_00001 C12 H12 SING 38 M_TAX_00001 C13 H13 SING 39 M_TAX_00001 C14 C15 SING 40 M_TAX_00001 C15 C16 DOUB 41 M_TAX_00001 C15 C20 SING 42 M_TAX_00001 C16 C17 SING 43 M_TAX_00001 C16 H16 SING 44 M_TAX_00001 C17 C18 DOUB 45 M_TAX_00001 C17 H17 SING 46 M_TAX_00001 C18 C19 SING 47 M_TAX_00001 C18 H18 SING 48 M_TAX_00001 C19 C20 DOUB 49 M_TAX_00001 C19 H19 SING 50 M_TAX_00001 C20 H20 SING 51 M_TAX_00001 NI C21 SING 52 M_TAX_00001 NI C22 SING 53 M_TAX_00001 NI HI SING 54 M_TAX_00001 C21 H211 SING 55 M_TAX_00001 C21 H212 SING 56 M_TAX_00001 C21 H213 SING 57 M_TAX_00001 C22 H221 SING 58 M_TAX_00001 C22 H222 SING 59 M_TAX_00001 C22 H223 SING 60 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TAX_00001 SMILES 'CCC(=C(c1ccccc1)c2ccc(cc2)OCC[NH+](C)C)c3ccccc3' M_TAX_00001 SMILES_CANONICAL 'CC/C(=C(/c1ccccc1)\c2ccc(cc2)OCC[NH+](C)C)/c3ccccc3' M_TAX_00001 InChI ;InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25+ ; M_TAX_00001 InChIKey NKANXQFJJICGDU-OCEACIFDSA-O # _pdbx_chem_comp_model_audit.model_id M_TAX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TAY_00001 # _pdbx_chem_comp_model.id M_TAY_00001 _pdbx_chem_comp_model.comp_id TAY # _pdbx_chem_comp_model_reference.model_id M_TAY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIXTAF01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TAY_00001 experiment_temperature 173.0 M_TAY_00001 publication_doi None M_TAY_00001 r_factor 5.01 M_TAY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TAY_00001 CAA C 0 7.787 1.638 6.368 1 M_TAY_00001 CAB C 0 6.172 3.388 7.159 2 M_TAY_00001 CAC C 0 6.938 3.388 4.798 3 M_TAY_00001 NAD N 0 4.646 1.062 6.522 4 M_TAY_00001 OAE O 0 5.362 1.142 4.388 5 M_TAY_00001 CAF C 0 5.465 1.521 5.571 6 M_TAY_00001 CAG C 0 6.577 2.497 5.987 7 M_TAY_00001 HAA H 0 8.528 2.219 6.639 8 M_TAY_00001 HAAA H 0 8.060 1.098 5.598 9 M_TAY_00001 HAAB H 0 7.547 1.048 7.113 10 M_TAY_00001 HAB H 0 5.384 3.915 6.911 11 M_TAY_00001 HABA H 0 5.959 2.828 7.935 12 M_TAY_00001 HABB H 0 6.911 3.990 7.383 13 M_TAY_00001 HAC H 0 7.648 4.010 5.059 14 M_TAY_00001 HACA H 0 6.147 3.894 4.517 15 M_TAY_00001 HACB H 0 7.249 2.829 4.054 16 M_TAY_00001 HNAD H 0 4.696 1.327 7.333 17 M_TAY_00001 HNAA H 0 4.120 0.450 6.313 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TAY_00001 CAA CAG SING 1 M_TAY_00001 CAB CAG SING 2 M_TAY_00001 CAC CAG SING 3 M_TAY_00001 NAD CAF SING 4 M_TAY_00001 OAE CAF DOUB 5 M_TAY_00001 CAF CAG SING 6 M_TAY_00001 CAA HAA SING 7 M_TAY_00001 CAA HAAA SING 8 M_TAY_00001 CAA HAAB SING 9 M_TAY_00001 CAB HAB SING 10 M_TAY_00001 CAB HABA SING 11 M_TAY_00001 CAB HABB SING 12 M_TAY_00001 CAC HAC SING 13 M_TAY_00001 CAC HACA SING 14 M_TAY_00001 CAC HACB SING 15 M_TAY_00001 NAD HNAD SING 16 M_TAY_00001 NAD HNAA SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TAY_00001 SMILES 'CC(C)(C)C(=O)N' M_TAY_00001 SMILES_CANONICAL 'CC(C)(C)C(=O)N' M_TAY_00001 InChI 'InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)' M_TAY_00001 InChIKey XIPFMBOWZXULIA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TAY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TBA_00001 # _pdbx_chem_comp_model.id M_TBA_00001 _pdbx_chem_comp_model.comp_id TBA # _pdbx_chem_comp_model_reference.model_id M_TBA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAXROF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TBA_00001 experiment_temperature 298.0 M_TBA_00001 publication_doi 10.1016/j.jssc.2012.03.040 M_TBA_00001 r_factor 1.32 M_TBA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TBA_00001 N1 N 1 -2.026 13.167 4.658 1 M_TBA_00001 C11 C 0 -1.580 14.447 4.009 2 M_TBA_00001 C12 C 0 -2.247 15.685 4.532 3 M_TBA_00001 C21 C 0 -3.270 12.667 4.015 4 M_TBA_00001 C22 C 0 -3.197 12.381 2.560 5 M_TBA_00001 C31 C 0 -2.330 13.489 6.122 6 M_TBA_00001 C32 C 0 -2.208 12.398 7.086 7 M_TBA_00001 C41 C 0 -0.945 12.108 4.536 8 M_TBA_00001 C42 C 0 -0.772 11.492 3.171 9 M_TBA_00001 C13 C 0 -1.360 16.753 4.919 10 M_TBA_00001 C14 C 0 -1.922 18.112 4.833 11 M_TBA_00001 C23 C 0 -4.499 12.548 1.778 12 M_TBA_00001 C24 C 0 -5.322 11.339 1.650 13 M_TBA_00001 C33 C 0 -2.545 12.725 8.498 14 M_TBA_00001 C34 C 0 -3.543 11.867 9.113 15 M_TBA_00001 C43 C 0 0.665 11.172 2.760 16 M_TBA_00001 C44 C 0 0.882 9.814 2.137 17 M_TBA_00001 H111 H 0 -0.588 14.540 4.101 18 M_TBA_00001 H112 H 0 -1.718 14.386 3.021 19 M_TBA_00001 H121 H 0 -2.900 16.023 3.854 20 M_TBA_00001 H122 H 0 -2.837 15.445 5.303 21 M_TBA_00001 H211 H 0 -4.017 13.307 4.193 22 M_TBA_00001 H212 H 0 -3.590 11.852 4.499 23 M_TBA_00001 H221 H 0 -2.839 11.458 2.419 24 M_TBA_00001 H222 H 0 -2.484 12.946 2.145 25 M_TBA_00001 H311 H 0 -1.766 14.260 6.417 26 M_TBA_00001 H312 H 0 -3.242 13.895 6.191 27 M_TBA_00001 H321 H 0 -2.760 11.622 6.782 28 M_TBA_00001 H322 H 0 -1.284 12.018 7.043 29 M_TBA_00001 H411 H 0 -1.108 11.387 5.209 30 M_TBA_00001 H412 H 0 -0.072 12.486 4.844 31 M_TBA_00001 H421 H 0 -1.191 12.084 2.482 32 M_TBA_00001 H422 H 0 -1.330 10.664 3.105 33 M_TBA_00001 H131 H 0 -0.522 16.703 4.376 34 M_TBA_00001 H132 H 0 -1.026 16.588 5.847 35 M_TBA_00001 H141 H 0 -1.252 18.772 5.174 36 M_TBA_00001 H142 H 0 -2.141 18.322 3.880 37 M_TBA_00001 H143 H 0 -2.753 18.165 5.386 38 M_TBA_00001 H231 H 0 -4.297 12.912 0.868 39 M_TBA_00001 H232 H 0 -5.043 13.281 2.188 40 M_TBA_00001 H241 H 0 -5.107 10.709 2.396 41 M_TBA_00001 H242 H 0 -5.131 10.896 0.774 42 M_TBA_00001 H243 H 0 -6.290 11.589 1.693 43 M_TBA_00001 H331 H 0 -1.712 12.716 9.050 44 M_TBA_00001 H332 H 0 -2.842 13.678 8.558 45 M_TBA_00001 H341 H 0 -3.126 11.357 9.866 46 M_TBA_00001 H342 H 0 -4.293 12.427 9.465 47 M_TBA_00001 H343 H 0 -3.897 11.225 8.433 48 M_TBA_00001 H431 H 0 1.268 11.276 3.550 49 M_TBA_00001 H432 H 0 1.000 11.881 2.140 50 M_TBA_00001 H441 H 0 0.757 9.105 2.832 51 M_TBA_00001 H442 H 0 1.810 9.761 1.769 52 M_TBA_00001 H443 H 0 0.222 9.677 1.398 53 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TBA_00001 N1 C11 SING 1 M_TBA_00001 N1 C21 SING 2 M_TBA_00001 N1 C31 SING 3 M_TBA_00001 N1 C41 SING 4 M_TBA_00001 C11 C12 SING 5 M_TBA_00001 C11 H111 SING 6 M_TBA_00001 C11 H112 SING 7 M_TBA_00001 C12 C13 SING 8 M_TBA_00001 C12 H121 SING 9 M_TBA_00001 C12 H122 SING 10 M_TBA_00001 C21 C22 SING 11 M_TBA_00001 C21 H211 SING 12 M_TBA_00001 C21 H212 SING 13 M_TBA_00001 C22 C23 SING 14 M_TBA_00001 C22 H221 SING 15 M_TBA_00001 C22 H222 SING 16 M_TBA_00001 C31 C32 SING 17 M_TBA_00001 C31 H311 SING 18 M_TBA_00001 C31 H312 SING 19 M_TBA_00001 C32 C33 SING 20 M_TBA_00001 C32 H321 SING 21 M_TBA_00001 C32 H322 SING 22 M_TBA_00001 C41 C42 SING 23 M_TBA_00001 C41 H411 SING 24 M_TBA_00001 C41 H412 SING 25 M_TBA_00001 C42 C43 SING 26 M_TBA_00001 C42 H421 SING 27 M_TBA_00001 C42 H422 SING 28 M_TBA_00001 C13 C14 SING 29 M_TBA_00001 C13 H131 SING 30 M_TBA_00001 C13 H132 SING 31 M_TBA_00001 C14 H141 SING 32 M_TBA_00001 C14 H142 SING 33 M_TBA_00001 C14 H143 SING 34 M_TBA_00001 C23 C24 SING 35 M_TBA_00001 C23 H231 SING 36 M_TBA_00001 C23 H232 SING 37 M_TBA_00001 C24 H241 SING 38 M_TBA_00001 C24 H242 SING 39 M_TBA_00001 C24 H243 SING 40 M_TBA_00001 C33 C34 SING 41 M_TBA_00001 C33 H331 SING 42 M_TBA_00001 C33 H332 SING 43 M_TBA_00001 C34 H341 SING 44 M_TBA_00001 C34 H342 SING 45 M_TBA_00001 C34 H343 SING 46 M_TBA_00001 C43 C44 SING 47 M_TBA_00001 C43 H431 SING 48 M_TBA_00001 C43 H432 SING 49 M_TBA_00001 C44 H441 SING 50 M_TBA_00001 C44 H442 SING 51 M_TBA_00001 C44 H443 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TBA_00001 SMILES 'CCCC[N+](CCCC)(CCCC)CCCC' M_TBA_00001 SMILES_CANONICAL 'CCCC[N+](CCCC)(CCCC)CCCC' M_TBA_00001 InChI 'InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1' M_TBA_00001 InChIKey DZLFLBLQUQXARW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TBA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TBN_00001 # _pdbx_chem_comp_model.id M_TBN_00001 _pdbx_chem_comp_model.comp_id TBN # _pdbx_chem_comp_model_reference.model_id M_TBN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TUBERC01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TBN_00001 experiment_temperature 295.0 M_TBN_00001 publication_doi 10.1107/S0567740873003195 M_TBN_00001 r_factor 2.7 M_TBN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TBN_00001 "O5'" O 0 -8.990 -0.783 2.872 1 M_TBN_00001 "C5'" C 0 -9.071 -2.077 2.289 2 M_TBN_00001 "C4'" C 0 -9.069 -1.995 0.786 3 M_TBN_00001 "O4'" O 0 -7.817 -1.402 0.357 4 M_TBN_00001 "C1'" C 0 -7.307 -2.197 -0.705 5 M_TBN_00001 N9 N 0 -5.882 -2.027 -0.799 6 M_TBN_00001 C8 C 0 -4.918 -2.535 0.078 7 M_TBN_00001 C7 C 0 -3.674 -2.268 -0.397 8 M_TBN_00001 C5 C 0 -3.844 -1.557 -1.629 9 M_TBN_00001 C6 C 0 -3.012 -1.006 -2.618 10 M_TBN_00001 N1 N 0 -3.570 -0.376 -3.669 11 M_TBN_00001 C2 C 0 -4.917 -0.326 -3.754 12 M_TBN_00001 N3 N 0 -5.802 -0.806 -2.887 13 M_TBN_00001 C4 C 0 -5.225 -1.424 -1.840 14 M_TBN_00001 N6 N 0 -1.674 -1.065 -2.547 15 M_TBN_00001 "C2'" C 0 -7.756 -3.608 -0.362 16 M_TBN_00001 "O2'" O 0 -7.706 -4.517 -1.425 17 M_TBN_00001 "C3'" C 0 -9.193 -3.341 0.076 18 M_TBN_00001 "O3'" O 0 -10.045 -3.169 -1.052 19 M_TBN_00001 "H5'" H 0 -8.173 -0.670 3.101 20 M_TBN_00001 "H5'1" H 0 -8.274 -2.623 2.545 21 M_TBN_00001 "H5'2" H 0 -9.991 -2.503 2.485 22 M_TBN_00001 "H4'" H 0 -9.772 -1.470 0.482 23 M_TBN_00001 "H1'" H 0 -7.598 -1.935 -1.641 24 M_TBN_00001 H8 H 0 -5.261 -3.023 0.931 25 M_TBN_00001 H7 H 0 -2.855 -2.577 0.013 26 M_TBN_00001 H2 H 0 -5.361 0.112 -4.562 27 M_TBN_00001 HN61 H 0 -1.198 -0.707 -3.269 28 M_TBN_00001 HN62 H 0 -1.290 -1.600 -2.003 29 M_TBN_00001 "H2'" H 0 -7.202 -3.926 0.409 30 M_TBN_00001 H1 H 0 -6.890 -4.596 -1.788 31 M_TBN_00001 "H3'" H 0 -9.545 -4.019 0.663 32 M_TBN_00001 H3 H 0 -10.042 -3.805 -1.454 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TBN_00001 "O5'" "C5'" SING 1 M_TBN_00001 "O5'" "H5'" SING 2 M_TBN_00001 "C5'" "C4'" SING 3 M_TBN_00001 "C5'" "H5'1" SING 4 M_TBN_00001 "C5'" "H5'2" SING 5 M_TBN_00001 "C4'" "O4'" SING 6 M_TBN_00001 "C4'" "C3'" SING 7 M_TBN_00001 "C4'" "H4'" SING 8 M_TBN_00001 "O4'" "C1'" SING 9 M_TBN_00001 "C1'" N9 SING 10 M_TBN_00001 "C1'" "C2'" SING 11 M_TBN_00001 "C1'" "H1'" SING 12 M_TBN_00001 N9 C8 SING 13 M_TBN_00001 N9 C4 SING 14 M_TBN_00001 C8 C7 DOUB 15 M_TBN_00001 C8 H8 SING 16 M_TBN_00001 C7 C5 SING 17 M_TBN_00001 C7 H7 SING 18 M_TBN_00001 C5 C6 DOUB 19 M_TBN_00001 C5 C4 SING 20 M_TBN_00001 C6 N1 SING 21 M_TBN_00001 C6 N6 SING 22 M_TBN_00001 N1 C2 DOUB 23 M_TBN_00001 C2 N3 SING 24 M_TBN_00001 C2 H2 SING 25 M_TBN_00001 N3 C4 DOUB 26 M_TBN_00001 N6 HN61 SING 27 M_TBN_00001 N6 HN62 SING 28 M_TBN_00001 "C2'" "O2'" SING 29 M_TBN_00001 "C2'" "C3'" SING 30 M_TBN_00001 "C2'" "H2'" SING 31 M_TBN_00001 "O2'" H1 SING 32 M_TBN_00001 "C3'" "O3'" SING 33 M_TBN_00001 "C3'" "H3'" SING 34 M_TBN_00001 "O3'" H3 SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TBN_00001 SMILES 'c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O' M_TBN_00001 SMILES_CANONICAL 'c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O' M_TBN_00001 InChI ;InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 ; M_TBN_00001 InChIKey HDZZVAMISRMYHH-KCGFPETGSA-N # _pdbx_chem_comp_model_audit.model_id M_TBN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TBP_00001 # _pdbx_chem_comp_model.id M_TBP_00001 _pdbx_chem_comp_model.comp_id TBP # _pdbx_chem_comp_model_reference.model_id M_TBP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HEZNOQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TBP_00001 experiment_temperature 293.0 M_TBP_00001 publication_doi 10.1002/crat.200510678 M_TBP_00001 r_factor 4.64 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TBP_00001 O1 O 0 3.817 0.796 -1.794 1 M_TBP_00001 C1 C 0 3.921 1.247 -2.994 2 M_TBP_00001 C2 C 0 4.333 2.540 -3.319 3 M_TBP_00001 C3 C 0 4.518 3.033 -4.599 4 M_TBP_00001 C4 C 0 4.210 2.198 -5.657 5 M_TBP_00001 C5 C 0 3.789 0.937 -5.436 6 M_TBP_00001 C6 C 0 3.658 0.462 -4.149 7 M_TBP_00001 BR2 BR 0 4.737 3.719 -1.880 8 M_TBP_00001 BR4 BR 0 4.410 2.807 -7.453 9 M_TBP_00001 BR6 BR 0 3.080 -1.314 -3.874 10 M_TBP_00001 H1 H 0 4.037 1.484 -1.177 11 M_TBP_00001 H3 H 0 4.838 3.893 -4.742 12 M_TBP_00001 H5 H 0 3.587 0.383 -6.156 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TBP_00001 O1 C1 SING 1 M_TBP_00001 O1 H1 SING 2 M_TBP_00001 C1 C2 DOUB 3 M_TBP_00001 C1 C6 SING 4 M_TBP_00001 C2 C3 SING 5 M_TBP_00001 C2 BR2 SING 6 M_TBP_00001 C3 C4 DOUB 7 M_TBP_00001 C3 H3 SING 8 M_TBP_00001 C4 C5 SING 9 M_TBP_00001 C4 BR4 SING 10 M_TBP_00001 C5 C6 DOUB 11 M_TBP_00001 C5 H5 SING 12 M_TBP_00001 C6 BR6 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TBP_00001 SMILES 'c1c(cc(c(c1Br)O)Br)Br' M_TBP_00001 SMILES_CANONICAL 'c1c(cc(c(c1Br)O)Br)Br' M_TBP_00001 InChI 'InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H' M_TBP_00001 InChIKey BSWWXRFVMJHFBN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TBP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TBU_00001 # _pdbx_chem_comp_model.id M_TBU_00001 _pdbx_chem_comp_model.comp_id TBU # _pdbx_chem_comp_model_reference.model_id M_TBU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QORJEN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TBU_00001 experiment_temperature 173.0 M_TBU_00001 publication_doi 10.1021/om8008958 M_TBU_00001 r_factor 3.54 M_TBU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TBU_00001 O O 0 -0.068 10.750 14.203 1 M_TBU_00001 C C 0 -1.150 11.440 13.582 2 M_TBU_00001 C1 C 0 -0.617 12.253 12.405 3 M_TBU_00001 C2 C 0 -1.817 12.358 14.591 4 M_TBU_00001 C3 C 0 -2.129 10.375 13.114 5 M_TBU_00001 HO H 0 0.536 11.298 14.403 6 M_TBU_00001 H11 H 0 -0.174 11.654 11.768 7 M_TBU_00001 H12 H 0 -1.362 12.710 11.959 8 M_TBU_00001 H13 H 0 0.026 12.917 12.730 9 M_TBU_00001 H21 H 0 -2.193 11.823 15.322 10 M_TBU_00001 H22 H 0 -2.536 12.859 14.151 11 M_TBU_00001 H23 H 0 -1.155 12.985 14.950 12 M_TBU_00001 H31 H 0 -2.399 9.824 13.876 13 M_TBU_00001 H32 H 0 -2.918 10.805 12.724 14 M_TBU_00001 H33 H 0 -1.698 9.809 12.438 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TBU_00001 O C SING 1 M_TBU_00001 O HO SING 2 M_TBU_00001 C C1 SING 3 M_TBU_00001 C C2 SING 4 M_TBU_00001 C C3 SING 5 M_TBU_00001 C1 H11 SING 6 M_TBU_00001 C1 H12 SING 7 M_TBU_00001 C1 H13 SING 8 M_TBU_00001 C2 H21 SING 9 M_TBU_00001 C2 H22 SING 10 M_TBU_00001 C2 H23 SING 11 M_TBU_00001 C3 H31 SING 12 M_TBU_00001 C3 H32 SING 13 M_TBU_00001 C3 H33 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TBU_00001 SMILES 'CC(C)(C)O' M_TBU_00001 SMILES_CANONICAL 'CC(C)(C)O' M_TBU_00001 InChI 'InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3' M_TBU_00001 InChIKey DKGAVHZHDRPRBM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TBU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TC7_00001 # _pdbx_chem_comp_model.id M_TC7_00001 _pdbx_chem_comp_model.comp_id TC7 # _pdbx_chem_comp_model_reference.model_id M_TC7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QIXVUO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TC7_00001 experiment_temperature 295.0 M_TC7_00001 publication_doi 10.1039/b001412p M_TC7_00001 r_factor 4.14 M_TC7_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TC7_00001 C1 C 0 5.120 2.711 3.034 1 M_TC7_00001 C2 C 0 6.135 2.082 3.717 2 M_TC7_00001 C3 C 0 6.465 2.465 5.006 3 M_TC7_00001 C4 C 0 5.754 3.508 5.581 4 M_TC7_00001 C5 C 0 4.758 4.156 4.886 5 M_TC7_00001 C6 C 0 4.436 3.763 3.609 6 M_TC7_00001 CL1 CL 0 6.118 3.995 7.195 7 M_TC7_00001 CL3 CL 0 3.186 4.596 2.756 8 M_TC7_00001 O1 O 0 7.451 1.870 5.719 9 M_TC7_00001 CL5 CL 0 4.748 2.164 1.435 10 M_TC7_00001 H5 H 0 4.302 4.863 5.282 11 M_TC7_00001 H2 H 0 6.605 1.392 3.308 12 M_TC7_00001 H1 H 0 7.688 1.194 5.344 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TC7_00001 C4 C5 SING 1 M_TC7_00001 C4 C3 DOUB 2 M_TC7_00001 C4 CL1 SING 3 M_TC7_00001 C5 C6 DOUB 4 M_TC7_00001 C6 C1 SING 5 M_TC7_00001 C6 CL3 SING 6 M_TC7_00001 C1 C2 DOUB 7 M_TC7_00001 C1 CL5 SING 8 M_TC7_00001 C2 C3 SING 9 M_TC7_00001 C3 O1 SING 10 M_TC7_00001 C5 H5 SING 11 M_TC7_00001 C2 H2 SING 12 M_TC7_00001 O1 H1 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TC7_00001 SMILES 'c1c(c(cc(c1Cl)Cl)Cl)O' M_TC7_00001 SMILES_CANONICAL 'c1c(c(cc(c1Cl)Cl)Cl)O' M_TC7_00001 InChI 'InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H' M_TC7_00001 InChIKey LHJGJYXLEPZJPM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TC7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TCA_00001 # _pdbx_chem_comp_model.id M_TCA_00001 _pdbx_chem_comp_model.comp_id TCA # _pdbx_chem_comp_model_reference.model_id M_TCA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CINMAC07 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TCA_00001 experiment_temperature 100.0 M_TCA_00001 publication_doi 10.1107/S0108768109001566 M_TCA_00001 r_factor 1.4 M_TCA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TCA_00001 C1 C 0 0.232 0.670 5.510 1 M_TCA_00001 O O 0 -0.882 0.119 5.446 2 M_TCA_00001 OXT O 0 0.995 0.873 4.466 3 M_TCA_00001 C2 C 0 0.750 1.137 6.803 4 M_TCA_00001 C3 C 0 1.920 1.792 6.910 5 M_TCA_00001 C31 C 0 2.507 2.308 8.147 6 M_TCA_00001 C32 C 0 1.922 2.091 9.405 7 M_TCA_00001 C33 C 0 2.513 2.603 10.555 8 M_TCA_00001 C34 C 0 3.696 3.338 10.474 9 M_TCA_00001 C35 C 0 4.282 3.566 9.229 10 M_TCA_00001 C36 C 0 3.693 3.053 8.077 11 M_TCA_00001 HXT H 0 0.567 0.477 3.641 12 M_TCA_00001 H2 H 0 0.151 0.949 7.681 13 M_TCA_00001 H3 H 0 2.504 1.993 6.025 14 M_TCA_00001 H32 H 0 1.026 1.492 9.477 15 M_TCA_00001 H33 H 0 2.050 2.423 11.514 16 M_TCA_00001 H34 H 0 4.158 3.734 11.366 17 M_TCA_00001 H35 H 0 5.196 4.135 9.144 18 M_TCA_00001 H36 H 0 4.179 3.231 7.129 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TCA_00001 C1 O DOUB 1 M_TCA_00001 C1 OXT SING 2 M_TCA_00001 C1 C2 SING 3 M_TCA_00001 OXT HXT SING 4 M_TCA_00001 C2 C3 DOUB 5 M_TCA_00001 C2 H2 SING 6 M_TCA_00001 C3 C31 SING 7 M_TCA_00001 C3 H3 SING 8 M_TCA_00001 C31 C32 DOUB 9 M_TCA_00001 C31 C36 SING 10 M_TCA_00001 C32 C33 SING 11 M_TCA_00001 C32 H32 SING 12 M_TCA_00001 C33 C34 DOUB 13 M_TCA_00001 C33 H33 SING 14 M_TCA_00001 C34 C35 SING 15 M_TCA_00001 C34 H34 SING 16 M_TCA_00001 C35 C36 DOUB 17 M_TCA_00001 C35 H35 SING 18 M_TCA_00001 C36 H36 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TCA_00001 SMILES 'c1ccc(cc1)C=CC(=O)O' M_TCA_00001 SMILES_CANONICAL 'c1ccc(cc1)/C=C/C(=O)O' M_TCA_00001 InChI 'InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+' M_TCA_00001 InChIKey WBYWAXJHAXSJNI-VOTSOKGWSA-N # _pdbx_chem_comp_model_audit.model_id M_TCA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TCD_00001 # _pdbx_chem_comp_model.id M_TCD_00001 _pdbx_chem_comp_model.comp_id TCD # _pdbx_chem_comp_model_reference.model_id M_TCD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DADDUH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TCD_00001 experiment_temperature 295.0 M_TCD_00001 publication_doi 10.1107/S010827018500614X M_TCD_00001 r_factor 11.6 M_TCD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TCD_00001 C1 C 0 4.032 -1.005 -0.913 1 M_TCD_00001 O21 O 0 4.131 -2.113 -1.767 2 M_TCD_00001 C2 C 0 4.633 0.198 -1.210 3 M_TCD_00001 C3 C 0 4.558 1.228 -0.269 4 M_TCD_00001 C4 C 0 3.896 1.005 0.913 5 M_TCD_00001 O31 O 0 3.797 2.113 1.767 6 M_TCD_00001 C5 C 0 3.295 -0.198 1.210 7 M_TCD_00001 C6 C 0 3.370 -1.228 0.269 8 M_TCD_00001 C22 C 0 3.765 -2.011 -3.067 9 M_TCD_00001 N23 N 0 3.130 -0.950 -3.503 10 M_TCD_00001 C24 C 0 2.768 -0.890 -4.776 11 M_TCD_00001 C25 C 0 3.035 -1.908 -5.658 12 M_TCD_00001 CL25 CL 0 2.539 -1.789 -7.311 13 M_TCD_00001 C26 C 0 3.679 -3.045 -5.203 14 M_TCD_00001 C27 C 0 4.042 -3.102 -3.884 15 M_TCD_00001 CL27 CL 0 4.800 -4.513 -3.249 16 M_TCD_00001 C32 C 0 4.163 2.011 3.067 17 M_TCD_00001 N33 N 0 4.798 0.950 3.503 18 M_TCD_00001 C34 C 0 5.160 0.890 4.776 19 M_TCD_00001 C35 C 0 4.893 1.908 5.658 20 M_TCD_00001 CL35 CL 0 5.389 1.789 7.311 21 M_TCD_00001 C36 C 0 4.249 3.045 5.203 22 M_TCD_00001 C37 C 0 3.886 3.102 3.884 23 M_TCD_00001 CL37 CL 0 3.128 4.513 3.249 24 M_TCD_00001 H2 H 0 5.166 0.241 -2.057 25 M_TCD_00001 H3 H 0 4.858 2.070 -0.493 26 M_TCD_00001 H5 H 0 2.762 -0.241 2.057 27 M_TCD_00001 H6 H 0 3.070 -2.070 0.493 28 M_TCD_00001 H24 H 0 2.425 -0.069 -5.085 29 M_TCD_00001 H26 H 0 3.811 -3.805 -5.809 30 M_TCD_00001 H34 H 0 5.503 0.069 5.085 31 M_TCD_00001 H36 H 0 4.117 3.805 5.809 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TCD_00001 C1 O21 SING 1 M_TCD_00001 C1 C2 SING 2 M_TCD_00001 C1 C6 DOUB 3 M_TCD_00001 O21 C22 SING 4 M_TCD_00001 C2 C3 DOUB 5 M_TCD_00001 C2 H2 SING 6 M_TCD_00001 C3 C4 SING 7 M_TCD_00001 C3 H3 SING 8 M_TCD_00001 C4 O31 SING 9 M_TCD_00001 C4 C5 DOUB 10 M_TCD_00001 O31 C32 SING 11 M_TCD_00001 C5 C6 SING 12 M_TCD_00001 C5 H5 SING 13 M_TCD_00001 C6 H6 SING 14 M_TCD_00001 C22 N23 SING 15 M_TCD_00001 C22 C27 DOUB 16 M_TCD_00001 N23 C24 DOUB 17 M_TCD_00001 C24 C25 SING 18 M_TCD_00001 C24 H24 SING 19 M_TCD_00001 C25 CL25 SING 20 M_TCD_00001 C25 C26 DOUB 21 M_TCD_00001 C26 C27 SING 22 M_TCD_00001 C26 H26 SING 23 M_TCD_00001 C27 CL27 SING 24 M_TCD_00001 C32 N33 SING 25 M_TCD_00001 C32 C37 DOUB 26 M_TCD_00001 N33 C34 DOUB 27 M_TCD_00001 C34 C35 SING 28 M_TCD_00001 C34 H34 SING 29 M_TCD_00001 C35 CL35 SING 30 M_TCD_00001 C35 C36 DOUB 31 M_TCD_00001 C36 C37 SING 32 M_TCD_00001 C36 H36 SING 33 M_TCD_00001 C37 CL37 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TCD_00001 SMILES 'c1cc(ccc1Oc2c(cc(cn2)Cl)Cl)Oc3c(cc(cn3)Cl)Cl' M_TCD_00001 SMILES_CANONICAL 'c1cc(ccc1Oc2c(cc(cn2)Cl)Cl)Oc3c(cc(cn3)Cl)Cl' M_TCD_00001 InChI ;InChI=1S/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H ; M_TCD_00001 InChIKey BAFKRPOFIYPKBQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TCD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TCL_00001 # _pdbx_chem_comp_model.id M_TCL_00001 _pdbx_chem_comp_model.comp_id TCL # _pdbx_chem_comp_model_reference.model_id M_TCL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QUBQIO01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TCL_00001 experiment_temperature 293.0 M_TCL_00001 publication_doi 10.1002/mrc.2799 M_TCL_00001 r_factor 2.81 M_TCL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TCL_00001 C1 C 0 2.664 8.711 -3.542 1 M_TCL_00001 C2 C 0 3.848 9.424 -3.478 2 M_TCL_00001 C6 C 0 1.752 8.827 -2.499 3 M_TCL_00001 C5 C 0 2.030 9.678 -1.452 4 M_TCL_00001 C4 C 0 3.227 10.362 -1.390 5 M_TCL_00001 C3 C 0 4.142 10.240 -2.416 6 M_TCL_00001 C11 C 0 -1.813 12.679 -0.383 7 M_TCL_00001 C10 C 0 -1.672 11.837 0.692 8 M_TCL_00001 C9 C 0 -0.663 10.886 0.656 9 M_TCL_00001 C8 C 0 0.177 10.770 -0.443 10 M_TCL_00001 C12 C 0 -0.987 12.603 -1.485 11 M_TCL_00001 C13 C 0 0.014 11.638 -1.500 12 M_TCL_00001 O7 O 0 1.126 9.770 -0.386 13 M_TCL_00001 CL14 CL 0 4.968 9.285 -4.803 14 M_TCL_00001 CL15 CL 0 -3.102 13.861 -0.344 15 M_TCL_00001 CL16 CL 0 -0.466 9.845 2.016 16 M_TCL_00001 O17 O 0 0.573 8.132 -2.471 17 M_TCL_00001 H11 H 0 2.481 8.163 -4.271 18 M_TCL_00001 H41 H 0 3.416 10.904 -0.658 19 M_TCL_00001 H31 H 0 4.948 10.704 -2.387 20 M_TCL_00001 H101 H 0 -2.238 11.903 1.426 21 M_TCL_00001 H121 H 0 -1.098 13.184 -2.202 22 M_TCL_00001 H131 H 0 0.582 11.577 -2.234 23 M_TCL_00001 H171 H 0 0.517 7.661 -3.141 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TCL_00001 C1 C2 DOUB 1 M_TCL_00001 C1 C6 SING 2 M_TCL_00001 C1 H11 SING 3 M_TCL_00001 C2 C3 SING 4 M_TCL_00001 C2 CL14 SING 5 M_TCL_00001 C6 C5 DOUB 6 M_TCL_00001 C6 O17 SING 7 M_TCL_00001 C5 C4 SING 8 M_TCL_00001 C5 O7 SING 9 M_TCL_00001 C4 C3 DOUB 10 M_TCL_00001 C4 H41 SING 11 M_TCL_00001 C3 H31 SING 12 M_TCL_00001 C11 C10 DOUB 13 M_TCL_00001 C11 C12 SING 14 M_TCL_00001 C11 CL15 SING 15 M_TCL_00001 C10 C9 SING 16 M_TCL_00001 C10 H101 SING 17 M_TCL_00001 C9 C8 DOUB 18 M_TCL_00001 C9 CL16 SING 19 M_TCL_00001 C8 C13 SING 20 M_TCL_00001 C8 O7 SING 21 M_TCL_00001 C12 C13 DOUB 22 M_TCL_00001 C12 H121 SING 23 M_TCL_00001 C13 H131 SING 24 M_TCL_00001 O17 H171 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TCL_00001 SMILES 'c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl' M_TCL_00001 SMILES_CANONICAL 'c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl' M_TCL_00001 InChI 'InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H' M_TCL_00001 InChIKey XEFQLINVKFYRCS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TCL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TCV_00001 # _pdbx_chem_comp_model.id M_TCV_00001 _pdbx_chem_comp_model.comp_id TCV # _pdbx_chem_comp_model_reference.model_id M_TCV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAWRES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TCV_00001 experiment_temperature 153.0 M_TCV_00001 publication_doi None M_TCV_00001 r_factor 6.4 M_TCV_00001 all_atoms_have_sites Y M_TCV_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TCV_00001 CL1 CL 0 4.661 1.276 1.526 1 M_TCV_00001 C2 C 0 4.661 -0.057 2.594 2 M_TCV_00001 C3 C 0 4.661 -1.291 2.191 3 M_TCV_00001 CL4 CL 0 4.661 -1.780 0.530 4 M_TCV_00001 CL5 CL 0 4.661 -2.602 3.314 5 M_TCV_00001 H2 H 0 4.661 0.112 3.529 6 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TCV_00001 CL1 C2 SING 1 M_TCV_00001 C2 C3 DOUB 2 M_TCV_00001 C3 CL4 SING 3 M_TCV_00001 C3 CL5 SING 4 M_TCV_00001 C2 H2 SING 5 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TCV_00001 SMILES 'C(=C(Cl)Cl)Cl' M_TCV_00001 SMILES_CANONICAL 'C(=C(Cl)Cl)Cl' M_TCV_00001 InChI 'InChI=1S/C2HCl3/c3-1-2(4)5/h1H' M_TCV_00001 InChIKey XSTXAVWGXDQKEL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TCV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TCZ_00001 # _pdbx_chem_comp_model.id M_TCZ_00001 _pdbx_chem_comp_model.comp_id TCZ # _pdbx_chem_comp_model_reference.model_id M_TCZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TCHLBZ03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TCZ_00001 experiment_temperature 120.0 M_TCZ_00001 publication_doi None M_TCZ_00001 r_factor 3.01 M_TCZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TCZ_00001 C1 C 0 0.737 -3.625 4.631 1 M_TCZ_00001 C2 C 0 0.517 -2.439 5.328 2 M_TCZ_00001 C3 C 0 0.898 -1.256 4.720 3 M_TCZ_00001 C4 C 0 1.491 -1.222 3.470 4 M_TCZ_00001 C5 C 0 1.693 -2.430 2.823 5 M_TCZ_00001 C6 C 0 1.319 -3.638 3.379 6 M_TCZ_00001 CL1 CL 0 0.249 -5.124 5.370 7 M_TCZ_00001 CL3 CL 0 0.609 0.242 5.560 8 M_TCZ_00001 CL5 CL 0 2.428 -2.433 1.250 9 M_TCZ_00001 H2 H 0 0.118 -2.441 6.190 10 M_TCZ_00001 H4 H 0 1.749 -0.401 3.070 11 M_TCZ_00001 H6 H 0 1.458 -4.456 2.914 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TCZ_00001 C1 C2 DOUB 1 M_TCZ_00001 C1 C6 SING 2 M_TCZ_00001 C1 CL1 SING 3 M_TCZ_00001 C2 C3 SING 4 M_TCZ_00001 C2 H2 SING 5 M_TCZ_00001 C3 C4 DOUB 6 M_TCZ_00001 C3 CL3 SING 7 M_TCZ_00001 C4 C5 SING 8 M_TCZ_00001 C4 H4 SING 9 M_TCZ_00001 C5 C6 DOUB 10 M_TCZ_00001 C5 CL5 SING 11 M_TCZ_00001 C6 H6 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TCZ_00001 SMILES 'c1c(cc(cc1Cl)Cl)Cl' M_TCZ_00001 SMILES_CANONICAL 'c1c(cc(cc1Cl)Cl)Cl' M_TCZ_00001 InChI 'InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H' M_TCZ_00001 InChIKey XKEFYDZQGKAQCN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TCZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TDA_00001 # _pdbx_chem_comp_model.id M_TDA_00001 _pdbx_chem_comp_model.comp_id TDA # _pdbx_chem_comp_model_reference.model_id M_TDA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TRDECA02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TDA_00001 experiment_temperature 313.0 M_TDA_00001 publication_doi 10.1002/chem.200600955 M_TDA_00001 r_factor 4.11 M_TDA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TDA_00001 O21 O 0 -5.002 3.018 13.366 1 M_TDA_00001 O22 O 0 -4.876 4.780 14.803 2 M_TDA_00001 C21 C 0 -4.488 4.189 13.818 3 M_TDA_00001 C22 C 0 -3.426 4.609 12.903 4 M_TDA_00001 C23 C 0 -3.090 3.658 11.749 5 M_TDA_00001 C24 C 0 -1.985 4.259 10.883 6 M_TDA_00001 C25 C 0 -1.593 3.412 9.672 7 M_TDA_00001 C26 C 0 -0.482 4.079 8.858 8 M_TDA_00001 C27 C 0 -0.089 3.319 7.592 9 M_TDA_00001 C28 C 0 1.029 4.028 6.826 10 M_TDA_00001 C29 C 0 1.416 3.323 5.525 11 M_TDA_00001 C30 C 0 2.535 4.050 4.777 12 M_TDA_00001 C31 C 0 2.914 3.372 3.459 13 M_TDA_00001 C32 C 0 4.033 4.103 2.710 14 M_TDA_00001 C33 C 0 4.400 3.417 1.397 15 M_TDA_00001 H21 H 0 -5.720 2.715 13.950 16 M_TDA_00001 H222 H 0 -2.527 4.779 13.515 17 M_TDA_00001 H221 H 0 -3.726 5.590 12.503 18 M_TDA_00001 H232 H 0 -3.983 3.473 11.127 19 M_TDA_00001 H231 H 0 -2.758 2.683 12.143 20 M_TDA_00001 H242 H 0 -1.089 4.424 11.508 21 M_TDA_00001 H241 H 0 -2.309 5.254 10.530 22 M_TDA_00001 H252 H 0 -1.258 2.414 10.005 23 M_TDA_00001 H251 H 0 -2.478 3.253 9.029 24 M_TDA_00001 H262 H 0 0.409 4.199 9.501 25 M_TDA_00001 H261 H 0 -0.806 5.097 8.577 26 M_TDA_00001 H272 H 0 0.236 2.297 7.857 27 M_TDA_00001 H271 H 0 -0.973 3.212 6.938 28 M_TDA_00001 H282 H 0 1.919 4.109 7.476 29 M_TDA_00001 H281 H 0 0.712 5.059 6.596 30 M_TDA_00001 H292 H 0 1.734 2.289 5.747 31 M_TDA_00001 H291 H 0 0.528 3.248 4.873 32 M_TDA_00001 H302 H 0 3.427 4.112 5.426 33 M_TDA_00001 H301 H 0 2.221 5.089 4.573 34 M_TDA_00001 H312 H 0 3.229 2.333 3.662 35 M_TDA_00001 H311 H 0 2.022 3.310 2.812 36 M_TDA_00001 H322 H 0 4.926 4.164 3.357 37 M_TDA_00001 H321 H 0 3.717 5.141 2.507 38 M_TDA_00001 H333 H 0 5.208 3.953 0.874 39 M_TDA_00001 H332 H 0 3.531 3.375 0.720 40 M_TDA_00001 H331 H 0 4.741 2.385 1.576 41 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TDA_00001 O21 C21 SING 1 M_TDA_00001 O21 H21 SING 2 M_TDA_00001 O22 C21 DOUB 3 M_TDA_00001 C21 C22 SING 4 M_TDA_00001 C22 C23 SING 5 M_TDA_00001 C22 H222 SING 6 M_TDA_00001 C22 H221 SING 7 M_TDA_00001 C23 C24 SING 8 M_TDA_00001 C23 H232 SING 9 M_TDA_00001 C23 H231 SING 10 M_TDA_00001 C24 C25 SING 11 M_TDA_00001 C24 H242 SING 12 M_TDA_00001 C24 H241 SING 13 M_TDA_00001 C25 C26 SING 14 M_TDA_00001 C25 H252 SING 15 M_TDA_00001 C25 H251 SING 16 M_TDA_00001 C26 C27 SING 17 M_TDA_00001 C26 H262 SING 18 M_TDA_00001 C26 H261 SING 19 M_TDA_00001 C27 C28 SING 20 M_TDA_00001 C27 H272 SING 21 M_TDA_00001 C27 H271 SING 22 M_TDA_00001 C28 C29 SING 23 M_TDA_00001 C28 H282 SING 24 M_TDA_00001 C28 H281 SING 25 M_TDA_00001 C29 C30 SING 26 M_TDA_00001 C29 H292 SING 27 M_TDA_00001 C29 H291 SING 28 M_TDA_00001 C30 C31 SING 29 M_TDA_00001 C30 H302 SING 30 M_TDA_00001 C30 H301 SING 31 M_TDA_00001 C31 C32 SING 32 M_TDA_00001 C31 H312 SING 33 M_TDA_00001 C31 H311 SING 34 M_TDA_00001 C32 C33 SING 35 M_TDA_00001 C32 H322 SING 36 M_TDA_00001 C32 H321 SING 37 M_TDA_00001 C33 H333 SING 38 M_TDA_00001 C33 H332 SING 39 M_TDA_00001 C33 H331 SING 40 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TDA_00001 SMILES 'CCCCCCCCCCCCC(=O)O' M_TDA_00001 SMILES_CANONICAL 'CCCCCCCCCCCCC(=O)O' M_TDA_00001 InChI 'InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)' M_TDA_00001 InChIKey SZHOJFHSIKHZHA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TDA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TDH_00001 # _pdbx_chem_comp_model.id M_TDH_00001 _pdbx_chem_comp_model.comp_id TDH # _pdbx_chem_comp_model_reference.model_id M_TDH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HEFDAZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TDH_00001 experiment_temperature 180.0 M_TDH_00001 publication_doi 10.1002/anie.201202544 M_TDH_00001 r_factor 3.34 M_TDH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TDH_00001 CAC C 0 16.180 -1.289 1.118 1 M_TDH_00001 CAD C 0 17.327 -0.021 -0.572 2 M_TDH_00001 CAE C 0 11.782 -3.382 -0.973 3 M_TDH_00001 CAF C 0 12.393 -5.630 -0.381 4 M_TDH_00001 CAG C 0 15.958 -2.297 0.193 5 M_TDH_00001 CAH C 0 17.106 -1.028 -1.487 6 M_TDH_00001 CAI C 0 13.029 -3.184 -1.531 7 M_TDH_00001 CAJ C 0 13.642 -5.436 -0.951 8 M_TDH_00001 CAK C 0 17.038 -3.560 -3.207 9 M_TDH_00001 CAN C 0 16.856 -0.132 0.732 10 M_TDH_00001 CAO C 0 11.451 -4.610 -0.414 11 M_TDH_00001 CAP C 0 16.402 -2.183 -1.124 12 M_TDH_00001 CAQ C 0 13.942 -4.220 -1.533 13 M_TDH_00001 CAR C 0 16.223 -3.223 -2.147 14 M_TDH_00001 NAL N 0 16.481 -4.575 -3.901 15 M_TDH_00001 NAM N 0 15.343 -4.895 -3.330 16 M_TDH_00001 NAS N 0 15.180 -4.084 -2.261 17 M_TDH_00001 OAA O 0 17.096 0.925 1.547 18 M_TDH_00001 OAB O 0 10.205 -4.733 0.112 19 M_TDH_00001 H1 H 0 15.873 -1.387 2.011 20 M_TDH_00001 H2 H 0 17.805 0.757 -0.834 21 M_TDH_00001 H3 H 0 11.148 -2.675 -0.972 22 M_TDH_00001 H4 H 0 12.181 -6.460 0.031 23 M_TDH_00001 H5 H 0 15.493 -3.081 0.462 24 M_TDH_00001 H6 H 0 17.433 -0.937 -2.374 25 M_TDH_00001 H7 H 0 13.258 -2.343 -1.910 26 M_TDH_00001 H8 H 0 14.286 -6.134 -0.941 27 M_TDH_00001 H9 H 0 17.865 -3.141 -3.417 28 M_TDH_00001 H10 H 0 16.709 0.826 2.377 29 M_TDH_00001 H11 H 0 10.019 -5.635 0.292 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TDH_00001 CAC CAG DOUB 1 M_TDH_00001 CAC CAN SING 2 M_TDH_00001 OAA CAN SING 3 M_TDH_00001 CAG CAP SING 4 M_TDH_00001 CAN CAD DOUB 5 M_TDH_00001 CAP CAR SING 6 M_TDH_00001 CAP CAH DOUB 7 M_TDH_00001 CAD CAH SING 8 M_TDH_00001 CAR CAK DOUB 9 M_TDH_00001 CAR NAS SING 10 M_TDH_00001 CAK NAL SING 11 M_TDH_00001 NAS CAQ SING 12 M_TDH_00001 NAS NAM SING 13 M_TDH_00001 NAL NAM DOUB 14 M_TDH_00001 CAJ CAQ DOUB 15 M_TDH_00001 CAJ CAF SING 16 M_TDH_00001 CAQ CAI SING 17 M_TDH_00001 CAF CAO DOUB 18 M_TDH_00001 CAI CAE DOUB 19 M_TDH_00001 CAO CAE SING 20 M_TDH_00001 CAO OAB SING 21 M_TDH_00001 CAC H1 SING 22 M_TDH_00001 CAD H2 SING 23 M_TDH_00001 CAE H3 SING 24 M_TDH_00001 CAF H4 SING 25 M_TDH_00001 CAG H5 SING 26 M_TDH_00001 CAH H6 SING 27 M_TDH_00001 CAI H7 SING 28 M_TDH_00001 CAJ H8 SING 29 M_TDH_00001 CAK H9 SING 30 M_TDH_00001 OAA H10 SING 31 M_TDH_00001 OAB H11 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TDH_00001 SMILES 'c1cc(ccc1c2cnnn2c3ccc(cc3)O)O' M_TDH_00001 SMILES_CANONICAL 'c1cc(ccc1c2cnnn2c3ccc(cc3)O)O' M_TDH_00001 InChI ;InChI=1S/C14H11N3O2/c18-12-5-1-10(2-6-12)14-9-15-16-17(14)11-3-7-13(19)8-4-11/h1-9,18-19H ; M_TDH_00001 InChIKey VJAKQEJLSICLIC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TDH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TDR_00001 # _pdbx_chem_comp_model.id M_TDR_00001 _pdbx_chem_comp_model.comp_id TDR # _pdbx_chem_comp_model_reference.model_id M_TDR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code THYMIN01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TDR_00001 experiment_temperature 295.0 M_TDR_00001 publication_doi None M_TDR_00001 r_factor 4.58 M_TDR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TDR_00001 N1 N 0 7.527 1.098 2.646 1 M_TDR_00001 C2 C 0 6.898 -0.049 2.282 2 M_TDR_00001 O2 O 0 5.863 -0.052 1.593 3 M_TDR_00001 N3 N 0 7.471 -1.199 2.731 4 M_TDR_00001 C4 C 0 8.636 -1.298 3.502 5 M_TDR_00001 O4 O 0 9.049 -2.406 3.824 6 M_TDR_00001 C5 C 0 9.244 -0.029 3.864 7 M_TDR_00001 CM5 C 0 10.489 -0.050 4.706 8 M_TDR_00001 C6 C 0 8.672 1.103 3.425 9 M_TDR_00001 HN1 H 0 7.120 1.757 2.368 10 M_TDR_00001 HN3 H 0 7.038 -1.914 2.456 11 M_TDR_00001 H5M1 H 0 11.271 -0.470 4.181 12 M_TDR_00001 H5M2 H 0 10.403 -0.630 5.531 13 M_TDR_00001 H5M3 H 0 10.746 0.802 4.951 14 M_TDR_00001 H6 H 0 9.037 1.986 3.620 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TDR_00001 N1 C2 SING 1 M_TDR_00001 N1 C6 SING 2 M_TDR_00001 N1 HN1 SING 3 M_TDR_00001 C2 O2 DOUB 4 M_TDR_00001 C2 N3 SING 5 M_TDR_00001 N3 C4 SING 6 M_TDR_00001 N3 HN3 SING 7 M_TDR_00001 C4 O4 DOUB 8 M_TDR_00001 C4 C5 SING 9 M_TDR_00001 C5 CM5 SING 10 M_TDR_00001 C5 C6 DOUB 11 M_TDR_00001 CM5 H5M1 SING 12 M_TDR_00001 CM5 H5M2 SING 13 M_TDR_00001 CM5 H5M3 SING 14 M_TDR_00001 C6 H6 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TDR_00001 SMILES 'Cc1c[nH]c(=O)[nH]c1=O' M_TDR_00001 SMILES_CANONICAL 'Cc1c[nH]c(=O)[nH]c1=O' M_TDR_00001 InChI 'InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)' M_TDR_00001 InChIKey RWQNBRDOKXIBIV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TDR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TDZ_00001 # _pdbx_chem_comp_model.id M_TDZ_00001 _pdbx_chem_comp_model.comp_id TDZ # _pdbx_chem_comp_model_reference.model_id M_TDZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QOTTEY01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TDZ_00001 experiment_temperature 173.0 M_TDZ_00001 publication_doi 10.1248/cpb.51.807 M_TDZ_00001 r_factor 4.3 M_TDZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TDZ_00001 CAM C 0 3.980 9.991 6.188 1 M_TDZ_00001 CAL C 0 4.335 10.322 4.740 2 M_TDZ_00001 CBB C 0 5.823 10.441 4.533 3 M_TDZ_00001 CAZ C 0 6.363 10.990 3.354 4 M_TDZ_00001 CAC C 0 5.469 11.512 2.252 5 M_TDZ_00001 CBA C 0 7.735 11.080 3.217 6 M_TDZ_00001 OAG O 0 8.186 11.642 2.036 7 M_TDZ_00001 CAX C 0 8.622 10.653 4.207 8 M_TDZ_00001 CAA C 0 10.096 10.814 4.019 9 M_TDZ_00001 CAY C 0 8.089 10.078 5.368 10 M_TDZ_00001 CAB C 0 8.986 9.569 6.481 11 M_TDZ_00001 CBC C 0 6.710 9.982 5.507 12 M_TDZ_00001 OAR O 0 6.261 9.437 6.702 13 M_TDZ_00001 CBE C 0 4.918 8.924 6.738 14 M_TDZ_00001 CAD C 0 4.867 7.623 5.970 15 M_TDZ_00001 CAN C 0 4.708 8.699 8.225 16 M_TDZ_00001 OAQ O 0 3.449 8.039 8.382 17 M_TDZ_00001 CAW C 0 3.127 7.573 9.638 18 M_TDZ_00001 CAK C 0 2.030 6.723 9.706 19 M_TDZ_00001 CAI C 0 1.614 6.241 10.931 20 M_TDZ_00001 CAJ C 0 3.805 7.911 10.796 21 M_TDZ_00001 CAH C 0 3.378 7.412 12.010 22 M_TDZ_00001 CAV C 0 2.277 6.571 12.111 23 M_TDZ_00001 CAO C 0 1.810 6.011 13.437 24 M_TDZ_00001 CBD C 0 2.495 4.668 13.752 25 M_TDZ_00001 SAS S 0 4.225 4.827 14.236 26 M_TDZ_00001 CAT C 0 4.004 3.829 15.666 27 M_TDZ_00001 OAE O 0 4.892 3.533 16.433 28 M_TDZ_00001 NAP N 0 2.690 3.455 15.794 29 M_TDZ_00001 CAU C 0 1.791 3.921 14.883 30 M_TDZ_00001 OAF O 0 0.604 3.758 14.946 31 M_TDZ_00001 HAM1 H 0 3.064 9.691 6.281 32 M_TDZ_00001 HAM2 H 0 3.992 10.795 6.753 33 M_TDZ_00001 HAL1 H 0 4.027 9.639 4.084 34 M_TDZ_00001 HAL2 H 0 3.858 11.206 4.507 35 M_TDZ_00001 HAC1 H 0 5.347 12.386 2.229 36 M_TDZ_00001 HAC2 H 0 5.742 11.152 1.350 37 M_TDZ_00001 HAC3 H 0 4.607 11.157 2.392 38 M_TDZ_00001 HOAG H 0 8.987 11.664 1.953 39 M_TDZ_00001 HAA1 H 0 10.411 10.281 3.433 40 M_TDZ_00001 HAA2 H 0 10.597 10.846 4.849 41 M_TDZ_00001 HAA3 H 0 10.373 11.684 3.580 42 M_TDZ_00001 HAB1 H 0 9.773 9.130 6.102 43 M_TDZ_00001 HAB2 H 0 9.320 10.254 7.029 44 M_TDZ_00001 HAB3 H 0 8.544 8.824 6.964 45 M_TDZ_00001 HAD1 H 0 5.096 7.744 4.963 46 M_TDZ_00001 HAD2 H 0 5.447 6.992 6.444 47 M_TDZ_00001 HAD3 H 0 4.040 7.281 5.988 48 M_TDZ_00001 HAN1 H 0 5.413 8.109 8.591 49 M_TDZ_00001 HAN2 H 0 4.739 9.573 8.721 50 M_TDZ_00001 HAK H 0 1.544 6.522 8.884 51 M_TDZ_00001 HAI H 0 0.878 5.690 10.902 52 M_TDZ_00001 HAJ H 0 4.518 8.447 10.739 53 M_TDZ_00001 HAH H 0 3.829 7.676 12.741 54 M_TDZ_00001 HAO1 H 0 0.882 5.812 13.408 55 M_TDZ_00001 HAO2 H 0 1.943 6.677 14.205 56 M_TDZ_00001 HBD H 0 2.502 4.113 12.984 57 M_TDZ_00001 HNAP H 0 2.489 2.894 16.402 58 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TDZ_00001 CAM CAL SING 1 M_TDZ_00001 CAM CBE SING 2 M_TDZ_00001 CAM HAM1 SING 3 M_TDZ_00001 CAM HAM2 SING 4 M_TDZ_00001 CAL CBB SING 5 M_TDZ_00001 CAL HAL1 SING 6 M_TDZ_00001 CAL HAL2 SING 7 M_TDZ_00001 CBB CAZ DOUB 8 M_TDZ_00001 CBB CBC SING 9 M_TDZ_00001 CAZ CAC SING 10 M_TDZ_00001 CAZ CBA SING 11 M_TDZ_00001 CAC HAC1 SING 12 M_TDZ_00001 CAC HAC2 SING 13 M_TDZ_00001 CAC HAC3 SING 14 M_TDZ_00001 CBA OAG SING 15 M_TDZ_00001 CBA CAX DOUB 16 M_TDZ_00001 OAG HOAG SING 17 M_TDZ_00001 CAX CAY SING 18 M_TDZ_00001 CAX CAA SING 19 M_TDZ_00001 CAA HAA1 SING 20 M_TDZ_00001 CAA HAA2 SING 21 M_TDZ_00001 CAA HAA3 SING 22 M_TDZ_00001 CAY CBC DOUB 23 M_TDZ_00001 CAY CAB SING 24 M_TDZ_00001 CAB HAB1 SING 25 M_TDZ_00001 CAB HAB2 SING 26 M_TDZ_00001 CAB HAB3 SING 27 M_TDZ_00001 CBC OAR SING 28 M_TDZ_00001 OAR CBE SING 29 M_TDZ_00001 CBE CAN SING 30 M_TDZ_00001 CBE CAD SING 31 M_TDZ_00001 CAD HAD1 SING 32 M_TDZ_00001 CAD HAD2 SING 33 M_TDZ_00001 CAD HAD3 SING 34 M_TDZ_00001 CAN OAQ SING 35 M_TDZ_00001 CAN HAN1 SING 36 M_TDZ_00001 CAN HAN2 SING 37 M_TDZ_00001 OAQ CAW SING 38 M_TDZ_00001 CAW CAK DOUB 39 M_TDZ_00001 CAW CAJ SING 40 M_TDZ_00001 CAK CAI SING 41 M_TDZ_00001 CAK HAK SING 42 M_TDZ_00001 CAI CAV DOUB 43 M_TDZ_00001 CAI HAI SING 44 M_TDZ_00001 CAJ CAH DOUB 45 M_TDZ_00001 CAJ HAJ SING 46 M_TDZ_00001 CAH CAV SING 47 M_TDZ_00001 CAH HAH SING 48 M_TDZ_00001 CAV CAO SING 49 M_TDZ_00001 CAO CBD SING 50 M_TDZ_00001 CAO HAO1 SING 51 M_TDZ_00001 CAO HAO2 SING 52 M_TDZ_00001 CBD SAS SING 53 M_TDZ_00001 CBD CAU SING 54 M_TDZ_00001 CBD HBD SING 55 M_TDZ_00001 SAS CAT SING 56 M_TDZ_00001 CAT OAE DOUB 57 M_TDZ_00001 CAT NAP SING 58 M_TDZ_00001 NAP CAU SING 59 M_TDZ_00001 NAP HNAP SING 60 M_TDZ_00001 CAU OAF DOUB 61 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TDZ_00001 SMILES 'Cc1c(c2c(c(c1O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)NC(=O)S4)C' M_TDZ_00001 SMILES_CANONICAL 'Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)COc3ccc(cc3)C[C@@H]4C(=O)NC(=O)S4)C' M_TDZ_00001 InChI ;InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1 ; M_TDZ_00001 InChIKey GXPHKUHSUJUWKP-NTKDMRAZSA-N # _pdbx_chem_comp_model_audit.model_id M_TDZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TE6_00001 # _pdbx_chem_comp_model.id M_TE6_00001 _pdbx_chem_comp_model.comp_id TE6 # _pdbx_chem_comp_model_reference.model_id M_TE6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZARGII # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TE6_00001 experiment_temperature 295.0 M_TE6_00001 publication_doi 10.1135/cccc19950820 M_TE6_00001 r_factor 1.5 M_TE6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TE6_00001 TE1 TE 0 -1.883 3.963 0.000 1 M_TE6_00001 O1 O 0 -2.319 5.564 0.925 2 M_TE6_00001 O2 O 0 -3.716 3.452 -0.104 3 M_TE6_00001 O3 O 0 -1.471 2.361 -0.945 4 M_TE6_00001 HO1 H 0 -3.005 5.757 0.973 5 M_TE6_00001 HO1A H 0 -4.025 3.409 0.629 6 M_TE6_00001 HO2 H 0 -0.677 2.111 -1.070 7 M_TE6_00001 O4 O 0 -0.029 4.454 0.121 8 M_TE6_00001 O5 O 0 -2.097 4.928 -1.639 9 M_TE6_00001 O6 O 0 -1.721 3.089 1.697 10 M_TE6_00001 HO3 H 0 0.228 4.534 -0.504 11 M_TE6_00001 HO3A H 0 -1.620 4.713 -2.171 12 M_TE6_00001 HO4 H 0 -1.028 2.817 1.697 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TE6_00001 TE1 O2 SING 1 M_TE6_00001 O1 HO1 SING 2 M_TE6_00001 O2 HO1A SING 3 M_TE6_00001 O3 TE1 SING 4 M_TE6_00001 O3 HO2 SING 5 M_TE6_00001 TE1 O1 SING 6 M_TE6_00001 TE1 O4 SING 7 M_TE6_00001 TE1 O5 SING 8 M_TE6_00001 TE1 O6 SING 9 M_TE6_00001 O4 HO3 SING 10 M_TE6_00001 O5 HO3A SING 11 M_TE6_00001 O6 HO4 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TE6_00001 SMILES 'O[Te](O)(O)(O)(O)O' M_TE6_00001 SMILES_CANONICAL 'O[Te](O)(O)(O)(O)O' M_TE6_00001 InChI 'InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H' M_TE6_00001 InChIKey FXADMRZICBQPQY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TE6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TEA_00001 # _pdbx_chem_comp_model.id M_TEA_00001 _pdbx_chem_comp_model.comp_id TEA # _pdbx_chem_comp_model_reference.model_id M_TEA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NAKNIX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TEA_00001 experiment_temperature 100.0 M_TEA_00001 publication_doi 10.1016/j.poly.2004.11.002 M_TEA_00001 r_factor 1.88 M_TEA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TEA_00001 N N 1 0.251 3.970 12.831 1 M_TEA_00001 C11 C 0 1.044 4.236 11.586 2 M_TEA_00001 C12 C 0 2.177 5.219 11.775 3 M_TEA_00001 C21 C 0 -0.305 5.209 13.473 4 M_TEA_00001 C22 C 0 -1.132 6.042 12.516 5 M_TEA_00001 C31 C 0 1.015 3.158 13.847 6 M_TEA_00001 C32 C 0 1.115 1.702 13.438 7 M_TEA_00001 HN H 0 -0.450 3.452 12.656 8 M_TEA_00001 H111 H 0 0.445 4.576 10.903 9 M_TEA_00001 H112 H 0 1.411 3.396 11.264 10 M_TEA_00001 H121 H 0 2.797 4.873 12.419 11 M_TEA_00001 H122 H 0 2.626 5.353 10.936 12 M_TEA_00001 H123 H 0 1.824 6.057 12.086 13 M_TEA_00001 H211 H 0 -0.856 4.954 14.229 14 M_TEA_00001 H212 H 0 0.428 5.748 13.810 15 M_TEA_00001 H221 H 0 -0.560 6.412 11.838 16 M_TEA_00001 H222 H 0 -1.559 6.753 12.998 17 M_TEA_00001 H223 H 0 -1.800 5.487 12.104 18 M_TEA_00001 H311 H 0 0.571 3.220 14.707 19 M_TEA_00001 H312 H 0 1.906 3.525 13.945 20 M_TEA_00001 H321 H 0 1.560 1.638 12.592 21 M_TEA_00001 H322 H 0 1.611 1.218 14.100 22 M_TEA_00001 H323 H 0 0.233 1.331 13.364 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TEA_00001 N C11 SING 1 M_TEA_00001 N C21 SING 2 M_TEA_00001 N C31 SING 3 M_TEA_00001 N HN SING 4 M_TEA_00001 C11 C12 SING 5 M_TEA_00001 C11 H111 SING 6 M_TEA_00001 C11 H112 SING 7 M_TEA_00001 C12 H121 SING 8 M_TEA_00001 C12 H122 SING 9 M_TEA_00001 C12 H123 SING 10 M_TEA_00001 C21 C22 SING 11 M_TEA_00001 C21 H211 SING 12 M_TEA_00001 C21 H212 SING 13 M_TEA_00001 C22 H221 SING 14 M_TEA_00001 C22 H222 SING 15 M_TEA_00001 C22 H223 SING 16 M_TEA_00001 C31 C32 SING 17 M_TEA_00001 C31 H311 SING 18 M_TEA_00001 C31 H312 SING 19 M_TEA_00001 C32 H321 SING 20 M_TEA_00001 C32 H322 SING 21 M_TEA_00001 C32 H323 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TEA_00001 SMILES 'CC[NH+](CC)CC' M_TEA_00001 SMILES_CANONICAL 'CC[NH+](CC)CC' M_TEA_00001 InChI 'InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1' M_TEA_00001 InChIKey ZMANZCXQSJIPKH-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_TEA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TEI_00001 # _pdbx_chem_comp_model.id M_TEI_00001 _pdbx_chem_comp_model.comp_id TEI # _pdbx_chem_comp_model_reference.model_id M_TEI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HIQQEF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TEI_00001 experiment_temperature 298.0 M_TEI_00001 publication_doi 10.1021/cg400583z M_TEI_00001 r_factor 4.0 M_TEI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TEI_00001 S1 S 0 7.941 11.806 5.882 1 M_TEI_00001 C2 C 0 6.345 12.445 5.861 2 M_TEI_00001 N3 N 0 6.266 13.727 6.158 3 M_TEI_00001 C4 C 0 7.512 14.255 6.418 4 M_TEI_00001 C5 C 0 8.548 13.354 6.318 5 M_TEI_00001 C6 C 0 5.199 11.585 5.525 6 M_TEI_00001 C7 C 0 5.395 10.282 5.080 7 M_TEI_00001 C8 C 0 4.312 9.478 4.743 8 M_TEI_00001 C9 C 0 2.999 9.965 4.840 9 M_TEI_00001 C10 C 0 2.800 11.262 5.300 10 M_TEI_00001 C11 C 0 3.884 12.048 5.634 11 M_TEI_00001 C12 C 0 4.527 8.121 4.302 12 M_TEI_00001 N13 N 0 4.710 7.041 3.975 13 M_TEI_00001 O14 O 0 2.036 9.099 4.459 14 M_TEI_00001 C15 C 0 0.651 9.506 4.535 15 M_TEI_00001 C16 C 0 -0.179 8.370 3.976 16 M_TEI_00001 C17 C 0 0.037 7.080 4.747 17 M_TEI_00001 C18 C 0 -1.647 8.786 3.958 18 M_TEI_00001 C19 C 0 7.612 15.718 6.721 19 M_TEI_00001 C20 C 0 10.015 13.451 6.431 20 M_TEI_00001 O21 O 0 10.470 14.564 6.990 21 M_TEI_00001 O22 O 0 10.732 12.560 6.034 22 M_TEI_00001 H7 H 0 6.259 9.945 5.008 23 M_TEI_00001 H10 H 0 1.938 11.599 5.383 24 M_TEI_00001 H11 H 0 3.735 12.913 5.942 25 M_TEI_00001 H151 H 0 0.402 9.682 5.456 26 M_TEI_00001 H152 H 0 0.508 10.314 4.017 27 M_TEI_00001 H16 H 0 0.104 8.217 3.050 28 M_TEI_00001 H171 H 0 -0.259 7.195 5.653 29 M_TEI_00001 H172 H 0 0.970 6.856 4.741 30 M_TEI_00001 H173 H 0 -0.465 6.373 4.335 31 M_TEI_00001 H181 H 0 -2.167 8.104 3.529 32 M_TEI_00001 H182 H 0 -1.956 8.906 4.859 33 M_TEI_00001 H183 H 0 -1.740 9.611 3.475 34 M_TEI_00001 H191 H 0 8.535 15.963 6.814 35 M_TEI_00001 H192 H 0 7.218 16.221 6.005 36 M_TEI_00001 H193 H 0 7.148 15.909 7.539 37 M_TEI_00001 H21 H 0 11.443 14.515 6.968 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TEI_00001 S1 C2 SING 1 M_TEI_00001 S1 C5 SING 2 M_TEI_00001 C2 N3 DOUB 3 M_TEI_00001 C2 C6 SING 4 M_TEI_00001 N3 C4 SING 5 M_TEI_00001 C4 C5 DOUB 6 M_TEI_00001 C4 C19 SING 7 M_TEI_00001 C5 C20 SING 8 M_TEI_00001 C6 C7 SING 9 M_TEI_00001 C6 C11 DOUB 10 M_TEI_00001 C7 C8 DOUB 11 M_TEI_00001 C7 H7 SING 12 M_TEI_00001 C8 C9 SING 13 M_TEI_00001 C8 C12 SING 14 M_TEI_00001 C9 C10 DOUB 15 M_TEI_00001 C9 O14 SING 16 M_TEI_00001 C10 C11 SING 17 M_TEI_00001 C10 H10 SING 18 M_TEI_00001 C11 H11 SING 19 M_TEI_00001 C12 N13 TRIP 20 M_TEI_00001 O14 C15 SING 21 M_TEI_00001 C15 C16 SING 22 M_TEI_00001 C15 H151 SING 23 M_TEI_00001 C15 H152 SING 24 M_TEI_00001 C16 C17 SING 25 M_TEI_00001 C16 C18 SING 26 M_TEI_00001 C16 H16 SING 27 M_TEI_00001 C17 H171 SING 28 M_TEI_00001 C17 H172 SING 29 M_TEI_00001 C17 H173 SING 30 M_TEI_00001 C18 H181 SING 31 M_TEI_00001 C18 H182 SING 32 M_TEI_00001 C18 H183 SING 33 M_TEI_00001 C19 H191 SING 34 M_TEI_00001 C19 H192 SING 35 M_TEI_00001 C19 H193 SING 36 M_TEI_00001 C20 O21 SING 37 M_TEI_00001 C20 O22 DOUB 38 M_TEI_00001 O21 H21 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TEI_00001 SMILES 'Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O' M_TEI_00001 SMILES_CANONICAL 'Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O' M_TEI_00001 InChI ;InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) ; M_TEI_00001 InChIKey BQSJTQLCZDPROO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TEI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TEN_00001 # _pdbx_chem_comp_model.id M_TEN_00001 _pdbx_chem_comp_model.comp_id TEN # _pdbx_chem_comp_model_reference.model_id M_TEN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BTFZEP10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TEN_00001 experiment_temperature 153.0 M_TEN_00001 publication_doi 10.1107/S0567740872002559 M_TEN_00001 r_factor 14.7 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TEN_00001 P1 P 0 0.999 0.547 3.302 1 M_TEN_00001 O1 O 0 2.437 0.644 3.298 2 M_TEN_00001 O2 O 0 0.399 -0.813 2.847 3 M_TEN_00001 C1 C 0 1.054 -2.085 2.601 4 M_TEN_00001 C2 C 0 1.498 -2.786 3.871 5 M_TEN_00001 O3 O 0 0.275 1.567 2.373 6 M_TEN_00001 C3 C 0 0.827 1.672 1.010 7 M_TEN_00001 C4 C 0 0.837 3.154 0.935 8 M_TEN_00001 O4 O 0 0.300 0.808 4.673 9 M_TEN_00001 C5 C 0 0.980 1.631 5.723 10 M_TEN_00001 C6 C 0 1.156 3.172 5.667 11 M_TEN_00001 H11 H 0 1.939 -1.907 1.973 12 M_TEN_00001 H12 H 0 0.352 -2.742 2.067 13 M_TEN_00001 H21 H 0 0.622 -2.982 4.507 14 M_TEN_00001 H22 H 0 2.210 -2.147 4.413 15 M_TEN_00001 H23 H 0 1.984 -3.739 3.613 16 M_TEN_00001 H31 H 0 0.171 1.216 0.253 17 M_TEN_00001 H32 H 0 1.835 1.240 0.929 18 M_TEN_00001 H41 H 0 1.230 3.470 -0.043 19 M_TEN_00001 H42 H 0 -0.188 3.534 1.058 20 M_TEN_00001 H43 H 0 1.476 3.557 1.734 21 M_TEN_00001 H51 H 0 0.431 1.432 6.655 22 M_TEN_00001 H52 H 0 1.999 1.222 5.803 23 M_TEN_00001 H61 H 0 0.167 3.652 5.623 24 M_TEN_00001 H62 H 0 1.734 3.442 4.771 25 M_TEN_00001 H63 H 0 1.690 3.514 6.566 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TEN_00001 P1 O1 DOUB 1 M_TEN_00001 P1 O2 SING 2 M_TEN_00001 P1 O3 SING 3 M_TEN_00001 P1 O4 SING 4 M_TEN_00001 O2 C1 SING 5 M_TEN_00001 C1 C2 SING 6 M_TEN_00001 C1 H11 SING 7 M_TEN_00001 C1 H12 SING 8 M_TEN_00001 C2 H21 SING 9 M_TEN_00001 C2 H22 SING 10 M_TEN_00001 C2 H23 SING 11 M_TEN_00001 O3 C3 SING 12 M_TEN_00001 C3 C4 SING 13 M_TEN_00001 C3 H31 SING 14 M_TEN_00001 C3 H32 SING 15 M_TEN_00001 C4 H41 SING 16 M_TEN_00001 C4 H42 SING 17 M_TEN_00001 C4 H43 SING 18 M_TEN_00001 O4 C5 SING 19 M_TEN_00001 C5 C6 SING 20 M_TEN_00001 C5 H51 SING 21 M_TEN_00001 C5 H52 SING 22 M_TEN_00001 C6 H61 SING 23 M_TEN_00001 C6 H62 SING 24 M_TEN_00001 C6 H63 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TEN_00001 SMILES 'CCOP(=O)(OCC)OCC' M_TEN_00001 SMILES_CANONICAL 'CCOP(=O)(OCC)OCC' M_TEN_00001 InChI 'InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3' M_TEN_00001 InChIKey DQWPFSLDHJDLRL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TEN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TEP_00001 # _pdbx_chem_comp_model.id M_TEP_00001 _pdbx_chem_comp_model.comp_id TEP # _pdbx_chem_comp_model_reference.model_id M_TEP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ORESUA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TEP_00001 experiment_temperature 150.0 M_TEP_00001 publication_doi 10.1007/s10870-011-0049-z M_TEP_00001 r_factor 2.53 M_TEP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TEP_00001 C1 C 0 9.423 5.777 6.008 1 M_TEP_00001 N1 N 0 9.459 4.440 5.404 2 M_TEP_00001 C2 C 0 9.885 4.379 4.074 3 M_TEP_00001 O2 O 0 10.273 5.393 3.498 4 M_TEP_00001 N3 N 0 9.847 3.160 3.456 5 M_TEP_00001 C3 C 0 10.277 3.034 2.058 6 M_TEP_00001 C4 C 0 9.365 2.075 4.144 7 M_TEP_00001 C5 C 0 8.996 2.153 5.457 8 M_TEP_00001 C6 C 0 9.025 3.363 6.192 9 M_TEP_00001 O6 O 0 8.698 3.534 7.365 10 M_TEP_00001 N7 N 0 8.556 0.890 5.785 11 M_TEP_00001 C8 C 0 8.671 0.153 4.675 12 M_TEP_00001 N9 N 0 9.168 0.830 3.638 13 M_TEP_00001 H11 H 0 10.304 5.992 6.378 14 M_TEP_00001 H12 H 0 8.754 5.795 6.723 15 M_TEP_00001 H13 H 0 9.186 6.438 5.323 16 M_TEP_00001 H31 H 0 11.010 3.662 1.884 17 M_TEP_00001 H32 H 0 10.585 2.118 1.891 18 M_TEP_00001 H33 H 0 9.524 3.239 1.466 19 M_TEP_00001 HN7 H 0 8.257 0.621 6.568 20 M_TEP_00001 H8 H 0 8.424 -0.764 4.628 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TEP_00001 C1 N1 SING 1 M_TEP_00001 C1 H11 SING 2 M_TEP_00001 C1 H12 SING 3 M_TEP_00001 C1 H13 SING 4 M_TEP_00001 N1 C2 SING 5 M_TEP_00001 N1 C6 SING 6 M_TEP_00001 C2 O2 DOUB 7 M_TEP_00001 C2 N3 SING 8 M_TEP_00001 N3 C3 SING 9 M_TEP_00001 N3 C4 SING 10 M_TEP_00001 C3 H31 SING 11 M_TEP_00001 C3 H32 SING 12 M_TEP_00001 C3 H33 SING 13 M_TEP_00001 C4 C5 DOUB 14 M_TEP_00001 C4 N9 SING 15 M_TEP_00001 C5 C6 SING 16 M_TEP_00001 C5 N7 SING 17 M_TEP_00001 C6 O6 DOUB 18 M_TEP_00001 N7 C8 SING 19 M_TEP_00001 N7 HN7 SING 20 M_TEP_00001 C8 N9 DOUB 21 M_TEP_00001 C8 H8 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TEP_00001 SMILES 'Cn1c2c(c(=O)n(c1=O)C)[nH]cn2' M_TEP_00001 SMILES_CANONICAL 'Cn1c2c(c(=O)n(c1=O)C)[nH]cn2' M_TEP_00001 InChI 'InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)' M_TEP_00001 InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TEP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TES_00001 # _pdbx_chem_comp_model.id M_TES_00001 _pdbx_chem_comp_model.comp_id TES # _pdbx_chem_comp_model_reference.model_id M_TES_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TESTON10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TES_00001 experiment_temperature 295.0 M_TES_00001 publication_doi 10.1039/p29730001978 M_TES_00001 r_factor 3.8 M_TES_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TES_00001 C1 C 0 3.187 -3.101 -0.651 1 M_TES_00001 C2 C 0 2.517 -3.361 0.693 2 M_TES_00001 C3 C 0 2.804 -4.734 1.184 3 M_TES_00001 O3 O 0 2.020 -5.338 1.902 4 M_TES_00001 C4 C 0 4.109 -5.288 0.849 5 M_TES_00001 C5 C 0 4.997 -4.669 0.050 6 M_TES_00001 C6 C 0 6.372 -5.252 -0.136 7 M_TES_00001 C7 C 0 6.815 -5.238 -1.597 8 M_TES_00001 C8 C 0 6.702 -3.845 -2.190 9 M_TES_00001 C9 C 0 5.248 -3.357 -2.089 10 M_TES_00001 C10 C 0 4.705 -3.342 -0.616 11 M_TES_00001 C11 C 0 5.013 -2.022 -2.816 12 M_TES_00001 C12 C 0 5.552 -2.008 -4.256 13 M_TES_00001 C13 C 0 7.018 -2.417 -4.295 14 M_TES_00001 C14 C 0 7.138 -3.804 -3.654 15 M_TES_00001 C15 C 0 8.549 -4.274 -4.038 16 M_TES_00001 C16 C 0 8.774 -3.640 -5.426 17 M_TES_00001 C17 C 0 7.577 -2.732 -5.689 18 M_TES_00001 O17 O 0 7.986 -1.593 -6.462 19 M_TES_00001 C18 C 0 7.896 -1.349 -3.624 20 M_TES_00001 C19 C 0 5.404 -2.241 0.219 21 M_TES_00001 H11 H 0 3.068 -2.127 -0.868 22 M_TES_00001 H12 H 0 2.796 -3.712 -1.397 23 M_TES_00001 H21 H 0 1.539 -3.213 0.698 24 M_TES_00001 H22 H 0 2.880 -2.748 1.377 25 M_TES_00001 H4 H 0 4.408 -6.138 1.247 26 M_TES_00001 H61 H 0 6.455 -6.161 0.289 27 M_TES_00001 H62 H 0 7.026 -4.676 0.399 28 M_TES_00001 H71 H 0 6.256 -5.850 -2.115 29 M_TES_00001 H72 H 0 7.760 -5.551 -1.676 30 M_TES_00001 H8 H 0 7.396 -3.213 -1.686 31 M_TES_00001 H9 H 0 4.753 -4.066 -2.555 32 M_TES_00001 H111 H 0 5.593 -1.352 -2.215 33 M_TES_00001 H112 H 0 4.023 -1.795 -2.774 34 M_TES_00001 H121 H 0 5.016 -2.670 -4.870 35 M_TES_00001 H122 H 0 5.357 -1.119 -4.670 36 M_TES_00001 H14 H 0 6.468 -4.454 -4.141 37 M_TES_00001 H151 H 0 8.641 -5.318 -4.061 38 M_TES_00001 H152 H 0 9.243 -3.911 -3.443 39 M_TES_00001 H161 H 0 8.905 -4.277 -6.207 40 M_TES_00001 H162 H 0 9.595 -3.014 -5.418 41 M_TES_00001 H17 H 0 6.881 -3.257 -6.157 42 M_TES_00001 HO7 H 0 7.084 -1.274 -6.865 43 M_TES_00001 H181 H 0 7.700 -1.197 -2.664 44 M_TES_00001 H182 H 0 8.900 -1.651 -3.602 45 M_TES_00001 H183 H 0 7.739 -0.510 -4.051 46 M_TES_00001 H191 H 0 5.206 -1.385 -0.090 47 M_TES_00001 H192 H 0 6.388 -2.338 0.240 48 M_TES_00001 H193 H 0 5.165 -2.338 1.267 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TES_00001 C1 C2 SING 1 M_TES_00001 C1 C10 SING 2 M_TES_00001 C1 H11 SING 3 M_TES_00001 C1 H12 SING 4 M_TES_00001 C2 C3 SING 5 M_TES_00001 C2 H21 SING 6 M_TES_00001 C2 H22 SING 7 M_TES_00001 C3 O3 DOUB 8 M_TES_00001 C3 C4 SING 9 M_TES_00001 C4 C5 DOUB 10 M_TES_00001 C4 H4 SING 11 M_TES_00001 C5 C6 SING 12 M_TES_00001 C5 C10 SING 13 M_TES_00001 C6 C7 SING 14 M_TES_00001 C6 H61 SING 15 M_TES_00001 C6 H62 SING 16 M_TES_00001 C7 C8 SING 17 M_TES_00001 C7 H71 SING 18 M_TES_00001 C7 H72 SING 19 M_TES_00001 C8 C9 SING 20 M_TES_00001 C8 C14 SING 21 M_TES_00001 C8 H8 SING 22 M_TES_00001 C9 C10 SING 23 M_TES_00001 C9 C11 SING 24 M_TES_00001 C9 H9 SING 25 M_TES_00001 C10 C19 SING 26 M_TES_00001 C11 C12 SING 27 M_TES_00001 C11 H111 SING 28 M_TES_00001 C11 H112 SING 29 M_TES_00001 C12 C13 SING 30 M_TES_00001 C12 H121 SING 31 M_TES_00001 C12 H122 SING 32 M_TES_00001 C13 C14 SING 33 M_TES_00001 C13 C17 SING 34 M_TES_00001 C13 C18 SING 35 M_TES_00001 C14 C15 SING 36 M_TES_00001 C14 H14 SING 37 M_TES_00001 C15 C16 SING 38 M_TES_00001 C15 H151 SING 39 M_TES_00001 C15 H152 SING 40 M_TES_00001 C16 C17 SING 41 M_TES_00001 C16 H161 SING 42 M_TES_00001 C16 H162 SING 43 M_TES_00001 C17 O17 SING 44 M_TES_00001 C17 H17 SING 45 M_TES_00001 O17 HO7 SING 46 M_TES_00001 C18 H181 SING 47 M_TES_00001 C18 H182 SING 48 M_TES_00001 C18 H183 SING 49 M_TES_00001 C19 H191 SING 50 M_TES_00001 C19 H192 SING 51 M_TES_00001 C19 H193 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TES_00001 SMILES 'CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C' M_TES_00001 SMILES_CANONICAL 'C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C' M_TES_00001 InChI ;InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 ; M_TES_00001 InChIKey MUMGGOZAMZWBJJ-DYKIIFRCSA-N # _pdbx_chem_comp_model_audit.model_id M_TES_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TF4_00001 # _pdbx_chem_comp_model.id M_TF4_00001 _pdbx_chem_comp_model.comp_id TF4 # _pdbx_chem_comp_model_reference.model_id M_TF4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YIQGAH02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TF4_00001 experiment_temperature 293.0 M_TF4_00001 publication_doi 10.1107/S0108768107037263 M_TF4_00001 r_factor 2.52 M_TF4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TF4_00001 C1 C 0 1.929 2.198 2.556 1 M_TF4_00001 C C 0 2.097 1.276 1.369 2 M_TF4_00001 O O 0 1.339 1.262 0.442 3 M_TF4_00001 CL1 CL 0 0.911 1.334 3.733 4 M_TF4_00001 CL2 CL 0 1.163 3.710 2.103 5 M_TF4_00001 O2 O 0 3.134 0.506 1.525 6 M_TF4_00001 H1 H 0 2.705 2.346 2.998 7 M_TF4_00001 H2 H 0 3.045 -0.246 1.147 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TF4_00001 C1 C SING 1 M_TF4_00001 C1 CL1 SING 2 M_TF4_00001 C1 CL2 SING 3 M_TF4_00001 C1 H1 SING 4 M_TF4_00001 C O DOUB 5 M_TF4_00001 C O2 SING 6 M_TF4_00001 O2 H2 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TF4_00001 SMILES 'C(C(=O)O)(Cl)Cl' M_TF4_00001 SMILES_CANONICAL 'C(C(=O)O)(Cl)Cl' M_TF4_00001 InChI 'InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)' M_TF4_00001 InChIKey JXTHNDFMNIQAHM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TF4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TFA_00001 # _pdbx_chem_comp_model.id M_TFA_00001 _pdbx_chem_comp_model.comp_id TFA # _pdbx_chem_comp_model_reference.model_id M_TFA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUNXIB01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TFA_00001 experiment_temperature 90.0 M_TFA_00001 publication_doi 10.1021/ic025997g M_TFA_00001 r_factor 2.23 M_TFA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TFA_00001 C1 C 0 12.360 9.323 2.735 1 M_TFA_00001 C2 C 0 11.457 8.497 3.675 2 M_TFA_00001 O O 0 13.535 9.415 3.029 3 M_TFA_00001 F1 F 0 10.311 8.116 3.118 4 M_TFA_00001 F2 F 0 11.142 9.222 4.759 5 M_TFA_00001 F3 F 0 12.078 7.401 4.104 6 M_TFA_00001 OXT O 0 11.722 9.854 1.768 7 M_TFA_00001 HXT H 0 12.237 10.359 1.337 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TFA_00001 C1 C2 SING 1 M_TFA_00001 C1 O DOUB 2 M_TFA_00001 C1 OXT SING 3 M_TFA_00001 C2 F1 SING 4 M_TFA_00001 C2 F2 SING 5 M_TFA_00001 C2 F3 SING 6 M_TFA_00001 OXT HXT SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TFA_00001 SMILES 'C(=O)(C(F)(F)F)O' M_TFA_00001 SMILES_CANONICAL 'C(=O)(C(F)(F)F)O' M_TFA_00001 InChI 'InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)' M_TFA_00001 InChIKey DTQVDTLACAAQTR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TFA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TFS_00001 # _pdbx_chem_comp_model.id M_TFS_00001 _pdbx_chem_comp_model.comp_id TFS # _pdbx_chem_comp_model_reference.model_id M_TFS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YANTAK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TFS_00001 experiment_temperature 100.0 M_TFS_00001 publication_doi 10.1002/chem.201101535 M_TFS_00001 r_factor 2.34 M_TFS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TFS_00001 FAC F 0 0.429 1.725 5.558 1 M_TFS_00001 CAD C 0 0.108 1.613 6.838 2 M_TFS_00001 FAG F 0 -0.633 2.672 7.180 3 M_TFS_00001 FAA F 0 1.213 1.635 7.555 4 M_TFS_00001 SAE S 0 -0.821 0.074 7.155 5 M_TFS_00001 OAH O 0 -1.991 0.247 6.239 6 M_TFS_00001 OAF O 0 0.047 -0.962 6.691 7 M_TFS_00001 OAB O 0 -1.190 0.127 8.525 8 M_TFS_00001 HOAH H 0 -2.585 0.695 6.626 9 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TFS_00001 CAD FAC SING 1 M_TFS_00001 FAG CAD SING 2 M_TFS_00001 FAA CAD SING 3 M_TFS_00001 CAD SAE SING 4 M_TFS_00001 OAF SAE DOUB 5 M_TFS_00001 SAE OAB DOUB 6 M_TFS_00001 SAE OAH SING 7 M_TFS_00001 OAH HOAH SING 8 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TFS_00001 SMILES 'C(F)(F)(F)S(=O)(=O)O' M_TFS_00001 SMILES_CANONICAL 'C(F)(F)(F)S(=O)(=O)O' M_TFS_00001 InChI 'InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)' M_TFS_00001 InChIKey ITMCEJHCFYSIIV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TFS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TFX_00001 # _pdbx_chem_comp_model.id M_TFX_00001 _pdbx_chem_comp_model.comp_id TFX # _pdbx_chem_comp_model_reference.model_id M_TFX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FUJBUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TFX_00001 experiment_temperature 296.0 M_TFX_00001 publication_doi 10.1039/b912396b M_TFX_00001 r_factor 4.2 M_TFX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TFX_00001 N1 N 1 5.334 8.311 -1.043 1 M_TFX_00001 S1 S 0 5.946 7.096 1.108 2 M_TFX_00001 C2 C 0 6.733 12.273 2.067 3 M_TFX_00001 N2 N 0 7.006 13.447 2.676 4 M_TFX_00001 C3 C 0 6.747 12.143 0.666 5 M_TFX_00001 C4 C 0 6.456 10.965 0.055 6 M_TFX_00001 C5 C 0 6.095 9.822 0.781 7 M_TFX_00001 C6 C 0 6.124 9.951 2.172 8 M_TFX_00001 C7 C 0 6.431 11.115 2.802 9 M_TFX_00001 C8 C 0 5.769 8.558 0.189 10 M_TFX_00001 C9 C 0 5.169 6.955 -1.338 11 M_TFX_00001 C10 C 0 5.407 6.134 -0.243 12 M_TFX_00001 C11 C 0 5.232 4.759 -0.330 13 M_TFX_00001 C12 C 0 4.843 4.204 -1.529 14 M_TFX_00001 C13 C 0 4.647 5.043 -2.616 15 M_TFX_00001 C14 C 0 4.794 6.400 -2.553 16 M_TFX_00001 C15 C 0 7.222 14.665 1.918 17 M_TFX_00001 C16 C 0 7.242 13.512 4.101 18 M_TFX_00001 C17 C 0 4.916 9.348 -2.013 19 M_TFX_00001 C18 C 0 4.597 2.728 -1.653 20 M_TFX_00001 H3 H 0 6.960 12.883 0.144 21 M_TFX_00001 H4 H 0 6.498 10.915 -0.873 22 M_TFX_00001 H6 H 0 5.924 9.206 2.692 23 M_TFX_00001 H7 H 0 6.441 11.146 3.730 24 M_TFX_00001 H11 H 0 5.375 4.218 0.413 25 M_TFX_00001 H13 H 0 4.403 4.661 -3.428 26 M_TFX_00001 H14 H 0 4.648 6.933 -3.300 27 M_TFX_00001 H15 H 0 7.173 15.422 2.506 28 M_TFX_00001 H15A H 0 6.547 14.744 1.240 29 M_TFX_00001 H15B H 0 8.089 14.636 1.505 30 M_TFX_00001 H16 H 0 6.438 13.280 4.570 31 M_TFX_00001 H16A H 0 7.940 12.898 4.338 32 M_TFX_00001 H16B H 0 7.506 14.404 4.340 33 M_TFX_00001 H17 H 0 4.674 10.147 -1.542 34 M_TFX_00001 H17A H 0 5.642 9.536 -2.612 35 M_TFX_00001 H17B H 0 4.161 9.031 -2.514 36 M_TFX_00001 H18 H 0 4.838 2.436 -2.536 37 M_TFX_00001 H18A H 0 3.667 2.545 -1.499 38 M_TFX_00001 H18B H 0 5.127 2.258 -1.006 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TFX_00001 N1 C8 DOUB 1 M_TFX_00001 N1 C9 SING 2 M_TFX_00001 N1 C17 SING 3 M_TFX_00001 S1 C8 SING 4 M_TFX_00001 S1 C10 SING 5 M_TFX_00001 C2 N2 SING 6 M_TFX_00001 C2 C3 DOUB 7 M_TFX_00001 C2 C7 SING 8 M_TFX_00001 N2 C15 SING 9 M_TFX_00001 N2 C16 SING 10 M_TFX_00001 C3 C4 SING 11 M_TFX_00001 C4 C5 DOUB 12 M_TFX_00001 C5 C6 SING 13 M_TFX_00001 C5 C8 SING 14 M_TFX_00001 C6 C7 DOUB 15 M_TFX_00001 C9 C10 DOUB 16 M_TFX_00001 C9 C14 SING 17 M_TFX_00001 C10 C11 SING 18 M_TFX_00001 C11 C12 DOUB 19 M_TFX_00001 C12 C13 SING 20 M_TFX_00001 C12 C18 SING 21 M_TFX_00001 C13 C14 DOUB 22 M_TFX_00001 C3 H3 SING 23 M_TFX_00001 C4 H4 SING 24 M_TFX_00001 C6 H6 SING 25 M_TFX_00001 C7 H7 SING 26 M_TFX_00001 C11 H11 SING 27 M_TFX_00001 C13 H13 SING 28 M_TFX_00001 C14 H14 SING 29 M_TFX_00001 C15 H15 SING 30 M_TFX_00001 C15 H15A SING 31 M_TFX_00001 C15 H15B SING 32 M_TFX_00001 C16 H16 SING 33 M_TFX_00001 C16 H16A SING 34 M_TFX_00001 C16 H16B SING 35 M_TFX_00001 C17 H17 SING 36 M_TFX_00001 C17 H17A SING 37 M_TFX_00001 C17 H17B SING 38 M_TFX_00001 C18 H18 SING 39 M_TFX_00001 C18 H18A SING 40 M_TFX_00001 C18 H18B SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TFX_00001 SMILES 'Cc1ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C' M_TFX_00001 SMILES_CANONICAL 'Cc1ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C' M_TFX_00001 InChI ;InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1 ; M_TFX_00001 InChIKey FXEKRIDRIFBJOR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TFX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TFZ_00001 # _pdbx_chem_comp_model.id M_TFZ_00001 _pdbx_chem_comp_model.comp_id TFZ # _pdbx_chem_comp_model_reference.model_id M_TFZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LASHEU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TFZ_00001 experiment_temperature 120.0 M_TFZ_00001 publication_doi 10.1039/c2ce06254b M_TFZ_00001 r_factor 5.51 M_TFZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TFZ_00001 N N 0 1.600 1.590 13.027 1 M_TFZ_00001 O O 0 3.753 1.611 13.793 2 M_TFZ_00001 C1 C 0 3.481 4.685 14.526 3 M_TFZ_00001 F1 F 0 3.206 4.483 13.229 4 M_TFZ_00001 C2 C 0 2.539 3.941 15.435 5 M_TFZ_00001 F2 F 0 4.767 4.346 14.704 6 M_TFZ_00001 C3 C 0 2.074 2.666 15.119 7 M_TFZ_00001 F3 F 0 3.416 6.012 14.711 8 M_TFZ_00001 C4 C 0 1.150 2.059 15.962 9 M_TFZ_00001 C5 C 0 0.721 2.695 17.119 10 M_TFZ_00001 C6 C 0 1.198 3.951 17.426 11 M_TFZ_00001 C7 C 0 2.098 4.573 16.597 12 M_TFZ_00001 C8 C 0 2.573 1.908 13.913 13 M_TFZ_00001 C9 C 0 1.749 0.934 11.775 14 M_TFZ_00001 C10 C 0 2.959 0.878 11.088 15 M_TFZ_00001 C11 C 0 2.996 0.259 9.840 16 M_TFZ_00001 C12 C 0 1.862 -0.297 9.282 17 M_TFZ_00001 C13 C 0 0.665 -0.238 9.971 18 M_TFZ_00001 C14 C 0 0.611 0.380 11.208 19 M_TFZ_00001 HN H 0 0.694 1.724 13.368 20 M_TFZ_00001 H4 H 0 0.850 1.150 15.713 21 M_TFZ_00001 H5 H 0 0.015 2.250 17.730 22 M_TFZ_00001 H6 H 0 0.975 4.450 18.235 23 M_TFZ_00001 H7 H 0 2.451 5.452 16.811 24 M_TFZ_00001 H10 H 0 3.757 1.248 11.499 25 M_TFZ_00001 H11 H 0 3.918 0.148 9.377 26 M_TFZ_00001 H12 H 0 1.852 -0.640 8.472 27 M_TFZ_00001 H13 H 0 -0.108 -0.591 9.615 28 M_TFZ_00001 H14 H 0 -0.174 0.460 11.662 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TFZ_00001 N C8 SING 1 M_TFZ_00001 N C9 SING 2 M_TFZ_00001 O C8 DOUB 3 M_TFZ_00001 C1 F1 SING 4 M_TFZ_00001 C1 C2 SING 5 M_TFZ_00001 C1 F2 SING 6 M_TFZ_00001 C1 F3 SING 7 M_TFZ_00001 C2 C3 DOUB 8 M_TFZ_00001 C2 C7 SING 9 M_TFZ_00001 C3 C4 SING 10 M_TFZ_00001 C3 C8 SING 11 M_TFZ_00001 C4 C5 DOUB 12 M_TFZ_00001 C5 C6 SING 13 M_TFZ_00001 C6 C7 DOUB 14 M_TFZ_00001 C9 C10 DOUB 15 M_TFZ_00001 C9 C14 SING 16 M_TFZ_00001 C10 C11 SING 17 M_TFZ_00001 C11 C12 DOUB 18 M_TFZ_00001 C12 C13 SING 19 M_TFZ_00001 C13 C14 DOUB 20 M_TFZ_00001 N HN SING 21 M_TFZ_00001 C4 H4 SING 22 M_TFZ_00001 C5 H5 SING 23 M_TFZ_00001 C6 H6 SING 24 M_TFZ_00001 C7 H7 SING 25 M_TFZ_00001 C10 H10 SING 26 M_TFZ_00001 C11 H11 SING 27 M_TFZ_00001 C12 H12 SING 28 M_TFZ_00001 C13 H13 SING 29 M_TFZ_00001 C14 H14 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TFZ_00001 SMILES 'c1ccc(cc1)NC(=O)c2ccccc2C(F)(F)F' M_TFZ_00001 SMILES_CANONICAL 'c1ccc(cc1)NC(=O)c2ccccc2C(F)(F)F' M_TFZ_00001 InChI ;InChI=1S/C14H10F3NO/c15-14(16,17)12-9-5-4-8-11(12)13(19)18-10-6-2-1-3-7-10/h1-9H,(H,18,19) ; M_TFZ_00001 InChIKey ZKPGLQPSAPAFAP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TFZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TGL_00001 # _pdbx_chem_comp_model.id M_TGL_00001 _pdbx_chem_comp_model.comp_id TGL # _pdbx_chem_comp_model_reference.model_id M_TGL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QOYKIY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TGL_00001 experiment_temperature 295.0 M_TGL_00001 publication_doi 10.1107/S0108768100019121 M_TGL_00001 r_factor 4.1 M_TGL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TGL_00001 CA1 C 0 -6.811 20.146 1.258 1 M_TGL_00001 CA2 C 0 -6.642 18.895 0.423 2 M_TGL_00001 CA3 C 0 -5.848 17.836 1.206 3 M_TGL_00001 CA4 C 0 -5.645 16.634 0.386 4 M_TGL_00001 CA5 C 0 -4.745 15.639 1.049 5 M_TGL_00001 CA6 C 0 -4.547 14.306 0.256 6 M_TGL_00001 CA7 C 0 -3.641 13.364 0.950 7 M_TGL_00001 CA8 C 0 -3.405 12.043 0.209 8 M_TGL_00001 CA9 C 0 -2.473 11.023 0.960 9 M_TGL_00001 OA1 O 0 -6.890 20.210 2.526 10 M_TGL_00001 CB1 C 0 -8.967 25.503 0.381 11 M_TGL_00001 CB2 C 0 -9.441 26.668 1.242 12 M_TGL_00001 CB3 C 0 -10.261 27.684 0.470 13 M_TGL_00001 CB4 C 0 -10.496 28.942 1.336 14 M_TGL_00001 CB5 C 0 -11.369 29.979 0.658 15 M_TGL_00001 CB6 C 0 -11.591 31.220 1.451 16 M_TGL_00001 CB7 C 0 -12.491 32.246 0.720 17 M_TGL_00001 CB8 C 0 -12.745 33.498 1.561 18 M_TGL_00001 CB9 C 0 -13.531 34.516 0.799 19 M_TGL_00001 C10 C 0 -13.804 35.761 1.607 20 M_TGL_00001 C11 C 0 -14.670 36.835 0.892 21 M_TGL_00001 C12 C 0 -14.887 38.115 1.655 22 M_TGL_00001 C13 C 0 -15.742 39.145 0.945 23 M_TGL_00001 C14 C 0 -16.017 40.393 1.764 24 M_TGL_00001 OB1 O 0 -8.879 25.580 -0.872 25 M_TGL_00001 OG1 O 0 -7.070 21.257 0.501 26 M_TGL_00001 CG1 C 0 -7.372 22.479 1.211 27 M_TGL_00001 CG2 C 0 -8.244 23.270 0.266 28 M_TGL_00001 OG2 O 0 -8.692 24.387 1.117 29 M_TGL_00001 CG3 C 0 -9.507 22.572 -0.167 30 M_TGL_00001 OG3 O 0 -10.181 21.914 0.955 31 M_TGL_00001 CC1 C 0 -11.278 21.339 0.856 32 M_TGL_00001 CC2 C 0 -11.932 20.808 2.129 33 M_TGL_00001 CC3 C 0 -10.937 19.935 2.923 34 M_TGL_00001 CC4 C 0 -10.658 18.683 2.082 35 M_TGL_00001 CC5 C 0 -9.752 17.663 2.839 36 M_TGL_00001 CC6 C 0 -9.569 16.335 2.067 37 M_TGL_00001 CC7 C 0 -8.717 15.355 2.792 38 M_TGL_00001 CC8 C 0 -8.493 14.035 2.056 39 M_TGL_00001 CC9 C 0 -7.528 13.048 2.756 40 M_TGL_00001 C15 C 0 -7.420 11.722 1.994 41 M_TGL_00001 C16 C 0 -6.429 10.780 2.683 42 M_TGL_00001 C17 C 0 -6.324 9.457 1.936 43 M_TGL_00001 C18 C 0 -5.316 8.463 2.604 44 M_TGL_00001 C19 C 0 -5.130 7.191 1.874 45 M_TGL_00001 OC1 O 0 -11.840 21.311 -0.256 46 M_TGL_00001 C20 C 0 -2.291 9.787 0.188 47 M_TGL_00001 C21 C 0 -1.406 8.795 0.866 48 M_TGL_00001 C22 C 0 -1.247 7.467 0.094 49 M_TGL_00001 C23 C 0 -0.267 6.491 0.840 50 M_TGL_00001 C24 C 0 -0.071 5.161 0.057 51 M_TGL_00001 C25 C 0 0.701 4.084 0.767 52 M_TGL_00001 C26 C 0 0.987 2.823 -0.115 53 M_TGL_00001 C27 C 0 1.891 1.899 0.658 54 M_TGL_00001 C28 C 0 2.106 0.543 -0.036 55 M_TGL_00001 C29 C 0 -16.919 41.406 0.981 56 M_TGL_00001 C30 C 0 -17.210 42.735 1.759 57 M_TGL_00001 C31 C 0 -17.985 43.694 0.939 58 M_TGL_00001 C32 C 0 -18.226 44.990 1.769 59 M_TGL_00001 C33 C 0 -4.196 6.198 2.547 60 M_TGL_00001 C34 C 0 -4.071 4.820 1.759 61 M_TGL_00001 C35 C 0 -3.146 3.931 2.479 62 M_TGL_00001 C36 C 0 -2.896 2.608 1.733 63 M_TGL_00001 HA21 H 0 -7.498 18.546 0.203 64 M_TGL_00001 HA22 H 0 -6.174 19.111 -0.375 65 M_TGL_00001 HA31 H 0 -5.002 18.195 1.448 66 M_TGL_00001 HA32 H 0 -6.329 17.601 1.990 67 M_TGL_00001 HA41 H 0 -6.488 16.226 0.229 68 M_TGL_00001 HA42 H 0 -5.258 16.891 -0.442 69 M_TGL_00001 HA51 H 0 -5.114 15.426 1.898 70 M_TGL_00001 HA52 H 0 -3.893 16.043 1.166 71 M_TGL_00001 HA61 H 0 -5.393 13.889 0.144 72 M_TGL_00001 HA62 H 0 -4.180 14.510 -0.596 73 M_TGL_00001 HA71 H 0 -4.016 13.165 1.800 74 M_TGL_00001 HA72 H 0 -2.801 13.793 1.067 75 M_TGL_00001 HA81 H 0 -4.247 11.627 0.070 76 M_TGL_00001 HA82 H 0 -3.008 12.243 -0.631 77 M_TGL_00001 HA91 H 0 -2.864 10.808 1.799 78 M_TGL_00001 HA92 H 0 -1.624 11.426 1.101 79 M_TGL_00001 HB21 H 0 -8.680 27.106 1.604 80 M_TGL_00001 HB22 H 0 -9.974 26.324 1.949 81 M_TGL_00001 HB31 H 0 -11.099 27.301 0.237 82 M_TGL_00001 HB32 H 0 -9.794 27.929 -0.321 83 M_TGL_00001 HB41 H 0 -9.654 29.336 1.531 84 M_TGL_00001 HB42 H 0 -10.916 28.677 2.146 85 M_TGL_00001 HB51 H 0 -10.957 30.222 -0.163 86 M_TGL_00001 HB52 H 0 -12.216 29.584 0.482 87 M_TGL_00001 HB61 H 0 -10.749 31.625 1.624 88 M_TGL_00001 HB62 H 0 -12.005 30.985 2.273 89 M_TGL_00001 HB71 H 0 -12.066 32.502 -0.090 90 M_TGL_00001 HB72 H 0 -13.325 31.835 0.524 91 M_TGL_00001 HB81 H 0 -11.911 33.876 1.812 92 M_TGL_00001 HB82 H 0 -13.230 33.254 2.340 93 M_TGL_00001 HB91 H 0 -13.042 34.758 0.021 94 M_TGL_00001 HB92 H 0 -14.361 34.131 0.543 95 M_TGL_00001 H101 H 0 -12.969 36.156 1.830 96 M_TGL_00001 H102 H 0 -14.254 35.502 2.403 97 M_TGL_00001 H111 H 0 -14.246 37.053 0.071 98 M_TGL_00001 H112 H 0 -15.523 36.453 0.717 99 M_TGL_00001 H121 H 0 -14.037 38.505 1.825 100 M_TGL_00001 H122 H 0 -15.307 37.900 2.479 101 M_TGL_00001 H131 H 0 -15.296 39.404 0.147 102 M_TGL_00001 H132 H 0 -16.574 38.743 0.726 103 M_TGL_00001 H141 H 0 -15.191 40.813 1.974 104 M_TGL_00001 H142 H 0 -16.458 40.144 2.568 105 M_TGL_00001 HG11 H 0 -6.575 22.956 1.410 106 M_TGL_00001 HG12 H 0 -7.838 22.290 2.017 107 M_TGL_00001 HG2 H 0 -7.748 23.583 -0.481 108 M_TGL_00001 HG31 H 0 -9.287 21.918 -0.820 109 M_TGL_00001 HG32 H 0 -10.097 23.213 -0.547 110 M_TGL_00001 HC21 H 0 -12.206 21.540 2.670 111 M_TGL_00001 HC22 H 0 -12.691 20.285 1.897 112 M_TGL_00001 HC31 H 0 -10.130 20.414 3.070 113 M_TGL_00001 HC32 H 0 -11.315 19.688 3.759 114 M_TGL_00001 HC41 H 0 -10.224 18.943 1.279 115 M_TGL_00001 HC42 H 0 -11.485 18.263 1.874 116 M_TGL_00001 HC51 H 0 -8.897 18.057 2.972 117 M_TGL_00001 HC52 H 0 -10.147 17.473 3.682 118 M_TGL_00001 HC61 H 0 -9.166 16.525 1.228 119 M_TGL_00001 HC62 H 0 -10.425 15.947 1.926 120 M_TGL_00001 HC71 H 0 -7.869 15.755 2.945 121 M_TGL_00001 HC72 H 0 -9.131 15.163 3.625 122 M_TGL_00001 HC81 H 0 -8.140 14.233 1.197 123 M_TGL_00001 HC82 H 0 -9.335 13.605 1.961 124 M_TGL_00001 HC91 H 0 -6.667 13.445 2.807 125 M_TGL_00001 HC92 H 0 -7.849 12.874 3.633 126 M_TGL_00001 H151 H 0 -7.122 11.895 1.108 127 M_TGL_00001 H152 H 0 -8.275 11.309 1.965 128 M_TGL_00001 H161 H 0 -5.573 11.192 2.706 129 M_TGL_00001 H162 H 0 -6.725 10.613 3.570 130 M_TGL_00001 H171 H 0 -6.034 9.632 1.048 131 M_TGL_00001 H172 H 0 -7.182 9.051 1.915 132 M_TGL_00001 H181 H 0 -4.472 8.895 2.668 133 M_TGL_00001 H182 H 0 -5.635 8.260 3.476 134 M_TGL_00001 H191 H 0 -4.778 7.392 1.015 135 M_TGL_00001 H192 H 0 -5.980 6.778 1.778 136 M_TGL_00001 H201 H 0 -3.142 9.388 0.051 137 M_TGL_00001 H202 H 0 -1.907 10.009 -0.652 138 M_TGL_00001 H211 H 0 -1.773 8.603 1.721 139 M_TGL_00001 H212 H 0 -0.545 9.184 0.971 140 M_TGL_00001 H221 H 0 -2.098 7.051 0.014 141 M_TGL_00001 H222 H 0 -0.903 7.651 -0.772 142 M_TGL_00001 H231 H 0 -0.623 6.294 1.698 143 M_TGL_00001 H232 H 0 0.576 6.918 0.938 144 M_TGL_00001 H241 H 0 -0.931 4.814 -0.147 145 M_TGL_00001 H242 H 0 0.389 5.363 -0.749 146 M_TGL_00001 H251 H 0 0.202 3.811 1.528 147 M_TGL_00001 H252 H 0 1.532 4.448 1.048 148 M_TGL_00001 H261 H 0 0.171 2.379 -0.316 149 M_TGL_00001 H262 H 0 1.412 3.086 -0.923 150 M_TGL_00001 H271 H 0 1.505 1.743 1.512 151 M_TGL_00001 H272 H 0 2.735 2.322 0.764 152 M_TGL_00001 H281 H 0 1.270 0.105 -0.142 153 M_TGL_00001 H282 H 0 2.500 0.683 -0.890 154 M_TGL_00001 H283 H 0 2.682 0.004 0.493 155 M_TGL_00001 H291 H 0 -16.483 41.626 0.167 156 M_TGL_00001 H292 H 0 -17.748 40.983 0.792 157 M_TGL_00001 H301 H 0 -16.384 43.136 2.002 158 M_TGL_00001 H302 H 0 -17.705 42.530 2.543 159 M_TGL_00001 H311 H 0 -17.498 43.906 0.152 160 M_TGL_00001 H312 H 0 -18.820 43.308 0.702 161 M_TGL_00001 H321 H 0 -18.723 45.610 1.250 162 M_TGL_00001 H322 H 0 -17.390 45.373 2.007 163 M_TGL_00001 H323 H 0 -18.711 44.775 2.557 164 M_TGL_00001 H331 H 0 -3.333 6.590 2.609 165 M_TGL_00001 H332 H 0 -4.525 6.018 3.420 166 M_TGL_00001 H341 H 0 -3.737 4.984 0.884 167 M_TGL_00001 H342 H 0 -4.925 4.409 1.700 168 M_TGL_00001 H351 H 0 -2.316 4.379 2.589 169 M_TGL_00001 H352 H 0 -3.515 3.734 3.332 170 M_TGL_00001 H361 H 0 -2.296 2.070 2.234 171 M_TGL_00001 H362 H 0 -2.520 2.792 0.880 172 M_TGL_00001 H363 H 0 -3.719 2.147 1.623 173 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TGL_00001 CA1 CA2 SING 1 M_TGL_00001 CA1 OA1 DOUB 2 M_TGL_00001 CA1 OG1 SING 3 M_TGL_00001 CA2 CA3 SING 4 M_TGL_00001 CA2 HA21 SING 5 M_TGL_00001 CA2 HA22 SING 6 M_TGL_00001 CA3 CA4 SING 7 M_TGL_00001 CA3 HA31 SING 8 M_TGL_00001 CA3 HA32 SING 9 M_TGL_00001 CA4 CA5 SING 10 M_TGL_00001 CA4 HA41 SING 11 M_TGL_00001 CA4 HA42 SING 12 M_TGL_00001 CA5 CA6 SING 13 M_TGL_00001 CA5 HA51 SING 14 M_TGL_00001 CA5 HA52 SING 15 M_TGL_00001 CA6 CA7 SING 16 M_TGL_00001 CA6 HA61 SING 17 M_TGL_00001 CA6 HA62 SING 18 M_TGL_00001 CA7 CA8 SING 19 M_TGL_00001 CA7 HA71 SING 20 M_TGL_00001 CA7 HA72 SING 21 M_TGL_00001 CA8 CA9 SING 22 M_TGL_00001 CA8 HA81 SING 23 M_TGL_00001 CA8 HA82 SING 24 M_TGL_00001 CA9 C20 SING 25 M_TGL_00001 CA9 HA91 SING 26 M_TGL_00001 CA9 HA92 SING 27 M_TGL_00001 CB1 CB2 SING 28 M_TGL_00001 CB1 OB1 DOUB 29 M_TGL_00001 CB1 OG2 SING 30 M_TGL_00001 CB2 CB3 SING 31 M_TGL_00001 CB2 HB21 SING 32 M_TGL_00001 CB2 HB22 SING 33 M_TGL_00001 CB3 CB4 SING 34 M_TGL_00001 CB3 HB31 SING 35 M_TGL_00001 CB3 HB32 SING 36 M_TGL_00001 CB4 CB5 SING 37 M_TGL_00001 CB4 HB41 SING 38 M_TGL_00001 CB4 HB42 SING 39 M_TGL_00001 CB5 CB6 SING 40 M_TGL_00001 CB5 HB51 SING 41 M_TGL_00001 CB5 HB52 SING 42 M_TGL_00001 CB6 CB7 SING 43 M_TGL_00001 CB6 HB61 SING 44 M_TGL_00001 CB6 HB62 SING 45 M_TGL_00001 CB7 CB8 SING 46 M_TGL_00001 CB7 HB71 SING 47 M_TGL_00001 CB7 HB72 SING 48 M_TGL_00001 CB8 CB9 SING 49 M_TGL_00001 CB8 HB81 SING 50 M_TGL_00001 CB8 HB82 SING 51 M_TGL_00001 CB9 C10 SING 52 M_TGL_00001 CB9 HB91 SING 53 M_TGL_00001 CB9 HB92 SING 54 M_TGL_00001 C10 C11 SING 55 M_TGL_00001 C10 H101 SING 56 M_TGL_00001 C10 H102 SING 57 M_TGL_00001 C11 C12 SING 58 M_TGL_00001 C11 H111 SING 59 M_TGL_00001 C11 H112 SING 60 M_TGL_00001 C12 C13 SING 61 M_TGL_00001 C12 H121 SING 62 M_TGL_00001 C12 H122 SING 63 M_TGL_00001 C13 C14 SING 64 M_TGL_00001 C13 H131 SING 65 M_TGL_00001 C13 H132 SING 66 M_TGL_00001 C14 C29 SING 67 M_TGL_00001 C14 H141 SING 68 M_TGL_00001 C14 H142 SING 69 M_TGL_00001 OG1 CG1 SING 70 M_TGL_00001 CG1 CG2 SING 71 M_TGL_00001 CG1 HG11 SING 72 M_TGL_00001 CG1 HG12 SING 73 M_TGL_00001 CG2 OG2 SING 74 M_TGL_00001 CG2 CG3 SING 75 M_TGL_00001 CG2 HG2 SING 76 M_TGL_00001 CG3 OG3 SING 77 M_TGL_00001 CG3 HG31 SING 78 M_TGL_00001 CG3 HG32 SING 79 M_TGL_00001 OG3 CC1 SING 80 M_TGL_00001 CC1 CC2 SING 81 M_TGL_00001 CC1 OC1 DOUB 82 M_TGL_00001 CC2 CC3 SING 83 M_TGL_00001 CC2 HC21 SING 84 M_TGL_00001 CC2 HC22 SING 85 M_TGL_00001 CC3 CC4 SING 86 M_TGL_00001 CC3 HC31 SING 87 M_TGL_00001 CC3 HC32 SING 88 M_TGL_00001 CC4 CC5 SING 89 M_TGL_00001 CC4 HC41 SING 90 M_TGL_00001 CC4 HC42 SING 91 M_TGL_00001 CC5 CC6 SING 92 M_TGL_00001 CC5 HC51 SING 93 M_TGL_00001 CC5 HC52 SING 94 M_TGL_00001 CC6 CC7 SING 95 M_TGL_00001 CC6 HC61 SING 96 M_TGL_00001 CC6 HC62 SING 97 M_TGL_00001 CC7 CC8 SING 98 M_TGL_00001 CC7 HC71 SING 99 M_TGL_00001 CC7 HC72 SING 100 M_TGL_00001 CC8 CC9 SING 101 M_TGL_00001 CC8 HC81 SING 102 M_TGL_00001 CC8 HC82 SING 103 M_TGL_00001 CC9 C15 SING 104 M_TGL_00001 CC9 HC91 SING 105 M_TGL_00001 CC9 HC92 SING 106 M_TGL_00001 C15 C16 SING 107 M_TGL_00001 C15 H151 SING 108 M_TGL_00001 C15 H152 SING 109 M_TGL_00001 C16 C17 SING 110 M_TGL_00001 C16 H161 SING 111 M_TGL_00001 C16 H162 SING 112 M_TGL_00001 C17 C18 SING 113 M_TGL_00001 C17 H171 SING 114 M_TGL_00001 C17 H172 SING 115 M_TGL_00001 C18 C19 SING 116 M_TGL_00001 C18 H181 SING 117 M_TGL_00001 C18 H182 SING 118 M_TGL_00001 C19 C33 SING 119 M_TGL_00001 C19 H191 SING 120 M_TGL_00001 C19 H192 SING 121 M_TGL_00001 C20 C21 SING 122 M_TGL_00001 C20 H201 SING 123 M_TGL_00001 C20 H202 SING 124 M_TGL_00001 C21 C22 SING 125 M_TGL_00001 C21 H211 SING 126 M_TGL_00001 C21 H212 SING 127 M_TGL_00001 C22 C23 SING 128 M_TGL_00001 C22 H221 SING 129 M_TGL_00001 C22 H222 SING 130 M_TGL_00001 C23 C24 SING 131 M_TGL_00001 C23 H231 SING 132 M_TGL_00001 C23 H232 SING 133 M_TGL_00001 C24 C25 SING 134 M_TGL_00001 C24 H241 SING 135 M_TGL_00001 C24 H242 SING 136 M_TGL_00001 C25 C26 SING 137 M_TGL_00001 C25 H251 SING 138 M_TGL_00001 C25 H252 SING 139 M_TGL_00001 C26 C27 SING 140 M_TGL_00001 C26 H261 SING 141 M_TGL_00001 C26 H262 SING 142 M_TGL_00001 C27 C28 SING 143 M_TGL_00001 C27 H271 SING 144 M_TGL_00001 C27 H272 SING 145 M_TGL_00001 C28 H281 SING 146 M_TGL_00001 C28 H282 SING 147 M_TGL_00001 C28 H283 SING 148 M_TGL_00001 C29 C30 SING 149 M_TGL_00001 C29 H291 SING 150 M_TGL_00001 C29 H292 SING 151 M_TGL_00001 C30 C31 SING 152 M_TGL_00001 C30 H301 SING 153 M_TGL_00001 C30 H302 SING 154 M_TGL_00001 C31 C32 SING 155 M_TGL_00001 C31 H311 SING 156 M_TGL_00001 C31 H312 SING 157 M_TGL_00001 C32 H321 SING 158 M_TGL_00001 C32 H322 SING 159 M_TGL_00001 C32 H323 SING 160 M_TGL_00001 C33 C34 SING 161 M_TGL_00001 C33 H331 SING 162 M_TGL_00001 C33 H332 SING 163 M_TGL_00001 C34 C35 SING 164 M_TGL_00001 C34 H341 SING 165 M_TGL_00001 C34 H342 SING 166 M_TGL_00001 C35 C36 SING 167 M_TGL_00001 C35 H351 SING 168 M_TGL_00001 C35 H352 SING 169 M_TGL_00001 C36 H361 SING 170 M_TGL_00001 C36 H362 SING 171 M_TGL_00001 C36 H363 SING 172 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TGL_00001 SMILES 'CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC' M_TGL_00001 SMILES_CANONICAL 'CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC' M_TGL_00001 InChI ;InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3 ; M_TGL_00001 InChIKey DCXXMTOCNZCJGO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TGL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TH8_00001 # _pdbx_chem_comp_model.id M_TH8_00001 _pdbx_chem_comp_model.comp_id TH8 # _pdbx_chem_comp_model_reference.model_id M_TH8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CABCIR01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TH8_00001 experiment_temperature 295.0 M_TH8_00001 publication_doi 10.1107/S0108270187091121 M_TH8_00001 r_factor 4.4 M_TH8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TH8_00001 C1 C 0 0.658 0.290 -1.534 1 M_TH8_00001 CL1 CL 0 -0.212 1.370 -2.665 2 M_TH8_00001 CL2 CL 0 2.405 0.582 -1.657 3 M_TH8_00001 C2 C 0 0.131 0.518 -0.113 4 M_TH8_00001 O2 O 0 -0.618 -0.328 0.345 5 M_TH8_00001 N2 N 0 0.527 1.630 0.501 6 M_TH8_00001 C3 C 0 0.046 1.998 1.829 7 M_TH8_00001 C4 C 0 -0.364 3.468 1.820 8 M_TH8_00001 O4 O 0 -1.448 3.694 0.936 9 M_TH8_00001 C5 C 0 1.076 1.687 2.913 10 M_TH8_00001 O5 O 0 2.228 2.504 2.692 11 M_TH8_00001 C6 C 0 1.389 0.208 2.906 12 M_TH8_00001 C7 C 0 0.486 -0.693 3.464 13 M_TH8_00001 C8 C 0 0.698 -2.070 3.374 14 M_TH8_00001 C9 C 0 1.834 -2.521 2.729 15 M_TH8_00001 O9A O 0 3.434 -4.467 2.046 16 M_TH8_00001 O9B O 0 1.731 -4.929 3.741 17 M_TH8_00001 C10 C 0 2.751 -1.644 2.171 18 M_TH8_00001 C11 C 0 2.517 -0.271 2.264 19 M_TH8_00001 C12 C 0 0.965 -4.720 1.274 20 M_TH8_00001 S12 S 0 2.101 -4.255 2.530 21 M_TH8_00001 H1 H 0 0.468 -0.613 -1.855 22 M_TH8_00001 H2 H 0 1.093 2.161 0.121 23 M_TH8_00001 H3 H 0 -0.734 1.471 2.028 24 M_TH8_00001 H41C H 0 -0.624 3.647 2.635 25 M_TH8_00001 H42C H 0 0.387 4.137 1.456 26 M_TH8_00001 H5 H 0 0.659 2.023 3.814 27 M_TH8_00001 H4 H 0 -1.960 3.371 1.508 28 M_TH8_00001 HA H 0 2.740 2.482 3.329 29 M_TH8_00001 H7 H 0 -0.254 -0.322 3.814 30 M_TH8_00001 H11 H 0 3.099 0.291 1.786 31 M_TH8_00001 H8 H 0 0.058 -2.636 3.814 32 M_TH8_00001 H10 H 0 3.526 -2.023 1.768 33 M_TH8_00001 H121 H 0 1.191 -5.608 1.040 34 M_TH8_00001 H122 H 0 1.046 -4.122 0.503 35 M_TH8_00001 H123 H 0 0.162 -4.628 1.612 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TH8_00001 C1 CL1 SING 1 M_TH8_00001 C1 CL2 SING 2 M_TH8_00001 C1 C2 SING 3 M_TH8_00001 C2 O2 DOUB 4 M_TH8_00001 C2 N2 SING 5 M_TH8_00001 N2 C3 SING 6 M_TH8_00001 C3 C4 SING 7 M_TH8_00001 C3 C5 SING 8 M_TH8_00001 C4 O4 SING 9 M_TH8_00001 C5 O5 SING 10 M_TH8_00001 C5 C6 SING 11 M_TH8_00001 C6 C7 SING 12 M_TH8_00001 C6 C11 DOUB 13 M_TH8_00001 C7 C8 DOUB 14 M_TH8_00001 C8 C9 SING 15 M_TH8_00001 C9 C10 DOUB 16 M_TH8_00001 C9 S12 SING 17 M_TH8_00001 O9A S12 DOUB 18 M_TH8_00001 O9B S12 DOUB 19 M_TH8_00001 C10 C11 SING 20 M_TH8_00001 C12 S12 SING 21 M_TH8_00001 C1 H1 SING 22 M_TH8_00001 N2 H2 SING 23 M_TH8_00001 C3 H3 SING 24 M_TH8_00001 C4 H41C SING 25 M_TH8_00001 C4 H42C SING 26 M_TH8_00001 C5 H5 SING 27 M_TH8_00001 O4 H4 SING 28 M_TH8_00001 O5 HA SING 29 M_TH8_00001 C7 H7 SING 30 M_TH8_00001 C11 H11 SING 31 M_TH8_00001 C8 H8 SING 32 M_TH8_00001 C10 H10 SING 33 M_TH8_00001 C12 H121 SING 34 M_TH8_00001 C12 H122 SING 35 M_TH8_00001 C12 H123 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TH8_00001 SMILES 'CS(=O)(=O)c1ccc(cc1)C(C(CO)NC(=O)C(Cl)Cl)O' M_TH8_00001 SMILES_CANONICAL 'CS(=O)(=O)c1ccc(cc1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O' M_TH8_00001 InChI ;InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1 ; M_TH8_00001 InChIKey OTVAEFIXJLOWRX-NXEZZACHSA-N # _pdbx_chem_comp_model_audit.model_id M_TH8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_THI_00001 # _pdbx_chem_comp_model.id M_THI_00001 _pdbx_chem_comp_model.comp_id THI # _pdbx_chem_comp_model_reference.model_id M_THI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAGYOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_THI_00001 experiment_temperature 295.0 M_THI_00001 publication_doi 10.1021/jm00058a009 M_THI_00001 r_factor 4.7 M_THI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_THI_00001 S1 S 0 1.119 2.346 7.867 1 M_THI_00001 C2 C 0 0.240 1.461 9.134 2 M_THI_00001 C3 C 0 0.816 0.054 9.285 3 M_THI_00001 N4 N 0 1.923 -0.074 8.359 4 M_THI_00001 C5 C 0 3.229 -0.264 8.778 5 M_THI_00001 O5 O 0 3.541 -0.812 9.820 6 M_THI_00001 C6 C 0 4.090 0.319 7.732 7 M_THI_00001 C7 C 0 5.474 0.299 7.625 8 M_THI_00001 C8 C 0 6.037 0.938 6.548 9 M_THI_00001 C9 C 0 5.253 1.584 5.597 10 M_THI_00001 C10 C 0 3.866 1.593 5.702 11 M_THI_00001 C11 C 0 3.298 0.963 6.794 12 M_THI_00001 C12 C 0 1.837 0.786 7.184 13 M_THI_00001 "C1'" C 0 0.970 0.208 6.069 14 M_THI_00001 "C2'" C 0 0.619 1.012 4.994 15 M_THI_00001 "C3'" C 0 -0.142 0.492 3.948 16 M_THI_00001 "C4'" C 0 -0.585 -0.808 4.004 17 M_THI_00001 "C5'" C 0 -0.244 -1.602 5.075 18 M_THI_00001 "C6'" C 0 0.547 -1.103 6.099 19 M_THI_00001 H21 H 0 0.327 1.931 9.967 20 M_THI_00001 H22 H 0 -0.687 1.402 8.894 21 M_THI_00001 H31 H 0 1.125 -0.078 10.184 22 M_THI_00001 H32 H 0 0.141 -0.598 9.080 23 M_THI_00001 H7 H 0 6.018 -0.147 8.278 24 M_THI_00001 H8 H 0 6.991 0.939 6.450 25 M_THI_00001 H9 H 0 5.675 2.032 4.859 26 M_THI_00001 H10 H 0 3.321 2.022 5.038 27 M_THI_00001 "H2'" H 0 0.900 1.929 4.971 28 M_THI_00001 "H3'" H 0 -0.356 1.040 3.190 29 M_THI_00001 "H4'" H 0 -1.131 -1.161 3.297 30 M_THI_00001 "H5'" H 0 -0.558 -2.508 5.113 31 M_THI_00001 "H6'" H 0 0.800 -1.672 6.831 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_THI_00001 S1 C2 SING 1 M_THI_00001 S1 C12 SING 2 M_THI_00001 C2 C3 SING 3 M_THI_00001 C2 H21 SING 4 M_THI_00001 C2 H22 SING 5 M_THI_00001 C3 N4 SING 6 M_THI_00001 C3 H31 SING 7 M_THI_00001 C3 H32 SING 8 M_THI_00001 N4 C5 SING 9 M_THI_00001 N4 C12 SING 10 M_THI_00001 C5 O5 DOUB 11 M_THI_00001 C5 C6 SING 12 M_THI_00001 C6 C7 DOUB 13 M_THI_00001 C6 C11 SING 14 M_THI_00001 C7 C8 SING 15 M_THI_00001 C7 H7 SING 16 M_THI_00001 C8 C9 DOUB 17 M_THI_00001 C8 H8 SING 18 M_THI_00001 C9 C10 SING 19 M_THI_00001 C9 H9 SING 20 M_THI_00001 C10 C11 DOUB 21 M_THI_00001 C10 H10 SING 22 M_THI_00001 C11 C12 SING 23 M_THI_00001 C12 "C1'" SING 24 M_THI_00001 "C1'" "C2'" DOUB 25 M_THI_00001 "C1'" "C6'" SING 26 M_THI_00001 "C2'" "C3'" SING 27 M_THI_00001 "C2'" "H2'" SING 28 M_THI_00001 "C3'" "C4'" DOUB 29 M_THI_00001 "C3'" "H3'" SING 30 M_THI_00001 "C4'" "C5'" SING 31 M_THI_00001 "C4'" "H4'" SING 32 M_THI_00001 "C5'" "C6'" DOUB 33 M_THI_00001 "C5'" "H5'" SING 34 M_THI_00001 "C6'" "H6'" SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_THI_00001 SMILES 'c1ccc(cc1)C23c4ccccc4C(=O)N2CCS3' M_THI_00001 SMILES_CANONICAL 'c1ccc(cc1)[C@]23c4ccccc4C(=O)N2CCS3' M_THI_00001 InChI ;InChI=1S/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/m0/s1 ; M_THI_00001 InChIKey CTGFADZNCCTVMP-INIZCTEOSA-N # _pdbx_chem_comp_model_audit.model_id M_THI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_THJ_00001 # _pdbx_chem_comp_model.id M_THJ_00001 _pdbx_chem_comp_model.comp_id THJ # _pdbx_chem_comp_model_reference.model_id M_THJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XIGSIR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_THJ_00001 experiment_temperature 294.0 M_THJ_00001 publication_doi 10.1016/j.saa.2012.09.103 M_THJ_00001 r_factor 1.84 M_THJ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_THJ_00001 S1 S 0 4.768 10.005 4.584 1 M_THJ_00001 O1 O 0 3.929 9.444 5.648 2 M_THJ_00001 O2 O 0 4.645 9.186 3.388 3 M_THJ_00001 O3 O -1 4.306 11.370 4.280 4 M_THJ_00001 S2 S -1 6.646 10.083 5.208 5 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_THJ_00001 S1 O1 DOUB 1 M_THJ_00001 S1 O2 DOUB 2 M_THJ_00001 S1 O3 SING 3 M_THJ_00001 S1 S2 SING 4 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_THJ_00001 SMILES '[O-]S(=O)(=O)[S-]' M_THJ_00001 SMILES_CANONICAL '[O-]S(=O)(=O)[S-]' M_THJ_00001 InChI 'InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2' M_THJ_00001 InChIKey DHCDFWKWKRSZHF-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_THJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_THM_00001 # _pdbx_chem_comp_model.id M_THM_00001 _pdbx_chem_comp_model.comp_id THM # _pdbx_chem_comp_model_reference.model_id M_THM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code THYDIN04 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_THM_00001 experiment_temperature 20.0 M_THM_00001 publication_doi 10.1107/S0108768108005776 M_THM_00001 r_factor 1.6 M_THM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_THM_00001 "O5'" O 0 0.389 4.094 7.856 1 M_THM_00001 "C5'" C 0 0.583 5.521 7.935 2 M_THM_00001 "C4'" C 0 -0.726 6.158 8.415 3 M_THM_00001 "O4'" O 0 -1.160 5.556 9.672 4 M_THM_00001 "C3'" C 0 -0.607 7.669 8.715 5 M_THM_00001 "O3'" O 0 -1.939 8.226 8.621 6 M_THM_00001 "C2'" C 0 -0.116 7.651 10.170 7 M_THM_00001 "C1'" C 0 -0.891 6.445 10.757 8 M_THM_00001 N1 N 0 -0.146 5.706 11.809 9 M_THM_00001 C2 C 0 -0.461 5.987 13.135 10 M_THM_00001 O2 O 0 -1.327 6.808 13.469 11 M_THM_00001 N3 N 0 0.275 5.268 14.066 12 M_THM_00001 C4 C 0 1.280 4.337 13.806 13 M_THM_00001 O4 O 0 1.877 3.792 14.755 14 M_THM_00001 C5 C 0 1.549 4.065 12.397 15 M_THM_00001 C5M C 0 2.583 3.020 12.021 16 M_THM_00001 C6 C 0 0.828 4.768 11.473 17 M_THM_00001 "HO5'" H 0 1.213 3.614 7.973 18 M_THM_00001 "H5'1" H 0 1.408 5.792 8.604 19 M_THM_00001 "H5'2" H 0 0.805 5.944 6.949 20 M_THM_00001 "H4'" H 0 -1.505 5.935 7.674 21 M_THM_00001 "H3'" H 0 0.089 8.188 8.042 22 M_THM_00001 "HO3'" H 0 -1.952 9.104 9.010 23 M_THM_00001 "H2'1" H 0 0.957 7.442 10.188 24 M_THM_00001 "H2'2" H 0 -0.284 8.573 10.734 25 M_THM_00001 "H1'" H 0 -1.832 6.731 11.240 26 M_THM_00001 HN3 H 0 0.024 5.405 15.036 27 M_THM_00001 HM51 H 0 3.493 3.118 12.613 28 M_THM_00001 HM52 H 0 2.241 1.997 12.190 29 M_THM_00001 HM53 H 0 2.878 3.112 10.974 30 M_THM_00001 H6 H 0 0.922 4.605 10.406 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_THM_00001 "O5'" "C5'" SING 1 M_THM_00001 "O5'" "HO5'" SING 2 M_THM_00001 "C5'" "C4'" SING 3 M_THM_00001 "C5'" "H5'1" SING 4 M_THM_00001 "C5'" "H5'2" SING 5 M_THM_00001 "C4'" "O4'" SING 6 M_THM_00001 "C4'" "C3'" SING 7 M_THM_00001 "C4'" "H4'" SING 8 M_THM_00001 "O4'" "C1'" SING 9 M_THM_00001 "C3'" "O3'" SING 10 M_THM_00001 "C3'" "C2'" SING 11 M_THM_00001 "C3'" "H3'" SING 12 M_THM_00001 "O3'" "HO3'" SING 13 M_THM_00001 "C2'" "C1'" SING 14 M_THM_00001 "C2'" "H2'1" SING 15 M_THM_00001 "C2'" "H2'2" SING 16 M_THM_00001 "C1'" N1 SING 17 M_THM_00001 "C1'" "H1'" SING 18 M_THM_00001 N1 C2 SING 19 M_THM_00001 N1 C6 SING 20 M_THM_00001 C2 O2 DOUB 21 M_THM_00001 C2 N3 SING 22 M_THM_00001 N3 C4 SING 23 M_THM_00001 N3 HN3 SING 24 M_THM_00001 C4 O4 DOUB 25 M_THM_00001 C4 C5 SING 26 M_THM_00001 C5 C5M SING 27 M_THM_00001 C5 C6 DOUB 28 M_THM_00001 C5M HM51 SING 29 M_THM_00001 C5M HM52 SING 30 M_THM_00001 C5M HM53 SING 31 M_THM_00001 C6 H6 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_THM_00001 SMILES 'Cc1cn(c(=O)[nH]c1=O)C2CC(C(O2)CO)O' M_THM_00001 SMILES_CANONICAL 'Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O' M_THM_00001 InChI ;InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 ; M_THM_00001 InChIKey IQFYYKKMVGJFEH-XLPZGREQSA-N # _pdbx_chem_comp_model_audit.model_id M_THM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TIM_00001 # _pdbx_chem_comp_model.id M_TIM_00001 _pdbx_chem_comp_model.comp_id TIM # _pdbx_chem_comp_model_reference.model_id M_TIM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEYFEY10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TIM_00001 experiment_temperature 295.0 M_TIM_00001 publication_doi '10.1016/S0957-4166(00)80179-2' M_TIM_00001 r_factor 6.0 M_TIM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TIM_00001 C5 C 0 5.629 4.329 4.258 1 M_TIM_00001 C6 C 0 6.472 5.303 5.024 2 M_TIM_00001 O1 O 0 7.203 6.167 4.180 3 M_TIM_00001 C2 C 0 8.059 5.393 3.376 4 M_TIM_00001 C3 C 0 7.312 4.425 2.506 5 M_TIM_00001 N4 N 0 6.451 3.557 3.320 6 M_TIM_00001 C7 C 0 5.769 2.547 2.655 7 M_TIM_00001 N8 N 0 4.515 2.263 2.922 8 M_TIM_00001 S9 S 0 4.065 1.002 1.949 9 M_TIM_00001 N10 N 0 5.482 0.831 1.120 10 M_TIM_00001 C11 C 0 6.318 1.694 1.625 11 M_TIM_00001 O12 O 0 7.605 1.772 1.245 12 M_TIM_00001 C13 C 0 7.964 1.045 0.062 13 M_TIM_00001 C14 C 0 9.453 1.268 -0.154 14 M_TIM_00001 O15 O 0 10.167 0.366 0.682 15 M_TIM_00001 C16 C 0 9.809 1.077 -1.618 16 M_TIM_00001 N17 N 0 11.130 1.643 -1.916 17 M_TIM_00001 C18 C 0 11.504 1.660 -3.362 18 M_TIM_00001 C19 C 0 10.454 2.380 -4.224 19 M_TIM_00001 C20 C 0 11.688 0.237 -3.830 20 M_TIM_00001 C21 C 0 12.839 2.417 -3.438 21 M_TIM_00001 H5 H 0 5.214 3.682 4.886 22 M_TIM_00001 H5A H 0 4.914 4.830 3.758 23 M_TIM_00001 H6 H 0 7.141 4.786 5.563 24 M_TIM_00001 H6A H 0 5.884 5.845 5.631 25 M_TIM_00001 H2 H 0 8.682 4.875 3.972 26 M_TIM_00001 H2A H 0 8.603 6.004 2.799 27 M_TIM_00001 H3 H 0 7.949 3.867 1.986 28 M_TIM_00001 H3A H 0 6.733 4.939 1.873 29 M_TIM_00001 H13 H 0 7.800 0.070 0.203 30 M_TIM_00001 H13A H 0 7.432 1.359 -0.734 31 M_TIM_00001 H14 H 0 9.586 2.208 0.079 32 M_TIM_00001 HO15 H 0 10.666 0.793 1.046 33 M_TIM_00001 H16 H 0 9.857 0.096 -1.794 34 M_TIM_00001 H16A H 0 9.108 1.487 -2.201 35 M_TIM_00001 HN17 H 0 11.287 2.481 -1.488 36 M_TIM_00001 H19 H 0 10.757 2.438 -5.168 37 M_TIM_00001 H19A H 0 10.313 3.299 -3.859 38 M_TIM_00001 H19B H 0 9.592 1.876 -4.187 39 M_TIM_00001 H20 H 0 12.376 -0.198 -3.261 40 M_TIM_00001 H20A H 0 10.825 -0.262 -3.747 41 M_TIM_00001 H20B H 0 11.980 0.223 -4.785 42 M_TIM_00001 H21 H 0 13.198 2.418 -4.378 43 M_TIM_00001 H21A H 0 13.495 1.978 -2.832 44 M_TIM_00001 H21B H 0 12.698 3.356 -3.137 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TIM_00001 C5 C6 SING 1 M_TIM_00001 C5 N4 SING 2 M_TIM_00001 C5 H5 SING 3 M_TIM_00001 C5 H5A SING 4 M_TIM_00001 C6 O1 SING 5 M_TIM_00001 C6 H6 SING 6 M_TIM_00001 C6 H6A SING 7 M_TIM_00001 O1 C2 SING 8 M_TIM_00001 C2 C3 SING 9 M_TIM_00001 C2 H2 SING 10 M_TIM_00001 C2 H2A SING 11 M_TIM_00001 C3 N4 SING 12 M_TIM_00001 C3 H3 SING 13 M_TIM_00001 C3 H3A SING 14 M_TIM_00001 N4 C7 SING 15 M_TIM_00001 C7 N8 DOUB 16 M_TIM_00001 C7 C11 SING 17 M_TIM_00001 N8 S9 SING 18 M_TIM_00001 S9 N10 SING 19 M_TIM_00001 N10 C11 DOUB 20 M_TIM_00001 C11 O12 SING 21 M_TIM_00001 O12 C13 SING 22 M_TIM_00001 C13 C14 SING 23 M_TIM_00001 C13 H13 SING 24 M_TIM_00001 C13 H13A SING 25 M_TIM_00001 C14 O15 SING 26 M_TIM_00001 C14 C16 SING 27 M_TIM_00001 C14 H14 SING 28 M_TIM_00001 O15 HO15 SING 29 M_TIM_00001 C16 N17 SING 30 M_TIM_00001 C16 H16 SING 31 M_TIM_00001 C16 H16A SING 32 M_TIM_00001 N17 C18 SING 33 M_TIM_00001 N17 HN17 SING 34 M_TIM_00001 C18 C19 SING 35 M_TIM_00001 C18 C20 SING 36 M_TIM_00001 C18 C21 SING 37 M_TIM_00001 C19 H19 SING 38 M_TIM_00001 C19 H19A SING 39 M_TIM_00001 C19 H19B SING 40 M_TIM_00001 C20 H20 SING 41 M_TIM_00001 C20 H20A SING 42 M_TIM_00001 C20 H20B SING 43 M_TIM_00001 C21 H21 SING 44 M_TIM_00001 C21 H21A SING 45 M_TIM_00001 C21 H21B SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TIM_00001 SMILES 'CC(C)(C)NCC(COc1c(nsn1)N2CCOCC2)O' M_TIM_00001 SMILES_CANONICAL 'CC(C)(C)NC[C@@H](COc1c(nsn1)N2CCOCC2)O' M_TIM_00001 InChI ;InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 ; M_TIM_00001 InChIKey BLJRIMJGRPQVNF-JTQLQIEISA-N # _pdbx_chem_comp_model_audit.model_id M_TIM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TLA_00001 # _pdbx_chem_comp_model.id M_TLA_00001 _pdbx_chem_comp_model.comp_id TLA # _pdbx_chem_comp_model_reference.model_id M_TLA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FINTAZ02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TLA_00001 experiment_temperature 83.0 M_TLA_00001 publication_doi 10.1038/srep02249 M_TLA_00001 r_factor 2.3 M_TLA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TLA_00001 O1 O 0 6.866 5.328 18.805 1 M_TLA_00001 O11 O 0 6.558 7.218 17.649 2 M_TLA_00001 C1 C 0 6.488 5.902 17.810 3 M_TLA_00001 C2 C 0 5.836 5.228 16.622 4 M_TLA_00001 O2 O 0 5.928 3.819 16.703 5 M_TLA_00001 C3 C 0 6.461 5.704 15.311 6 M_TLA_00001 O3 O 0 7.845 5.377 15.301 7 M_TLA_00001 C4 C 0 5.743 5.082 14.126 8 M_TLA_00001 O4 O 0 6.281 4.397 13.282 9 M_TLA_00001 O41 O 0 4.466 5.414 14.106 10 M_TLA_00001 H11 H 0 6.883 7.508 18.251 11 M_TLA_00001 H2 H 0 4.888 5.468 16.616 12 M_TLA_00001 HA H 0 5.162 3.580 16.937 13 M_TLA_00001 H3 H 0 6.360 6.675 15.265 14 M_TLA_00001 HB H 0 8.140 5.957 14.845 15 M_TLA_00001 H41 H 0 4.151 5.015 13.448 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TLA_00001 O1 C1 DOUB 1 M_TLA_00001 O11 C1 SING 2 M_TLA_00001 O11 H11 SING 3 M_TLA_00001 C1 C2 SING 4 M_TLA_00001 C2 O2 SING 5 M_TLA_00001 C2 C3 SING 6 M_TLA_00001 C2 H2 SING 7 M_TLA_00001 O2 HA SING 8 M_TLA_00001 C3 O3 SING 9 M_TLA_00001 C3 C4 SING 10 M_TLA_00001 C3 H3 SING 11 M_TLA_00001 O3 HB SING 12 M_TLA_00001 C4 O4 DOUB 13 M_TLA_00001 C4 O41 SING 14 M_TLA_00001 O41 H41 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TLA_00001 SMILES 'C(C(C(=O)O)O)(C(=O)O)O' M_TLA_00001 SMILES_CANONICAL '[C@@H]([C@H](C(=O)O)O)(C(=O)O)O' M_TLA_00001 InChI 'InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1' M_TLA_00001 InChIKey FEWJPZIEWOKRBE-JCYAYHJZSA-N # _pdbx_chem_comp_model_audit.model_id M_TLA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TLF_00001 # _pdbx_chem_comp_model.id M_TLF_00001 _pdbx_chem_comp_model.comp_id TLF # _pdbx_chem_comp_model_reference.model_id M_TLF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EXAQIE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TLF_00001 experiment_temperature 295.0 M_TLF_00001 publication_doi 10.1021/cg200429j M_TLF_00001 r_factor 1.1 M_TLF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TLF_00001 C4 C 0 2.006 8.739 0.353 1 M_TLF_00001 C5 C 0 1.800 9.850 1.190 2 M_TLF_00001 C6 C 0 2.102 9.760 2.544 3 M_TLF_00001 C8 C 0 2.138 12.171 3.236 4 M_TLF_00001 C9 C 0 2.785 12.650 2.077 5 M_TLF_00001 C10 C 0 2.973 14.010 1.869 6 M_TLF_00001 C11 C 0 2.568 14.951 2.825 7 M_TLF_00001 C12 C 0 1.992 14.502 3.983 8 M_TLF_00001 C13 C 0 1.713 13.120 4.195 9 M_TLF_00001 C14 C 0 1.102 12.698 5.487 10 M_TLF_00001 O16 O 0 0.768 13.674 6.287 11 M_TLF_00001 O15 O 0 0.920 11.518 5.807 12 M_TLF_00001 N7 N 0 1.894 10.861 3.437 13 M_TLF_00001 C1 C 0 2.736 8.605 3.070 14 M_TLF_00001 C17 C 0 3.163 8.510 4.559 15 M_TLF_00001 C2 C 0 2.937 7.532 2.188 16 M_TLF_00001 CL CL 0 3.639 6.068 2.791 17 M_TLF_00001 C3 C 0 2.610 7.583 0.852 18 M_TLF_00001 H1 H 0 1.753 8.809 -0.572 19 M_TLF_00001 H2 H 0 1.375 10.650 0.823 20 M_TLF_00001 H3 H 0 3.029 12.055 1.396 21 M_TLF_00001 H4 H 0 3.382 14.311 1.070 22 M_TLF_00001 H5 H 0 2.706 15.864 2.687 23 M_TLF_00001 H6 H 0 1.697 15.101 4.670 24 M_TLF_00001 H7 H 0 0.396 13.323 7.051 25 M_TLF_00001 H8 H 0 1.596 10.656 4.213 26 M_TLF_00001 H9 H 0 2.402 8.632 5.186 27 M_TLF_00001 H10 H 0 3.813 9.150 4.775 28 M_TLF_00001 H11 H 0 3.499 7.667 4.725 29 M_TLF_00001 H12 H 0 2.786 6.780 0.255 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TLF_00001 CL C2 SING 1 M_TLF_00001 C2 C3 DOUB 2 M_TLF_00001 C2 C1 SING 3 M_TLF_00001 C3 C4 SING 4 M_TLF_00001 C1 C17 SING 5 M_TLF_00001 C1 C6 DOUB 6 M_TLF_00001 C4 C5 DOUB 7 M_TLF_00001 C6 C5 SING 8 M_TLF_00001 C6 N7 SING 9 M_TLF_00001 N7 C8 SING 10 M_TLF_00001 C8 C9 DOUB 11 M_TLF_00001 C8 C13 SING 12 M_TLF_00001 C9 C10 SING 13 M_TLF_00001 O15 C14 DOUB 14 M_TLF_00001 O16 C14 SING 15 M_TLF_00001 C14 C13 SING 16 M_TLF_00001 C13 C12 DOUB 17 M_TLF_00001 C10 C11 DOUB 18 M_TLF_00001 C12 C11 SING 19 M_TLF_00001 C4 H1 SING 20 M_TLF_00001 C5 H2 SING 21 M_TLF_00001 C9 H3 SING 22 M_TLF_00001 C10 H4 SING 23 M_TLF_00001 C11 H5 SING 24 M_TLF_00001 C12 H6 SING 25 M_TLF_00001 O16 H7 SING 26 M_TLF_00001 N7 H8 SING 27 M_TLF_00001 C17 H9 SING 28 M_TLF_00001 C17 H10 SING 29 M_TLF_00001 C17 H11 SING 30 M_TLF_00001 C3 H12 SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TLF_00001 SMILES 'Cc1c(cccc1Cl)Nc2ccccc2C(=O)O' M_TLF_00001 SMILES_CANONICAL 'Cc1c(cccc1Cl)Nc2ccccc2C(=O)O' M_TLF_00001 InChI ;InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18) ; M_TLF_00001 InChIKey YEZNLOUZAIOMLT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TLF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TLM_00001 # _pdbx_chem_comp_model.id M_TLM_00001 _pdbx_chem_comp_model.comp_id TLM # _pdbx_chem_comp_model_reference.model_id M_TLM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIHKIM # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TLM_00001 experiment_temperature 295.0 M_TLM_00001 publication_doi 10.1107/S0108270188014799 M_TLM_00001 r_factor 2.5 M_TLM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TLM_00001 S1 S 0 4.412 1.695 7.722 1 M_TLM_00001 C1 C 0 4.316 3.466 7.754 2 M_TLM_00001 C2 C 0 4.210 4.015 6.427 3 M_TLM_00001 C3 C 0 4.260 3.079 5.475 4 M_TLM_00001 C4 C 0 4.345 1.623 5.865 5 M_TLM_00001 C5 C 0 5.541 0.846 5.380 6 M_TLM_00001 C6 C 0 6.777 1.246 5.076 7 M_TLM_00001 C7 C 0 7.752 0.200 4.711 8 M_TLM_00001 C8 C 0 9.038 0.380 4.474 9 M_TLM_00001 O1 O 0 4.346 4.093 8.806 10 M_TLM_00001 C9 C 0 4.118 5.487 6.200 11 M_TLM_00001 O2 O 0 4.200 3.396 4.177 12 M_TLM_00001 C10 C 0 3.048 0.920 5.442 13 M_TLM_00001 C11 C 0 7.251 2.656 5.068 14 M_TLM_00001 H51 H 0 5.344 -0.145 5.407 15 M_TLM_00001 H71 H 0 7.384 -0.742 4.609 16 M_TLM_00001 H81 H 0 9.649 -0.367 4.310 17 M_TLM_00001 H82 H 0 9.443 1.237 4.450 18 M_TLM_00001 H91 H 0 4.872 6.015 6.525 19 M_TLM_00001 H92 H 0 3.758 5.691 5.268 20 M_TLM_00001 H93 H 0 3.325 5.895 6.625 21 M_TLM_00001 HO2 H 0 4.339 2.756 3.751 22 M_TLM_00001 H101 H 0 3.054 -0.017 5.787 23 M_TLM_00001 H102 H 0 2.990 0.930 4.410 24 M_TLM_00001 H103 H 0 2.212 1.459 5.727 25 M_TLM_00001 H111 H 0 8.103 2.722 5.427 26 M_TLM_00001 H112 H 0 7.172 3.020 4.210 27 M_TLM_00001 H113 H 0 6.551 3.344 5.427 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TLM_00001 S1 C1 SING 1 M_TLM_00001 S1 C4 SING 2 M_TLM_00001 C1 C2 SING 3 M_TLM_00001 C1 O1 DOUB 4 M_TLM_00001 C2 C3 DOUB 5 M_TLM_00001 C2 C9 SING 6 M_TLM_00001 C3 C4 SING 7 M_TLM_00001 C3 O2 SING 8 M_TLM_00001 C4 C5 SING 9 M_TLM_00001 C4 C10 SING 10 M_TLM_00001 C5 C6 DOUB 11 M_TLM_00001 C5 H51 SING 12 M_TLM_00001 C6 C7 SING 13 M_TLM_00001 C6 C11 SING 14 M_TLM_00001 C7 C8 DOUB 15 M_TLM_00001 C7 H71 SING 16 M_TLM_00001 C8 H81 SING 17 M_TLM_00001 C8 H82 SING 18 M_TLM_00001 C9 H91 SING 19 M_TLM_00001 C9 H92 SING 20 M_TLM_00001 C9 H93 SING 21 M_TLM_00001 O2 HO2 SING 22 M_TLM_00001 C10 H101 SING 23 M_TLM_00001 C10 H102 SING 24 M_TLM_00001 C10 H103 SING 25 M_TLM_00001 C11 H111 SING 26 M_TLM_00001 C11 H112 SING 27 M_TLM_00001 C11 H113 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TLM_00001 SMILES 'CC1=C(C(SC1=O)(C)C=C(C)C=C)O' M_TLM_00001 SMILES_CANONICAL 'CC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O' M_TLM_00001 InChI ;InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1 ; M_TLM_00001 InChIKey SYQNUQSGEWNWKV-XUIVZRPNSA-N # _pdbx_chem_comp_model_audit.model_id M_TLM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TLS_00001 # _pdbx_chem_comp_model.id M_TLS_00001 _pdbx_chem_comp_model.comp_id TLS # _pdbx_chem_comp_model_reference.model_id M_TLS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XUYHOO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TLS_00001 experiment_temperature 298.0 M_TLS_00001 publication_doi '10.1002/1520-6017(200011)89:11<1465::AID-JPS9>3.0.CO;2-C' M_TLS_00001 r_factor 18.21 M_TLS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TLS_00001 C1 C 0 4.163 5.231 3.432 1 M_TLS_00001 N2 N 0 3.424 6.374 3.095 2 M_TLS_00001 C3 C 0 3.392 4.188 2.904 3 M_TLS_00001 C4 C 0 5.360 4.948 4.101 4 M_TLS_00001 C5 C 0 2.315 5.995 2.425 5 M_TLS_00001 C6 C 0 3.768 7.698 3.398 6 M_TLS_00001 N7 N 0 2.247 4.704 2.284 7 M_TLS_00001 C8 C 0 3.818 2.861 3.046 8 M_TLS_00001 C9 C 0 5.787 3.622 4.242 9 M_TLS_00001 C10 C 0 1.310 6.991 1.923 10 M_TLS_00001 C11 C 0 5.172 7.968 2.942 11 M_TLS_00001 C12 C 0 5.016 2.578 3.715 12 M_TLS_00001 C13 C 0 2.992 1.743 2.481 13 M_TLS_00001 C14 C 0 7.044 3.324 4.945 14 M_TLS_00001 C15 C 0 -0.113 6.449 2.158 15 M_TLS_00001 C16 C 0 6.041 8.708 3.754 16 M_TLS_00001 C17 C 0 5.612 7.479 1.705 17 M_TLS_00001 N18 N 0 7.225 2.177 5.635 18 M_TLS_00001 N19 N 0 8.094 4.090 4.990 19 M_TLS_00001 C20 C 0 -0.880 7.406 3.091 20 M_TLS_00001 C21 C 0 7.352 8.959 3.329 21 M_TLS_00001 C22 C 0 6.923 7.731 1.280 22 M_TLS_00001 C23 C 0 8.510 2.177 6.192 23 M_TLS_00001 C24 C 0 6.340 1.049 5.855 24 M_TLS_00001 C25 C 0 9.040 3.402 5.767 25 M_TLS_00001 C26 C 0 7.792 8.471 2.092 26 M_TLS_00001 C27 C 0 9.282 1.318 6.984 27 M_TLS_00001 C28 C 0 10.341 3.768 6.135 28 M_TLS_00001 C29 C 0 9.102 8.723 1.666 29 M_TLS_00001 C30 C 0 10.583 1.683 7.352 30 M_TLS_00001 C31 C 0 11.113 2.908 6.927 31 M_TLS_00001 C32 C 0 9.344 9.136 0.350 32 M_TLS_00001 C33 C 0 10.171 8.562 2.558 33 M_TLS_00001 C34 C 0 10.655 9.388 -0.076 34 M_TLS_00001 C35 C 0 8.199 9.309 -0.605 35 M_TLS_00001 C36 C 0 11.481 8.814 2.132 36 M_TLS_00001 C37 C 0 11.723 9.227 0.816 37 M_TLS_00001 O38 O 0 7.548 10.434 -0.643 38 M_TLS_00001 O39 O 0 7.871 8.370 -1.365 39 M_TLS_00001 H4 H 0 5.856 5.619 4.440 40 M_TLS_00001 H6 H 0 3.711 7.827 4.287 41 M_TLS_00001 H6A H 0 3.203 8.259 2.977 42 M_TLS_00001 H10 H 0 1.411 7.769 2.365 43 M_TLS_00001 H10A H 0 1.436 7.128 1.042 44 M_TLS_00001 H12 H 0 5.290 1.725 3.806 45 M_TLS_00001 H13 H 0 2.176 1.750 2.861 46 M_TLS_00001 H13A H 0 3.395 0.956 2.651 47 M_TLS_00001 H13B H 0 2.909 1.850 1.590 48 M_TLS_00001 H15 H 0 -0.065 5.634 2.538 49 M_TLS_00001 H15A H 0 -0.545 6.387 1.370 50 M_TLS_00001 H16 H 0 5.758 9.021 4.549 51 M_TLS_00001 H17 H 0 5.053 7.004 1.184 52 M_TLS_00001 H20 H 0 -0.928 8.221 2.711 53 M_TLS_00001 H20A H 0 -1.711 7.089 3.228 54 M_TLS_00001 H20B H 0 -0.448 7.468 3.879 55 M_TLS_00001 H21 H 0 7.910 9.435 3.850 56 M_TLS_00001 H22 H 0 7.206 7.418 0.485 57 M_TLS_00001 H24 H 0 6.030 0.577 5.153 58 M_TLS_00001 H24A H 0 6.617 0.349 6.349 59 M_TLS_00001 H24B H 0 5.549 1.171 6.267 60 M_TLS_00001 H27 H 0 8.942 0.530 7.258 61 M_TLS_00001 H28 H 0 10.681 4.556 5.861 62 M_TLS_00001 H30 H 0 11.079 1.131 7.862 63 M_TLS_00001 H31 H 0 11.949 3.144 7.163 64 M_TLS_00001 H33 H 0 10.016 8.297 3.404 65 M_TLS_00001 H34 H 0 10.810 9.653 -0.922 66 M_TLS_00001 H36 H 0 12.168 8.711 2.705 67 M_TLS_00001 H37 H 0 12.565 9.389 0.542 68 M_TLS_00001 HO38 H 0 6.861 10.538 -1.217 69 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TLS_00001 C1 N2 SING 1 M_TLS_00001 C1 C3 DOUB 2 M_TLS_00001 C1 C4 SING 3 M_TLS_00001 N2 C5 SING 4 M_TLS_00001 N2 C6 SING 5 M_TLS_00001 C3 N7 SING 6 M_TLS_00001 C3 C8 SING 7 M_TLS_00001 C4 C9 DOUB 8 M_TLS_00001 C5 N7 DOUB 9 M_TLS_00001 C5 C10 SING 10 M_TLS_00001 C6 C11 SING 11 M_TLS_00001 C8 C12 DOUB 12 M_TLS_00001 C8 C13 SING 13 M_TLS_00001 C9 C12 SING 14 M_TLS_00001 C9 C14 SING 15 M_TLS_00001 C10 C15 SING 16 M_TLS_00001 C11 C16 DOUB 17 M_TLS_00001 C11 C17 SING 18 M_TLS_00001 C14 N18 SING 19 M_TLS_00001 C14 N19 DOUB 20 M_TLS_00001 C15 C20 SING 21 M_TLS_00001 C16 C21 SING 22 M_TLS_00001 C17 C22 DOUB 23 M_TLS_00001 N18 C23 SING 24 M_TLS_00001 N18 C24 SING 25 M_TLS_00001 N19 C25 SING 26 M_TLS_00001 C21 C26 DOUB 27 M_TLS_00001 C22 C26 SING 28 M_TLS_00001 C23 C25 DOUB 29 M_TLS_00001 C23 C27 SING 30 M_TLS_00001 C25 C28 SING 31 M_TLS_00001 C26 C29 SING 32 M_TLS_00001 C27 C30 DOUB 33 M_TLS_00001 C28 C31 DOUB 34 M_TLS_00001 C29 C32 DOUB 35 M_TLS_00001 C29 C33 SING 36 M_TLS_00001 C30 C31 SING 37 M_TLS_00001 C32 C34 SING 38 M_TLS_00001 C32 C35 SING 39 M_TLS_00001 C33 C36 DOUB 40 M_TLS_00001 C34 C37 DOUB 41 M_TLS_00001 C35 O38 SING 42 M_TLS_00001 C35 O39 DOUB 43 M_TLS_00001 C36 C37 SING 44 M_TLS_00001 C4 H4 SING 45 M_TLS_00001 C6 H6 SING 46 M_TLS_00001 C6 H6A SING 47 M_TLS_00001 C10 H10 SING 48 M_TLS_00001 C10 H10A SING 49 M_TLS_00001 C12 H12 SING 50 M_TLS_00001 C13 H13 SING 51 M_TLS_00001 C13 H13A SING 52 M_TLS_00001 C13 H13B SING 53 M_TLS_00001 C15 H15 SING 54 M_TLS_00001 C15 H15A SING 55 M_TLS_00001 C16 H16 SING 56 M_TLS_00001 C17 H17 SING 57 M_TLS_00001 C20 H20 SING 58 M_TLS_00001 C20 H20A SING 59 M_TLS_00001 C20 H20B SING 60 M_TLS_00001 C21 H21 SING 61 M_TLS_00001 C22 H22 SING 62 M_TLS_00001 C24 H24 SING 63 M_TLS_00001 C24 H24A SING 64 M_TLS_00001 C24 H24B SING 65 M_TLS_00001 C27 H27 SING 66 M_TLS_00001 C28 H28 SING 67 M_TLS_00001 C30 H30 SING 68 M_TLS_00001 C31 H31 SING 69 M_TLS_00001 C33 H33 SING 70 M_TLS_00001 C34 H34 SING 71 M_TLS_00001 C36 H36 SING 72 M_TLS_00001 C37 H37 SING 73 M_TLS_00001 O38 HO38 SING 74 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TLS_00001 SMILES 'CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C)C' M_TLS_00001 SMILES_CANONICAL 'CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C)C' M_TLS_00001 InChI ;InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) ; M_TLS_00001 InChIKey RMMXLENWKUUMAY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TLS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TLZ_00001 # _pdbx_chem_comp_model.id M_TLZ_00001 _pdbx_chem_comp_model.comp_id TLZ # _pdbx_chem_comp_model_reference.model_id M_TLZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JOJZOX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TLZ_00001 experiment_temperature 295.0 M_TLZ_00001 publication_doi '10.1016/0008-6215(91)84111-Q' M_TLZ_00001 r_factor 3.2 M_TLZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TLZ_00001 O6 O 0 -1.325 2.712 16.132 1 M_TLZ_00001 C6 C 0 -0.504 2.510 14.974 2 M_TLZ_00001 C5 C 0 -1.327 2.189 13.746 3 M_TLZ_00001 O5 O 0 -2.243 3.259 13.456 4 M_TLZ_00001 C4 C 0 -0.438 1.878 12.550 5 M_TLZ_00001 O4 O 0 0.293 3.042 12.161 6 M_TLZ_00001 C3 C 0 -1.249 1.408 11.338 7 M_TLZ_00001 O3 O 0 -2.018 0.307 11.795 8 M_TLZ_00001 C2 C 0 -0.449 0.968 10.106 9 M_TLZ_00001 O2 O 0 0.552 0.011 10.454 10 M_TLZ_00001 C1 C 0 0.238 2.080 9.346 11 M_TLZ_00001 O1 O 0 0.705 1.525 8.109 12 M_TLZ_00001 H1 H 0 -1.714 1.941 16.292 13 M_TLZ_00001 H2 H 0 0.098 1.785 15.098 14 M_TLZ_00001 H3 H 0 0.005 3.348 14.824 15 M_TLZ_00001 H4 H 0 -1.908 1.444 13.937 16 M_TLZ_00001 H5 H 0 -1.915 3.876 12.985 17 M_TLZ_00001 H6 H 0 0.166 1.195 12.808 18 M_TLZ_00001 H7 H 0 0.992 2.929 12.550 19 M_TLZ_00001 H8 H 0 -1.785 2.158 11.098 20 M_TLZ_00001 H9 H 0 -2.672 0.160 11.291 21 M_TLZ_00001 H10 H 0 -1.102 0.590 9.485 22 M_TLZ_00001 H11 H 0 0.224 -0.647 10.824 23 M_TLZ_00001 H12 H 0 -0.399 2.805 9.194 24 M_TLZ_00001 H13 H 0 0.979 2.437 9.888 25 M_TLZ_00001 H14 H 0 1.339 0.968 8.162 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TLZ_00001 O1 C1 SING 1 M_TLZ_00001 C1 C2 SING 2 M_TLZ_00001 O2 C2 SING 3 M_TLZ_00001 C2 C3 SING 4 M_TLZ_00001 O3 C3 SING 5 M_TLZ_00001 C3 C4 SING 6 M_TLZ_00001 C4 O4 SING 7 M_TLZ_00001 C4 C5 SING 8 M_TLZ_00001 C6 C5 SING 9 M_TLZ_00001 C6 O6 SING 10 M_TLZ_00001 C5 O5 SING 11 M_TLZ_00001 O6 H1 SING 12 M_TLZ_00001 C6 H2 SING 13 M_TLZ_00001 C6 H3 SING 14 M_TLZ_00001 C5 H4 SING 15 M_TLZ_00001 O5 H5 SING 16 M_TLZ_00001 C4 H6 SING 17 M_TLZ_00001 O4 H7 SING 18 M_TLZ_00001 C3 H8 SING 19 M_TLZ_00001 O3 H9 SING 20 M_TLZ_00001 C2 H10 SING 21 M_TLZ_00001 O2 H11 SING 22 M_TLZ_00001 C1 H12 SING 23 M_TLZ_00001 C1 H13 SING 24 M_TLZ_00001 O1 H14 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TLZ_00001 SMILES 'C(C(C(C(C(CO)O)O)O)O)O' M_TLZ_00001 SMILES_CANONICAL 'C([C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O)O' M_TLZ_00001 InChI 'InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1' M_TLZ_00001 InChIKey FBPFZTCFMRRESA-KAZBKCHUSA-N # _pdbx_chem_comp_model_audit.model_id M_TLZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TM4_00001 # _pdbx_chem_comp_model.id M_TM4_00001 _pdbx_chem_comp_model.comp_id TM4 # _pdbx_chem_comp_model_reference.model_id M_TM4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OLUCUT01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TM4_00001 experiment_temperature 188.0 M_TM4_00001 publication_doi 10.1021/ic048693y M_TM4_00001 r_factor 2.6 M_TM4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TM4_00001 C6 C 0 2.885 1.308 7.707 1 M_TM4_00001 C1 C 0 2.236 1.637 6.416 2 M_TM4_00001 O1 O 0 2.802 1.002 5.351 3 M_TM4_00001 C5 C 0 2.336 1.248 4.107 4 M_TM4_00001 C4 C 0 1.310 2.070 3.867 5 M_TM4_00001 C3 C 0 0.653 2.749 4.932 6 M_TM4_00001 S1 S 0 -0.641 3.794 4.734 7 M_TM4_00001 C2 C 0 1.186 2.486 6.231 8 M_TM4_00001 O2 O 0 0.647 3.081 7.324 9 M_TM4_00001 H1 H 0 3.603 0.690 7.557 10 M_TM4_00001 H2 H 0 2.238 0.911 8.294 11 M_TM4_00001 H3 H 0 3.229 2.111 8.105 12 M_TM4_00001 H5 H 0 2.825 0.779 3.459 13 M_TM4_00001 H6 H 0 1.045 2.215 2.989 14 M_TM4_00001 H4 H 0 0.073 3.555 7.051 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TM4_00001 C6 C1 SING 1 M_TM4_00001 C1 O1 SING 2 M_TM4_00001 C1 C2 DOUB 3 M_TM4_00001 O2 C2 SING 4 M_TM4_00001 O1 C5 SING 5 M_TM4_00001 C2 C3 SING 6 M_TM4_00001 C5 C4 DOUB 7 M_TM4_00001 C3 C4 SING 8 M_TM4_00001 C3 S1 DOUB 9 M_TM4_00001 C6 H1 SING 10 M_TM4_00001 C6 H2 SING 11 M_TM4_00001 C6 H3 SING 12 M_TM4_00001 C5 H5 SING 13 M_TM4_00001 C4 H6 SING 14 M_TM4_00001 O2 H4 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TM4_00001 SMILES 'Cc1c(c(=S)cco1)O' M_TM4_00001 SMILES_CANONICAL 'Cc1c(c(=S)cco1)O' M_TM4_00001 InChI 'InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3' M_TM4_00001 InChIKey GKLSXUGPECNEMX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TM4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TMA_00001 # _pdbx_chem_comp_model.id M_TMA_00001 _pdbx_chem_comp_model.comp_id TMA # _pdbx_chem_comp_model_reference.model_id M_TMA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RALYUA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TMA_00001 experiment_temperature 298.0 M_TMA_00001 publication_doi 10.1039/c1dt10955c M_TMA_00001 r_factor 1.04 M_TMA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TMA_00001 N1 N 1 18.415 2.129 -1.574 1 M_TMA_00001 C1 C 0 19.233 3.332 -1.339 2 M_TMA_00001 C2 C 0 17.216 2.129 -0.617 3 M_TMA_00001 C3 C 0 17.919 2.129 -3.003 4 M_TMA_00001 C4 C 0 19.233 0.926 -1.339 5 M_TMA_00001 H11 H 0 20.004 3.355 -1.993 6 M_TMA_00001 H12 H 0 18.651 4.162 -1.462 7 M_TMA_00001 H13 H 0 19.598 3.313 -0.399 8 M_TMA_00001 H21 H 0 16.658 1.310 -0.778 9 M_TMA_00001 H22 H 0 17.546 2.129 0.337 10 M_TMA_00001 H23 H 0 16.658 2.948 -0.778 11 M_TMA_00001 H31 H 0 17.361 1.309 -3.164 12 M_TMA_00001 H32 H 0 18.701 2.129 -3.627 13 M_TMA_00001 H33 H 0 17.361 2.949 -3.164 14 M_TMA_00001 H41 H 0 19.598 0.945 -0.399 15 M_TMA_00001 H42 H 0 18.651 0.096 -1.462 16 M_TMA_00001 H43 H 0 20.004 0.903 -1.993 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TMA_00001 N1 C1 SING 1 M_TMA_00001 N1 C2 SING 2 M_TMA_00001 N1 C3 SING 3 M_TMA_00001 N1 C4 SING 4 M_TMA_00001 C1 H11 SING 5 M_TMA_00001 C1 H12 SING 6 M_TMA_00001 C1 H13 SING 7 M_TMA_00001 C2 H21 SING 8 M_TMA_00001 C2 H22 SING 9 M_TMA_00001 C2 H23 SING 10 M_TMA_00001 C3 H31 SING 11 M_TMA_00001 C3 H32 SING 12 M_TMA_00001 C3 H33 SING 13 M_TMA_00001 C4 H41 SING 14 M_TMA_00001 C4 H42 SING 15 M_TMA_00001 C4 H43 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TMA_00001 SMILES 'C[N+](C)(C)C' M_TMA_00001 SMILES_CANONICAL 'C[N+](C)(C)C' M_TMA_00001 InChI 'InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1' M_TMA_00001 InChIKey QEMXHQIAXOOASZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TMA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TMC_00001 # _pdbx_chem_comp_model.id M_TMC_00001 _pdbx_chem_comp_model.comp_id TMC # _pdbx_chem_comp_model_reference.model_id M_TMC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LETJEZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TMC_00001 experiment_temperature 295.0 M_TMC_00001 publication_doi '10.1016/0040-4039(94)85212-X' M_TMC_00001 r_factor 5.8 M_TMC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TMC_00001 O16 O 0 7.215 4.722 0.888 1 M_TMC_00001 O18 O 0 10.677 6.675 0.830 2 M_TMC_00001 O9 O 0 11.361 2.726 -3.685 3 M_TMC_00001 O7 O 0 7.319 3.393 -5.575 4 M_TMC_00001 N8 N 0 9.659 3.427 -2.314 5 M_TMC_00001 N5 N 0 9.291 3.003 -4.577 6 M_TMC_00001 C1 C 0 9.611 4.490 0.868 7 M_TMC_00001 C10 C 0 10.063 5.665 0.000 8 M_TMC_00001 C14 C 0 11.054 5.065 -1.027 9 M_TMC_00001 C17 C 0 10.615 3.584 -1.188 10 M_TMC_00001 C13 C 0 9.942 3.215 0.142 11 M_TMC_00001 C15 C 0 10.733 3.613 1.368 12 M_TMC_00001 C12 C 0 8.394 4.613 1.722 13 M_TMC_00001 C11 C 0 10.187 3.029 -3.528 14 M_TMC_00001 C6 C 0 7.964 3.408 -4.540 15 M_TMC_00001 C4 C 0 7.469 3.796 -3.224 16 M_TMC_00001 C2 C 0 8.326 3.784 -2.186 17 M_TMC_00001 C3 C 0 5.995 4.139 -3.059 18 M_TMC_00001 H16 H 0 6.660 4.725 1.310 19 M_TMC_00001 H18 H 0 10.846 7.231 0.372 20 M_TMC_00001 H5 H 0 9.584 2.641 -5.384 21 M_TMC_00001 H10 H 0 9.334 6.090 -0.453 22 M_TMC_00001 H142 H 0 11.013 5.551 -1.876 23 M_TMC_00001 H141 H 0 11.957 5.138 -0.711 24 M_TMC_00001 H17 H 0 11.389 3.018 -1.374 25 M_TMC_00001 H13 H 0 9.467 2.425 -0.032 26 M_TMC_00001 H152 H 0 11.657 3.854 1.277 27 M_TMC_00001 H151 H 0 10.612 3.153 2.167 28 M_TMC_00001 H122 H 0 8.297 3.791 2.312 29 M_TMC_00001 H121 H 0 8.456 5.345 2.215 30 M_TMC_00001 H2 H 0 8.038 4.060 -1.310 31 M_TMC_00001 H33 H 0 5.874 4.572 -2.215 32 M_TMC_00001 H32 H 0 5.482 3.369 -3.153 33 M_TMC_00001 H31 H 0 5.607 4.860 -3.687 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TMC_00001 O16 C12 SING 1 M_TMC_00001 O16 H16 SING 2 M_TMC_00001 O18 C10 SING 3 M_TMC_00001 O18 H18 SING 4 M_TMC_00001 O9 C11 DOUB 5 M_TMC_00001 O7 C6 DOUB 6 M_TMC_00001 N8 C17 SING 7 M_TMC_00001 N8 C11 SING 8 M_TMC_00001 N8 C2 SING 9 M_TMC_00001 N5 C11 SING 10 M_TMC_00001 N5 C6 SING 11 M_TMC_00001 N5 H5 SING 12 M_TMC_00001 C1 C10 SING 13 M_TMC_00001 C1 C13 SING 14 M_TMC_00001 C1 C15 SING 15 M_TMC_00001 C1 C12 SING 16 M_TMC_00001 C10 C14 SING 17 M_TMC_00001 C10 H10 SING 18 M_TMC_00001 C14 C17 SING 19 M_TMC_00001 C14 H142 SING 20 M_TMC_00001 C14 H141 SING 21 M_TMC_00001 C17 C13 SING 22 M_TMC_00001 C17 H17 SING 23 M_TMC_00001 C13 C15 SING 24 M_TMC_00001 C13 H13 SING 25 M_TMC_00001 C15 H152 SING 26 M_TMC_00001 C15 H151 SING 27 M_TMC_00001 C12 H122 SING 28 M_TMC_00001 C12 H121 SING 29 M_TMC_00001 C6 C4 SING 30 M_TMC_00001 C4 C2 DOUB 31 M_TMC_00001 C4 C3 SING 32 M_TMC_00001 C2 H2 SING 33 M_TMC_00001 C3 H33 SING 34 M_TMC_00001 C3 H32 SING 35 M_TMC_00001 C3 H31 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TMC_00001 SMILES 'Cc1cn(c(=O)[nH]c1=O)C2CC(C3(C2C3)CO)O' M_TMC_00001 SMILES_CANONICAL 'Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O' M_TMC_00001 InChI ;InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1 ; M_TMC_00001 InChIKey NOWRLNPOENZFHP-ARHDFHRDSA-N # _pdbx_chem_comp_model_audit.model_id M_TMC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TME_00001 # _pdbx_chem_comp_model.id M_TME_00001 _pdbx_chem_comp_model.comp_id TME # _pdbx_chem_comp_model_reference.model_id M_TME_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAYDUI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TME_00001 experiment_temperature 30.0 M_TME_00001 publication_doi '10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0' M_TME_00001 r_factor 4.68 M_TME_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TME_00001 C1 C 0 0.867 11.959 1.534 1 M_TME_00001 C2 C 0 1.219 11.041 2.707 2 M_TME_00001 C3 C 0 0.903 9.574 2.406 3 M_TME_00001 H11 H 0 -0.074 11.945 1.323 4 M_TME_00001 H12 H 0 1.342 11.698 0.739 5 M_TME_00001 H13 H 0 1.130 12.888 1.726 6 M_TME_00001 H21 H 0 0.703 11.317 3.499 7 M_TME_00001 H22 H 0 2.158 11.136 2.928 8 M_TME_00001 H31 H 0 1.170 8.990 3.159 9 M_TME_00001 H32 H 0 1.386 9.266 1.619 10 M_TME_00001 H33 H 0 -0.022 9.439 2.237 11 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TME_00001 C1 C2 SING 1 M_TME_00001 C1 H11 SING 2 M_TME_00001 C1 H12 SING 3 M_TME_00001 C1 H13 SING 4 M_TME_00001 C2 C3 SING 5 M_TME_00001 C2 H21 SING 6 M_TME_00001 C2 H22 SING 7 M_TME_00001 C3 H31 SING 8 M_TME_00001 C3 H32 SING 9 M_TME_00001 C3 H33 SING 10 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TME_00001 SMILES CCC M_TME_00001 SMILES_CANONICAL CCC M_TME_00001 InChI InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 M_TME_00001 InChIKey ATUOYWHBWRKTHZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TME_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TMG_00001 # _pdbx_chem_comp_model.id M_TMG_00001 _pdbx_chem_comp_model.comp_id TMG # _pdbx_chem_comp_model_reference.model_id M_TMG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code THBDAZ10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TMG_00001 experiment_temperature 295.0 M_TMG_00001 publication_doi 10.1107/S0567740873006539 M_TMG_00001 r_factor 6.6 M_TMG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TMG_00001 C2 C 0 4.953 -1.815 1.837 1 M_TMG_00001 N7 N 0 6.161 -2.364 1.370 2 M_TMG_00001 C9 C 0 6.738 -2.829 2.460 3 M_TMG_00001 C10 C 0 8.010 -3.509 2.466 4 M_TMG_00001 C14 C 0 8.856 -3.649 1.418 5 M_TMG_00001 S13 S 0 10.189 -4.594 1.855 6 M_TMG_00001 C12 C 0 9.542 -4.762 3.399 7 M_TMG_00001 N11 N 0 8.415 -4.165 3.613 8 M_TMG_00001 N8 N 0 6.030 -2.627 3.576 9 M_TMG_00001 C6 C 0 4.863 -1.978 3.210 10 M_TMG_00001 C5 C 0 3.786 -1.518 3.903 11 M_TMG_00001 C4 C 0 2.798 -0.895 3.213 12 M_TMG_00001 C3 C 0 2.847 -0.724 1.822 13 M_TMG_00001 C1 C 0 3.954 -1.179 1.133 14 M_TMG_00001 H14 H 0 8.768 -3.276 0.640 15 M_TMG_00001 H12 H 0 9.975 -5.294 4.090 16 M_TMG_00001 HN8 H 0 6.287 -2.832 4.321 17 M_TMG_00001 H5 H 0 3.723 -1.602 4.818 18 M_TMG_00001 H4 H 0 2.166 -0.697 3.631 19 M_TMG_00001 H3 H 0 2.333 -0.448 1.452 20 M_TMG_00001 H1 H 0 3.999 -1.000 0.127 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TMG_00001 C2 N7 SING 1 M_TMG_00001 C2 C6 DOUB 2 M_TMG_00001 C2 C1 SING 3 M_TMG_00001 N7 C9 DOUB 4 M_TMG_00001 C9 C10 SING 5 M_TMG_00001 C9 N8 SING 6 M_TMG_00001 C10 C14 DOUB 7 M_TMG_00001 C10 N11 SING 8 M_TMG_00001 C14 S13 SING 9 M_TMG_00001 C14 H14 SING 10 M_TMG_00001 S13 C12 SING 11 M_TMG_00001 C12 N11 DOUB 12 M_TMG_00001 C12 H12 SING 13 M_TMG_00001 N8 C6 SING 14 M_TMG_00001 N8 HN8 SING 15 M_TMG_00001 C6 C5 SING 16 M_TMG_00001 C5 C4 DOUB 17 M_TMG_00001 C5 H5 SING 18 M_TMG_00001 C4 C3 SING 19 M_TMG_00001 C4 H4 SING 20 M_TMG_00001 C3 C1 DOUB 21 M_TMG_00001 C3 H3 SING 22 M_TMG_00001 C1 H1 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TMG_00001 SMILES 'c1ccc2c(c1)[nH]c(n2)c3cscn3' M_TMG_00001 SMILES_CANONICAL 'c1ccc2c(c1)[nH]c(n2)c3cscn3' M_TMG_00001 InChI 'InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)' M_TMG_00001 InChIKey WJCNZQLZVWNLKY-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TMG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TMI_00001 # _pdbx_chem_comp_model.id M_TMI_00001 _pdbx_chem_comp_model.comp_id TMI # _pdbx_chem_comp_model_reference.model_id M_TMI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KABDIC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TMI_00001 experiment_temperature 150.0 M_TMI_00001 publication_doi 10.1107/S1600536810037876 M_TMI_00001 r_factor 4.1 M_TMI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TMI_00001 CBB C 0 -1.918 1.050 2.684 1 M_TMI_00001 CBC C 0 -3.239 1.266 2.290 2 M_TMI_00001 CBD C 0 -3.634 2.512 1.831 3 M_TMI_00001 CBE C 0 -2.716 3.543 1.750 4 M_TMI_00001 CBF C 0 -1.396 3.337 2.152 5 M_TMI_00001 CBA C 0 -0.995 2.092 2.634 6 M_TMI_00001 CAA C 0 0.450 1.919 3.094 7 M_TMI_00001 NAB N 0 1.028 0.666 2.545 8 M_TMI_00001 CAF C 0 1.220 0.426 1.204 9 M_TMI_00001 CAE C 0 1.782 -0.813 1.116 10 M_TMI_00001 NAD N 0 1.945 -1.353 2.371 11 M_TMI_00001 CAC C 0 1.478 -0.433 3.198 12 M_TMI_00001 CCA C 0 0.653 1.975 4.607 13 M_TMI_00001 CCB C 0 1.723 2.713 5.105 14 M_TMI_00001 CCC C 0 2.009 2.741 6.466 15 M_TMI_00001 CCF C 0 -0.148 1.279 5.521 16 M_TMI_00001 CCE C 0 0.144 1.298 6.878 17 M_TMI_00001 CCD C 0 1.236 2.016 7.383 18 M_TMI_00001 CDA C 0 1.584 1.988 8.835 19 M_TMI_00001 CDB C 0 2.301 3.033 9.433 20 M_TMI_00001 CDC C 0 2.651 2.976 10.781 21 M_TMI_00001 CDD C 0 2.293 1.889 11.557 22 M_TMI_00001 CDE C 0 1.573 0.850 10.986 23 M_TMI_00001 CDF C 0 1.227 0.899 9.638 24 M_TMI_00001 HBB H 0 -1.648 0.191 2.987 25 M_TMI_00001 HBC H 0 -3.869 0.556 2.337 26 M_TMI_00001 HBD H 0 -4.536 2.658 1.570 27 M_TMI_00001 HBE H 0 -2.984 4.393 1.421 28 M_TMI_00001 HBF H 0 -0.769 4.048 2.098 29 M_TMI_00001 HAA H 0 0.973 2.677 2.702 30 M_TMI_00001 HAF H 0 1.004 1.007 0.485 31 M_TMI_00001 HAE H 0 2.026 -1.242 0.305 32 M_TMI_00001 HAC H 0 1.460 -0.531 4.142 33 M_TMI_00001 HCB H 0 2.269 3.207 4.504 34 M_TMI_00001 HCC H 0 2.740 3.261 6.778 35 M_TMI_00001 HCF H 0 -0.900 0.789 5.208 36 M_TMI_00001 HCE H 0 -0.410 0.813 7.478 37 M_TMI_00001 HDB H 0 2.550 3.788 8.915 38 M_TMI_00001 HDC H 0 3.140 3.690 11.172 39 M_TMI_00001 HDD H 0 2.539 1.854 12.473 40 M_TMI_00001 HDE H 0 1.315 0.105 11.514 41 M_TMI_00001 HDF H 0 0.739 0.179 9.257 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TMI_00001 CBB CBC SING 1 M_TMI_00001 CBB CBA DOUB 2 M_TMI_00001 CBB HBB SING 3 M_TMI_00001 CBC CBD DOUB 4 M_TMI_00001 CBC HBC SING 5 M_TMI_00001 CBD CBE SING 6 M_TMI_00001 CBD HBD SING 7 M_TMI_00001 CBE CBF DOUB 8 M_TMI_00001 CBE HBE SING 9 M_TMI_00001 CBF CBA SING 10 M_TMI_00001 CBF HBF SING 11 M_TMI_00001 CBA CAA SING 12 M_TMI_00001 CAA NAB SING 13 M_TMI_00001 CAA CCA SING 14 M_TMI_00001 CAA HAA SING 15 M_TMI_00001 NAB CAF SING 16 M_TMI_00001 NAB CAC SING 17 M_TMI_00001 CAF CAE DOUB 18 M_TMI_00001 CAF HAF SING 19 M_TMI_00001 CAE NAD SING 20 M_TMI_00001 CAE HAE SING 21 M_TMI_00001 NAD CAC DOUB 22 M_TMI_00001 CAC HAC SING 23 M_TMI_00001 CCA CCB SING 24 M_TMI_00001 CCA CCF DOUB 25 M_TMI_00001 CCB CCC DOUB 26 M_TMI_00001 CCB HCB SING 27 M_TMI_00001 CCC CCD SING 28 M_TMI_00001 CCC HCC SING 29 M_TMI_00001 CCF CCE SING 30 M_TMI_00001 CCF HCF SING 31 M_TMI_00001 CCE CCD DOUB 32 M_TMI_00001 CCE HCE SING 33 M_TMI_00001 CCD CDA SING 34 M_TMI_00001 CDA CDB DOUB 35 M_TMI_00001 CDA CDF SING 36 M_TMI_00001 CDB CDC SING 37 M_TMI_00001 CDB HDB SING 38 M_TMI_00001 CDC CDD DOUB 39 M_TMI_00001 CDC HDC SING 40 M_TMI_00001 CDD CDE SING 41 M_TMI_00001 CDD HDD SING 42 M_TMI_00001 CDE CDF DOUB 43 M_TMI_00001 CDE HDE SING 44 M_TMI_00001 CDF HDF SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TMI_00001 SMILES 'c1ccc(cc1)c2ccc(cc2)C(c3ccccc3)n4ccnc4' M_TMI_00001 SMILES_CANONICAL 'c1ccc(cc1)c2ccc(cc2)[C@H](c3ccccc3)n4ccnc4' M_TMI_00001 InChI ;InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H/t22-/m0/s1 ; M_TMI_00001 InChIKey OCAPBUJLXMYKEJ-QFIPXVFZSA-N # _pdbx_chem_comp_model_audit.model_id M_TMI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TMM_00001 # _pdbx_chem_comp_model.id M_TMM_00001 _pdbx_chem_comp_model.comp_id TMM # _pdbx_chem_comp_model_reference.model_id M_TMM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LOFBAK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TMM_00001 experiment_temperature 173.0 M_TMM_00001 publication_doi 10.1021/cg800140s M_TMM_00001 r_factor 2.64 M_TMM_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TMM_00001 C1 C 0 5.504 1.661 2.192 1 M_TMM_00001 C2 C 0 5.460 2.620 1.176 2 M_TMM_00001 C3 C 0 5.058 3.923 1.472 3 M_TMM_00001 C4 C 0 4.623 4.252 2.751 4 M_TMM_00001 C5 C 0 4.608 3.272 3.748 5 M_TMM_00001 C6 C 0 5.075 1.998 3.476 6 M_TMM_00001 C1A C 0 6.001 0.269 1.956 7 M_TMM_00001 C3A C 0 5.101 4.970 0.397 8 M_TMM_00001 C5A C 0 4.067 3.585 5.101 9 M_TMM_00001 O1A O 0 6.205 -0.508 2.871 10 M_TMM_00001 O2A O 0 6.184 -0.024 0.695 11 M_TMM_00001 O3A O 0 5.025 4.683 -0.779 12 M_TMM_00001 O4A O 0 5.237 6.182 0.863 13 M_TMM_00001 O5A O 0 4.141 2.793 6.041 14 M_TMM_00001 O6A O 0 3.495 4.749 5.180 15 M_TMM_00001 H2 H 0 5.702 2.385 0.289 16 M_TMM_00001 H4 H 0 4.337 5.136 2.947 17 M_TMM_00001 H6 H 0 5.104 1.348 4.168 18 M_TMM_00001 HO2 H 0 6.334 -0.847 0.617 19 M_TMM_00001 HO4 H 0 5.280 6.724 0.223 20 M_TMM_00001 HO6 H 0 3.180 4.855 5.952 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TMM_00001 C1 C2 DOUB 1 M_TMM_00001 C1 C6 SING 2 M_TMM_00001 C1 C1A SING 3 M_TMM_00001 C2 C3 SING 4 M_TMM_00001 C2 H2 SING 5 M_TMM_00001 C3 C4 DOUB 6 M_TMM_00001 C3 C3A SING 7 M_TMM_00001 C4 C5 SING 8 M_TMM_00001 C4 H4 SING 9 M_TMM_00001 C5 C6 DOUB 10 M_TMM_00001 C5 C5A SING 11 M_TMM_00001 C6 H6 SING 12 M_TMM_00001 C1A O1A DOUB 13 M_TMM_00001 C1A O2A SING 14 M_TMM_00001 C3A O3A DOUB 15 M_TMM_00001 C3A O4A SING 16 M_TMM_00001 C5A O5A DOUB 17 M_TMM_00001 C5A O6A SING 18 M_TMM_00001 O2A HO2 SING 19 M_TMM_00001 O4A HO4 SING 20 M_TMM_00001 O6A HO6 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TMM_00001 SMILES 'c1c(cc(cc1C(=O)O)C(=O)O)C(=O)O' M_TMM_00001 SMILES_CANONICAL 'c1c(cc(cc1C(=O)O)C(=O)O)C(=O)O' M_TMM_00001 InChI ;InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15) ; M_TMM_00001 InChIKey QMKYBPDZANOJGF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TMM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TMQ_00001 # _pdbx_chem_comp_model.id M_TMQ_00001 _pdbx_chem_comp_model.comp_id TMQ # _pdbx_chem_comp_model_reference.model_id M_TMQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SAJNOG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TMQ_00001 experiment_temperature 295.0 M_TMQ_00001 publication_doi None M_TMQ_00001 r_factor 4.8 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TMQ_00001 N1 N 1 5.977 3.308 0.830 1 M_TMQ_00001 C2 C 0 6.266 2.016 1.036 2 M_TMQ_00001 N3 N 0 7.100 1.326 0.252 3 M_TMQ_00001 C4 C 0 7.679 1.957 -0.777 4 M_TMQ_00001 C3A C 0 6.448 3.963 -0.285 5 M_TMQ_00001 C4A C 0 7.296 3.307 -1.184 6 M_TMQ_00001 C5 C 0 7.747 3.988 -2.355 7 M_TMQ_00001 C6 C 0 7.410 5.341 -2.506 8 M_TMQ_00001 C7 C 0 6.557 5.956 -1.584 9 M_TMQ_00001 C8 C 0 6.053 5.287 -0.508 10 M_TMQ_00001 C9 C 0 7.965 6.196 -3.621 11 M_TMQ_00001 N10 N 0 7.253 6.041 -4.857 12 M_TMQ_00001 C11 C 0 7.606 6.794 -5.972 13 M_TMQ_00001 C12 C 0 6.780 6.787 -7.094 14 M_TMQ_00001 C13 C 0 7.174 7.448 -8.242 15 M_TMQ_00001 C14 C 0 8.395 8.123 -8.307 16 M_TMQ_00001 C15 C 0 9.196 8.139 -7.182 17 M_TMQ_00001 C16 C 0 8.805 7.505 -6.008 18 M_TMQ_00001 C17 C 0 8.535 3.320 -3.454 19 M_TMQ_00001 O18 O 0 6.454 7.499 -9.409 20 M_TMQ_00001 O19 O 0 8.740 8.801 -9.459 21 M_TMQ_00001 O20 O 0 10.369 8.835 -7.301 22 M_TMQ_00001 C21 C 0 5.165 6.922 -9.426 23 M_TMQ_00001 C22 C 0 9.890 8.242 -10.124 24 M_TMQ_00001 C23 C 0 11.379 8.592 -6.353 25 M_TMQ_00001 N24 N 0 5.719 1.408 2.092 26 M_TMQ_00001 N25 N 0 8.629 1.255 -1.391 27 M_TMQ_00001 HN H 0 5.413 3.801 1.492 28 M_TMQ_00001 H7 H 0 6.289 6.992 -1.729 29 M_TMQ_00001 H8 H 0 5.359 5.772 0.162 30 M_TMQ_00001 H91 H 0 7.908 7.251 -3.315 31 M_TMQ_00001 H92 H 0 9.016 5.918 -3.785 32 M_TMQ_00001 HN1 H 0 7.340 5.080 -5.120 33 M_TMQ_00001 H12 H 0 5.835 6.266 -7.066 34 M_TMQ_00001 H16 H 0 9.428 7.563 -5.128 35 M_TMQ_00001 H171 H 0 8.302 3.799 -4.416 36 M_TMQ_00001 H172 H 0 8.267 2.254 -3.501 37 M_TMQ_00001 H173 H 0 9.611 3.418 -3.246 38 M_TMQ_00001 H211 H 0 4.721 7.044 -10.425 39 M_TMQ_00001 H212 H 0 5.240 5.851 -9.186 40 M_TMQ_00001 H213 H 0 4.530 7.421 -8.679 41 M_TMQ_00001 H221 H 0 10.109 8.826 -11.030 42 M_TMQ_00001 H222 H 0 10.757 8.274 -9.448 43 M_TMQ_00001 H223 H 0 9.681 7.199 -10.403 44 M_TMQ_00001 H231 H 0 12.253 9.220 -6.578 45 M_TMQ_00001 H232 H 0 11.003 8.834 -5.347 46 M_TMQ_00001 H233 H 0 11.670 7.532 -6.390 47 M_TMQ_00001 HN21 H 0 5.936 0.451 2.286 48 M_TMQ_00001 HN22 H 0 5.092 1.909 2.689 49 M_TMQ_00001 HN51 H 0 8.379 1.123 -2.350 50 M_TMQ_00001 HN52 H 0 8.726 0.364 -0.946 51 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TMQ_00001 N1 C2 DOUB 1 M_TMQ_00001 N1 C3A SING 2 M_TMQ_00001 N1 HN SING 3 M_TMQ_00001 C2 N3 SING 4 M_TMQ_00001 C2 N24 SING 5 M_TMQ_00001 N3 C4 DOUB 6 M_TMQ_00001 C4 C4A SING 7 M_TMQ_00001 C4 N25 SING 8 M_TMQ_00001 C3A C4A DOUB 9 M_TMQ_00001 C3A C8 SING 10 M_TMQ_00001 C4A C5 SING 11 M_TMQ_00001 C5 C6 DOUB 12 M_TMQ_00001 C5 C17 SING 13 M_TMQ_00001 C6 C7 SING 14 M_TMQ_00001 C6 C9 SING 15 M_TMQ_00001 C7 C8 DOUB 16 M_TMQ_00001 C7 H7 SING 17 M_TMQ_00001 C8 H8 SING 18 M_TMQ_00001 C9 N10 SING 19 M_TMQ_00001 C9 H91 SING 20 M_TMQ_00001 C9 H92 SING 21 M_TMQ_00001 N10 C11 SING 22 M_TMQ_00001 N10 HN1 SING 23 M_TMQ_00001 C11 C12 DOUB 24 M_TMQ_00001 C11 C16 SING 25 M_TMQ_00001 C12 C13 SING 26 M_TMQ_00001 C12 H12 SING 27 M_TMQ_00001 C13 C14 DOUB 28 M_TMQ_00001 C13 O18 SING 29 M_TMQ_00001 C14 C15 SING 30 M_TMQ_00001 C14 O19 SING 31 M_TMQ_00001 C15 C16 DOUB 32 M_TMQ_00001 C15 O20 SING 33 M_TMQ_00001 C16 H16 SING 34 M_TMQ_00001 C17 H171 SING 35 M_TMQ_00001 C17 H172 SING 36 M_TMQ_00001 C17 H173 SING 37 M_TMQ_00001 O18 C21 SING 38 M_TMQ_00001 O19 C22 SING 39 M_TMQ_00001 O20 C23 SING 40 M_TMQ_00001 C21 H211 SING 41 M_TMQ_00001 C21 H212 SING 42 M_TMQ_00001 C21 H213 SING 43 M_TMQ_00001 C22 H221 SING 44 M_TMQ_00001 C22 H222 SING 45 M_TMQ_00001 C22 H223 SING 46 M_TMQ_00001 C23 H231 SING 47 M_TMQ_00001 C23 H232 SING 48 M_TMQ_00001 C23 H233 SING 49 M_TMQ_00001 N24 HN21 SING 50 M_TMQ_00001 N24 HN22 SING 51 M_TMQ_00001 N25 HN51 SING 52 M_TMQ_00001 N25 HN52 SING 53 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TMQ_00001 SMILES 'Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC' M_TMQ_00001 SMILES_CANONICAL 'Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC' M_TMQ_00001 InChI ;InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1 ; M_TMQ_00001 InChIKey NOYPYLRCIDNJJB-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_TMQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TMT_00001 # _pdbx_chem_comp_model.id M_TMT_00001 _pdbx_chem_comp_model.comp_id TMT # _pdbx_chem_comp_model_reference.model_id M_TMT_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BOPHEU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TMT_00001 experiment_temperature 299.0 M_TMT_00001 publication_doi 10.1246/bcsj.82.352 M_TMT_00001 r_factor 4.64 M_TMT_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TMT_00001 S1 S 0 3.433 10.854 7.464 1 M_TMT_00001 C2 C 0 4.192 11.576 8.777 2 M_TMT_00001 N3 N 1 3.871 10.958 9.898 3 M_TMT_00001 C4 C 0 3.012 9.879 9.738 4 M_TMT_00001 C5 C 0 2.631 9.680 8.342 5 M_TMT_00001 C6 C 0 5.115 12.735 8.656 6 M_TMT_00001 C7 C 0 4.400 11.371 11.227 7 M_TMT_00001 C8 C 0 2.585 9.073 10.917 8 M_TMT_00001 H5 H 0 2.056 9.030 8.008 9 M_TMT_00001 H61 H 0 6.005 12.462 8.893 10 M_TMT_00001 H62 H 0 5.109 13.057 7.751 11 M_TMT_00001 H63 H 0 4.828 13.436 9.246 12 M_TMT_00001 H71 H 0 3.691 11.752 11.749 13 M_TMT_00001 H72 H 0 4.758 10.605 11.682 14 M_TMT_00001 H73 H 0 5.094 12.024 11.106 15 M_TMT_00001 H81 H 0 2.078 9.626 11.517 16 M_TMT_00001 H82 H 0 2.041 8.339 10.622 17 M_TMT_00001 H83 H 0 3.359 8.734 11.370 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TMT_00001 S1 C2 SING 1 M_TMT_00001 S1 C5 SING 2 M_TMT_00001 C2 N3 DOUB 3 M_TMT_00001 C2 C6 SING 4 M_TMT_00001 N3 C4 SING 5 M_TMT_00001 N3 C7 SING 6 M_TMT_00001 C4 C5 DOUB 7 M_TMT_00001 C4 C8 SING 8 M_TMT_00001 C5 H5 SING 9 M_TMT_00001 C6 H61 SING 10 M_TMT_00001 C6 H62 SING 11 M_TMT_00001 C6 H63 SING 12 M_TMT_00001 C7 H71 SING 13 M_TMT_00001 C7 H72 SING 14 M_TMT_00001 C7 H73 SING 15 M_TMT_00001 C8 H81 SING 16 M_TMT_00001 C8 H82 SING 17 M_TMT_00001 C8 H83 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TMT_00001 SMILES 'Cc1csc([n+]1C)C' M_TMT_00001 SMILES_CANONICAL 'Cc1csc([n+]1C)C' M_TMT_00001 InChI 'InChI=1S/C6H10NS/c1-5-4-8-6(2)7(5)3/h4H,1-3H3/q+1' M_TMT_00001 InChIKey UHOYCVRPRYFLFR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TMT_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TMZ_00001 # _pdbx_chem_comp_model.id M_TMZ_00001 _pdbx_chem_comp_model.comp_id TMZ # _pdbx_chem_comp_model_reference.model_id M_TMZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BOWFUP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TMZ_00001 experiment_temperature 300.0 M_TMZ_00001 publication_doi 10.1246/bcsj.82.352 M_TMZ_00001 r_factor 3.41 M_TMZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TMZ_00001 S1 S 0 3.633 10.672 7.354 1 M_TMZ_00001 C2 C 0 2.910 9.540 8.309 2 M_TMZ_00001 N3 N 1 3.283 9.679 9.591 3 M_TMZ_00001 C4 C 0 4.155 10.720 9.821 4 M_TMZ_00001 C5 C 0 4.459 11.389 8.688 5 M_TMZ_00001 C6 C 0 2.803 8.780 10.646 6 M_TMZ_00001 C7 C 0 4.662 11.013 11.196 7 M_TMZ_00001 C8 C 0 5.391 12.531 8.485 8 M_TMZ_00001 H2 H 0 2.320 8.890 8.001 9 M_TMZ_00001 H61 H 0 2.290 9.281 11.285 10 M_TMZ_00001 H62 H 0 3.552 8.373 11.085 11 M_TMZ_00001 H63 H 0 2.250 8.097 10.259 12 M_TMZ_00001 H71 H 0 5.314 11.716 11.153 13 M_TMZ_00001 H72 H 0 5.068 10.224 11.563 14 M_TMZ_00001 H73 H 0 3.932 11.287 11.755 15 M_TMZ_00001 H81 H 0 6.169 12.228 8.011 16 M_TMZ_00001 H82 H 0 4.952 13.216 7.976 17 M_TMZ_00001 H83 H 0 5.654 12.885 9.338 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TMZ_00001 S1 C2 SING 1 M_TMZ_00001 S1 C5 SING 2 M_TMZ_00001 C2 N3 DOUB 3 M_TMZ_00001 C2 H2 SING 4 M_TMZ_00001 N3 C4 SING 5 M_TMZ_00001 N3 C6 SING 6 M_TMZ_00001 C4 C5 DOUB 7 M_TMZ_00001 C4 C7 SING 8 M_TMZ_00001 C5 C8 SING 9 M_TMZ_00001 C6 H61 SING 10 M_TMZ_00001 C6 H62 SING 11 M_TMZ_00001 C6 H63 SING 12 M_TMZ_00001 C7 H71 SING 13 M_TMZ_00001 C7 H72 SING 14 M_TMZ_00001 C7 H73 SING 15 M_TMZ_00001 C8 H81 SING 16 M_TMZ_00001 C8 H82 SING 17 M_TMZ_00001 C8 H83 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TMZ_00001 SMILES 'Cc1c(sc[n+]1C)C' M_TMZ_00001 SMILES_CANONICAL 'Cc1c(sc[n+]1C)C' M_TMZ_00001 InChI 'InChI=1S/C6H10NS/c1-5-6(2)8-4-7(5)3/h4H,1-3H3/q+1' M_TMZ_00001 InChIKey LTPCOIDSGQEHKC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TMZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TNE_00001 # _pdbx_chem_comp_model.id M_TNE_00001 _pdbx_chem_comp_model.comp_id TNE # _pdbx_chem_comp_model_reference.model_id M_TNE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RIRFII # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TNE_00001 experiment_temperature 193.0 M_TNE_00001 publication_doi None M_TNE_00001 r_factor 5.76 M_TNE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TNE_00001 C1 C 0 5.352 0.994 8.182 1 M_TNE_00001 C2 C 0 5.173 0.536 6.716 2 M_TNE_00001 C3 C 0 6.359 0.946 5.885 3 M_TNE_00001 O3 O 0 6.240 1.330 4.741 4 M_TNE_00001 C4 C 0 7.702 0.836 6.566 5 M_TNE_00001 C5 C 0 7.621 1.230 8.057 6 M_TNE_00001 C6 C 0 7.120 2.665 8.225 7 M_TNE_00001 C7 C 0 5.577 2.508 8.265 8 M_TNE_00001 N8 N 0 6.590 0.479 8.774 9 M_TNE_00001 C9 C 0 6.760 -0.966 8.813 10 M_TNE_00001 H1 H 0 4.561 0.726 8.732 11 M_TNE_00001 H21 H 0 5.073 -0.449 6.686 12 M_TNE_00001 H22 H 0 4.351 0.940 6.340 13 M_TNE_00001 H41 H 0 8.032 -0.094 6.491 14 M_TNE_00001 H42 H 0 8.350 1.428 6.108 15 M_TNE_00001 H5 H 0 8.510 1.115 8.500 16 M_TNE_00001 H61 H 0 7.459 3.064 9.064 17 M_TNE_00001 H62 H 0 7.400 3.231 7.462 18 M_TNE_00001 H71 H 0 5.207 2.874 9.107 19 M_TNE_00001 H72 H 0 5.155 2.971 7.499 20 M_TNE_00001 H91 H 0 6.788 -1.316 7.898 21 M_TNE_00001 H92 H 0 7.599 -1.183 9.272 22 M_TNE_00001 H93 H 0 6.009 -1.370 9.294 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TNE_00001 C1 C2 SING 1 M_TNE_00001 C1 C7 SING 2 M_TNE_00001 C1 N8 SING 3 M_TNE_00001 C1 H1 SING 4 M_TNE_00001 C2 C3 SING 5 M_TNE_00001 C2 H21 SING 6 M_TNE_00001 C2 H22 SING 7 M_TNE_00001 C3 O3 DOUB 8 M_TNE_00001 C3 C4 SING 9 M_TNE_00001 C4 C5 SING 10 M_TNE_00001 C4 H41 SING 11 M_TNE_00001 C4 H42 SING 12 M_TNE_00001 C5 C6 SING 13 M_TNE_00001 C5 N8 SING 14 M_TNE_00001 C5 H5 SING 15 M_TNE_00001 C6 C7 SING 16 M_TNE_00001 C6 H61 SING 17 M_TNE_00001 C6 H62 SING 18 M_TNE_00001 C7 H71 SING 19 M_TNE_00001 C7 H72 SING 20 M_TNE_00001 N8 C9 SING 21 M_TNE_00001 C9 H91 SING 22 M_TNE_00001 C9 H92 SING 23 M_TNE_00001 C9 H93 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TNE_00001 SMILES 'CN1C2CCC1CC(=O)C2' M_TNE_00001 SMILES_CANONICAL 'CN1[C@@H]2CC[C@H]1CC(=O)C2' M_TNE_00001 InChI 'InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+' M_TNE_00001 InChIKey QQXLDOJGLXJCSE-KNVOCYPGSA-N # _pdbx_chem_comp_model_audit.model_id M_TNE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TNP_00001 # _pdbx_chem_comp_model.id M_TNP_00001 _pdbx_chem_comp_model.comp_id TNP # _pdbx_chem_comp_model_reference.model_id M_TNP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PMICGU10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TNP_00001 experiment_temperature 295.0 M_TNP_00001 publication_doi '10.1016/0022-2836(79)90514-X' M_TNP_00001 r_factor 14.1 M_TNP_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TNP_00001 N1 N 0 7.280 7.040 2.342 1 M_TNP_00001 C2 C 0 7.073 7.002 1.054 2 M_TNP_00001 C3 C 0 6.937 8.157 0.206 3 M_TNP_00001 C4 C 0 7.043 9.363 0.764 4 M_TNP_00001 C5 C 0 7.472 10.745 2.838 5 M_TNP_00001 C6 C 0 7.747 10.801 4.123 6 M_TNP_00001 C7 C 0 8.009 9.602 6.324 7 M_TNP_00001 C8 C 0 8.115 8.461 6.975 8 M_TNP_00001 C9 C 0 8.127 7.229 6.262 9 M_TNP_00001 N10 N 1 7.793 7.235 5.002 10 M_TNP_00001 C11 C 0 7.696 8.357 4.265 11 M_TNP_00001 C12 C 0 7.407 8.260 2.869 12 M_TNP_00001 C13 C 0 7.279 9.499 2.119 13 M_TNP_00001 C14 C 0 7.821 9.619 4.899 14 M_TNP_00001 C15 C 0 6.652 7.954 -1.246 15 M_TNP_00001 C16 C 0 7.301 12.046 2.030 16 M_TNP_00001 C17 C 0 7.879 12.158 4.848 17 M_TNP_00001 C18 C 0 8.360 8.464 8.534 18 M_TNP_00001 C19 C 0 7.675 5.994 4.244 19 M_TNP_00001 H2 H 0 6.997 6.030 0.590 20 M_TNP_00001 H4 H 0 6.944 10.245 0.149 21 M_TNP_00001 H7 H 0 8.066 10.534 6.867 22 M_TNP_00001 H9 H 0 8.406 6.310 6.755 23 M_TNP_00001 H151 H 0 5.564 7.916 -1.405 24 M_TNP_00001 H152 H 0 7.078 8.788 -1.823 25 M_TNP_00001 H153 H 0 7.104 7.008 -1.580 26 M_TNP_00001 H161 H 0 8.271 12.346 1.608 27 M_TNP_00001 H162 H 0 6.582 11.879 1.215 28 M_TNP_00001 H163 H 0 6.927 12.841 2.692 29 M_TNP_00001 H171 H 0 8.290 12.906 4.154 30 M_TNP_00001 H172 H 0 8.553 12.049 5.710 31 M_TNP_00001 H173 H 0 6.889 12.487 5.195 32 M_TNP_00001 H181 H 0 8.883 9.389 8.820 33 M_TNP_00001 H182 H 0 8.975 7.595 8.810 34 M_TNP_00001 H183 H 0 7.394 8.412 9.058 35 M_TNP_00001 H191 H 0 6.908 5.355 4.706 36 M_TNP_00001 H192 H 0 8.641 5.469 4.248 37 M_TNP_00001 H193 H 0 7.386 6.223 3.208 38 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TNP_00001 N1 C2 DOUB 1 M_TNP_00001 N1 C12 SING 2 M_TNP_00001 C2 C3 SING 3 M_TNP_00001 C2 H2 SING 4 M_TNP_00001 C3 C4 DOUB 5 M_TNP_00001 C3 C15 SING 6 M_TNP_00001 C4 C13 SING 7 M_TNP_00001 C4 H4 SING 8 M_TNP_00001 C5 C6 DOUB 9 M_TNP_00001 C5 C13 SING 10 M_TNP_00001 C5 C16 SING 11 M_TNP_00001 C6 C14 SING 12 M_TNP_00001 C6 C17 SING 13 M_TNP_00001 C7 C8 DOUB 14 M_TNP_00001 C7 C14 SING 15 M_TNP_00001 C7 H7 SING 16 M_TNP_00001 C8 C9 SING 17 M_TNP_00001 C8 C18 SING 18 M_TNP_00001 C9 N10 DOUB 19 M_TNP_00001 C9 H9 SING 20 M_TNP_00001 N10 C11 SING 21 M_TNP_00001 N10 C19 SING 22 M_TNP_00001 C11 C12 SING 23 M_TNP_00001 C11 C14 DOUB 24 M_TNP_00001 C12 C13 DOUB 25 M_TNP_00001 C15 H151 SING 26 M_TNP_00001 C15 H152 SING 27 M_TNP_00001 C15 H153 SING 28 M_TNP_00001 C16 H161 SING 29 M_TNP_00001 C16 H162 SING 30 M_TNP_00001 C16 H163 SING 31 M_TNP_00001 C17 H171 SING 32 M_TNP_00001 C17 H172 SING 33 M_TNP_00001 C17 H173 SING 34 M_TNP_00001 C18 H181 SING 35 M_TNP_00001 C18 H182 SING 36 M_TNP_00001 C18 H183 SING 37 M_TNP_00001 C19 H191 SING 38 M_TNP_00001 C19 H192 SING 39 M_TNP_00001 C19 H193 SING 40 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TNP_00001 SMILES 'Cc1cc2c(c(c3cc(c[n+](c3c2nc1)C)C)C)C' M_TNP_00001 SMILES_CANONICAL 'Cc1cc2c(c(c3cc(c[n+](c3c2nc1)C)C)C)C' M_TNP_00001 InChI ;InChI=1S/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1 ; M_TNP_00001 InChIKey FQTUZNACZKILMC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TNP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TO1_00001 # _pdbx_chem_comp_model.id M_TO1_00001 _pdbx_chem_comp_model.comp_id TO1 # _pdbx_chem_comp_model_reference.model_id M_TO1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TOYOCM10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TO1_00001 experiment_temperature 295.0 M_TO1_00001 publication_doi 10.1107/S0567740878003465 M_TO1_00001 r_factor 2.6 M_TO1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TO1_00001 C C 0 3.481 -12.563 -4.778 1 M_TO1_00001 N N 0 2.809 -11.295 -4.977 2 M_TO1_00001 O O 0 4.082 -12.958 -6.000 3 M_TO1_00001 C2 C 0 3.074 -10.138 -4.265 4 M_TO1_00001 N2 N 0 4.030 -9.997 -3.326 5 M_TO1_00001 O2 O 0 2.211 -13.734 -3.024 6 M_TO1_00001 C3 C 0 4.081 -8.747 -2.842 7 M_TO1_00001 N3 N 0 3.316 -7.693 -3.185 8 M_TO1_00001 O3 O 0 4.397 -15.045 -3.793 9 M_TO1_00001 C4 C 0 2.348 -7.879 -4.110 10 M_TO1_00001 N4 N 0 -0.467 -8.484 -6.959 11 M_TO1_00001 O4 O 0 1.956 -14.347 -7.323 12 M_TO1_00001 C5 C 0 2.209 -9.153 -4.698 13 M_TO1_00001 N5 N 0 1.569 -6.823 -4.427 14 M_TO1_00001 C6 C 0 1.383 -9.748 -5.716 15 M_TO1_00001 C7 C 0 1.778 -11.046 -5.853 16 M_TO1_00001 C8 C 0 0.338 -9.078 -6.438 17 M_TO1_00001 C9 C 0 2.549 -13.712 -4.403 18 M_TO1_00001 C10 C 0 3.411 -14.901 -4.801 19 M_TO1_00001 C11 C 0 4.031 -14.420 -6.105 20 M_TO1_00001 C12 C 0 3.300 -14.814 -7.368 21 M_TO1_00001 H H 0 4.157 -12.403 -4.069 22 M_TO1_00001 HO2 H 0 1.671 -13.036 -2.856 23 M_TO1_00001 H3 H 0 4.773 -8.625 -2.167 24 M_TO1_00001 HO3 H 0 4.674 -15.825 -3.698 25 M_TO1_00001 HO4 H 0 1.639 -14.163 -8.178 26 M_TO1_00001 HN5 H 0 1.725 -5.934 -4.063 27 M_TO1_00001 HN5A H 0 0.776 -6.884 -4.957 28 M_TO1_00001 H7 H 0 1.565 -11.750 -6.455 29 M_TO1_00001 H9 H 0 1.704 -13.689 -4.957 30 M_TO1_00001 H10 H 0 2.969 -15.627 -5.017 31 M_TO1_00001 H11 H 0 4.978 -14.757 -6.144 32 M_TO1_00001 H12 H 0 3.737 -14.361 -8.198 33 M_TO1_00001 H12A H 0 3.407 -15.864 -7.496 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TO1_00001 C N SING 1 M_TO1_00001 C O SING 2 M_TO1_00001 C C9 SING 3 M_TO1_00001 N C2 SING 4 M_TO1_00001 N C7 SING 5 M_TO1_00001 O C11 SING 6 M_TO1_00001 C2 N2 DOUB 7 M_TO1_00001 C2 C5 SING 8 M_TO1_00001 N2 C3 SING 9 M_TO1_00001 O2 C9 SING 10 M_TO1_00001 C3 N3 DOUB 11 M_TO1_00001 N3 C4 SING 12 M_TO1_00001 O3 C10 SING 13 M_TO1_00001 C4 C5 DOUB 14 M_TO1_00001 C4 N5 SING 15 M_TO1_00001 N4 C8 TRIP 16 M_TO1_00001 O4 C12 SING 17 M_TO1_00001 C5 C6 SING 18 M_TO1_00001 C6 C7 DOUB 19 M_TO1_00001 C6 C8 SING 20 M_TO1_00001 C9 C10 SING 21 M_TO1_00001 C10 C11 SING 22 M_TO1_00001 C11 C12 SING 23 M_TO1_00001 C H SING 24 M_TO1_00001 O2 HO2 SING 25 M_TO1_00001 C3 H3 SING 26 M_TO1_00001 O3 HO3 SING 27 M_TO1_00001 O4 HO4 SING 28 M_TO1_00001 N5 HN5 SING 29 M_TO1_00001 N5 HN5A SING 30 M_TO1_00001 C7 H7 SING 31 M_TO1_00001 C9 H9 SING 32 M_TO1_00001 C10 H10 SING 33 M_TO1_00001 C11 H11 SING 34 M_TO1_00001 C12 H12 SING 35 M_TO1_00001 C12 H12A SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TO1_00001 SMILES 'c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C#N' M_TO1_00001 SMILES_CANONICAL 'c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N' M_TO1_00001 InChI ;InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 ; M_TO1_00001 InChIKey XOKJUSAYZUAMGJ-WOUKDFQISA-N # _pdbx_chem_comp_model_audit.model_id M_TO1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TO2_00001 # _pdbx_chem_comp_model.id M_TO2_00001 _pdbx_chem_comp_model.comp_id TO2 # _pdbx_chem_comp_model_reference.model_id M_TO2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FOZDED # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TO2_00001 experiment_temperature 295.0 M_TO2_00001 publication_doi None M_TO2_00001 r_factor 5.9 M_TO2_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TO2_00001 CAA C 0 5.430 -0.225 1.485 1 M_TO2_00001 CAB C 0 -1.507 7.311 0.054 2 M_TO2_00001 CAC C 0 -0.137 6.926 5.293 3 M_TO2_00001 OAD O 0 6.009 2.659 3.933 4 M_TO2_00001 OAE O 0 4.766 6.725 3.667 5 M_TO2_00001 CAF C 0 1.527 0.165 3.047 6 M_TO2_00001 CAG C 0 1.043 1.432 3.350 7 M_TO2_00001 CAH C 0 2.790 0.005 2.530 8 M_TO2_00001 CAI C 0 1.843 2.542 3.122 9 M_TO2_00001 CAJ C 0 2.482 6.324 1.031 10 M_TO2_00001 CAK C 0 1.164 6.658 0.670 11 M_TO2_00001 CAL C 0 1.872 6.398 3.353 12 M_TO2_00001 CAM C 0 5.776 3.935 3.593 13 M_TO2_00001 OAN O 0 4.880 1.060 1.843 14 M_TO2_00001 OAO O 0 -1.110 7.167 1.419 15 M_TO2_00001 OAP O 0 -0.448 6.962 3.899 16 M_TO2_00001 OAQ O 0 3.894 3.472 2.265 17 M_TO2_00001 CAR C 0 2.835 6.176 2.352 18 M_TO2_00001 CAS C 0 3.607 1.111 2.326 19 M_TO2_00001 CAT C 0 0.207 6.837 1.646 20 M_TO2_00001 CAU C 0 0.559 6.715 3.007 21 M_TO2_00001 CAV C 0 3.100 2.398 2.603 22 M_TO2_00001 CAW C 0 4.241 5.777 2.727 23 M_TO2_00001 CAX C 0 4.312 4.374 3.325 24 M_TO2_00001 HAA H 0 6.324 0.007 1.163 25 M_TO2_00001 HAAA H 0 4.891 -0.686 0.824 26 M_TO2_00001 HAAB H 0 5.387 -0.896 2.357 27 M_TO2_00001 HAB H 0 -1.340 6.602 -0.486 28 M_TO2_00001 HABA H 0 -0.995 8.067 -0.370 29 M_TO2_00001 HABB H 0 -2.538 7.459 0.137 30 M_TO2_00001 HAC H 0 0.186 5.990 5.506 31 M_TO2_00001 HACA H 0 0.614 7.659 5.559 32 M_TO2_00001 HACB H 0 -0.987 7.136 5.760 33 M_TO2_00001 HOAD H 0 6.941 2.532 4.067 34 M_TO2_00001 HOAE H 0 5.676 6.863 3.424 35 M_TO2_00001 HAF H 0 0.988 -0.585 3.191 36 M_TO2_00001 HAG H 0 0.214 1.514 3.614 37 M_TO2_00001 HAH H 0 3.138 -0.914 2.293 38 M_TO2_00001 HAI H 0 1.500 3.413 3.318 39 M_TO2_00001 HAJ H 0 3.157 6.263 0.328 40 M_TO2_00001 HAK H 0 0.989 6.860 -0.296 41 M_TO2_00001 HAL H 0 2.081 6.318 4.248 42 M_TO2_00001 HAM H 0 6.556 4.113 2.748 43 M_TO2_00001 HAMA H 0 5.820 4.441 4.629 44 M_TO2_00001 HAW H 0 4.866 5.752 1.913 45 M_TO2_00001 HAX H 0 3.660 4.267 4.132 46 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TO2_00001 CAA OAN SING 1 M_TO2_00001 CAA HAA SING 2 M_TO2_00001 CAA HAAA SING 3 M_TO2_00001 CAA HAAB SING 4 M_TO2_00001 CAB OAO SING 5 M_TO2_00001 CAB HAB SING 6 M_TO2_00001 CAB HABA SING 7 M_TO2_00001 CAB HABB SING 8 M_TO2_00001 OAP CAC SING 9 M_TO2_00001 CAC HAC SING 10 M_TO2_00001 CAC HACA SING 11 M_TO2_00001 CAC HACB SING 12 M_TO2_00001 CAM OAD SING 13 M_TO2_00001 OAD HOAD SING 14 M_TO2_00001 CAW OAE SING 15 M_TO2_00001 OAE HOAE SING 16 M_TO2_00001 CAF CAH DOUB 17 M_TO2_00001 CAF CAG SING 18 M_TO2_00001 CAF HAF SING 19 M_TO2_00001 CAG CAI DOUB 20 M_TO2_00001 CAG HAG SING 21 M_TO2_00001 CAH CAS SING 22 M_TO2_00001 CAH HAH SING 23 M_TO2_00001 CAI CAV SING 24 M_TO2_00001 CAI HAI SING 25 M_TO2_00001 CAJ CAR DOUB 26 M_TO2_00001 CAJ CAK SING 27 M_TO2_00001 CAJ HAJ SING 28 M_TO2_00001 CAK CAT DOUB 29 M_TO2_00001 CAK HAK SING 30 M_TO2_00001 CAR CAL SING 31 M_TO2_00001 CAL CAU DOUB 32 M_TO2_00001 CAL HAL SING 33 M_TO2_00001 CAM CAX SING 34 M_TO2_00001 CAM HAM SING 35 M_TO2_00001 CAM HAMA SING 36 M_TO2_00001 CAS OAN SING 37 M_TO2_00001 CAT OAO SING 38 M_TO2_00001 CAU OAP SING 39 M_TO2_00001 CAV OAQ SING 40 M_TO2_00001 OAQ CAX SING 41 M_TO2_00001 CAW CAR SING 42 M_TO2_00001 CAS CAV DOUB 43 M_TO2_00001 CAT CAU SING 44 M_TO2_00001 CAX CAW SING 45 M_TO2_00001 CAW HAW SING 46 M_TO2_00001 CAX HAX SING 47 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TO2_00001 SMILES 'COc1ccccc1OC(CO)C(c2ccc(c(c2)OC)OC)O' M_TO2_00001 SMILES_CANONICAL 'COc1ccccc1O[C@@H](CO)[C@@H](c2ccc(c(c2)OC)OC)O' M_TO2_00001 InChI ;InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18+/m0/s1 ; M_TO2_00001 InChIKey IEWUCQVFAWBYOC-ZWKOTPCHSA-N # _pdbx_chem_comp_model_audit.model_id M_TO2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TOF_00001 # _pdbx_chem_comp_model.id M_TOF_00001 _pdbx_chem_comp_model.comp_id TOF # _pdbx_chem_comp_model_reference.model_id M_TOF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FIWYOZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TOF_00001 experiment_temperature 295.0 M_TOF_00001 publication_doi None M_TOF_00001 r_factor 5.6 M_TOF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TOF_00001 C1 C 0 0.702 9.329 -0.914 1 M_TOF_00001 O1 O 0 1.186 9.854 -1.900 2 M_TOF_00001 C2 C 0 -0.740 9.018 -0.792 3 M_TOF_00001 O2 O 0 1.690 8.112 2.250 4 M_TOF_00001 N3 N 0 -1.542 9.305 -1.774 5 M_TOF_00001 C4 C 0 -2.862 8.974 -1.574 6 M_TOF_00001 N5 N 0 -3.356 8.467 -0.487 7 M_TOF_00001 N6 N 0 -2.517 8.197 0.521 8 M_TOF_00001 C7 C 0 -1.170 8.405 0.431 9 M_TOF_00001 N8 N 0 -0.406 8.046 1.429 10 M_TOF_00001 C9 C 0 0.921 8.361 1.344 11 M_TOF_00001 N10 N 0 1.448 8.965 0.178 12 M_TOF_00001 C11 C 0 -3.116 7.694 1.759 13 M_TOF_00001 C12 C 0 2.868 9.374 0.219 14 M_TOF_00001 H4 H 0 -3.491 9.105 -2.346 15 M_TOF_00001 H11 H 0 -3.913 7.267 1.529 16 M_TOF_00001 H11A H 0 -2.995 8.347 2.364 17 M_TOF_00001 H11B H 0 -2.586 6.958 2.049 18 M_TOF_00001 H12 H 0 3.045 9.203 -0.427 19 M_TOF_00001 H12A H 0 3.416 8.754 0.576 20 M_TOF_00001 H12B H 0 2.910 10.367 -0.136 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TOF_00001 C1 O1 DOUB 1 M_TOF_00001 C1 C2 SING 2 M_TOF_00001 C1 N10 SING 3 M_TOF_00001 C2 N3 DOUB 4 M_TOF_00001 C2 C7 SING 5 M_TOF_00001 O2 C9 DOUB 6 M_TOF_00001 N3 C4 SING 7 M_TOF_00001 C4 N5 DOUB 8 M_TOF_00001 N5 N6 SING 9 M_TOF_00001 N6 C7 SING 10 M_TOF_00001 N6 C11 SING 11 M_TOF_00001 C7 N8 DOUB 12 M_TOF_00001 N8 C9 SING 13 M_TOF_00001 C9 N10 SING 14 M_TOF_00001 N10 C12 SING 15 M_TOF_00001 C4 H4 SING 16 M_TOF_00001 C11 H11 SING 17 M_TOF_00001 C11 H11A SING 18 M_TOF_00001 C11 H11B SING 19 M_TOF_00001 C12 H12 SING 20 M_TOF_00001 C12 H12A SING 21 M_TOF_00001 C12 H12B SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TOF_00001 SMILES 'Cn1c(=O)c-2ncnn(c2nc1=O)C' M_TOF_00001 SMILES_CANONICAL 'Cn1c(=O)c-2ncnn(c2nc1=O)C' M_TOF_00001 InChI 'InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3' M_TOF_00001 InChIKey SLGRAIAQIAUZAQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TOF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TOP_00001 # _pdbx_chem_comp_model.id M_TOP_00001 _pdbx_chem_comp_model.comp_id TOP # _pdbx_chem_comp_model_reference.model_id M_TOP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RASSUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TOP_00001 experiment_temperature 295.0 M_TOP_00001 publication_doi 10.1107/S0108270196014783 M_TOP_00001 r_factor 4.1 M_TOP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TOP_00001 C1 C 0 5.858 6.128 2.160 1 M_TOP_00001 N2 N 0 6.433 5.028 2.692 2 M_TOP_00001 C3 C 0 7.565 4.626 2.103 3 M_TOP_00001 N4 N 0 8.114 3.489 2.562 4 M_TOP_00001 N5 N 0 8.197 5.261 1.100 5 M_TOP_00001 C6 C 0 7.628 6.390 0.646 6 M_TOP_00001 N7 N 0 8.300 7.036 -0.331 7 M_TOP_00001 C8 C 0 6.389 6.858 1.136 8 M_TOP_00001 C9 C 0 5.667 8.051 0.562 9 M_TOP_00001 C10 C 0 6.028 9.403 1.156 10 M_TOP_00001 C11 C 0 5.772 10.549 0.404 11 M_TOP_00001 C12 C 0 5.971 11.796 0.961 12 M_TOP_00001 O13 O 0 5.729 12.983 0.316 13 M_TOP_00001 C14 C 0 5.234 12.914 -1.021 14 M_TOP_00001 C15 C 0 6.433 11.925 2.265 15 M_TOP_00001 O16 O 0 6.515 13.196 2.783 16 M_TOP_00001 C17 C 0 7.741 13.623 3.276 17 M_TOP_00001 C18 C 0 6.695 10.777 3.002 18 M_TOP_00001 O19 O 0 7.121 10.980 4.292 19 M_TOP_00001 C20 C 0 7.596 9.852 5.017 20 M_TOP_00001 C21 C 0 6.497 9.522 2.450 21 M_TOP_00001 H1 H 0 5.047 6.422 2.593 22 M_TOP_00001 HN41 H 0 8.844 3.127 2.197 23 M_TOP_00001 HN42 H 0 7.825 3.121 3.227 24 M_TOP_00001 HN71 H 0 9.208 6.765 -0.565 25 M_TOP_00001 HN72 H 0 8.111 7.904 -0.485 26 M_TOP_00001 H91 H 0 4.695 7.918 0.692 27 M_TOP_00001 H92 H 0 5.842 8.108 -0.407 28 M_TOP_00001 H11 H 0 5.477 10.437 -0.454 29 M_TOP_00001 H141 H 0 5.157 13.871 -1.257 30 M_TOP_00001 H142 H 0 4.333 12.398 -1.080 31 M_TOP_00001 H143 H 0 5.913 12.411 -1.684 32 M_TOP_00001 H171 H 0 8.049 13.464 4.109 33 M_TOP_00001 H172 H 0 7.661 14.591 3.443 34 M_TOP_00001 H173 H 0 8.530 12.982 3.054 35 M_TOP_00001 H201 H 0 6.887 9.142 5.140 36 M_TOP_00001 H202 H 0 8.340 9.411 4.521 37 M_TOP_00001 H203 H 0 7.874 10.192 5.827 38 M_TOP_00001 H21 H 0 6.652 8.749 2.907 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TOP_00001 C1 N2 DOUB 1 M_TOP_00001 C1 C8 SING 2 M_TOP_00001 C1 H1 SING 3 M_TOP_00001 N2 C3 SING 4 M_TOP_00001 C3 N4 SING 5 M_TOP_00001 C3 N5 DOUB 6 M_TOP_00001 N4 HN41 SING 7 M_TOP_00001 N4 HN42 SING 8 M_TOP_00001 N5 C6 SING 9 M_TOP_00001 C6 N7 SING 10 M_TOP_00001 C6 C8 DOUB 11 M_TOP_00001 N7 HN71 SING 12 M_TOP_00001 N7 HN72 SING 13 M_TOP_00001 C8 C9 SING 14 M_TOP_00001 C9 C10 SING 15 M_TOP_00001 C9 H91 SING 16 M_TOP_00001 C9 H92 SING 17 M_TOP_00001 C10 C11 DOUB 18 M_TOP_00001 C10 C21 SING 19 M_TOP_00001 C11 C12 SING 20 M_TOP_00001 C11 H11 SING 21 M_TOP_00001 C12 O13 SING 22 M_TOP_00001 C12 C15 DOUB 23 M_TOP_00001 O13 C14 SING 24 M_TOP_00001 C14 H141 SING 25 M_TOP_00001 C14 H142 SING 26 M_TOP_00001 C14 H143 SING 27 M_TOP_00001 C15 O16 SING 28 M_TOP_00001 C15 C18 SING 29 M_TOP_00001 O16 C17 SING 30 M_TOP_00001 C17 H171 SING 31 M_TOP_00001 C17 H172 SING 32 M_TOP_00001 C17 H173 SING 33 M_TOP_00001 C18 O19 SING 34 M_TOP_00001 C18 C21 DOUB 35 M_TOP_00001 O19 C20 SING 36 M_TOP_00001 C20 H201 SING 37 M_TOP_00001 C20 H202 SING 38 M_TOP_00001 C20 H203 SING 39 M_TOP_00001 C21 H21 SING 40 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TOP_00001 SMILES 'COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N' M_TOP_00001 SMILES_CANONICAL 'COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N' M_TOP_00001 InChI ;InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) ; M_TOP_00001 InChIKey IEDVJHCEMCRBQM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TOP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TOR_00001 # _pdbx_chem_comp_model.id M_TOR_00001 _pdbx_chem_comp_model.comp_id TOR # _pdbx_chem_comp_model_reference.model_id M_TOR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEQKAA02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TOR_00001 experiment_temperature 173.0 M_TOR_00001 publication_doi None M_TOR_00001 r_factor 2.39 M_TOR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TOR_00001 CAT C 0 3.283 7.475 5.219 1 M_TOR_00001 CAU C 0 3.237 7.949 6.662 2 M_TOR_00001 CAV C 0 3.562 9.427 6.816 3 M_TOR_00001 OAR O 0 1.920 7.695 7.229 4 M_TOR_00001 OAQ O 0 4.131 7.192 7.486 5 M_TOR_00001 CAK C 0 3.408 6.034 7.924 6 M_TOR_00001 CAG C 0 4.055 5.565 9.221 7 M_TOR_00001 OAF O 0 3.457 4.323 9.599 8 M_TOR_00001 CAE C 0 3.532 4.251 11.028 9 M_TOR_00001 CAD C 0 4.920 3.795 11.484 10 M_TOR_00001 CAJ C 0 2.405 3.396 11.534 11 M_TOR_00001 OAA O 0 3.303 5.610 11.454 12 M_TOR_00001 CAB C 0 3.795 6.498 10.431 13 M_TOR_00001 CAC C 0 2.728 7.534 10.142 14 M_TOR_00001 OAH O 0 1.635 6.934 9.417 15 M_TOR_00001 CAL C 0 1.964 6.564 8.088 16 M_TOR_00001 CAM C 0 0.835 5.604 7.748 17 M_TOR_00001 OAN O 0 1.001 5.083 6.400 18 M_TOR_00001 SAO S 0 -0.266 5.232 5.442 19 M_TOR_00001 OAS O 0 -0.290 6.572 4.927 20 M_TOR_00001 OAI O 0 -1.405 4.747 6.165 21 M_TOR_00001 NAP N 0 0.168 4.247 4.268 22 M_TOR_00001 HAT H 0 4.192 7.579 4.871 23 M_TOR_00001 HATA H 0 3.023 6.531 5.176 24 M_TOR_00001 HATB H 0 2.662 8.009 4.681 25 M_TOR_00001 HAV H 0 2.957 9.954 6.254 26 M_TOR_00001 HAVA H 0 4.488 9.589 6.539 27 M_TOR_00001 HAVB H 0 3.450 9.691 7.753 28 M_TOR_00001 HAK H 0 3.444 5.313 7.232 29 M_TOR_00001 HAG H 0 5.039 5.444 9.087 30 M_TOR_00001 HAD H 0 5.109 2.906 11.117 31 M_TOR_00001 HADA H 0 5.594 4.431 11.164 32 M_TOR_00001 HADB H 0 4.945 3.757 12.463 33 M_TOR_00001 HAJ H 0 2.450 3.341 12.513 34 M_TOR_00001 HAJA H 0 2.481 2.496 11.155 35 M_TOR_00001 HAJB H 0 1.549 3.792 11.267 36 M_TOR_00001 HAB H 0 4.643 6.939 10.726 37 M_TOR_00001 HAC H 0 3.116 8.271 9.607 38 M_TOR_00001 HACA H 0 2.394 7.914 10.993 39 M_TOR_00001 HAM H 0 -0.033 6.075 7.818 40 M_TOR_00001 HAMA H 0 0.831 4.855 8.396 41 M_TOR_00001 HNAP H 0 0.237 4.601 3.500 42 M_TOR_00001 HNAA H 0 0.007 3.405 4.414 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TOR_00001 CAT CAU SING 1 M_TOR_00001 CAU CAV SING 2 M_TOR_00001 CAU OAR SING 3 M_TOR_00001 CAU OAQ SING 4 M_TOR_00001 OAR CAL SING 5 M_TOR_00001 OAQ CAK SING 6 M_TOR_00001 CAK CAG SING 7 M_TOR_00001 CAK CAL SING 8 M_TOR_00001 CAG OAF SING 9 M_TOR_00001 CAG CAB SING 10 M_TOR_00001 OAF CAE SING 11 M_TOR_00001 CAE CAD SING 12 M_TOR_00001 CAE CAJ SING 13 M_TOR_00001 CAE OAA SING 14 M_TOR_00001 OAA CAB SING 15 M_TOR_00001 CAB CAC SING 16 M_TOR_00001 CAC OAH SING 17 M_TOR_00001 OAH CAL SING 18 M_TOR_00001 CAL CAM SING 19 M_TOR_00001 CAM OAN SING 20 M_TOR_00001 OAN SAO SING 21 M_TOR_00001 SAO OAS DOUB 22 M_TOR_00001 SAO OAI DOUB 23 M_TOR_00001 SAO NAP SING 24 M_TOR_00001 CAT HAT SING 25 M_TOR_00001 CAT HATA SING 26 M_TOR_00001 CAT HATB SING 27 M_TOR_00001 CAV HAV SING 28 M_TOR_00001 CAV HAVA SING 29 M_TOR_00001 CAV HAVB SING 30 M_TOR_00001 CAK HAK SING 31 M_TOR_00001 CAG HAG SING 32 M_TOR_00001 CAD HAD SING 33 M_TOR_00001 CAD HADA SING 34 M_TOR_00001 CAD HADB SING 35 M_TOR_00001 CAJ HAJ SING 36 M_TOR_00001 CAJ HAJA SING 37 M_TOR_00001 CAJ HAJB SING 38 M_TOR_00001 CAB HAB SING 39 M_TOR_00001 CAC HAC SING 40 M_TOR_00001 CAC HACA SING 41 M_TOR_00001 CAM HAM SING 42 M_TOR_00001 CAM HAMA SING 43 M_TOR_00001 NAP HNAP SING 44 M_TOR_00001 NAP HNAA SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TOR_00001 SMILES 'CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C' M_TOR_00001 SMILES_CANONICAL 'CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C' M_TOR_00001 InChI ;InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 ; M_TOR_00001 InChIKey KJADKKWYZYXHBB-XBWDGYHZSA-N # _pdbx_chem_comp_model_audit.model_id M_TOR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TOU_00001 # _pdbx_chem_comp_model.id M_TOU_00001 _pdbx_chem_comp_model.comp_id TOU # _pdbx_chem_comp_model_reference.model_id M_TOU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code THIOUR08 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TOU_00001 experiment_temperature 123.0 M_TOU_00001 publication_doi 10.1107/S0567740882009479 M_TOU_00001 r_factor 1.28 M_TOU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TOU_00001 C C 0 0.549 0.000 0.256 1 M_TOU_00001 S S 0 0.044 0.000 1.892 2 M_TOU_00001 N1 N 0 0.749 -1.142 -0.405 3 M_TOU_00001 N2 N 0 0.749 1.142 -0.405 4 M_TOU_00001 HN11 H 0 1.022 -1.114 -1.372 5 M_TOU_00001 HN12 H 0 0.578 -2.030 0.029 6 M_TOU_00001 HN21 H 0 0.578 2.030 0.029 7 M_TOU_00001 HN22 H 0 1.022 1.114 -1.372 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TOU_00001 C S DOUB 1 M_TOU_00001 C N1 SING 2 M_TOU_00001 C N2 SING 3 M_TOU_00001 N1 HN11 SING 4 M_TOU_00001 N1 HN12 SING 5 M_TOU_00001 N2 HN21 SING 6 M_TOU_00001 N2 HN22 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TOU_00001 SMILES 'C(=S)(N)N' M_TOU_00001 SMILES_CANONICAL 'C(=S)(N)N' M_TOU_00001 InChI 'InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)' M_TOU_00001 InChIKey UMGDCJDMYOKAJW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TOU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TPF_00001 # _pdbx_chem_comp_model.id M_TPF_00001 _pdbx_chem_comp_model.comp_id TPF # _pdbx_chem_comp_model_reference.model_id M_TPF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IVUQIZ03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TPF_00001 experiment_temperature 100.0 M_TPF_00001 publication_doi 10.1107/S2053229614010195 M_TPF_00001 r_factor 2.0 M_TPF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TPF_00001 O O 0 5.183 6.276 8.684 1 M_TPF_00001 C1 C 0 3.936 6.430 8.052 2 M_TPF_00001 C2 C 0 2.794 6.109 9.040 3 M_TPF_00001 C5 C 0 3.835 7.880 7.522 4 M_TPF_00001 C8 C 0 3.884 5.466 6.867 5 M_TPF_00001 N1 N 0 2.833 4.707 9.424 6 M_TPF_00001 C3 C 0 3.698 4.075 10.223 7 M_TPF_00001 N3 N 0 1.981 3.804 8.878 8 M_TPF_00001 N2 N 0 3.451 2.775 10.242 9 M_TPF_00001 C4 C 0 2.390 2.664 9.402 10 M_TPF_00001 N4 N 0 3.855 8.877 8.581 11 M_TPF_00001 C6 C 0 4.897 9.386 9.254 12 M_TPF_00001 N6 N 0 2.707 9.475 9.001 13 M_TPF_00001 N5 N 0 4.480 10.303 10.117 14 M_TPF_00001 C7 C 0 3.136 10.324 9.920 15 M_TPF_00001 C9 C 0 4.884 4.505 6.675 16 M_TPF_00001 C13 C 0 2.824 5.451 5.962 17 M_TPF_00001 C10 C 0 4.827 3.600 5.611 18 M_TPF_00001 C11 C 0 3.756 3.664 4.737 19 M_TPF_00001 F1 F 0 3.690 2.808 3.701 20 M_TPF_00001 C12 C 0 2.731 4.581 4.888 21 M_TPF_00001 F2 F 0 1.803 6.327 6.124 22 M_TPF_00001 HO H 0 5.134 6.600 9.618 23 M_TPF_00001 HC21 H 0 2.909 6.709 9.935 24 M_TPF_00001 HC22 H 0 1.838 6.295 8.591 25 M_TPF_00001 HC51 H 0 2.938 8.059 6.939 26 M_TPF_00001 HC52 H 0 4.717 8.041 6.894 27 M_TPF_00001 HC3 H 0 4.463 4.580 10.766 28 M_TPF_00001 HC4 H 0 1.904 1.725 9.176 29 M_TPF_00001 HC6 H 0 5.904 9.097 9.095 30 M_TPF_00001 HC7 H 0 2.453 10.965 10.433 31 M_TPF_00001 HC9 H 0 5.709 4.457 7.373 32 M_TPF_00001 H10 H 0 5.604 2.838 5.465 33 M_TPF_00001 H12 H 0 1.905 4.640 4.214 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TPF_00001 O C1 SING 1 M_TPF_00001 O HO SING 2 M_TPF_00001 C1 C2 SING 3 M_TPF_00001 C1 C5 SING 4 M_TPF_00001 C1 C8 SING 5 M_TPF_00001 C2 N1 SING 6 M_TPF_00001 C2 HC21 SING 7 M_TPF_00001 C2 HC22 SING 8 M_TPF_00001 C5 N4 SING 9 M_TPF_00001 C5 HC51 SING 10 M_TPF_00001 C5 HC52 SING 11 M_TPF_00001 C8 C9 DOUB 12 M_TPF_00001 C8 C13 SING 13 M_TPF_00001 N1 C3 SING 14 M_TPF_00001 N1 N3 SING 15 M_TPF_00001 C3 N2 DOUB 16 M_TPF_00001 C3 HC3 SING 17 M_TPF_00001 N3 C4 DOUB 18 M_TPF_00001 N2 C4 SING 19 M_TPF_00001 C4 HC4 SING 20 M_TPF_00001 N4 C6 SING 21 M_TPF_00001 N4 N6 SING 22 M_TPF_00001 C6 N5 DOUB 23 M_TPF_00001 C6 HC6 SING 24 M_TPF_00001 N6 C7 DOUB 25 M_TPF_00001 N5 C7 SING 26 M_TPF_00001 C7 HC7 SING 27 M_TPF_00001 C9 C10 SING 28 M_TPF_00001 C9 HC9 SING 29 M_TPF_00001 C13 C12 DOUB 30 M_TPF_00001 C13 F2 SING 31 M_TPF_00001 C10 C11 DOUB 32 M_TPF_00001 C10 H10 SING 33 M_TPF_00001 C11 F1 SING 34 M_TPF_00001 C11 C12 SING 35 M_TPF_00001 C12 H12 SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TPF_00001 SMILES 'c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O' M_TPF_00001 SMILES_CANONICAL 'c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O' M_TPF_00001 InChI ;InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 ; M_TPF_00001 InChIKey RFHAOTPXVQNOHP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TPF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TQ8_00001 # _pdbx_chem_comp_model.id M_TQ8_00001 _pdbx_chem_comp_model.comp_id TQ8 # _pdbx_chem_comp_model_reference.model_id M_TQ8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TPECMK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TQ8_00001 experiment_temperature 295.0 M_TQ8_00001 publication_doi None M_TQ8_00001 r_factor 5.5 M_TQ8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TQ8_00001 C1 C 0 3.416 16.518 3.502 1 M_TQ8_00001 N2 N 0 2.052 16.094 3.783 2 M_TQ8_00001 C3 C 0 3.912 15.957 2.155 3 M_TQ8_00001 C4 C 0 3.560 18.051 3.519 4 M_TQ8_00001 O5 O 0 4.648 18.530 3.383 5 M_TQ8_00001 C6 C 0 4.336 14.526 2.222 6 M_TQ8_00001 C7 C 0 5.545 14.177 2.869 7 M_TQ8_00001 C8 C 0 3.609 13.520 1.611 8 M_TQ8_00001 C9 C 0 5.966 12.876 2.888 9 M_TQ8_00001 C10 C 0 4.081 12.224 1.584 10 M_TQ8_00001 C11 C 0 5.263 11.898 2.234 11 M_TQ8_00001 S12 S 0 1.627 15.367 5.162 12 M_TQ8_00001 O13 O 0 0.204 15.520 5.257 13 M_TQ8_00001 O14 O 0 2.473 15.858 6.199 14 M_TQ8_00001 C15 C 0 2.504 10.939 4.591 15 M_TQ8_00001 C16 C 0 3.400 11.784 5.286 16 M_TQ8_00001 C17 C 0 3.143 13.096 5.465 17 M_TQ8_00001 C18 C 0 1.949 13.638 4.986 18 M_TQ8_00001 C19 C 0 1.003 12.809 4.351 19 M_TQ8_00001 C20 C 0 1.319 11.485 4.184 20 M_TQ8_00001 C21 C 0 2.859 9.481 4.401 21 M_TQ8_00001 C22 C 0 2.300 18.848 3.708 22 M_TQ8_00001 CL CL 0 2.606 20.585 3.582 23 M_TQ8_00001 H1 H 0 4.048 16.169 4.268 24 M_TQ8_00001 H2 H 0 1.772 15.450 3.004 25 M_TQ8_00001 H31C H 0 3.142 16.074 1.442 26 M_TQ8_00001 H32C H 0 4.746 16.542 1.833 27 M_TQ8_00001 H221 H 0 1.902 18.652 4.665 28 M_TQ8_00001 H222 H 0 1.609 18.577 2.978 29 M_TQ8_00001 H7 H 0 4.957 14.919 3.357 30 M_TQ8_00001 H8 H 0 2.717 13.744 1.074 31 M_TQ8_00001 H9 H 0 6.832 12.601 3.434 32 M_TQ8_00001 H10 H 0 3.514 11.446 1.120 33 M_TQ8_00001 H11 H 0 5.629 10.888 2.177 34 M_TQ8_00001 H16 H 0 4.288 11.363 5.684 35 M_TQ8_00001 H20 H 0 0.626 10.841 3.713 36 M_TQ8_00001 H211 H 0 2.405 9.124 3.526 37 M_TQ8_00001 H212 H 0 2.538 8.919 5.223 38 M_TQ8_00001 H213 H 0 3.909 9.391 4.306 39 M_TQ8_00001 H17 H 0 3.825 13.697 5.992 40 M_TQ8_00001 H19 H 0 0.090 13.206 3.991 41 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TQ8_00001 C1 N2 SING 1 M_TQ8_00001 C1 C3 SING 2 M_TQ8_00001 C1 C4 SING 3 M_TQ8_00001 N2 S12 SING 4 M_TQ8_00001 C3 C6 SING 5 M_TQ8_00001 C4 O5 DOUB 6 M_TQ8_00001 C4 C22 SING 7 M_TQ8_00001 C6 C7 SING 8 M_TQ8_00001 C6 C8 DOUB 9 M_TQ8_00001 C7 C9 DOUB 10 M_TQ8_00001 C8 C10 SING 11 M_TQ8_00001 C9 C11 SING 12 M_TQ8_00001 C10 C11 DOUB 13 M_TQ8_00001 S12 O13 DOUB 14 M_TQ8_00001 S12 O14 DOUB 15 M_TQ8_00001 S12 C18 SING 16 M_TQ8_00001 C15 C16 SING 17 M_TQ8_00001 C15 C20 DOUB 18 M_TQ8_00001 C15 C21 SING 19 M_TQ8_00001 C16 C17 DOUB 20 M_TQ8_00001 C17 C18 SING 21 M_TQ8_00001 C18 C19 DOUB 22 M_TQ8_00001 C19 C20 SING 23 M_TQ8_00001 C22 CL SING 24 M_TQ8_00001 C1 H1 SING 25 M_TQ8_00001 N2 H2 SING 26 M_TQ8_00001 C3 H31C SING 27 M_TQ8_00001 C3 H32C SING 28 M_TQ8_00001 C22 H221 SING 29 M_TQ8_00001 C22 H222 SING 30 M_TQ8_00001 C7 H7 SING 31 M_TQ8_00001 C8 H8 SING 32 M_TQ8_00001 C9 H9 SING 33 M_TQ8_00001 C10 H10 SING 34 M_TQ8_00001 C11 H11 SING 35 M_TQ8_00001 C16 H16 SING 36 M_TQ8_00001 C20 H20 SING 37 M_TQ8_00001 C21 H211 SING 38 M_TQ8_00001 C21 H212 SING 39 M_TQ8_00001 C21 H213 SING 40 M_TQ8_00001 C17 H17 SING 41 M_TQ8_00001 C19 H19 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TQ8_00001 SMILES 'Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(=O)CCl' M_TQ8_00001 SMILES_CANONICAL 'Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl' M_TQ8_00001 InChI ;InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1 ; M_TQ8_00001 InChIKey MQUQNUAYKLCRME-INIZCTEOSA-N # _pdbx_chem_comp_model_audit.model_id M_TQ8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TRC_00001 # _pdbx_chem_comp_model.id M_TRC_00001 _pdbx_chem_comp_model.comp_id TRC # _pdbx_chem_comp_model_reference.model_id M_TRC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GEMXEB01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TRC_00001 experiment_temperature 150.0 M_TRC_00001 publication_doi None M_TRC_00001 r_factor 4.26 M_TRC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TRC_00001 C1 C 0 -1.855 4.482 10.698 1 M_TRC_00001 O1 O 0 -2.769 5.189 10.307 2 M_TRC_00001 O2 O 0 -1.338 4.563 11.904 3 M_TRC_00001 C2 C 0 -1.241 3.401 9.849 4 M_TRC_00001 C3 C 0 -1.162 3.800 8.365 5 M_TRC_00001 C4 C 0 -1.102 2.634 7.391 6 M_TRC_00001 C5 C 0 0.022 1.668 7.590 7 M_TRC_00001 O3 O 0 0.898 1.786 8.431 8 M_TRC_00001 O4 O 0 -0.036 0.656 6.736 9 M_TRC_00001 C6 C 0 -0.048 4.788 8.124 10 M_TRC_00001 O5 O 0 0.775 4.688 7.226 11 M_TRC_00001 O6 O 0 -0.079 5.802 8.972 12 M_TRC_00001 HO2 H 0 -1.727 5.257 12.392 13 M_TRC_00001 H21 H 0 -0.353 3.174 10.220 14 M_TRC_00001 H22 H 0 -1.869 2.672 9.973 15 M_TRC_00001 H3 H 0 -1.979 4.313 8.182 16 M_TRC_00001 H41 H 0 -1.932 2.127 7.466 17 M_TRC_00001 H42 H 0 -1.042 2.977 6.489 18 M_TRC_00001 HO4 H 0 0.642 0.140 6.911 19 M_TRC_00001 HO6 H 0 0.621 6.335 8.808 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TRC_00001 C1 O1 DOUB 1 M_TRC_00001 C1 O2 SING 2 M_TRC_00001 C1 C2 SING 3 M_TRC_00001 O2 HO2 SING 4 M_TRC_00001 C2 C3 SING 5 M_TRC_00001 C2 H21 SING 6 M_TRC_00001 C2 H22 SING 7 M_TRC_00001 C3 C4 SING 8 M_TRC_00001 C3 C6 SING 9 M_TRC_00001 C3 H3 SING 10 M_TRC_00001 C4 C5 SING 11 M_TRC_00001 C4 H41 SING 12 M_TRC_00001 C4 H42 SING 13 M_TRC_00001 C5 O3 DOUB 14 M_TRC_00001 C5 O4 SING 15 M_TRC_00001 O4 HO4 SING 16 M_TRC_00001 C6 O5 DOUB 17 M_TRC_00001 C6 O6 SING 18 M_TRC_00001 O6 HO6 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TRC_00001 SMILES 'C(C(CC(=O)O)C(=O)O)C(=O)O' M_TRC_00001 SMILES_CANONICAL 'C(C(CC(=O)O)C(=O)O)C(=O)O' M_TRC_00001 InChI 'InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)' M_TRC_00001 InChIKey KQTIIICEAUMSDG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TRC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TRE_00001 # _pdbx_chem_comp_model.id M_TRE_00001 _pdbx_chem_comp_model.comp_id TRE # _pdbx_chem_comp_model_reference.model_id M_TRE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TREHAL12 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TRE_00001 experiment_temperature 100.0 M_TRE_00001 publication_doi 10.1016/j.carres.2010.03.017 M_TRE_00001 r_factor 0.98 M_TRE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TRE_00001 C1 C 0 2.664 0.548 2.967 1 M_TRE_00001 C2 C 0 1.649 1.605 3.412 2 M_TRE_00001 C3 C 0 2.304 2.979 3.280 3 M_TRE_00001 C4 C 0 3.586 3.001 4.112 4 M_TRE_00001 C5 C 0 4.512 1.818 3.812 5 M_TRE_00001 C6 C 0 5.634 1.693 4.837 6 M_TRE_00001 O1 O 0 3.000 0.858 1.632 7 M_TRE_00001 O2 O 0 0.463 1.552 2.629 8 M_TRE_00001 O3 O 0 1.479 4.028 3.775 9 M_TRE_00001 O4 O 0 4.363 4.168 3.853 10 M_TRE_00001 O5 O 0 3.791 0.572 3.828 11 M_TRE_00001 O6 O 0 5.186 1.807 6.182 12 M_TRE_00001 C1P C 0 3.667 -0.169 0.911 13 M_TRE_00001 C2P C 0 3.987 0.426 -0.469 14 M_TRE_00001 C3P C 0 2.693 0.714 -1.221 15 M_TRE_00001 C4P C 0 1.778 -0.509 -1.237 16 M_TRE_00001 C5P C 0 1.611 -1.109 0.160 17 M_TRE_00001 C6P C 0 0.917 -2.457 0.098 18 M_TRE_00001 O2P O 0 4.778 1.602 -0.347 19 M_TRE_00001 O3P O 0 3.003 1.122 -2.552 20 M_TRE_00001 O4P O 0 0.498 -0.135 -1.756 21 M_TRE_00001 O5P O 0 2.877 -1.325 0.799 22 M_TRE_00001 O6P O 0 0.507 -2.905 1.385 23 M_TRE_00001 HC1 H 0 2.253 -0.460 3.050 24 M_TRE_00001 HC2 H 0 1.387 1.409 4.454 25 M_TRE_00001 HC3 H 0 2.584 3.164 2.241 26 M_TRE_00001 HC4 H 0 3.277 3.027 5.159 27 M_TRE_00001 HC5 H 0 5.010 1.950 2.849 28 M_TRE_00001 HC61 H 0 6.372 2.478 4.662 29 M_TRE_00001 HC62 H 0 6.139 0.746 4.637 30 M_TRE_00001 HO2 H 0 0.038 0.696 2.774 31 M_TRE_00001 HO3 H 0 0.730 4.202 3.187 32 M_TRE_00001 HO4 H 0 3.853 4.970 4.033 33 M_TRE_00001 HO6 H 0 4.490 1.152 6.334 34 M_TRE_00001 HC1P H 0 4.579 -0.471 1.431 35 M_TRE_00001 HC2P H 0 4.584 -0.289 -1.039 36 M_TRE_00001 HC3P H 0 2.169 1.508 -0.684 37 M_TRE_00001 HC4P H 0 2.179 -1.261 -1.920 38 M_TRE_00001 HC5P H 0 1.042 -0.431 0.799 39 M_TRE_00001 H6P1 H 0 0.017 -2.382 -0.515 40 M_TRE_00001 H6P2 H 0 1.622 -3.128 -0.396 41 M_TRE_00001 HO2P H 0 4.190 2.311 -0.055 42 M_TRE_00001 HO3P H 0 2.183 1.451 -2.947 43 M_TRE_00001 HO4P H 0 0.222 0.642 -1.250 44 M_TRE_00001 HO6P H 0 1.282 -3.343 1.762 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TRE_00001 C1 C2 SING 1 M_TRE_00001 C1 O1 SING 2 M_TRE_00001 C1 O5 SING 3 M_TRE_00001 C1 HC1 SING 4 M_TRE_00001 C2 C3 SING 5 M_TRE_00001 C2 O2 SING 6 M_TRE_00001 C2 HC2 SING 7 M_TRE_00001 C3 C4 SING 8 M_TRE_00001 C3 O3 SING 9 M_TRE_00001 C3 HC3 SING 10 M_TRE_00001 C4 C5 SING 11 M_TRE_00001 C4 O4 SING 12 M_TRE_00001 C4 HC4 SING 13 M_TRE_00001 C5 C6 SING 14 M_TRE_00001 C5 O5 SING 15 M_TRE_00001 C5 HC5 SING 16 M_TRE_00001 C6 O6 SING 17 M_TRE_00001 C6 HC61 SING 18 M_TRE_00001 C6 HC62 SING 19 M_TRE_00001 O1 C1P SING 20 M_TRE_00001 O2 HO2 SING 21 M_TRE_00001 O3 HO3 SING 22 M_TRE_00001 O4 HO4 SING 23 M_TRE_00001 O6 HO6 SING 24 M_TRE_00001 C1P C2P SING 25 M_TRE_00001 C1P O5P SING 26 M_TRE_00001 C1P HC1P SING 27 M_TRE_00001 C2P C3P SING 28 M_TRE_00001 C2P O2P SING 29 M_TRE_00001 C2P HC2P SING 30 M_TRE_00001 C3P C4P SING 31 M_TRE_00001 C3P O3P SING 32 M_TRE_00001 C3P HC3P SING 33 M_TRE_00001 C4P C5P SING 34 M_TRE_00001 C4P O4P SING 35 M_TRE_00001 C4P HC4P SING 36 M_TRE_00001 C5P C6P SING 37 M_TRE_00001 C5P O5P SING 38 M_TRE_00001 C5P HC5P SING 39 M_TRE_00001 C6P O6P SING 40 M_TRE_00001 C6P H6P1 SING 41 M_TRE_00001 C6P H6P2 SING 42 M_TRE_00001 O2P HO2P SING 43 M_TRE_00001 O3P HO3P SING 44 M_TRE_00001 O4P HO4P SING 45 M_TRE_00001 O6P HO6P SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TRE_00001 SMILES 'C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O' M_TRE_00001 SMILES_CANONICAL ;C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O ; M_TRE_00001 InChI ;InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 ; M_TRE_00001 InChIKey HDTRYLNUVZCQOY-LIZSDCNHSA-N # _pdbx_chem_comp_model_audit.model_id M_TRE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TRR_00001 # _pdbx_chem_comp_model.id M_TRR_00001 _pdbx_chem_comp_model.comp_id TRR # _pdbx_chem_comp_model_reference.model_id M_TRR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TMPHCL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TRR_00001 experiment_temperature 295.0 M_TRR_00001 publication_doi 10.1039/p29840001459 M_TRR_00001 r_factor 3.0 M_TRR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TRR_00001 N1 N 1 19.237 -0.197 9.153 1 M_TRR_00001 C2 C 0 20.506 0.181 8.900 2 M_TRR_00001 N2 N 0 21.476 -0.438 9.579 3 M_TRR_00001 N3 N 0 20.799 1.143 8.034 4 M_TRR_00001 C4 C 0 19.785 1.721 7.351 5 M_TRR_00001 N4 N 0 20.112 2.680 6.499 6 M_TRR_00001 C5 C 0 18.411 1.346 7.563 7 M_TRR_00001 C6 C 0 18.209 0.401 8.498 8 M_TRR_00001 C7 C 0 17.267 1.978 6.801 9 M_TRR_00001 C11 C 0 15.937 1.882 7.538 10 M_TRR_00001 C12 C 0 14.865 1.186 7.003 11 M_TRR_00001 C13 C 0 13.638 1.156 7.690 12 M_TRR_00001 C14 C 0 13.507 1.809 8.913 13 M_TRR_00001 C15 C 0 14.605 2.486 9.455 14 M_TRR_00001 C16 C 0 15.812 2.519 8.771 15 M_TRR_00001 O13 O 0 12.513 0.543 7.247 16 M_TRR_00001 O14 O 0 12.323 1.746 9.609 17 M_TRR_00001 O15 O 0 14.390 3.070 10.666 18 M_TRR_00001 C17 C 0 12.590 -0.248 6.071 19 M_TRR_00001 C18 C 0 11.510 2.899 9.426 20 M_TRR_00001 C19 C 0 15.341 4.011 11.115 21 M_TRR_00001 H1 H 0 19.123 -0.855 9.848 22 M_TRR_00001 H21 H 0 21.277 -1.116 10.133 23 M_TRR_00001 H22 H 0 22.330 -0.202 9.435 24 M_TRR_00001 H41 H 0 21.036 2.915 6.428 25 M_TRR_00001 H42 H 0 19.459 3.053 5.971 26 M_TRR_00001 H6 H 0 17.341 0.098 8.736 27 M_TRR_00001 H71 H 0 17.256 1.588 5.900 28 M_TRR_00001 H72 H 0 17.481 2.945 6.627 29 M_TRR_00001 H12 H 0 14.912 0.713 6.171 30 M_TRR_00001 H16 H 0 16.558 2.940 9.221 31 M_TRR_00001 H171 H 0 13.236 -0.875 6.157 32 M_TRR_00001 H172 H 0 12.904 0.364 5.302 33 M_TRR_00001 H173 H 0 11.654 -0.570 5.943 34 M_TRR_00001 H181 H 0 11.262 2.935 8.451 35 M_TRR_00001 H182 H 0 12.026 3.658 9.677 36 M_TRR_00001 H183 H 0 10.674 2.787 9.948 37 M_TRR_00001 H191 H 0 15.494 4.749 10.347 38 M_TRR_00001 H192 H 0 16.242 3.559 11.316 39 M_TRR_00001 H193 H 0 15.015 4.316 11.929 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TRR_00001 N1 C2 DOUB 1 M_TRR_00001 N1 C6 SING 2 M_TRR_00001 N1 H1 SING 3 M_TRR_00001 C2 N2 SING 4 M_TRR_00001 C2 N3 SING 5 M_TRR_00001 N2 H21 SING 6 M_TRR_00001 N2 H22 SING 7 M_TRR_00001 N3 C4 DOUB 8 M_TRR_00001 C4 N4 SING 9 M_TRR_00001 C4 C5 SING 10 M_TRR_00001 N4 H41 SING 11 M_TRR_00001 N4 H42 SING 12 M_TRR_00001 C5 C6 DOUB 13 M_TRR_00001 C5 C7 SING 14 M_TRR_00001 C6 H6 SING 15 M_TRR_00001 C7 C11 SING 16 M_TRR_00001 C7 H71 SING 17 M_TRR_00001 C7 H72 SING 18 M_TRR_00001 C11 C12 DOUB 19 M_TRR_00001 C11 C16 SING 20 M_TRR_00001 C12 C13 SING 21 M_TRR_00001 C12 H12 SING 22 M_TRR_00001 C13 C14 DOUB 23 M_TRR_00001 C13 O13 SING 24 M_TRR_00001 C14 C15 SING 25 M_TRR_00001 C14 O14 SING 26 M_TRR_00001 C15 C16 DOUB 27 M_TRR_00001 C15 O15 SING 28 M_TRR_00001 C16 H16 SING 29 M_TRR_00001 O13 C17 SING 30 M_TRR_00001 O14 C18 SING 31 M_TRR_00001 O15 C19 SING 32 M_TRR_00001 C17 H171 SING 33 M_TRR_00001 C17 H172 SING 34 M_TRR_00001 C17 H173 SING 35 M_TRR_00001 C18 H181 SING 36 M_TRR_00001 C18 H182 SING 37 M_TRR_00001 C18 H183 SING 38 M_TRR_00001 C19 H191 SING 39 M_TRR_00001 C19 H192 SING 40 M_TRR_00001 C19 H193 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TRR_00001 SMILES 'COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N' M_TRR_00001 SMILES_CANONICAL 'COc1cc(cc(c1OC)OC)Cc2c[nH+]c(nc2N)N' M_TRR_00001 InChI ;InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1 ; M_TRR_00001 InChIKey IEDVJHCEMCRBQM-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_TRR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TRS_00001 # _pdbx_chem_comp_model.id M_TRS_00001 _pdbx_chem_comp_model.comp_id TRS # _pdbx_chem_comp_model_reference.model_id M_TRS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUBXII # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TRS_00001 experiment_temperature 110.0 M_TRS_00001 publication_doi 10.1107/S1600536809028797 M_TRS_00001 r_factor 1.98 M_TRS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TRS_00001 C C 0 12.189 3.455 2.826 1 M_TRS_00001 C1 C 0 13.314 4.501 2.861 2 M_TRS_00001 C2 C 0 12.762 2.114 2.364 3 M_TRS_00001 C3 C 0 11.045 3.913 1.922 4 M_TRS_00001 N N 1 11.672 3.292 4.246 5 M_TRS_00001 O1 O 0 12.941 5.661 3.603 6 M_TRS_00001 O2 O 0 11.865 1.018 2.562 7 M_TRS_00001 O3 O 0 10.004 2.947 1.847 8 M_TRS_00001 H11 H 0 13.541 4.767 1.933 9 M_TRS_00001 H12 H 0 14.120 4.099 3.267 10 M_TRS_00001 H21 H 0 12.988 2.176 1.403 11 M_TRS_00001 H22 H 0 13.601 1.936 2.859 12 M_TRS_00001 H31 H 0 11.396 4.084 1.013 13 M_TRS_00001 H32 H 0 10.676 4.763 2.270 14 M_TRS_00001 HN1 H 0 12.338 2.973 4.776 15 M_TRS_00001 HN2 H 0 10.974 2.708 4.250 16 M_TRS_00001 HN3 H 0 11.394 4.099 4.561 17 M_TRS_00001 HO1 H 0 12.617 6.234 3.083 18 M_TRS_00001 HO2 H 0 11.137 1.178 2.175 19 M_TRS_00001 HO3 H 0 9.372 3.178 2.349 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TRS_00001 C C1 SING 1 M_TRS_00001 C C2 SING 2 M_TRS_00001 C C3 SING 3 M_TRS_00001 C N SING 4 M_TRS_00001 C1 O1 SING 5 M_TRS_00001 C1 H11 SING 6 M_TRS_00001 C1 H12 SING 7 M_TRS_00001 C2 O2 SING 8 M_TRS_00001 C2 H21 SING 9 M_TRS_00001 C2 H22 SING 10 M_TRS_00001 C3 O3 SING 11 M_TRS_00001 C3 H31 SING 12 M_TRS_00001 C3 H32 SING 13 M_TRS_00001 N HN1 SING 14 M_TRS_00001 N HN2 SING 15 M_TRS_00001 N HN3 SING 16 M_TRS_00001 O1 HO1 SING 17 M_TRS_00001 O2 HO2 SING 18 M_TRS_00001 O3 HO3 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TRS_00001 SMILES 'C(C(CO)(CO)[NH3+])O' M_TRS_00001 SMILES_CANONICAL 'C(C(CO)(CO)[NH3+])O' M_TRS_00001 InChI 'InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1' M_TRS_00001 InChIKey LENZDBCJOHFCAS-UHFFFAOYSA-O # _pdbx_chem_comp_model_audit.model_id M_TRS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TSR_00001 # _pdbx_chem_comp_model.id M_TSR_00001 _pdbx_chem_comp_model.comp_id TSR # _pdbx_chem_comp_model_reference.model_id M_TSR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZILLUB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TSR_00001 experiment_temperature 295.0 M_TSR_00001 publication_doi 10.1107/S0108768195005349 M_TSR_00001 r_factor 6.7 M_TSR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TSR_00001 O1 O 0 -0.794 1.551 6.800 1 M_TSR_00001 CA C 0 -0.409 1.058 5.754 2 M_TSR_00001 N N 0 -1.000 -0.010 5.244 3 M_TSR_00001 CB C 0 0.750 1.606 4.953 4 M_TSR_00001 CG C 0 1.580 2.627 5.667 5 M_TSR_00001 CD1 C 0 2.813 2.417 6.204 6 M_TSR_00001 NE1 N 0 3.285 3.573 6.760 7 M_TSR_00001 CE2 C 0 2.365 4.567 6.571 8 M_TSR_00001 CD2 C 0 1.272 3.998 5.886 9 M_TSR_00001 CZ2 C 0 2.413 5.908 6.944 10 M_TSR_00001 CH2 C 0 1.350 6.676 6.598 11 M_TSR_00001 CZ3 C 0 0.246 6.157 5.901 12 M_TSR_00001 CE3 C 0 0.188 4.818 5.550 13 M_TSR_00001 HN1 H 0 -0.892 -0.155 4.235 14 M_TSR_00001 HN2 H 0 -1.829 -0.317 5.703 15 M_TSR_00001 HB1 H 0 1.184 0.892 4.722 16 M_TSR_00001 HB2 H 0 0.473 1.992 4.043 17 M_TSR_00001 HD1 H 0 3.258 1.580 6.136 18 M_TSR_00001 HE1 H 0 4.114 3.662 7.193 19 M_TSR_00001 HZ2 H 0 3.191 6.386 7.419 20 M_TSR_00001 HH2 H 0 1.308 7.598 6.822 21 M_TSR_00001 HZ3 H 0 -0.417 6.738 5.683 22 M_TSR_00001 HE3 H 0 -0.544 4.458 5.024 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TSR_00001 O1 CA DOUB 1 M_TSR_00001 CA N SING 2 M_TSR_00001 CA CB SING 3 M_TSR_00001 N HN1 SING 4 M_TSR_00001 N HN2 SING 5 M_TSR_00001 CB CG SING 6 M_TSR_00001 CB HB1 SING 7 M_TSR_00001 CB HB2 SING 8 M_TSR_00001 CG CD1 DOUB 9 M_TSR_00001 CG CD2 SING 10 M_TSR_00001 CD1 NE1 SING 11 M_TSR_00001 CD1 HD1 SING 12 M_TSR_00001 NE1 CE2 SING 13 M_TSR_00001 NE1 HE1 SING 14 M_TSR_00001 CE2 CD2 SING 15 M_TSR_00001 CE2 CZ2 DOUB 16 M_TSR_00001 CD2 CE3 DOUB 17 M_TSR_00001 CZ2 CH2 SING 18 M_TSR_00001 CZ2 HZ2 SING 19 M_TSR_00001 CH2 CZ3 DOUB 20 M_TSR_00001 CH2 HH2 SING 21 M_TSR_00001 CZ3 CE3 SING 22 M_TSR_00001 CZ3 HZ3 SING 23 M_TSR_00001 CE3 HE3 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TSR_00001 SMILES 'c1ccc2c(c1)c(c[nH]2)CC(=O)N' M_TSR_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c[nH]2)CC(=O)N' M_TSR_00001 InChI 'InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)' M_TSR_00001 InChIKey ZOAMBXDOGPRZLP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TSR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TSS_00001 # _pdbx_chem_comp_model.id M_TSS_00001 _pdbx_chem_comp_model.comp_id TSS # _pdbx_chem_comp_model_reference.model_id M_TSS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XUDTOF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TSS_00001 experiment_temperature 295.0 M_TSS_00001 publication_doi 10.1107/S0108768102011370 M_TSS_00001 r_factor 6.56 M_TSS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TSS_00001 N1 N 0 1.006 5.614 3.717 1 M_TSS_00001 CA C 0 0.528 5.204 5.003 2 M_TSS_00001 CB C 0 1.516 4.472 5.897 3 M_TSS_00001 CG C 0 2.731 5.271 6.246 4 M_TSS_00001 CD1 C 0 3.905 5.333 5.557 5 M_TSS_00001 NE1 N 0 4.747 6.232 6.130 6 M_TSS_00001 CE2 C 0 4.148 6.767 7.242 7 M_TSS_00001 CD2 C 0 2.866 6.186 7.350 8 M_TSS_00001 CZ2 C 0 4.605 7.721 8.158 9 M_TSS_00001 CH2 C 0 3.779 8.039 9.204 10 M_TSS_00001 CZ3 C 0 2.494 7.501 9.303 11 M_TSS_00001 CE3 C 0 2.038 6.578 8.396 12 M_TSS_00001 HN11 H 0 1.548 6.383 3.669 13 M_TSS_00001 HN12 H 0 1.327 4.898 3.211 14 M_TSS_00001 HA1 H 0 0.194 6.024 5.461 15 M_TSS_00001 HA2 H 0 -0.241 4.608 4.876 16 M_TSS_00001 HB1 H 0 1.785 3.601 5.496 17 M_TSS_00001 HB2 H 0 1.060 4.199 6.725 18 M_TSS_00001 HD1 H 0 4.096 4.958 4.697 19 M_TSS_00001 HE1 H 0 5.611 6.212 6.014 20 M_TSS_00001 HZ2 H 0 5.523 8.047 8.129 21 M_TSS_00001 HH2 H 0 3.998 8.815 9.708 22 M_TSS_00001 HZ3 H 0 2.041 7.552 10.150 23 M_TSS_00001 HE3 H 0 1.133 6.195 8.477 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TSS_00001 N1 CA SING 1 M_TSS_00001 N1 HN11 SING 2 M_TSS_00001 N1 HN12 SING 3 M_TSS_00001 CA CB SING 4 M_TSS_00001 CA HA1 SING 5 M_TSS_00001 CA HA2 SING 6 M_TSS_00001 CB CG SING 7 M_TSS_00001 CB HB1 SING 8 M_TSS_00001 CB HB2 SING 9 M_TSS_00001 CG CD1 DOUB 10 M_TSS_00001 CG CD2 SING 11 M_TSS_00001 CD1 NE1 SING 12 M_TSS_00001 CD1 HD1 SING 13 M_TSS_00001 NE1 CE2 SING 14 M_TSS_00001 NE1 HE1 SING 15 M_TSS_00001 CE2 CD2 SING 16 M_TSS_00001 CE2 CZ2 DOUB 17 M_TSS_00001 CD2 CE3 DOUB 18 M_TSS_00001 CZ2 CH2 SING 19 M_TSS_00001 CZ2 HZ2 SING 20 M_TSS_00001 CH2 CZ3 DOUB 21 M_TSS_00001 CH2 HH2 SING 22 M_TSS_00001 CZ3 CE3 SING 23 M_TSS_00001 CZ3 HZ3 SING 24 M_TSS_00001 CE3 HE3 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TSS_00001 SMILES 'c1ccc2c(c1)c(c[nH]2)CCN' M_TSS_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(c[nH]2)CCN' M_TSS_00001 InChI 'InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2' M_TSS_00001 InChIKey APJYDQYYACXCRM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TSS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TSU_00001 # _pdbx_chem_comp_model.id M_TSU_00001 _pdbx_chem_comp_model.comp_id TSU # _pdbx_chem_comp_model_reference.model_id M_TSU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AFADIU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TSU_00001 experiment_temperature 293.0 M_TSU_00001 publication_doi '10.1016/S0957-4166(01)00530-4' M_TSU_00001 r_factor 3.8 M_TSU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TSU_00001 S S 0 1.650 3.839 1.826 1 M_TSU_00001 O1 O 0 2.115 4.292 0.545 2 M_TSU_00001 O2 O 0 2.568 4.069 2.899 3 M_TSU_00001 O3 O 0 0.325 4.338 2.117 4 M_TSU_00001 C1 C 0 1.464 2.064 1.729 5 M_TSU_00001 C2 C 0 0.500 1.413 2.470 6 M_TSU_00001 C3 C 0 0.442 0.029 2.464 7 M_TSU_00001 C4 C 0 1.313 -0.723 1.713 8 M_TSU_00001 C5 C 0 2.254 -0.069 0.974 9 M_TSU_00001 C6 C 0 2.336 1.328 0.964 10 M_TSU_00001 C7 C 0 1.267 -2.239 1.742 11 M_TSU_00001 HO3 H 0 0.367 4.922 2.694 12 M_TSU_00001 H2 H 0 -0.121 1.931 3.000 13 M_TSU_00001 H3 H 0 -0.245 -0.393 3.012 14 M_TSU_00001 H5 H 0 2.898 -0.561 0.448 15 M_TSU_00001 H6 H 0 3.003 1.758 0.433 16 M_TSU_00001 H71 H 0 2.079 -2.592 1.362 17 M_TSU_00001 H72 H 0 0.517 -2.547 1.233 18 M_TSU_00001 H73 H 0 1.188 -2.539 2.650 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TSU_00001 S O1 DOUB 1 M_TSU_00001 S O2 DOUB 2 M_TSU_00001 S O3 SING 3 M_TSU_00001 S C1 SING 4 M_TSU_00001 O3 HO3 SING 5 M_TSU_00001 C1 C2 DOUB 6 M_TSU_00001 C1 C6 SING 7 M_TSU_00001 C2 C3 SING 8 M_TSU_00001 C2 H2 SING 9 M_TSU_00001 C3 C4 DOUB 10 M_TSU_00001 C3 H3 SING 11 M_TSU_00001 C4 C5 SING 12 M_TSU_00001 C4 C7 SING 13 M_TSU_00001 C5 C6 DOUB 14 M_TSU_00001 C5 H5 SING 15 M_TSU_00001 C6 H6 SING 16 M_TSU_00001 C7 H71 SING 17 M_TSU_00001 C7 H72 SING 18 M_TSU_00001 C7 H73 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TSU_00001 SMILES 'Cc1ccc(cc1)S(=O)(=O)O' M_TSU_00001 SMILES_CANONICAL 'Cc1ccc(cc1)S(=O)(=O)O' M_TSU_00001 InChI 'InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)' M_TSU_00001 InChIKey JOXIMZWYDAKGHI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TSU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TSZ_00001 # _pdbx_chem_comp_model.id M_TSZ_00001 _pdbx_chem_comp_model.comp_id TSZ # _pdbx_chem_comp_model_reference.model_id M_TSZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TSCRBZ20 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TSZ_00001 experiment_temperature 295.0 M_TSZ_00001 publication_doi 10.1107/S0567740870003497 M_TSZ_00001 r_factor 2.4 M_TSZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TSZ_00001 C C 0 1.772 4.798 3.890 1 M_TSZ_00001 N1 N 0 2.361 5.891 4.328 2 M_TSZ_00001 N2 N 0 2.126 4.312 2.707 3 M_TSZ_00001 N3 N 0 3.115 4.944 1.926 4 M_TSZ_00001 S S 0 0.598 3.970 4.812 5 M_TSZ_00001 HN11 H 0 2.975 6.254 3.858 6 M_TSZ_00001 HN12 H 0 2.076 6.261 5.076 7 M_TSZ_00001 HN2 H 0 1.722 3.659 2.393 8 M_TSZ_00001 HN31 H 0 3.721 4.349 1.801 9 M_TSZ_00001 HN32 H 0 2.749 5.137 1.136 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TSZ_00001 C N1 SING 1 M_TSZ_00001 C N2 SING 2 M_TSZ_00001 C S DOUB 3 M_TSZ_00001 N1 HN11 SING 4 M_TSZ_00001 N1 HN12 SING 5 M_TSZ_00001 N2 N3 SING 6 M_TSZ_00001 N2 HN2 SING 7 M_TSZ_00001 N3 HN31 SING 8 M_TSZ_00001 N3 HN32 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TSZ_00001 SMILES 'C(=S)(N)NN' M_TSZ_00001 SMILES_CANONICAL 'C(=S)(N)NN' M_TSZ_00001 InChI 'InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)' M_TSZ_00001 InChIKey BRWIZMBXBAOCCF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TSZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TTA_00001 # _pdbx_chem_comp_model.id M_TTA_00001 _pdbx_chem_comp_model.comp_id TTA # _pdbx_chem_comp_model_reference.model_id M_TTA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CENWOH01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TTA_00001 experiment_temperature 200.0 M_TTA_00001 publication_doi '10.1002/1521-3749(200107)627:7<1669::AID-ZAAC1669>3.0.CO;2-0' M_TTA_00001 r_factor 1.62 M_TTA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TTA_00001 AS AS 1 -1.818 5.207 5.601 1 M_TTA_00001 C1 C 0 -2.224 6.275 7.137 2 M_TTA_00001 C2 C 0 -3.374 6.039 7.859 3 M_TTA_00001 C3 C 0 -3.624 6.789 9.004 4 M_TTA_00001 C4 C 0 -2.734 7.760 9.408 5 M_TTA_00001 C5 C 0 -1.581 7.980 8.685 6 M_TTA_00001 C6 C 0 -1.312 7.242 7.546 7 M_TTA_00001 C7 C 0 -0.287 4.122 5.999 8 M_TTA_00001 C8 C 0 0.149 3.207 5.052 9 M_TTA_00001 C9 C 0 1.286 2.455 5.307 10 M_TTA_00001 C10 C 0 1.952 2.600 6.513 11 M_TTA_00001 C11 C 0 1.511 3.505 7.456 12 M_TTA_00001 C12 C 0 0.389 4.291 7.200 13 M_TTA_00001 C13 C 0 -1.412 6.275 4.065 14 M_TTA_00001 C14 C 0 -0.262 6.039 3.343 15 M_TTA_00001 C15 C 0 -0.012 6.789 2.198 16 M_TTA_00001 C16 C 0 -0.902 7.760 1.794 17 M_TTA_00001 C17 C 0 -2.055 7.980 2.518 18 M_TTA_00001 C18 C 0 -2.323 7.242 3.656 19 M_TTA_00001 C19 C 0 -3.349 4.122 5.203 20 M_TTA_00001 C20 C 0 -3.785 3.207 6.150 21 M_TTA_00001 C21 C 0 -4.922 2.455 5.895 22 M_TTA_00001 C22 C 0 -5.588 2.600 4.689 23 M_TTA_00001 C23 C 0 -5.147 3.505 3.747 24 M_TTA_00001 C24 C 0 -4.025 4.291 4.002 25 M_TTA_00001 HC2 H 0 -3.989 5.371 7.579 26 M_TTA_00001 HC3 H 0 -4.411 6.631 9.511 27 M_TTA_00001 HC4 H 0 -2.914 8.277 10.185 28 M_TTA_00001 HC5 H 0 -0.965 8.644 8.971 29 M_TTA_00001 HC6 H 0 -0.517 7.394 7.051 30 M_TTA_00001 HC8 H 0 -0.327 3.096 4.237 31 M_TTA_00001 HC9 H 0 1.607 1.842 4.656 32 M_TTA_00001 H10 H 0 2.719 2.071 6.692 33 M_TTA_00001 H11 H 0 1.974 3.592 8.281 34 M_TTA_00001 H12 H 0 0.091 4.931 7.837 35 M_TTA_00001 H14 H 0 0.353 5.371 3.623 36 M_TTA_00001 H15 H 0 0.775 6.631 1.691 37 M_TTA_00001 H16 H 0 -0.722 8.277 1.017 38 M_TTA_00001 H17 H 0 -2.671 8.644 2.231 39 M_TTA_00001 H18 H 0 -3.119 7.394 4.152 40 M_TTA_00001 H20 H 0 -3.309 3.096 6.965 41 M_TTA_00001 H21 H 0 -5.243 1.842 6.547 42 M_TTA_00001 H22 H 0 -6.355 2.071 4.510 43 M_TTA_00001 H23 H 0 -5.610 3.592 2.921 44 M_TTA_00001 H24 H 0 -3.727 4.931 3.365 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TTA_00001 AS C1 SING 1 M_TTA_00001 AS C7 SING 2 M_TTA_00001 AS C13 SING 3 M_TTA_00001 AS C19 SING 4 M_TTA_00001 C1 C2 DOUB 5 M_TTA_00001 C1 C6 SING 6 M_TTA_00001 C2 C3 SING 7 M_TTA_00001 C2 HC2 SING 8 M_TTA_00001 C3 C4 DOUB 9 M_TTA_00001 C3 HC3 SING 10 M_TTA_00001 C4 C5 SING 11 M_TTA_00001 C4 HC4 SING 12 M_TTA_00001 C5 C6 DOUB 13 M_TTA_00001 C5 HC5 SING 14 M_TTA_00001 C6 HC6 SING 15 M_TTA_00001 C7 C8 DOUB 16 M_TTA_00001 C7 C12 SING 17 M_TTA_00001 C8 C9 SING 18 M_TTA_00001 C8 HC8 SING 19 M_TTA_00001 C9 C10 DOUB 20 M_TTA_00001 C9 HC9 SING 21 M_TTA_00001 C10 C11 SING 22 M_TTA_00001 C10 H10 SING 23 M_TTA_00001 C11 C12 DOUB 24 M_TTA_00001 C11 H11 SING 25 M_TTA_00001 C12 H12 SING 26 M_TTA_00001 C13 C14 DOUB 27 M_TTA_00001 C13 C18 SING 28 M_TTA_00001 C14 C15 SING 29 M_TTA_00001 C14 H14 SING 30 M_TTA_00001 C15 C16 DOUB 31 M_TTA_00001 C15 H15 SING 32 M_TTA_00001 C16 C17 SING 33 M_TTA_00001 C16 H16 SING 34 M_TTA_00001 C17 C18 DOUB 35 M_TTA_00001 C17 H17 SING 36 M_TTA_00001 C18 H18 SING 37 M_TTA_00001 C19 C20 DOUB 38 M_TTA_00001 C19 C24 SING 39 M_TTA_00001 C20 C21 SING 40 M_TTA_00001 C20 H20 SING 41 M_TTA_00001 C21 C22 DOUB 42 M_TTA_00001 C21 H21 SING 43 M_TTA_00001 C22 C23 SING 44 M_TTA_00001 C22 H22 SING 45 M_TTA_00001 C23 C24 DOUB 46 M_TTA_00001 C23 H23 SING 47 M_TTA_00001 C24 H24 SING 48 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TTA_00001 SMILES 'c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4' M_TTA_00001 SMILES_CANONICAL 'c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4' M_TTA_00001 InChI ;InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 ; M_TTA_00001 InChIKey PJMJFVQKDBRMIP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TTA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TTN_00001 # _pdbx_chem_comp_model.id M_TTN_00001 _pdbx_chem_comp_model.comp_id TTN # _pdbx_chem_comp_model_reference.model_id M_TTN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PELPIF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TTN_00001 experiment_temperature 295.0 M_TTN_00001 publication_doi 10.1107/S0108270198004065 M_TTN_00001 r_factor 3.1 M_TTN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TTN_00001 C1 C 0 1.729 6.236 4.210 1 M_TTN_00001 C2 C 0 0.687 6.962 5.077 2 M_TTN_00001 C3 C 0 -0.495 6.041 5.385 3 M_TTN_00001 O1 O 0 2.250 6.919 3.302 4 M_TTN_00001 O2 O -1 1.990 5.046 4.472 5 M_TTN_00001 O3 O 0 0.286 8.162 4.435 6 M_TTN_00001 O4 O 0 -1.381 5.912 4.516 7 M_TTN_00001 O5 O -1 -0.455 5.443 6.492 8 M_TTN_00001 H2 H 0 1.077 7.137 5.864 9 M_TTN_00001 HO3 H 0 0.725 8.186 3.890 10 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TTN_00001 C1 C2 SING 1 M_TTN_00001 C1 O1 DOUB 2 M_TTN_00001 C1 O2 SING 3 M_TTN_00001 C2 C3 SING 4 M_TTN_00001 C2 O3 SING 5 M_TTN_00001 C2 H2 SING 6 M_TTN_00001 C3 O4 DOUB 7 M_TTN_00001 C3 O5 SING 8 M_TTN_00001 O3 HO3 SING 9 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TTN_00001 SMILES 'C(C(=O)[O-])(C(=O)[O-])O' M_TTN_00001 SMILES_CANONICAL 'C(C(=O)[O-])(C(=O)[O-])O' M_TTN_00001 InChI 'InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2' M_TTN_00001 InChIKey ROBFUDYVXSDBQM-UHFFFAOYSA-L # _pdbx_chem_comp_model_audit.model_id M_TTN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TUL_00001 # _pdbx_chem_comp_model.id M_TUL_00001 _pdbx_chem_comp_model.comp_id TUL # _pdbx_chem_comp_model_reference.model_id M_TUL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TURCIL02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TUL_00001 experiment_temperature 90.0 M_TUL_00001 publication_doi 10.1107/S0108768106017393 M_TUL_00001 r_factor 1.38 M_TUL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TUL_00001 O4 O 0 -1.166 4.329 -0.106 1 M_TUL_00001 C4 C 0 -0.824 4.601 1.049 2 M_TUL_00001 C5 C 0 -1.264 5.756 1.792 3 M_TUL_00001 C6 C 0 -0.781 5.948 3.043 4 M_TUL_00001 N1 N 0 0.074 5.048 3.624 5 M_TUL_00001 C2 C 0 0.490 3.926 2.997 6 M_TUL_00001 S2 S 0 1.469 2.791 3.761 7 M_TUL_00001 N3 N 0 0.056 3.756 1.723 8 M_TUL_00001 H1 H 0 -1.966 6.470 1.387 9 M_TUL_00001 H3 H 0 -0.959 6.796 3.687 10 M_TUL_00001 H4 H 0 0.365 2.927 1.194 11 M_TUL_00001 H2 H 0 0.463 5.298 4.544 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TUL_00001 S2 C2 DOUB 1 M_TUL_00001 N3 C2 SING 2 M_TUL_00001 N3 C4 SING 3 M_TUL_00001 C2 N1 SING 4 M_TUL_00001 O4 C4 DOUB 5 M_TUL_00001 C4 C5 SING 6 M_TUL_00001 N1 C6 SING 7 M_TUL_00001 C5 C6 DOUB 8 M_TUL_00001 C5 H1 SING 9 M_TUL_00001 C6 H3 SING 10 M_TUL_00001 N3 H4 SING 11 M_TUL_00001 N1 H2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TUL_00001 SMILES 'c1c[nH]c(=S)[nH]c1=O' M_TUL_00001 SMILES_CANONICAL 'c1c[nH]c(=S)[nH]c1=O' M_TUL_00001 InChI 'InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)' M_TUL_00001 InChIKey ZEMGGZBWXRYJHK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TUL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TWO_00001 # _pdbx_chem_comp_model.id M_TWO_00001 _pdbx_chem_comp_model.comp_id TWO # _pdbx_chem_comp_model_reference.model_id M_TWO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DMXBZA01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TWO_00001 experiment_temperature 173.0 M_TWO_00001 publication_doi 10.1023/A:1015606103603 M_TWO_00001 r_factor 4.0 M_TWO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TWO_00001 O1 O 0 -1.094 2.447 4.153 1 M_TWO_00001 C7 C 0 -1.272 3.644 4.442 2 M_TWO_00001 O2 O 0 -0.583 4.253 5.374 3 M_TWO_00001 C5 C 0 -2.274 4.469 3.751 4 M_TWO_00001 C4 C 0 -3.075 3.876 2.765 5 M_TWO_00001 C3 C 0 -3.991 4.627 2.068 6 M_TWO_00001 O4 O 0 -4.832 4.170 1.099 7 M_TWO_00001 C9 C 0 -4.800 2.769 0.833 8 M_TWO_00001 C2 C 0 -4.111 6.011 2.347 9 M_TWO_00001 O3 O 0 -5.014 6.671 1.573 10 M_TWO_00001 C8 C 0 -5.213 8.061 1.831 11 M_TWO_00001 C1 C 0 -3.331 6.583 3.330 12 M_TWO_00001 C6 C 0 -2.421 5.816 4.030 13 M_TWO_00001 H1 H 0 0.074 3.667 5.703 14 M_TWO_00001 H2 H 0 -2.984 2.950 2.576 15 M_TWO_00001 H3 H 0 -3.899 2.511 0.546 16 M_TWO_00001 H4 H 0 -5.038 2.276 1.645 17 M_TWO_00001 H5 H 0 -5.442 2.557 0.123 18 M_TWO_00001 H6 H 0 -5.884 8.416 1.211 19 M_TWO_00001 H7 H 0 -4.367 8.541 1.706 20 M_TWO_00001 H8 H 0 -5.524 8.182 2.752 21 M_TWO_00001 H9 H 0 -3.420 7.509 3.526 22 M_TWO_00001 H10 H 0 -1.893 6.217 4.710 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TWO_00001 O1 C7 DOUB 1 M_TWO_00001 C7 C5 SING 2 M_TWO_00001 C7 O2 SING 3 M_TWO_00001 C6 C5 DOUB 4 M_TWO_00001 C6 C1 SING 5 M_TWO_00001 C5 C4 SING 6 M_TWO_00001 C1 C2 DOUB 7 M_TWO_00001 C4 C3 DOUB 8 M_TWO_00001 C2 C3 SING 9 M_TWO_00001 C2 O3 SING 10 M_TWO_00001 C8 O3 SING 11 M_TWO_00001 C3 O4 SING 12 M_TWO_00001 O4 C9 SING 13 M_TWO_00001 O2 H1 SING 14 M_TWO_00001 C4 H2 SING 15 M_TWO_00001 C9 H3 SING 16 M_TWO_00001 C9 H4 SING 17 M_TWO_00001 C9 H5 SING 18 M_TWO_00001 C8 H6 SING 19 M_TWO_00001 C8 H7 SING 20 M_TWO_00001 C8 H8 SING 21 M_TWO_00001 C1 H9 SING 22 M_TWO_00001 C6 H10 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TWO_00001 SMILES 'COc1ccc(cc1OC)C(=O)O' M_TWO_00001 SMILES_CANONICAL 'COc1ccc(cc1OC)C(=O)O' M_TWO_00001 InChI 'InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)' M_TWO_00001 InChIKey DAUAQNGYDSHRET-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TWO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TXL_00001 # _pdbx_chem_comp_model.id M_TXL_00001 _pdbx_chem_comp_model.comp_id TXL # _pdbx_chem_comp_model_reference.model_id M_TXL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DARGOT03 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TXL_00001 experiment_temperature 293.0 M_TXL_00001 publication_doi 10.1021/cg400814a M_TXL_00001 r_factor 2.5 M_TXL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TXL_00001 C1 C 0 3.554 -0.403 5.804 1 M_TXL_00001 C2 C 0 4.087 -1.825 5.390 2 M_TXL_00001 C3 C 0 5.503 -2.257 5.944 3 M_TXL_00001 C4 C 0 6.401 -2.807 4.797 4 M_TXL_00001 C5 C 0 7.586 -3.760 5.111 5 M_TXL_00001 C6 C 0 7.894 -4.102 6.565 6 M_TXL_00001 C7 C 0 7.051 -3.341 7.589 7 M_TXL_00001 C8 C 0 5.523 -3.249 7.175 8 M_TXL_00001 C9 C 0 4.795 -2.791 8.493 9 M_TXL_00001 C10 C 0 4.927 -1.384 9.043 10 M_TXL_00001 C11 C 0 4.558 -0.299 8.063 11 M_TXL_00001 C12 C 0 5.458 0.663 7.745 12 M_TXL_00001 C13 C 0 5.111 1.537 6.549 13 M_TXL_00001 C14 C 0 4.569 0.702 5.386 14 M_TXL_00001 C15 C 0 3.200 -0.342 7.334 15 M_TXL_00001 C16 C 0 2.269 -1.527 7.717 16 M_TXL_00001 C17 C 0 2.359 0.940 7.649 17 M_TXL_00001 C18 C 0 6.777 0.914 8.434 18 M_TXL_00001 C19 C 0 4.949 -4.652 6.864 19 M_TXL_00001 C20 C 0 5.861 -3.954 3.916 20 M_TXL_00001 O1 O 0 2.388 -0.134 5.012 21 M_TXL_00001 O2 O 0 4.207 -1.746 3.940 22 M_TXL_00001 O3 O 0 6.827 -1.707 3.924 23 M_TXL_00001 O4 O 0 6.916 -4.858 4.374 24 M_TXL_00001 O5 O 0 7.210 -3.972 8.864 25 M_TXL_00001 O6 O 0 4.234 -3.623 9.199 26 M_TXL_00001 O7 O 0 4.154 -1.279 10.258 27 M_TXL_00001 O8 O 0 6.318 2.210 6.051 28 M_TXL_00001 C21 C 0 6.496 3.479 6.490 29 M_TXL_00001 O9 O 0 5.704 4.083 7.171 30 M_TXL_00001 C22 C 0 7.865 4.015 6.103 31 M_TXL_00001 O10 O 0 7.988 5.353 6.533 32 M_TXL_00001 C23 C 0 8.152 4.001 4.581 33 M_TXL_00001 C24 C 0 9.564 4.550 4.378 34 M_TXL_00001 C25 C 0 10.672 3.704 4.530 35 M_TXL_00001 C26 C 0 11.962 4.220 4.526 36 M_TXL_00001 C27 C 0 12.172 5.592 4.378 37 M_TXL_00001 C28 C 0 11.087 6.431 4.199 38 M_TXL_00001 C29 C 0 9.787 5.920 4.191 39 M_TXL_00001 N1 N 0 7.109 4.757 3.892 40 M_TXL_00001 C30 C 0 6.652 4.356 2.673 41 M_TXL_00001 O11 O 0 6.877 3.266 2.183 42 M_TXL_00001 O12 O 0 5.872 5.343 2.147 43 M_TXL_00001 C31 C 0 5.117 5.162 0.876 44 M_TXL_00001 C32 C 0 6.087 4.976 -0.267 45 M_TXL_00001 C33 C 0 4.400 6.514 0.757 46 M_TXL_00001 C34 C 0 4.108 4.055 1.032 47 M_TXL_00001 C35 C 0 3.211 -2.277 3.187 48 M_TXL_00001 O13 O 0 2.256 -2.886 3.617 49 M_TXL_00001 C36 C 0 3.499 -2.090 1.741 50 M_TXL_00001 C37 C 0 2.855 -2.949 0.829 51 M_TXL_00001 C38 C 0 3.098 -2.845 -0.518 52 M_TXL_00001 C39 C 0 3.931 -1.827 -0.968 53 M_TXL_00001 C40 C 0 4.586 -0.981 -0.096 54 M_TXL_00001 C41 C 0 4.373 -1.128 1.299 55 M_TXL_00001 C42 C 0 7.848 -0.933 4.362 56 M_TXL_00001 O14 O 0 8.356 -1.048 5.450 57 M_TXL_00001 C43 C 0 8.242 0.078 3.307 58 M_TXL_00001 H2 H 0 3.404 -2.523 5.629 59 M_TXL_00001 H3 H 0 5.951 -1.402 6.259 60 M_TXL_00001 H5 H 0 8.419 -3.466 4.633 61 M_TXL_00001 H61 H 0 8.861 -3.912 6.741 62 M_TXL_00001 H62 H 0 7.752 -5.084 6.697 63 M_TXL_00001 H7 H 0 7.415 -2.408 7.657 64 M_TXL_00001 H10 H 0 5.899 -1.249 9.286 65 M_TXL_00001 H13 H 0 4.426 2.230 6.816 66 M_TXL_00001 H141 H 0 4.123 1.312 4.737 67 M_TXL_00001 H142 H 0 5.336 0.268 4.920 68 M_TXL_00001 H161 H 0 2.703 -2.383 7.462 69 M_TXL_00001 H162 H 0 1.412 -1.440 7.239 70 M_TXL_00001 H163 H 0 2.105 -1.516 8.685 71 M_TXL_00001 H171 H 0 2.434 1.160 8.605 72 M_TXL_00001 H172 H 0 2.694 1.695 7.115 73 M_TXL_00001 H173 H 0 1.412 0.777 7.426 74 M_TXL_00001 H181 H 0 6.904 1.886 8.553 75 M_TXL_00001 H182 H 0 7.510 0.548 7.880 76 M_TXL_00001 H183 H 0 6.774 0.472 9.306 77 M_TXL_00001 H191 H 0 4.998 -5.212 7.665 78 M_TXL_00001 H192 H 0 4.002 -4.562 6.581 79 M_TXL_00001 H193 H 0 5.474 -5.072 6.139 80 M_TXL_00001 H201 H 0 4.946 -4.256 4.167 81 M_TXL_00001 H202 H 0 5.907 -3.759 2.940 82 M_TXL_00001 HO1 H 0 1.750 -0.599 5.282 83 M_TXL_00001 HO5 H 0 7.527 -3.441 9.474 84 M_TXL_00001 HO7 H 0 3.794 -2.026 10.422 85 M_TXL_00001 H22 H 0 8.567 3.466 6.565 86 M_TXL_00001 HO0 H 0 7.718 5.416 7.326 87 M_TXL_00001 H23 H 0 8.125 3.046 4.259 88 M_TXL_00001 H25 H 0 10.533 2.765 4.637 89 M_TXL_00001 H26 H 0 12.707 3.632 4.625 90 M_TXL_00001 H27 H 0 13.062 5.951 4.398 91 M_TXL_00001 H28 H 0 11.234 7.365 4.075 92 M_TXL_00001 H29 H 0 9.043 6.512 4.056 93 M_TXL_00001 HN1 H 0 6.765 5.479 4.267 94 M_TXL_00001 H321 H 0 5.578 4.868 -1.107 95 M_TXL_00001 H322 H 0 6.678 5.760 -0.331 96 M_TXL_00001 H323 H 0 6.635 4.167 -0.112 97 M_TXL_00001 H331 H 0 5.067 7.225 0.622 98 M_TXL_00001 H332 H 0 3.889 6.690 1.582 99 M_TXL_00001 H333 H 0 3.777 6.486 -0.008 100 M_TXL_00001 H341 H 0 3.491 4.052 0.259 101 M_TXL_00001 H342 H 0 4.574 3.186 1.076 102 M_TXL_00001 H343 H 0 3.595 4.192 1.857 103 M_TXL_00001 H37 H 0 2.243 -3.606 1.143 104 M_TXL_00001 H38 H 0 2.703 -3.466 -1.131 105 M_TXL_00001 H39 H 0 4.054 -1.707 -1.908 106 M_TXL_00001 H40 H 0 5.171 -0.306 -0.426 107 M_TXL_00001 H41 H 0 4.833 -0.561 1.920 108 M_TXL_00001 H431 H 0 9.078 0.535 3.573 109 M_TXL_00001 H432 H 0 7.518 0.739 3.203 110 M_TXL_00001 H433 H 0 8.385 -0.382 2.446 111 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TXL_00001 C1 C2 SING 1 M_TXL_00001 C1 C14 SING 2 M_TXL_00001 C1 C15 SING 3 M_TXL_00001 C1 O1 SING 4 M_TXL_00001 C2 C3 SING 5 M_TXL_00001 C2 O2 SING 6 M_TXL_00001 C2 H2 SING 7 M_TXL_00001 C3 C4 SING 8 M_TXL_00001 C3 C8 SING 9 M_TXL_00001 C3 H3 SING 10 M_TXL_00001 C4 C5 SING 11 M_TXL_00001 C4 C20 SING 12 M_TXL_00001 C4 O3 SING 13 M_TXL_00001 C5 C6 SING 14 M_TXL_00001 C5 O4 SING 15 M_TXL_00001 C5 H5 SING 16 M_TXL_00001 C6 C7 SING 17 M_TXL_00001 C6 H61 SING 18 M_TXL_00001 C6 H62 SING 19 M_TXL_00001 C7 C8 SING 20 M_TXL_00001 C7 O5 SING 21 M_TXL_00001 C7 H7 SING 22 M_TXL_00001 C8 C9 SING 23 M_TXL_00001 C8 C19 SING 24 M_TXL_00001 C9 C10 SING 25 M_TXL_00001 C9 O6 DOUB 26 M_TXL_00001 C10 C11 SING 27 M_TXL_00001 C10 O7 SING 28 M_TXL_00001 C10 H10 SING 29 M_TXL_00001 C11 C12 DOUB 30 M_TXL_00001 C11 C15 SING 31 M_TXL_00001 C12 C13 SING 32 M_TXL_00001 C12 C18 SING 33 M_TXL_00001 C13 C14 SING 34 M_TXL_00001 C13 O8 SING 35 M_TXL_00001 C13 H13 SING 36 M_TXL_00001 C14 H141 SING 37 M_TXL_00001 C14 H142 SING 38 M_TXL_00001 C15 C16 SING 39 M_TXL_00001 C15 C17 SING 40 M_TXL_00001 C16 H161 SING 41 M_TXL_00001 C16 H162 SING 42 M_TXL_00001 C16 H163 SING 43 M_TXL_00001 C17 H171 SING 44 M_TXL_00001 C17 H172 SING 45 M_TXL_00001 C17 H173 SING 46 M_TXL_00001 C18 H181 SING 47 M_TXL_00001 C18 H182 SING 48 M_TXL_00001 C18 H183 SING 49 M_TXL_00001 C19 H191 SING 50 M_TXL_00001 C19 H192 SING 51 M_TXL_00001 C19 H193 SING 52 M_TXL_00001 C20 O4 SING 53 M_TXL_00001 C20 H201 SING 54 M_TXL_00001 C20 H202 SING 55 M_TXL_00001 O1 HO1 SING 56 M_TXL_00001 O2 C35 SING 57 M_TXL_00001 O3 C42 SING 58 M_TXL_00001 O5 HO5 SING 59 M_TXL_00001 O7 HO7 SING 60 M_TXL_00001 O8 C21 SING 61 M_TXL_00001 C21 O9 DOUB 62 M_TXL_00001 C21 C22 SING 63 M_TXL_00001 C22 O10 SING 64 M_TXL_00001 C22 C23 SING 65 M_TXL_00001 C22 H22 SING 66 M_TXL_00001 O10 HO0 SING 67 M_TXL_00001 C23 C24 SING 68 M_TXL_00001 C23 N1 SING 69 M_TXL_00001 C23 H23 SING 70 M_TXL_00001 C24 C25 SING 71 M_TXL_00001 C24 C29 DOUB 72 M_TXL_00001 C25 C26 DOUB 73 M_TXL_00001 C25 H25 SING 74 M_TXL_00001 C26 C27 SING 75 M_TXL_00001 C26 H26 SING 76 M_TXL_00001 C27 C28 DOUB 77 M_TXL_00001 C27 H27 SING 78 M_TXL_00001 C28 C29 SING 79 M_TXL_00001 C28 H28 SING 80 M_TXL_00001 C29 H29 SING 81 M_TXL_00001 N1 C30 SING 82 M_TXL_00001 N1 HN1 SING 83 M_TXL_00001 C30 O11 DOUB 84 M_TXL_00001 C30 O12 SING 85 M_TXL_00001 O12 C31 SING 86 M_TXL_00001 C31 C32 SING 87 M_TXL_00001 C31 C33 SING 88 M_TXL_00001 C31 C34 SING 89 M_TXL_00001 C32 H321 SING 90 M_TXL_00001 C32 H322 SING 91 M_TXL_00001 C32 H323 SING 92 M_TXL_00001 C33 H331 SING 93 M_TXL_00001 C33 H332 SING 94 M_TXL_00001 C33 H333 SING 95 M_TXL_00001 C34 H341 SING 96 M_TXL_00001 C34 H342 SING 97 M_TXL_00001 C34 H343 SING 98 M_TXL_00001 C35 O13 DOUB 99 M_TXL_00001 C35 C36 SING 100 M_TXL_00001 C36 C37 DOUB 101 M_TXL_00001 C36 C41 SING 102 M_TXL_00001 C37 C38 SING 103 M_TXL_00001 C37 H37 SING 104 M_TXL_00001 C38 C39 DOUB 105 M_TXL_00001 C38 H38 SING 106 M_TXL_00001 C39 C40 SING 107 M_TXL_00001 C39 H39 SING 108 M_TXL_00001 C40 C41 DOUB 109 M_TXL_00001 C40 H40 SING 110 M_TXL_00001 C41 H41 SING 111 M_TXL_00001 C42 O14 DOUB 112 M_TXL_00001 C42 C43 SING 113 M_TXL_00001 C43 H431 SING 114 M_TXL_00001 C43 H432 SING 115 M_TXL_00001 C43 H433 SING 116 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TXL_00001 SMILES ;CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O ; M_TXL_00001 SMILES_CANONICAL ;CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)OC(C)(C)C)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O ; M_TXL_00001 InChI ;InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 ; M_TXL_00001 InChIKey ZDZOTLJHXYCWBA-VCVYQWHSSA-N # _pdbx_chem_comp_model_audit.model_id M_TXL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TYI_00001 # _pdbx_chem_comp_model.id M_TYI_00001 _pdbx_chem_comp_model.comp_id TYI # _pdbx_chem_comp_model_reference.model_id M_TYI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DITYRS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TYI_00001 experiment_temperature 295.0 M_TYI_00001 publication_doi 10.1107/S0365110X67003743 M_TYI_00001 r_factor 7.8 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TYI_00001 N N 0 -9.825 -0.830 -1.315 1 M_TYI_00001 CA C 0 -8.631 -0.563 -0.315 2 M_TYI_00001 CB C 0 -7.995 0.660 -0.877 3 M_TYI_00001 CG C 0 -6.783 1.012 0.039 4 M_TYI_00001 CD1 C 0 -6.923 1.944 1.149 5 M_TYI_00001 CE1 C 0 -5.880 2.285 1.868 6 M_TYI_00001 CD2 C 0 -5.443 0.499 -0.166 7 M_TYI_00001 CE2 C 0 -4.313 0.911 0.645 8 M_TYI_00001 CZ C 0 -4.507 1.822 1.649 9 M_TYI_00001 OH O 0 -3.541 2.125 2.377 10 M_TYI_00001 C C 0 -9.314 -0.308 1.079 11 M_TYI_00001 O O 0 -10.137 0.623 1.189 12 M_TYI_00001 OXT O 0 -9.195 -1.186 1.905 13 M_TYI_00001 I1 I 0 -6.151 3.699 3.402 14 M_TYI_00001 I2 I 0 -2.556 0.000 0.239 15 M_TYI_00001 H H 0 -10.344 -1.628 -1.008 16 M_TYI_00001 H2 H 0 -9.461 -1.002 -2.230 17 M_TYI_00001 HA H 0 -7.943 -1.420 -0.275 18 M_TYI_00001 HB2 H 0 -7.649 0.467 -1.903 19 M_TYI_00001 HB3 H 0 -8.716 1.490 -0.883 20 M_TYI_00001 HD1 H 0 -7.893 2.359 1.383 21 M_TYI_00001 HD2 H 0 -5.278 -0.220 -0.954 22 M_TYI_00001 HH H 0 -3.820 2.762 3.025 23 M_TYI_00001 HXT H 0 -9.812 -1.041 2.613 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TYI_00001 N CA SING 1 M_TYI_00001 N H SING 2 M_TYI_00001 N H2 SING 3 M_TYI_00001 CA CB SING 4 M_TYI_00001 CA C SING 5 M_TYI_00001 CA HA SING 6 M_TYI_00001 CB CG SING 7 M_TYI_00001 CB HB2 SING 8 M_TYI_00001 CB HB3 SING 9 M_TYI_00001 CG CD1 DOUB 10 M_TYI_00001 CG CD2 SING 11 M_TYI_00001 CD1 CE1 SING 12 M_TYI_00001 CD1 HD1 SING 13 M_TYI_00001 CE1 CZ DOUB 14 M_TYI_00001 CE1 I1 SING 15 M_TYI_00001 CD2 CE2 DOUB 16 M_TYI_00001 CD2 HD2 SING 17 M_TYI_00001 CE2 CZ SING 18 M_TYI_00001 CE2 I2 SING 19 M_TYI_00001 CZ OH SING 20 M_TYI_00001 OH HH SING 21 M_TYI_00001 C O DOUB 22 M_TYI_00001 C OXT SING 23 M_TYI_00001 OXT HXT SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TYI_00001 SMILES 'c1c(cc(c(c1I)O)I)CC(C(=O)O)N' M_TYI_00001 SMILES_CANONICAL 'c1c(cc(c(c1I)O)I)C[C@@H](C(=O)O)N' M_TYI_00001 InChI ;InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 ; M_TYI_00001 InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N # _pdbx_chem_comp_model_audit.model_id M_TYI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TYL_00001 # _pdbx_chem_comp_model.id M_TYL_00001 _pdbx_chem_comp_model.comp_id TYL # _pdbx_chem_comp_model_reference.model_id M_TYL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HXACAN27 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TYL_00001 experiment_temperature 100.0 M_TYL_00001 publication_doi 10.1107/S0108768109008271 M_TYL_00001 r_factor 1.8 M_TYL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TYL_00001 C1 C 0 5.575 1.315 6.455 1 M_TYL_00001 C2 C 0 6.658 2.164 6.210 2 M_TYL_00001 C3 C 0 6.651 3.026 5.120 3 M_TYL_00001 C4 C 0 5.554 3.049 4.257 4 M_TYL_00001 C5 C 0 4.483 2.184 4.484 5 M_TYL_00001 C6 C 0 4.490 1.316 5.574 6 M_TYL_00001 N N 0 5.675 0.473 7.589 7 M_TYL_00001 C C 0 4.682 -0.131 8.270 8 M_TYL_00001 CM C 0 5.126 -0.932 9.467 9 M_TYL_00001 O4 O 0 5.486 3.900 3.188 10 M_TYL_00001 O O 0 3.488 -0.053 7.945 11 M_TYL_00001 H2 H 0 7.427 2.142 6.836 12 M_TYL_00001 H3 H 0 7.430 3.603 4.965 13 M_TYL_00001 H5 H 0 3.710 2.178 3.834 14 M_TYL_00001 H6 H 0 3.763 0.694 5.707 15 M_TYL_00001 HN H 0 6.519 0.384 7.899 16 M_TYL_00001 HM1 H 0 6.039 -0.780 9.715 17 M_TYL_00001 HM2 H 0 5.075 -1.899 9.290 18 M_TYL_00001 HM3 H 0 4.516 -0.790 10.202 19 M_TYL_00001 HO4 H 0 6.346 4.222 2.955 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TYL_00001 C1 C2 DOUB 1 M_TYL_00001 C1 C6 SING 2 M_TYL_00001 C1 N SING 3 M_TYL_00001 C2 C3 SING 4 M_TYL_00001 C2 H2 SING 5 M_TYL_00001 C3 C4 DOUB 6 M_TYL_00001 C3 H3 SING 7 M_TYL_00001 C4 C5 SING 8 M_TYL_00001 C4 O4 SING 9 M_TYL_00001 C5 C6 DOUB 10 M_TYL_00001 C5 H5 SING 11 M_TYL_00001 C6 H6 SING 12 M_TYL_00001 N C SING 13 M_TYL_00001 N HN SING 14 M_TYL_00001 C CM SING 15 M_TYL_00001 C O DOUB 16 M_TYL_00001 CM HM1 SING 17 M_TYL_00001 CM HM2 SING 18 M_TYL_00001 CM HM3 SING 19 M_TYL_00001 O4 HO4 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TYL_00001 SMILES 'CC(=O)Nc1ccc(cc1)O' M_TYL_00001 SMILES_CANONICAL 'CC(=O)Nc1ccc(cc1)O' M_TYL_00001 InChI 'InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)' M_TYL_00001 InChIKey RZVAJINKPMORJF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TYL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TYZ_00001 # _pdbx_chem_comp_model.id M_TYZ_00001 _pdbx_chem_comp_model.comp_id TYZ # _pdbx_chem_comp_model_reference.model_id M_TYZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIXFAR04 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TYZ_00001 experiment_temperature 100.0 M_TYZ_00001 publication_doi 10.1021/cg101540y M_TYZ_00001 r_factor 1.8 M_TYZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TYZ_00001 O1 O 0 5.289 9.205 10.935 1 M_TYZ_00001 O2 O 0 7.205 8.342 11.728 2 M_TYZ_00001 C7 C 0 6.118 8.282 11.004 3 M_TYZ_00001 C3 C 0 5.934 7.019 10.251 4 M_TYZ_00001 C4 C 0 4.859 6.900 9.365 5 M_TYZ_00001 C5 C 0 4.687 5.727 8.639 6 M_TYZ_00001 C6 C 0 5.577 4.657 8.804 7 M_TYZ_00001 C1 C 0 6.639 4.762 9.710 8 M_TYZ_00001 C2 C 0 6.816 5.945 10.422 9 M_TYZ_00001 C8 C 0 6.301 2.677 7.534 10 M_TYZ_00001 N N 0 5.337 3.472 8.073 11 M_TYZ_00001 O4 O 0 7.506 2.927 7.602 12 M_TYZ_00001 C9 C 0 5.794 1.434 6.849 13 M_TYZ_00001 H1 H 0 7.160 9.164 12.236 14 M_TYZ_00001 H4 H 0 4.179 7.720 9.203 15 M_TYZ_00001 H5 H 0 3.864 5.659 7.948 16 M_TYZ_00001 HA H 0 7.275 3.909 9.878 17 M_TYZ_00001 H2 H 0 7.617 5.999 11.139 18 M_TYZ_00001 HN H 0 4.363 3.249 7.942 19 M_TYZ_00001 H9C1 H 0 6.403 1.252 6.002 20 M_TYZ_00001 H9C2 H 0 5.891 0.623 7.522 21 M_TYZ_00001 H9C3 H 0 4.759 1.522 6.640 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TYZ_00001 O1 C7 DOUB 1 M_TYZ_00001 O2 C7 SING 2 M_TYZ_00001 O2 H1 SING 3 M_TYZ_00001 C7 C3 SING 4 M_TYZ_00001 C3 C4 SING 5 M_TYZ_00001 C3 C2 DOUB 6 M_TYZ_00001 C4 C5 DOUB 7 M_TYZ_00001 C4 H4 SING 8 M_TYZ_00001 C5 C6 SING 9 M_TYZ_00001 C5 H5 SING 10 M_TYZ_00001 C6 C1 DOUB 11 M_TYZ_00001 C6 N SING 12 M_TYZ_00001 C1 C2 SING 13 M_TYZ_00001 C1 HA SING 14 M_TYZ_00001 C2 H2 SING 15 M_TYZ_00001 C8 N SING 16 M_TYZ_00001 C8 O4 DOUB 17 M_TYZ_00001 C8 C9 SING 18 M_TYZ_00001 N HN SING 19 M_TYZ_00001 C9 H9C1 SING 20 M_TYZ_00001 C9 H9C2 SING 21 M_TYZ_00001 C9 H9C3 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TYZ_00001 SMILES 'CC(=O)Nc1ccc(cc1)C(=O)O' M_TYZ_00001 SMILES_CANONICAL 'CC(=O)Nc1ccc(cc1)C(=O)O' M_TYZ_00001 InChI 'InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)' M_TYZ_00001 InChIKey QCXJEYYXVJIFCE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TYZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_TZF_00001 # _pdbx_chem_comp_model.id M_TZF_00001 _pdbx_chem_comp_model.comp_id TZF # _pdbx_chem_comp_model_reference.model_id M_TZF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GOMCIU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TZF_00001 experiment_temperature 295.0 M_TZF_00001 publication_doi 10.1107/S0108270199003558 M_TZF_00001 r_factor 3.9 M_TZF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TZF_00001 CAD C 0 5.651 1.561 1.954 1 M_TZF_00001 CAB C 0 4.293 1.317 1.906 2 M_TZF_00001 CAJ C 0 3.662 0.693 2.972 3 M_TZF_00001 OAA O 0 2.321 0.447 3.002 4 M_TZF_00001 CAC C 0 4.404 0.291 4.067 5 M_TZF_00001 CAE C 0 5.764 0.524 4.118 6 M_TZF_00001 CAK C 0 6.377 1.178 3.062 7 M_TZF_00001 NAL N 0 7.767 1.508 3.151 8 M_TZF_00001 CAG C 0 8.482 1.819 4.229 9 M_TZF_00001 NAH N 0 9.720 2.119 3.898 10 M_TZF_00001 CAF C 0 9.710 1.976 2.556 11 M_TZF_00001 NAI N 0 8.558 1.605 2.044 12 M_TZF_00001 H1 H 0 6.116 1.990 1.219 13 M_TZF_00001 H2 H 0 3.767 1.582 1.134 14 M_TZF_00001 H3 H 0 1.870 0.868 2.207 15 M_TZF_00001 H4 H 0 3.964 -0.139 4.808 16 M_TZF_00001 H5 H 0 6.295 0.226 4.893 17 M_TZF_00001 H6 H 0 8.097 1.844 5.119 18 M_TZF_00001 H7 H 0 10.450 2.194 1.981 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TZF_00001 OAA CAJ SING 1 M_TZF_00001 CAC CAJ DOUB 2 M_TZF_00001 CAC CAE SING 3 M_TZF_00001 CAJ CAB SING 4 M_TZF_00001 CAE CAK DOUB 5 M_TZF_00001 CAB CAD DOUB 6 M_TZF_00001 CAK CAD SING 7 M_TZF_00001 CAK NAL SING 8 M_TZF_00001 NAL CAG SING 9 M_TZF_00001 NAL NAI SING 10 M_TZF_00001 CAG NAH DOUB 11 M_TZF_00001 NAI CAF DOUB 12 M_TZF_00001 NAH CAF SING 13 M_TZF_00001 CAD H1 SING 14 M_TZF_00001 CAB H2 SING 15 M_TZF_00001 OAA H3 SING 16 M_TZF_00001 CAC H4 SING 17 M_TZF_00001 CAE H5 SING 18 M_TZF_00001 CAG H6 SING 19 M_TZF_00001 CAF H7 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TZF_00001 SMILES 'c1cc(ccc1n2cncn2)O' M_TZF_00001 SMILES_CANONICAL 'c1cc(ccc1n2cncn2)O' M_TZF_00001 InChI 'InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6,12H' M_TZF_00001 InChIKey ZOPIBCDDKMAEII-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_TZF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_U33_00001 # _pdbx_chem_comp_model.id M_U33_00001 _pdbx_chem_comp_model.comp_id U33 # _pdbx_chem_comp_model_reference.model_id M_U33_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BROXUR11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_U33_00001 experiment_temperature 118.0 M_U33_00001 publication_doi 10.1107/S1600536807046077 M_U33_00001 r_factor 2.06 M_U33_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_U33_00001 N1 N 0 2.510 2.916 3.534 1 M_U33_00001 C2 C 0 3.502 2.700 4.477 2 M_U33_00001 N3 N 0 4.624 3.496 4.339 3 M_U33_00001 C4 C 0 4.842 4.473 3.396 4 M_U33_00001 C5 C 0 3.755 4.628 2.450 5 M_U33_00001 C6 C 0 2.639 3.872 2.555 6 M_U33_00001 O2 O 0 3.414 1.873 5.365 7 M_U33_00001 O4 O 0 5.887 5.121 3.396 8 M_U33_00001 "C1'" C 0 1.270 2.154 3.700 9 M_U33_00001 "C2'" C 0 0.099 2.939 4.273 10 M_U33_00001 "C3'" C 0 -1.062 2.046 3.873 11 M_U33_00001 "C4'" C 0 -0.601 1.492 2.507 12 M_U33_00001 "O3'" O 0 -1.172 1.025 4.875 13 M_U33_00001 "O4'" O 0 0.823 1.733 2.418 14 M_U33_00001 "C5'" C 0 -1.298 2.178 1.347 15 M_U33_00001 "O5'" O 0 -0.674 1.866 0.104 16 M_U33_00001 BR BR 0 3.979 5.902 1.091 17 M_U33_00001 H3 H 0 5.257 3.366 4.906 18 M_U33_00001 H6 H 0 1.943 4.003 1.953 19 M_U33_00001 "H1'" H 0 1.442 1.369 4.259 20 M_U33_00001 "H2'1" H 0 0.028 3.819 3.872 21 M_U33_00001 "H2'2" H 0 0.166 3.029 5.237 22 M_U33_00001 "H3'" H 0 -1.894 2.556 3.790 23 M_U33_00001 "H4'" H 0 -0.773 0.528 2.469 24 M_U33_00001 HA H 0 -1.776 0.508 4.673 25 M_U33_00001 "H5'1" H 0 -1.279 3.138 1.483 26 M_U33_00001 "H5'2" H 0 -2.226 1.898 1.319 27 M_U33_00001 "H5'" H 0 -0.701 1.056 -0.019 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_U33_00001 N1 C2 SING 1 M_U33_00001 N1 C6 SING 2 M_U33_00001 N1 "C1'" SING 3 M_U33_00001 C2 N3 SING 4 M_U33_00001 C2 O2 DOUB 5 M_U33_00001 N3 C4 SING 6 M_U33_00001 N3 H3 SING 7 M_U33_00001 C4 C5 SING 8 M_U33_00001 C4 O4 DOUB 9 M_U33_00001 C5 C6 DOUB 10 M_U33_00001 C5 BR SING 11 M_U33_00001 C6 H6 SING 12 M_U33_00001 "C1'" "C2'" SING 13 M_U33_00001 "C1'" "O4'" SING 14 M_U33_00001 "C1'" "H1'" SING 15 M_U33_00001 "C2'" "C3'" SING 16 M_U33_00001 "C2'" "H2'1" SING 17 M_U33_00001 "C2'" "H2'2" SING 18 M_U33_00001 "C3'" "C4'" SING 19 M_U33_00001 "C3'" "O3'" SING 20 M_U33_00001 "C3'" "H3'" SING 21 M_U33_00001 "C4'" "O4'" SING 22 M_U33_00001 "C4'" "C5'" SING 23 M_U33_00001 "C4'" "H4'" SING 24 M_U33_00001 "O3'" HA SING 25 M_U33_00001 "C5'" "O5'" SING 26 M_U33_00001 "C5'" "H5'1" SING 27 M_U33_00001 "C5'" "H5'2" SING 28 M_U33_00001 "O5'" "H5'" SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_U33_00001 SMILES 'c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)Br' M_U33_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)Br' M_U33_00001 InChI ;InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 ; M_U33_00001 InChIKey WOVKYSAHUYNSMH-RRKCRQDMSA-N # _pdbx_chem_comp_model_audit.model_id M_U33_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_U3P_00001 # _pdbx_chem_comp_model.id M_U3P_00001 _pdbx_chem_comp_model.comp_id U3P # _pdbx_chem_comp_model_reference.model_id M_U3P_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code URIDMP10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_U3P_00001 experiment_temperature 295.0 M_U3P_00001 publication_doi 10.1021/ja00508a006 M_U3P_00001 r_factor 5.1 M_U3P_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_U3P_00001 N1 N 0 2.413 3.376 13.649 1 M_U3P_00001 C2 C 0 2.558 2.534 14.747 2 M_U3P_00001 N3 N 0 2.635 3.203 15.951 3 M_U3P_00001 C4 C 0 2.610 4.550 16.157 4 M_U3P_00001 C5 C 0 2.548 5.355 14.959 5 M_U3P_00001 C6 C 0 2.459 4.731 13.773 6 M_U3P_00001 O2 O 0 2.595 1.321 14.665 7 M_U3P_00001 O4 O 0 2.636 5.001 17.306 8 M_U3P_00001 P P 0 0.356 0.887 8.856 9 M_U3P_00001 O1P O 0 0.635 1.491 7.485 10 M_U3P_00001 O2P O 0 0.686 -0.562 8.886 11 M_U3P_00001 O3P O 0 -1.057 1.227 9.234 12 M_U3P_00001 "O5'" O 0 2.350 5.753 10.550 13 M_U3P_00001 "C5'" C 0 3.043 4.832 9.694 14 M_U3P_00001 "C4'" C 0 2.805 3.409 10.130 15 M_U3P_00001 "O4'" O 0 3.309 3.229 11.485 16 M_U3P_00001 "C3'" C 0 1.357 2.949 10.163 17 M_U3P_00001 "O3'" O 0 1.350 1.522 9.885 18 M_U3P_00001 "C2'" C 0 0.967 3.161 11.618 19 M_U3P_00001 "O2'" O 0 -0.108 2.363 12.075 20 M_U3P_00001 "C1'" C 0 2.259 2.757 12.329 21 M_U3P_00001 HN3 H 0 2.711 2.650 16.641 22 M_U3P_00001 H5 H 0 2.521 6.233 15.128 23 M_U3P_00001 H6 H 0 2.410 5.128 12.859 24 M_U3P_00001 HOP1 H 0 0.147 2.352 7.110 25 M_U3P_00001 HOP3 H 0 -1.392 1.105 9.652 26 M_U3P_00001 "HO5'" H 0 1.699 6.054 10.196 27 M_U3P_00001 "H5'1" H 0 2.729 4.942 8.714 28 M_U3P_00001 "H5'2" H 0 4.048 5.009 9.712 29 M_U3P_00001 "H4'" H 0 3.398 2.814 9.652 30 M_U3P_00001 "H3'" H 0 0.779 3.389 9.621 31 M_U3P_00001 "H2'" H 0 0.791 4.195 11.860 32 M_U3P_00001 "HO2'" H 0 -1.110 2.837 11.860 33 M_U3P_00001 "H1'" H 0 2.398 1.806 12.465 34 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_U3P_00001 N1 C2 SING 1 M_U3P_00001 N1 C6 SING 2 M_U3P_00001 N1 "C1'" SING 3 M_U3P_00001 C2 N3 SING 4 M_U3P_00001 C2 O2 DOUB 5 M_U3P_00001 N3 C4 SING 6 M_U3P_00001 N3 HN3 SING 7 M_U3P_00001 C4 C5 SING 8 M_U3P_00001 C4 O4 DOUB 9 M_U3P_00001 C5 C6 DOUB 10 M_U3P_00001 C5 H5 SING 11 M_U3P_00001 C6 H6 SING 12 M_U3P_00001 P O1P SING 13 M_U3P_00001 P O2P DOUB 14 M_U3P_00001 P O3P SING 15 M_U3P_00001 P "O3'" SING 16 M_U3P_00001 O1P HOP1 SING 17 M_U3P_00001 O3P HOP3 SING 18 M_U3P_00001 "O5'" "C5'" SING 19 M_U3P_00001 "O5'" "HO5'" SING 20 M_U3P_00001 "C5'" "C4'" SING 21 M_U3P_00001 "C5'" "H5'1" SING 22 M_U3P_00001 "C5'" "H5'2" SING 23 M_U3P_00001 "C4'" "O4'" SING 24 M_U3P_00001 "C4'" "C3'" SING 25 M_U3P_00001 "C4'" "H4'" SING 26 M_U3P_00001 "O4'" "C1'" SING 27 M_U3P_00001 "C3'" "O3'" SING 28 M_U3P_00001 "C3'" "C2'" SING 29 M_U3P_00001 "C3'" "H3'" SING 30 M_U3P_00001 "C2'" "O2'" SING 31 M_U3P_00001 "C2'" "C1'" SING 32 M_U3P_00001 "C2'" "H2'" SING 33 M_U3P_00001 "O2'" "HO2'" SING 34 M_U3P_00001 "C1'" "H1'" SING 35 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_U3P_00001 SMILES 'c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)OP(=O)(O)O)O' M_U3P_00001 SMILES_CANONICAL 'c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O' M_U3P_00001 InChI ;InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; M_U3P_00001 InChIKey FOGRQMPFHUHIGU-XVFCMESISA-N # _pdbx_chem_comp_model_audit.model_id M_U3P_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_UC4_00001 # _pdbx_chem_comp_model.id M_UC4_00001 _pdbx_chem_comp_model.comp_id UC4 # _pdbx_chem_comp_model_reference.model_id M_UC4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SOHZUK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_UC4_00001 experiment_temperature 295.0 M_UC4_00001 publication_doi 10.1107/S0108270191002664 M_UC4_00001 r_factor 4.4 M_UC4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_UC4_00001 CL CL 0 9.543 0.388 7.363 1 M_UC4_00001 C1 C 0 9.294 3.055 6.674 2 M_UC4_00001 C2 C 0 8.835 1.748 6.538 3 M_UC4_00001 C3 C 0 7.749 1.479 5.718 4 M_UC4_00001 C4 C 0 7.140 2.474 5.013 5 M_UC4_00001 C5 C 0 7.581 3.788 5.130 6 M_UC4_00001 C6 C 0 8.635 4.072 5.979 7 M_UC4_00001 O7 O 0 10.493 4.597 8.030 8 M_UC4_00001 C7 C 0 10.446 3.509 7.530 9 M_UC4_00001 O8 O 0 11.387 2.596 7.633 10 M_UC4_00001 C8 C 0 12.538 2.873 8.500 11 M_UC4_00001 C9 C 0 12.216 2.396 9.878 12 M_UC4_00001 C10 C 0 13.673 2.172 7.852 13 M_UC4_00001 OA O 0 5.689 8.781 2.140 14 M_UC4_00001 CB C 0 6.439 8.047 3.020 15 M_UC4_00001 CC C 0 6.503 6.707 3.025 16 M_UC4_00001 S S 0 5.606 5.675 1.917 17 M_UC4_00001 CD C 0 4.431 6.876 1.321 18 M_UC4_00001 CE C 0 5.091 8.159 1.017 19 M_UC4_00001 CF C 0 7.137 8.965 3.952 20 M_UC4_00001 OG O 0 8.460 6.436 4.376 21 M_UC4_00001 CG C 0 7.394 5.990 3.983 22 M_UC4_00001 N N 0 6.915 4.771 4.366 23 M_UC4_00001 H3 H 0 7.471 0.631 5.715 24 M_UC4_00001 H4 H 0 6.384 2.319 4.481 25 M_UC4_00001 H6 H 0 8.931 4.943 6.110 26 M_UC4_00001 H8 H 0 12.672 3.885 8.436 27 M_UC4_00001 H91 H 0 12.923 2.543 10.488 28 M_UC4_00001 H92 H 0 11.982 1.424 9.801 29 M_UC4_00001 H93 H 0 11.508 2.889 10.205 30 M_UC4_00001 H101 H 0 13.593 1.261 7.861 31 M_UC4_00001 H102 H 0 13.745 2.299 6.920 32 M_UC4_00001 H103 H 0 14.545 2.319 8.304 33 M_UC4_00001 HD1 H 0 3.910 7.405 2.024 34 M_UC4_00001 HD2 H 0 4.139 6.469 0.395 35 M_UC4_00001 HE1 H 0 5.516 7.242 0.405 36 M_UC4_00001 HE2 H 0 4.512 8.808 0.659 37 M_UC4_00001 HF1 H 0 6.599 9.662 4.048 38 M_UC4_00001 HF2 H 0 7.919 9.398 3.625 39 M_UC4_00001 HF3 H 0 7.483 8.605 4.707 40 M_UC4_00001 HN H 0 6.068 4.557 4.133 41 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_UC4_00001 CL C2 SING 1 M_UC4_00001 C1 C2 DOUB 2 M_UC4_00001 C1 C6 SING 3 M_UC4_00001 C1 C7 SING 4 M_UC4_00001 C2 C3 SING 5 M_UC4_00001 C3 C4 DOUB 6 M_UC4_00001 C3 H3 SING 7 M_UC4_00001 C4 C5 SING 8 M_UC4_00001 C4 H4 SING 9 M_UC4_00001 C5 C6 DOUB 10 M_UC4_00001 C5 N SING 11 M_UC4_00001 C6 H6 SING 12 M_UC4_00001 O7 C7 DOUB 13 M_UC4_00001 C7 O8 SING 14 M_UC4_00001 O8 C8 SING 15 M_UC4_00001 C8 C9 SING 16 M_UC4_00001 C8 C10 SING 17 M_UC4_00001 C8 H8 SING 18 M_UC4_00001 C9 H91 SING 19 M_UC4_00001 C9 H92 SING 20 M_UC4_00001 C9 H93 SING 21 M_UC4_00001 C10 H101 SING 22 M_UC4_00001 C10 H102 SING 23 M_UC4_00001 C10 H103 SING 24 M_UC4_00001 OA CB SING 25 M_UC4_00001 OA CE SING 26 M_UC4_00001 CB CC DOUB 27 M_UC4_00001 CB CF SING 28 M_UC4_00001 CC S SING 29 M_UC4_00001 CC CG SING 30 M_UC4_00001 S CD SING 31 M_UC4_00001 CD CE SING 32 M_UC4_00001 CD HD1 SING 33 M_UC4_00001 CD HD2 SING 34 M_UC4_00001 CE HE1 SING 35 M_UC4_00001 CE HE2 SING 36 M_UC4_00001 CF HF1 SING 37 M_UC4_00001 CF HF2 SING 38 M_UC4_00001 CF HF3 SING 39 M_UC4_00001 OG CG DOUB 40 M_UC4_00001 CG N SING 41 M_UC4_00001 N HN SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_UC4_00001 SMILES 'CC1=C(SCCO1)C(=O)Nc2ccc(c(c2)C(=O)OC(C)C)Cl' M_UC4_00001 SMILES_CANONICAL 'CC1=C(SCCO1)C(=O)Nc2ccc(c(c2)C(=O)OC(C)C)Cl' M_UC4_00001 InChI ;InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19) ; M_UC4_00001 InChIKey FMQGUMRNTBJHEA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_UC4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_UEG_00001 # _pdbx_chem_comp_model.id M_UEG_00001 _pdbx_chem_comp_model.comp_id UEG # _pdbx_chem_comp_model_reference.model_id M_UEG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BITZAF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_UEG_00001 experiment_temperature 295.0 M_UEG_00001 publication_doi 10.1107/S0567740882009753 M_UEG_00001 r_factor 4.8 M_UEG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_UEG_00001 OP4 O 0 0.585 0.828 7.409 1 M_UEG_00001 C5A C 0 1.041 1.070 8.734 2 M_UEG_00001 C5 C 0 2.234 2.014 8.766 3 M_UEG_00001 C6 C 0 2.708 2.593 7.619 4 M_UEG_00001 N1 N 0 3.747 3.441 7.599 5 M_UEG_00001 C2 C 0 4.377 3.728 8.738 6 M_UEG_00001 C3 C 0 3.953 3.176 9.946 7 M_UEG_00001 C4 C 0 2.853 2.329 9.983 8 M_UEG_00001 C4A C 0 2.332 1.752 11.285 9 M_UEG_00001 O4A O 0 2.636 2.581 12.361 10 M_UEG_00001 O3 O 0 4.680 3.488 11.069 11 M_UEG_00001 C2A C 0 5.556 4.663 8.697 12 M_UEG_00001 HP4 H 0 0.000 1.628 7.338 13 M_UEG_00001 H5A H 0 1.324 0.130 9.187 14 M_UEG_00001 H5B H 0 0.235 1.512 9.300 15 M_UEG_00001 H6 H 0 2.228 2.354 6.689 16 M_UEG_00001 H2A H 0 6.213 4.047 8.100 17 M_UEG_00001 H2B H 0 5.359 5.592 8.185 18 M_UEG_00001 H2C H 0 6.028 4.875 9.653 19 M_UEG_00001 H3 H 0 4.159 3.182 11.812 20 M_UEG_00001 H4A H 0 2.785 0.786 11.445 21 M_UEG_00001 H4B H 0 1.263 1.642 11.219 22 M_UEG_00001 H5 H 0 2.599 2.047 13.195 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_UEG_00001 OP4 C5A SING 1 M_UEG_00001 C5A C5 SING 2 M_UEG_00001 C5 C6 SING 3 M_UEG_00001 C5 C4 DOUB 4 M_UEG_00001 C6 N1 DOUB 5 M_UEG_00001 N1 C2 SING 6 M_UEG_00001 C2 C3 DOUB 7 M_UEG_00001 C2 C2A SING 8 M_UEG_00001 C3 C4 SING 9 M_UEG_00001 C3 O3 SING 10 M_UEG_00001 C4 C4A SING 11 M_UEG_00001 C4A O4A SING 12 M_UEG_00001 C4A H4A SING 13 M_UEG_00001 C4A H4B SING 14 M_UEG_00001 OP4 HP4 SING 15 M_UEG_00001 C5A H5A SING 16 M_UEG_00001 C5A H5B SING 17 M_UEG_00001 C6 H6 SING 18 M_UEG_00001 C2A H2A SING 19 M_UEG_00001 C2A H2B SING 20 M_UEG_00001 C2A H2C SING 21 M_UEG_00001 O3 H3 SING 22 M_UEG_00001 O4A H5 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_UEG_00001 SMILES 'Cc1c(c(c(cn1)CO)CO)O' M_UEG_00001 SMILES_CANONICAL 'Cc1c(c(c(cn1)CO)CO)O' M_UEG_00001 InChI 'InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3' M_UEG_00001 InChIKey LXNHXLLTXMVWPM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_UEG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_UNU_00001 # _pdbx_chem_comp_model.id M_UNU_00001 _pdbx_chem_comp_model.comp_id UNU # _pdbx_chem_comp_model_reference.model_id M_UNU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ENAHAD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_UNU_00001 experiment_temperature 100.0 M_UNU_00001 publication_doi 10.1021/cg1010192 M_UNU_00001 r_factor 3.36 M_UNU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_UNU_00001 O08 O 0 15.120 9.000 2.696 1 M_UNU_00001 C07 C 0 15.589 8.906 1.550 2 M_UNU_00001 N09 N 0 14.975 9.408 0.482 3 M_UNU_00001 C06 C 0 16.898 8.203 1.333 4 M_UNU_00001 C01 C 0 17.746 8.538 0.276 5 M_UNU_00001 C05 C 0 17.281 7.213 2.229 6 M_UNU_00001 C04 C 0 18.491 6.554 2.067 7 M_UNU_00001 C03 C 0 19.334 6.898 1.029 8 M_UNU_00001 C02 C 0 18.971 7.888 0.131 9 M_UNU_00001 H091 H 0 14.205 9.826 0.573 10 M_UNU_00001 H092 H 0 15.337 9.323 -0.315 11 M_UNU_00001 H01 H 0 17.487 9.210 -0.345 12 M_UNU_00001 H05 H 0 16.712 6.987 2.955 13 M_UNU_00001 H04 H 0 18.740 5.864 2.671 14 M_UNU_00001 H03 H 0 20.168 6.453 0.931 15 M_UNU_00001 H02 H 0 19.553 8.122 -0.582 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_UNU_00001 O08 C07 DOUB 1 M_UNU_00001 C07 N09 SING 2 M_UNU_00001 C07 C06 SING 3 M_UNU_00001 N09 H091 SING 4 M_UNU_00001 N09 H092 SING 5 M_UNU_00001 C06 C01 DOUB 6 M_UNU_00001 C06 C05 SING 7 M_UNU_00001 C01 C02 SING 8 M_UNU_00001 C01 H01 SING 9 M_UNU_00001 C05 C04 DOUB 10 M_UNU_00001 C05 H05 SING 11 M_UNU_00001 C04 C03 SING 12 M_UNU_00001 C04 H04 SING 13 M_UNU_00001 C03 C02 DOUB 14 M_UNU_00001 C03 H03 SING 15 M_UNU_00001 C02 H02 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_UNU_00001 SMILES 'c1ccc(cc1)C(=O)N' M_UNU_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)N' M_UNU_00001 InChI 'InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)' M_UNU_00001 InChIKey KXDAEFPNCMNJSK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_UNU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_UP6_00001 # _pdbx_chem_comp_model.id M_UP6_00001 _pdbx_chem_comp_model.comp_id UP6 # _pdbx_chem_comp_model_reference.model_id M_UP6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AZURPH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_UP6_00001 experiment_temperature 295.0 M_UP6_00001 publication_doi 10.1002/bip.1979.360180814 M_UP6_00001 r_factor 6.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_UP6_00001 N1 N 0 3.638 2.885 4.294 1 M_UP6_00001 C2 C 0 2.488 3.598 4.519 2 M_UP6_00001 N3 N 0 1.622 3.057 5.451 3 M_UP6_00001 C4 C 0 1.810 1.820 6.009 4 M_UP6_00001 C5 C 0 3.053 1.158 5.628 5 M_UP6_00001 N6 N 0 3.905 1.654 4.814 6 M_UP6_00001 O2 O 0 2.245 4.644 3.941 7 M_UP6_00001 O4 O 0 0.975 1.334 6.761 8 M_UP6_00001 "C1'" C 0 4.515 3.320 3.190 9 M_UP6_00001 "C2'" C 0 5.947 2.818 3.296 10 M_UP6_00001 "C3'" C 0 5.869 1.475 2.526 11 M_UP6_00001 "C4'" C 0 4.898 1.826 1.390 12 M_UP6_00001 "O2'" O 0 6.768 3.684 2.526 13 M_UP6_00001 "O3'" O 0 7.112 1.026 1.991 14 M_UP6_00001 "O4'" O 0 4.016 2.841 1.965 15 M_UP6_00001 "C5'" C 0 4.061 0.683 0.871 16 M_UP6_00001 "O5'" O 0 3.358 1.137 -0.305 17 M_UP6_00001 P P 0 1.977 0.424 -0.746 18 M_UP6_00001 O1P O 0 2.173 -1.068 -0.733 19 M_UP6_00001 O2P O 0 1.767 0.969 -2.149 20 M_UP6_00001 O3P O 0 0.899 0.899 0.221 21 M_UP6_00001 HN3 H 0 0.824 3.591 5.729 22 M_UP6_00001 H5 H 0 3.267 0.192 6.059 23 M_UP6_00001 "H1'" H 0 4.539 4.419 3.173 24 M_UP6_00001 "H2'" H 0 6.276 2.684 4.337 25 M_UP6_00001 "H3'" H 0 5.417 0.710 3.174 26 M_UP6_00001 "H4'" H 0 5.470 2.260 0.557 27 M_UP6_00001 "HO2'" H 0 7.671 3.393 2.575 28 M_UP6_00001 "HO3'" H 0 6.983 0.202 1.537 29 M_UP6_00001 "H5'1" H 0 3.339 0.372 1.640 30 M_UP6_00001 "H5'2" H 0 4.710 -0.166 0.612 31 M_UP6_00001 HOP2 H 0 1.798 0.255 -2.775 32 M_UP6_00001 HOP3 H 0 0.528 0.151 0.675 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_UP6_00001 N1 C2 SING 1 M_UP6_00001 N1 N6 SING 2 M_UP6_00001 N1 "C1'" SING 3 M_UP6_00001 C2 N3 SING 4 M_UP6_00001 C2 O2 DOUB 5 M_UP6_00001 N3 C4 SING 6 M_UP6_00001 N3 HN3 SING 7 M_UP6_00001 C4 C5 SING 8 M_UP6_00001 C4 O4 DOUB 9 M_UP6_00001 C5 N6 DOUB 10 M_UP6_00001 C5 H5 SING 11 M_UP6_00001 "C1'" "C2'" SING 12 M_UP6_00001 "C1'" "O4'" SING 13 M_UP6_00001 "C1'" "H1'" SING 14 M_UP6_00001 "C2'" "C3'" SING 15 M_UP6_00001 "C2'" "O2'" SING 16 M_UP6_00001 "C2'" "H2'" SING 17 M_UP6_00001 "C3'" "C4'" SING 18 M_UP6_00001 "C3'" "O3'" SING 19 M_UP6_00001 "C3'" "H3'" SING 20 M_UP6_00001 "C4'" "O4'" SING 21 M_UP6_00001 "C4'" "C5'" SING 22 M_UP6_00001 "C4'" "H4'" SING 23 M_UP6_00001 "O2'" "HO2'" SING 24 M_UP6_00001 "O3'" "HO3'" SING 25 M_UP6_00001 "C5'" "O5'" SING 26 M_UP6_00001 "C5'" "H5'1" SING 27 M_UP6_00001 "C5'" "H5'2" SING 28 M_UP6_00001 "O5'" P SING 29 M_UP6_00001 P O1P DOUB 30 M_UP6_00001 P O2P SING 31 M_UP6_00001 P O3P SING 32 M_UP6_00001 O2P HOP2 SING 33 M_UP6_00001 O3P HOP3 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_UP6_00001 SMILES 'c1c(=O)[nH]c(=O)n(n1)C2C(C(C(O2)COP(=O)(O)O)O)O' M_UP6_00001 SMILES_CANONICAL 'c1c(=O)[nH]c(=O)n(n1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O' M_UP6_00001 InChI ;InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1 ; M_UP6_00001 InChIKey LRVZOSYMNMNQFR-SHUUEZRQSA-N # _pdbx_chem_comp_model_audit.model_id M_UP6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_URA_00001 # _pdbx_chem_comp_model.id M_URA_00001 _pdbx_chem_comp_model.comp_id URA # _pdbx_chem_comp_model_reference.model_id M_URA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YAZRAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_URA_00001 experiment_temperature 295.0 M_URA_00001 publication_doi None M_URA_00001 r_factor 3.35 M_URA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_URA_00001 N1 N 0 4.080 7.881 7.678 1 M_URA_00001 C2 C 0 4.239 6.988 6.642 2 M_URA_00001 O2 O 0 3.753 5.871 6.607 3 M_URA_00001 N3 N 0 5.011 7.464 5.612 4 M_URA_00001 C4 C 0 5.626 8.692 5.556 5 M_URA_00001 O4 O 0 6.281 8.997 4.575 6 M_URA_00001 C5 C 0 5.393 9.534 6.689 7 M_URA_00001 C6 C 0 4.637 9.105 7.677 8 M_URA_00001 HN1 H 0 3.571 7.620 8.373 9 M_URA_00001 HN3 H 0 5.186 6.983 4.872 10 M_URA_00001 H5 H 0 5.784 10.411 6.718 11 M_URA_00001 H6 H 0 4.489 9.685 8.427 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_URA_00001 N1 C2 SING 1 M_URA_00001 N1 C6 SING 2 M_URA_00001 N1 HN1 SING 3 M_URA_00001 C2 O2 DOUB 4 M_URA_00001 C2 N3 SING 5 M_URA_00001 N3 C4 SING 6 M_URA_00001 N3 HN3 SING 7 M_URA_00001 C4 O4 DOUB 8 M_URA_00001 C4 C5 SING 9 M_URA_00001 C5 C6 DOUB 10 M_URA_00001 C5 H5 SING 11 M_URA_00001 C6 H6 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_URA_00001 SMILES 'c1c[nH]c(=O)[nH]c1=O' M_URA_00001 SMILES_CANONICAL 'c1c[nH]c(=O)[nH]c1=O' M_URA_00001 InChI 'InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)' M_URA_00001 InChIKey ISAKRJDGNUQOIC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_URA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_URB_00001 # _pdbx_chem_comp_model.id M_URB_00001 _pdbx_chem_comp_model.comp_id URB # _pdbx_chem_comp_model_reference.model_id M_URB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ADOSBU01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_URB_00001 experiment_temperature 100.0 M_URB_00001 publication_doi 10.1016/j.molstruc.2012.01.035 M_URB_00001 r_factor 3.91 M_URB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_URB_00001 O4 O 0 7.859 7.189 1.942 1 M_URB_00001 C4 C 0 6.803 6.993 1.364 2 M_URB_00001 C5 C 0 6.136 5.725 1.250 3 M_URB_00001 BR BR 0 6.935 4.206 1.995 4 M_URB_00001 C6 C 0 4.953 5.629 0.624 5 M_URB_00001 N1 N 0 4.379 6.717 0.039 6 M_URB_00001 C2 C 0 4.942 7.950 0.064 7 M_URB_00001 O2 O 0 4.421 8.912 -0.483 8 M_URB_00001 N3 N 0 6.135 8.033 0.744 9 M_URB_00001 H6 H 0 4.518 4.808 0.589 10 M_URB_00001 HN1 H 0 3.626 6.616 -0.365 11 M_URB_00001 HN3 H 0 6.502 8.809 0.788 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_URB_00001 O4 C4 DOUB 1 M_URB_00001 C4 C5 SING 2 M_URB_00001 C4 N3 SING 3 M_URB_00001 C5 BR SING 4 M_URB_00001 C5 C6 DOUB 5 M_URB_00001 C6 N1 SING 6 M_URB_00001 N1 C2 SING 7 M_URB_00001 C2 O2 DOUB 8 M_URB_00001 C2 N3 SING 9 M_URB_00001 C6 H6 SING 10 M_URB_00001 N1 HN1 SING 11 M_URB_00001 N3 HN3 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_URB_00001 SMILES 'c1c(c(=O)[nH]c(=O)[nH]1)Br' M_URB_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)[nH]1)Br' M_URB_00001 InChI 'InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)' M_URB_00001 InChIKey LQLQRFGHAALLLE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_URB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_URC_00001 # _pdbx_chem_comp_model.id M_URC_00001 _pdbx_chem_comp_model.comp_id URC # _pdbx_chem_comp_model_reference.model_id M_URC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code URICAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_URC_00001 experiment_temperature 295.0 M_URC_00001 publication_doi 10.1107/S0365110X66000914 M_URC_00001 r_factor 6.6 M_URC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_URC_00001 N1 N 0 6.520 2.696 -1.356 1 M_URC_00001 C2 C 0 5.406 3.124 -0.689 2 M_URC_00001 C6 C 0 6.602 1.973 -2.548 3 M_URC_00001 N3 N 0 4.194 2.716 -1.212 4 M_URC_00001 O11 O 0 5.465 3.824 0.312 5 M_URC_00001 C4 C 0 4.197 1.973 -2.346 6 M_URC_00001 C5 C 0 5.322 1.610 -3.018 7 M_URC_00001 N9 N 0 3.131 1.493 -3.043 8 M_URC_00001 O13 O 0 7.681 1.705 -3.083 9 M_URC_00001 N7 N 0 4.938 0.914 -4.154 10 M_URC_00001 C8 C 0 3.583 0.822 -4.156 11 M_URC_00001 O24 O 0 2.877 0.248 -5.000 12 M_URC_00001 HN1 H 0 7.427 2.969 -1.014 13 M_URC_00001 HN3 H 0 3.450 3.168 -0.918 14 M_URC_00001 HN9 H 0 2.389 1.577 -2.861 15 M_URC_00001 HN7 H 0 5.723 0.452 -4.809 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_URC_00001 N1 C2 SING 1 M_URC_00001 N1 C6 SING 2 M_URC_00001 N1 HN1 SING 3 M_URC_00001 C2 N3 SING 4 M_URC_00001 C2 O11 DOUB 5 M_URC_00001 C6 C5 SING 6 M_URC_00001 C6 O13 DOUB 7 M_URC_00001 N3 C4 SING 8 M_URC_00001 N3 HN3 SING 9 M_URC_00001 C4 C5 DOUB 10 M_URC_00001 C4 N9 SING 11 M_URC_00001 C5 N7 SING 12 M_URC_00001 N9 C8 SING 13 M_URC_00001 N9 HN9 SING 14 M_URC_00001 N7 C8 SING 15 M_URC_00001 N7 HN7 SING 16 M_URC_00001 C8 O24 DOUB 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_URC_00001 SMILES 'c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O' M_URC_00001 SMILES_CANONICAL 'c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O' M_URC_00001 InChI 'InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)' M_URC_00001 InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_URC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_URE_00001 # _pdbx_chem_comp_model.id M_URE_00001 _pdbx_chem_comp_model.comp_id URE # _pdbx_chem_comp_model_reference.model_id M_URE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ESOURE11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_URE_00001 experiment_temperature 100.0 M_URE_00001 publication_doi 10.1021/jp065638x M_URE_00001 r_factor 1.42 M_URE_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_URE_00001 C C 0 0.042 -7.956 -6.023 1 M_URE_00001 O O 0 -0.379 -9.003 -5.470 2 M_URE_00001 N1 N 0 1.326 -7.855 -6.420 3 M_URE_00001 N2 N 0 -0.765 -6.910 -6.263 4 M_URE_00001 HN11 H 0 1.683 -7.062 -6.934 5 M_URE_00001 HN12 H 0 1.964 -8.632 -6.322 6 M_URE_00001 HN21 H 0 -1.724 -6.905 -5.948 7 M_URE_00001 HN22 H 0 -0.416 -6.014 -6.575 8 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_URE_00001 C O DOUB 1 M_URE_00001 C N1 SING 2 M_URE_00001 C N2 SING 3 M_URE_00001 N1 HN11 SING 4 M_URE_00001 N1 HN12 SING 5 M_URE_00001 N2 HN21 SING 6 M_URE_00001 N2 HN22 SING 7 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_URE_00001 SMILES 'C(=O)(N)N' M_URE_00001 SMILES_CANONICAL 'C(=O)(N)N' M_URE_00001 InChI 'InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)' M_URE_00001 InChIKey XSQUKJJJFZCRTK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_URE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_URF_00001 # _pdbx_chem_comp_model.id M_URF_00001 _pdbx_chem_comp_model.comp_id URF # _pdbx_chem_comp_model_reference.model_id M_URF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BIKHIN01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_URF_00001 experiment_temperature 150.0 M_URF_00001 publication_doi 10.1107/S1600536805032198 M_URF_00001 r_factor 2.8 M_URF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_URF_00001 N1 N 0 5.387 5.085 4.556 1 M_URF_00001 C2 C 0 5.901 3.975 5.143 2 M_URF_00001 N3 N 0 5.207 2.815 4.934 3 M_URF_00001 C4 C 0 4.066 2.662 4.177 4 M_URF_00001 C5 C 0 3.603 3.903 3.600 5 M_URF_00001 C6 C 0 4.246 5.058 3.785 6 M_URF_00001 O2 O 0 6.933 3.984 5.816 7 M_URF_00001 O4 O 0 3.534 1.567 4.040 8 M_URF_00001 F5 F 0 2.469 3.834 2.881 9 M_URF_00001 HN1 H 0 5.805 5.781 4.641 10 M_URF_00001 HN3 H 0 5.571 2.099 5.267 11 M_URF_00001 H6 H 0 3.974 5.834 3.436 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_URF_00001 N1 C2 SING 1 M_URF_00001 N1 C6 SING 2 M_URF_00001 N1 HN1 SING 3 M_URF_00001 C2 N3 SING 4 M_URF_00001 C2 O2 DOUB 5 M_URF_00001 N3 C4 SING 6 M_URF_00001 N3 HN3 SING 7 M_URF_00001 C4 C5 SING 8 M_URF_00001 C4 O4 DOUB 9 M_URF_00001 C5 C6 DOUB 10 M_URF_00001 C5 F5 SING 11 M_URF_00001 C6 H6 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_URF_00001 SMILES 'c1c(c(=O)[nH]c(=O)[nH]1)F' M_URF_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)[nH]1)F' M_URF_00001 InChI 'InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)' M_URF_00001 InChIKey GHASVSINZRGABV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_URF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_URI_00001 # _pdbx_chem_comp_model.id M_URI_00001 _pdbx_chem_comp_model.comp_id URI # _pdbx_chem_comp_model_reference.model_id M_URI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BEURID10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_URI_00001 experiment_temperature 295.0 M_URI_00001 publication_doi 10.1107/S0567740875002178 M_URI_00001 r_factor 3.3 M_URI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_URI_00001 N1 N 0 2.769 1.773 4.412 1 M_URI_00001 C2 C 0 3.671 2.162 3.449 2 M_URI_00001 N3 N 0 4.493 3.204 3.795 3 M_URI_00001 C4 C 0 4.563 3.819 5.036 4 M_URI_00001 C5 C 0 3.598 3.358 5.975 5 M_URI_00001 C6 C 0 2.753 2.383 5.638 6 M_URI_00001 O2 O 0 3.732 1.601 2.359 7 M_URI_00001 O4 O 0 5.407 4.692 5.246 8 M_URI_00001 "C1'" C 0 1.863 0.627 4.084 9 M_URI_00001 "C2'" C 0 2.577 -0.718 4.213 10 M_URI_00001 "C3'" C 0 2.356 -1.005 5.697 11 M_URI_00001 "C4'" C 0 0.933 -0.526 5.904 12 M_URI_00001 "O2'" O 0 1.894 -1.704 3.456 13 M_URI_00001 "O3'" O 0 2.553 -2.360 6.033 14 M_URI_00001 "O4'" O 0 0.802 0.617 5.018 15 M_URI_00001 "C5'" C 0 0.569 -0.161 7.324 16 M_URI_00001 "O5'" O 0 1.567 0.639 7.926 17 M_URI_00001 H3 H 0 5.080 3.530 3.142 18 M_URI_00001 H5 H 0 3.605 3.736 6.853 19 M_URI_00001 H6 H 0 2.048 2.022 6.255 20 M_URI_00001 "H1'" H 0 1.512 0.733 3.155 21 M_URI_00001 "H2'" H 0 3.548 -0.645 3.948 22 M_URI_00001 "H3'" H 0 2.961 -0.469 6.241 23 M_URI_00001 "H4'" H 0 0.363 -1.201 5.588 24 M_URI_00001 "HO2'" H 0 2.448 -1.831 2.739 25 M_URI_00001 "HO3'" H 0 2.749 -2.446 6.895 26 M_URI_00001 "H5'1" H 0 0.489 -1.040 7.826 27 M_URI_00001 "H5'2" H 0 -0.287 0.293 7.340 28 M_URI_00001 "HO5'" H 0 1.220 1.289 8.466 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_URI_00001 N1 C2 SING 1 M_URI_00001 N1 C6 SING 2 M_URI_00001 N1 "C1'" SING 3 M_URI_00001 C2 N3 SING 4 M_URI_00001 C2 O2 DOUB 5 M_URI_00001 N3 C4 SING 6 M_URI_00001 N3 H3 SING 7 M_URI_00001 C4 C5 SING 8 M_URI_00001 C4 O4 DOUB 9 M_URI_00001 C5 C6 DOUB 10 M_URI_00001 C5 H5 SING 11 M_URI_00001 C6 H6 SING 12 M_URI_00001 "C1'" "C2'" SING 13 M_URI_00001 "C1'" "O4'" SING 14 M_URI_00001 "C1'" "H1'" SING 15 M_URI_00001 "C2'" "C3'" SING 16 M_URI_00001 "C2'" "O2'" SING 17 M_URI_00001 "C2'" "H2'" SING 18 M_URI_00001 "C3'" "C4'" SING 19 M_URI_00001 "C3'" "O3'" SING 20 M_URI_00001 "C3'" "H3'" SING 21 M_URI_00001 "C4'" "O4'" SING 22 M_URI_00001 "C4'" "C5'" SING 23 M_URI_00001 "C4'" "H4'" SING 24 M_URI_00001 "O2'" "HO2'" SING 25 M_URI_00001 "O3'" "HO3'" SING 26 M_URI_00001 "C5'" "O5'" SING 27 M_URI_00001 "C5'" "H5'1" SING 28 M_URI_00001 "C5'" "H5'2" SING 29 M_URI_00001 "O5'" "HO5'" SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_URI_00001 SMILES 'c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)O' M_URI_00001 SMILES_CANONICAL 'c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O' M_URI_00001 InChI ;InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 ; M_URI_00001 InChIKey DRTQHJPVMGBUCF-XVFCMESISA-N # _pdbx_chem_comp_model_audit.model_id M_URI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_URS_00001 # _pdbx_chem_comp_model.id M_URS_00001 _pdbx_chem_comp_model.comp_id URS # _pdbx_chem_comp_model_reference.model_id M_URS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QQQDDM01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_URS_00001 experiment_temperature 295.0 M_URS_00001 publication_doi 10.1107/S1600536804013947 M_URS_00001 r_factor 3.7 M_URS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_URS_00001 N1 N 0 4.429 6.289 0.940 1 M_URS_00001 N2 N 0 4.135 6.436 3.196 2 M_URS_00001 C1 C 0 2.766 2.987 1.045 3 M_URS_00001 C2 C 0 3.690 3.991 1.279 4 M_URS_00001 C3 C 0 3.476 5.245 0.742 5 M_URS_00001 C4 C 0 2.372 5.480 -0.032 6 M_URS_00001 C5 C 0 1.472 4.463 -0.276 7 M_URS_00001 C6 C 0 1.666 3.221 0.269 8 M_URS_00001 C7 C 0 4.788 6.823 2.115 9 M_URS_00001 S1 S 0 6.036 7.962 2.210 10 M_URS_00001 H1N H 0 4.792 6.611 0.270 11 M_URS_00001 H2N2 H 0 4.354 6.793 3.922 12 M_URS_00001 H1N2 H 0 3.489 5.923 3.121 13 M_URS_00001 H1 H 0 2.896 2.145 1.419 14 M_URS_00001 H2 H 0 4.446 3.822 1.793 15 M_URS_00001 H4 H 0 2.228 6.325 -0.392 16 M_URS_00001 H5 H 0 0.730 4.621 -0.814 17 M_URS_00001 H6 H 0 1.052 2.541 0.112 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_URS_00001 N1 C3 SING 1 M_URS_00001 N1 C7 SING 2 M_URS_00001 N1 H1N SING 3 M_URS_00001 N2 C7 SING 4 M_URS_00001 N2 H2N2 SING 5 M_URS_00001 N2 H1N2 SING 6 M_URS_00001 C1 C2 DOUB 7 M_URS_00001 C1 C6 SING 8 M_URS_00001 C1 H1 SING 9 M_URS_00001 C2 C3 SING 10 M_URS_00001 C2 H2 SING 11 M_URS_00001 C3 C4 DOUB 12 M_URS_00001 C4 C5 SING 13 M_URS_00001 C4 H4 SING 14 M_URS_00001 C5 C6 DOUB 15 M_URS_00001 C5 H5 SING 16 M_URS_00001 C6 H6 SING 17 M_URS_00001 C7 S1 DOUB 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_URS_00001 SMILES 'c1ccc(cc1)NC(=S)N' M_URS_00001 SMILES_CANONICAL 'c1ccc(cc1)NC(=S)N' M_URS_00001 InChI 'InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)' M_URS_00001 InChIKey FULZLIGZKMKICU-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_URS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_V55_00001 # _pdbx_chem_comp_model.id M_V55_00001 _pdbx_chem_comp_model.comp_id V55 # _pdbx_chem_comp_model_reference.model_id M_V55_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YUHTEA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_V55_00001 experiment_temperature 295.0 M_V55_00001 publication_doi 10.1107/S0108270194011923 M_V55_00001 r_factor 2.5 M_V55_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_V55_00001 CAI C 0 -6.296 -1.105 -2.574 1 M_V55_00001 CAG C 0 -7.311 -1.496 -3.459 2 M_V55_00001 CAK C 0 -8.391 -2.205 -2.986 3 M_V55_00001 CAJ C 0 -8.468 -2.539 -1.631 4 M_V55_00001 CAF C 0 -7.475 -2.135 -0.759 5 M_V55_00001 OAB O 0 -4.924 -0.019 -4.183 6 M_V55_00001 CAE C 0 -6.395 -1.419 -1.237 7 M_V55_00001 CAD C 0 -5.130 -0.365 -3.047 8 M_V55_00001 CAA C 0 -9.466 -2.305 -5.111 9 M_V55_00001 OAH O 0 -9.457 -2.624 -3.725 10 M_V55_00001 OAC O 0 -9.504 -3.250 -1.131 11 M_V55_00001 HAG H 0 -7.232 -1.252 -4.434 12 M_V55_00001 HAD H 0 -4.452 -0.126 -2.305 13 M_V55_00001 HAE H 0 -5.668 -1.134 -0.637 14 M_V55_00001 HAF H 0 -7.629 -2.323 0.149 15 M_V55_00001 HAC H 0 -10.137 -3.339 -1.695 16 M_V55_00001 HAA1 H 0 -9.431 -1.362 -5.275 17 M_V55_00001 HAA2 H 0 -8.699 -2.732 -5.573 18 M_V55_00001 HAA3 H 0 -10.294 -2.709 -5.410 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_V55_00001 CAK CAG DOUB 1 M_V55_00001 CAK CAJ SING 2 M_V55_00001 CAK OAH SING 3 M_V55_00001 CAG CAI SING 4 M_V55_00001 CAI CAD SING 5 M_V55_00001 CAI CAE DOUB 6 M_V55_00001 CAD OAB DOUB 7 M_V55_00001 CAF CAJ DOUB 8 M_V55_00001 CAF CAE SING 9 M_V55_00001 CAJ OAC SING 10 M_V55_00001 CAA OAH SING 11 M_V55_00001 CAG HAG SING 12 M_V55_00001 CAD HAD SING 13 M_V55_00001 CAE HAE SING 14 M_V55_00001 CAF HAF SING 15 M_V55_00001 OAC HAC SING 16 M_V55_00001 CAA HAA1 SING 17 M_V55_00001 CAA HAA2 SING 18 M_V55_00001 CAA HAA3 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_V55_00001 SMILES 'COc1cc(ccc1O)C=O' M_V55_00001 SMILES_CANONICAL 'COc1cc(ccc1O)C=O' M_V55_00001 InChI 'InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3' M_V55_00001 InChIKey MWOOGOJBHIARFG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_V55_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_VDX_00001 # _pdbx_chem_comp_model.id M_VDX_00001 _pdbx_chem_comp_model.comp_id VDX # _pdbx_chem_comp_model_reference.model_id M_VDX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HIJFAH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_VDX_00001 experiment_temperature 295.0 M_VDX_00001 publication_doi 10.1107/S0108768195017071 M_VDX_00001 r_factor 8.03 M_VDX_00001 all_atoms_have_sites Y M_VDX_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_VDX_00001 O2 O 0 9.511 10.266 27.290 1 M_VDX_00001 O3 O 0 4.381 18.158 13.963 2 M_VDX_00001 C1 C 0 6.756 11.274 26.484 3 M_VDX_00001 C2 C 0 7.079 10.116 27.416 4 M_VDX_00001 C3 C 0 8.395 9.414 27.056 5 M_VDX_00001 C4 C 0 8.391 9.009 25.596 6 M_VDX_00001 C5 C 0 7.978 10.104 24.633 7 M_VDX_00001 C6 C 0 8.639 10.332 23.523 8 M_VDX_00001 C7 C 0 8.394 11.377 22.539 9 M_VDX_00001 C8 C 0 9.044 11.577 21.383 10 M_VDX_00001 C9 C 0 10.210 10.733 20.885 11 M_VDX_00001 C10 C 0 6.741 10.840 25.033 12 M_VDX_00001 C11 C 0 10.029 10.314 19.421 13 M_VDX_00001 C12 C 0 9.660 11.455 18.474 14 M_VDX_00001 C13 C 0 8.455 12.202 18.987 15 M_VDX_00001 C14 C 0 8.739 12.709 20.424 16 M_VDX_00001 C15 C 0 7.602 13.657 20.759 17 M_VDX_00001 C16 C 0 7.302 14.332 19.375 18 M_VDX_00001 C17 C 0 8.147 13.576 18.305 19 M_VDX_00001 C18 C 0 7.198 11.315 18.923 20 M_VDX_00001 C19 C 0 5.705 11.049 24.252 21 M_VDX_00001 C20 C 0 7.496 13.589 16.893 22 M_VDX_00001 C21 C 0 8.427 13.007 15.833 23 M_VDX_00001 C22 C 0 7.059 15.014 16.537 24 M_VDX_00001 C23 C 0 6.329 15.159 15.212 25 M_VDX_00001 C24 C 0 5.637 16.505 15.082 26 M_VDX_00001 C25 C 0 5.083 16.891 13.729 27 M_VDX_00001 C26 C 0 4.055 15.909 13.234 28 M_VDX_00001 C27 C 0 6.127 17.091 12.709 29 M_VDX_00001 O1 O 0 5.539 11.915 26.884 30 M_VDX_00001 HO2 H 0 9.432 10.413 28.197 31 M_VDX_00001 HO3 H 0 4.252 18.536 13.247 32 M_VDX_00001 H11 H 0 7.476 11.932 26.579 33 M_VDX_00001 H21 H 0 6.356 9.471 27.379 34 M_VDX_00001 H22 H 0 7.136 10.449 28.323 35 M_VDX_00001 H31 H 0 8.488 8.611 27.607 36 M_VDX_00001 H41 H 0 9.282 8.708 25.356 37 M_VDX_00001 H42 H 0 7.789 8.258 25.485 38 M_VDX_00001 H61 H 0 9.348 9.757 23.345 39 M_VDX_00001 H71 H 0 7.709 11.974 22.736 40 M_VDX_00001 H91 H 0 10.289 9.939 21.435 41 M_VDX_00001 H92 H 0 11.032 11.241 20.971 42 M_VDX_00001 H111 H 0 10.854 9.908 19.111 43 M_VDX_00001 H112 H 0 9.335 9.638 19.375 44 M_VDX_00001 H121 H 0 10.410 12.065 18.394 45 M_VDX_00001 H122 H 0 9.468 11.096 17.591 46 M_VDX_00001 H141 H 0 9.550 13.256 20.368 47 M_VDX_00001 H151 H 0 7.875 14.314 21.417 48 M_VDX_00001 H152 H 0 6.828 13.174 21.088 49 M_VDX_00001 H161 H 0 7.550 15.270 19.399 50 M_VDX_00001 H162 H 0 6.357 14.268 19.169 51 M_VDX_00001 H171 H 0 9.000 14.053 18.228 52 M_VDX_00001 H181 H 0 6.424 11.841 19.132 53 M_VDX_00001 H182 H 0 7.108 10.954 18.037 54 M_VDX_00001 H183 H 0 7.279 10.597 19.553 55 M_VDX_00001 H191 H 0 5.708 10.730 23.378 56 M_VDX_00001 H192 H 0 4.969 11.518 24.572 57 M_VDX_00001 H201 H 0 6.693 13.029 16.927 58 M_VDX_00001 H211 H 0 7.986 13.017 14.978 59 M_VDX_00001 H212 H 0 8.652 12.102 16.066 60 M_VDX_00001 H213 H 0 9.228 13.534 15.783 61 M_VDX_00001 H221 H 0 7.847 15.581 16.515 62 M_VDX_00001 H222 H 0 6.483 15.345 17.241 63 M_VDX_00001 H231 H 0 5.668 14.453 15.135 64 M_VDX_00001 H232 H 0 6.963 15.054 14.486 65 M_VDX_00001 H241 H 0 4.905 16.525 15.719 66 M_VDX_00001 H242 H 0 6.269 17.191 15.350 67 M_VDX_00001 H261 H 0 4.480 15.073 13.031 68 M_VDX_00001 H262 H 0 3.636 16.256 12.444 69 M_VDX_00001 H263 H 0 3.389 15.773 13.914 70 M_VDX_00001 H271 H 0 5.733 17.460 11.915 71 M_VDX_00001 H272 H 0 6.793 17.694 13.047 72 M_VDX_00001 H273 H 0 6.536 16.247 12.500 73 M_VDX_00001 HO1 H 0 4.944 11.479 26.715 74 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_VDX_00001 O2 C3 SING 1 M_VDX_00001 O2 HO2 SING 2 M_VDX_00001 O3 C25 SING 3 M_VDX_00001 O3 HO3 SING 4 M_VDX_00001 C1 C2 SING 5 M_VDX_00001 C1 C10 SING 6 M_VDX_00001 C1 O1 SING 7 M_VDX_00001 C1 H11 SING 8 M_VDX_00001 C2 C3 SING 9 M_VDX_00001 C2 H21 SING 10 M_VDX_00001 C2 H22 SING 11 M_VDX_00001 C3 C4 SING 12 M_VDX_00001 C3 H31 SING 13 M_VDX_00001 C4 C5 SING 14 M_VDX_00001 C4 H41 SING 15 M_VDX_00001 C4 H42 SING 16 M_VDX_00001 C5 C6 DOUB 17 M_VDX_00001 C5 C10 SING 18 M_VDX_00001 C6 C7 SING 19 M_VDX_00001 C6 H61 SING 20 M_VDX_00001 C7 C8 DOUB 21 M_VDX_00001 C7 H71 SING 22 M_VDX_00001 C8 C9 SING 23 M_VDX_00001 C8 C14 SING 24 M_VDX_00001 C9 C11 SING 25 M_VDX_00001 C9 H91 SING 26 M_VDX_00001 C9 H92 SING 27 M_VDX_00001 C10 C19 DOUB 28 M_VDX_00001 C11 C12 SING 29 M_VDX_00001 C11 H111 SING 30 M_VDX_00001 C11 H112 SING 31 M_VDX_00001 C12 C13 SING 32 M_VDX_00001 C12 H121 SING 33 M_VDX_00001 C12 H122 SING 34 M_VDX_00001 C13 C14 SING 35 M_VDX_00001 C13 C17 SING 36 M_VDX_00001 C13 C18 SING 37 M_VDX_00001 C14 C15 SING 38 M_VDX_00001 C14 H141 SING 39 M_VDX_00001 C15 C16 SING 40 M_VDX_00001 C15 H151 SING 41 M_VDX_00001 C15 H152 SING 42 M_VDX_00001 C16 C17 SING 43 M_VDX_00001 C16 H161 SING 44 M_VDX_00001 C16 H162 SING 45 M_VDX_00001 C17 C20 SING 46 M_VDX_00001 C17 H171 SING 47 M_VDX_00001 C18 H181 SING 48 M_VDX_00001 C18 H182 SING 49 M_VDX_00001 C18 H183 SING 50 M_VDX_00001 C19 H191 SING 51 M_VDX_00001 C19 H192 SING 52 M_VDX_00001 C20 C21 SING 53 M_VDX_00001 C20 C22 SING 54 M_VDX_00001 C20 H201 SING 55 M_VDX_00001 C21 H211 SING 56 M_VDX_00001 C21 H212 SING 57 M_VDX_00001 C21 H213 SING 58 M_VDX_00001 C22 C23 SING 59 M_VDX_00001 C22 H221 SING 60 M_VDX_00001 C22 H222 SING 61 M_VDX_00001 C23 C24 SING 62 M_VDX_00001 C23 H231 SING 63 M_VDX_00001 C23 H232 SING 64 M_VDX_00001 C24 C25 SING 65 M_VDX_00001 C24 H241 SING 66 M_VDX_00001 C24 H242 SING 67 M_VDX_00001 C25 C26 SING 68 M_VDX_00001 C25 C27 SING 69 M_VDX_00001 C26 H261 SING 70 M_VDX_00001 C26 H262 SING 71 M_VDX_00001 C26 H263 SING 72 M_VDX_00001 C27 H271 SING 73 M_VDX_00001 C27 H272 SING 74 M_VDX_00001 C27 H273 SING 75 M_VDX_00001 O1 HO1 SING 76 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_VDX_00001 SMILES 'CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C' M_VDX_00001 SMILES_CANONICAL ;C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C ; M_VDX_00001 InChI ;InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 ; M_VDX_00001 InChIKey GMRQFYUYWCNGIN-NKMMMXOESA-N # _pdbx_chem_comp_model_audit.model_id M_VDX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_VDY_00001 # _pdbx_chem_comp_model.id M_VDY_00001 _pdbx_chem_comp_model.comp_id VDY # _pdbx_chem_comp_model_reference.model_id M_VDY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HXVITD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_VDY_00001 experiment_temperature 295.0 M_VDY_00001 publication_doi 10.1039/p29770000393 M_VDY_00001 r_factor 3.4 M_VDY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_VDY_00001 O1 O 0 -5.337 -2.867 6.814 1 M_VDY_00001 O2 O 0 -1.227 1.664 -9.059 2 M_VDY_00001 C1 C 0 -3.461 -0.376 4.649 3 M_VDY_00001 C2 C 0 -4.143 -0.958 5.893 4 M_VDY_00001 C3 C 0 -4.820 -2.278 5.602 5 M_VDY_00001 C4 C 0 -3.848 -3.255 4.971 6 M_VDY_00001 C5 C 0 -3.125 -2.685 3.771 7 M_VDY_00001 C6 C 0 -3.113 -3.300 2.582 8 M_VDY_00001 C7 C 0 -2.479 -2.829 1.373 9 M_VDY_00001 C8 C 0 -2.503 -3.401 0.157 10 M_VDY_00001 C9 C 0 -3.237 -4.647 -0.201 11 M_VDY_00001 C10 C 0 -2.515 -1.355 4.027 12 M_VDY_00001 C11 C 0 -4.159 -4.415 -1.387 13 M_VDY_00001 C12 C 0 -3.438 -3.778 -2.575 14 M_VDY_00001 C13 C 0 -2.727 -2.489 -2.189 15 M_VDY_00001 C14 C 0 -1.773 -2.828 -1.026 16 M_VDY_00001 C15 C 0 -0.893 -1.594 -0.892 17 M_VDY_00001 C16 C 0 -0.714 -1.113 -2.339 18 M_VDY_00001 C17 C 0 -1.704 -1.899 -3.223 19 M_VDY_00001 C18 C 0 -3.729 -1.413 -1.778 20 M_VDY_00001 C19 C 0 -1.244 -1.061 3.798 21 M_VDY_00001 C20 C 0 -2.201 -1.086 -4.413 22 M_VDY_00001 C21 C 0 -3.224 -1.849 -5.255 23 M_VDY_00001 C22 C 0 -1.011 -0.683 -5.315 24 M_VDY_00001 C23 C 0 -1.269 0.430 -6.316 25 M_VDY_00001 C24 C 0 -0.075 0.598 -7.266 26 M_VDY_00001 C25 C 0 -0.063 1.786 -8.203 27 M_VDY_00001 C26 C 0 -0.144 3.121 -7.475 28 M_VDY_00001 C27 C 0 1.186 1.734 -9.090 29 M_VDY_00001 HO1 H 0 -5.956 -2.198 7.354 30 M_VDY_00001 HO2 H 0 -1.125 2.243 -9.736 31 M_VDY_00001 H11 H 0 -3.128 0.530 4.740 32 M_VDY_00001 H12 H 0 -4.198 -0.158 3.965 33 M_VDY_00001 H21 H 0 -3.541 -1.144 6.504 34 M_VDY_00001 H22 H 0 -4.891 -0.387 6.325 35 M_VDY_00001 H31 H 0 -5.622 -2.134 4.946 36 M_VDY_00001 H41 H 0 -4.347 -3.974 4.672 37 M_VDY_00001 H42 H 0 -3.125 -3.399 5.623 38 M_VDY_00001 H61 H 0 -3.578 -4.203 2.527 39 M_VDY_00001 H71 H 0 -2.000 -1.995 1.479 40 M_VDY_00001 H91 H 0 -2.459 -5.330 -0.407 41 M_VDY_00001 H92 H 0 -3.736 -5.089 0.476 42 M_VDY_00001 H111 H 0 -4.599 -5.263 -1.630 43 M_VDY_00001 H112 H 0 -4.908 -3.902 -1.149 44 M_VDY_00001 H121 H 0 -4.106 -3.677 -3.334 45 M_VDY_00001 H122 H 0 -2.721 -4.404 -2.936 46 M_VDY_00001 H141 H 0 -1.228 -3.559 -1.433 47 M_VDY_00001 H151 H 0 -1.378 -0.901 -0.329 48 M_VDY_00001 H152 H 0 -0.086 -1.908 -0.476 49 M_VDY_00001 H161 H 0 -0.882 -0.254 -2.342 50 M_VDY_00001 H162 H 0 0.252 -1.137 -2.548 51 M_VDY_00001 H171 H 0 -1.219 -2.704 -3.597 52 M_VDY_00001 H181 H 0 -3.285 -0.538 -1.709 53 M_VDY_00001 H182 H 0 -4.363 -1.302 -2.330 54 M_VDY_00001 H183 H 0 -4.215 -1.708 -0.980 55 M_VDY_00001 H191 H 0 -0.669 -1.726 3.556 56 M_VDY_00001 H192 H 0 -0.959 -0.132 4.027 57 M_VDY_00001 H201 H 0 -2.651 -0.195 -4.076 58 M_VDY_00001 H211 H 0 -3.436 -1.298 -6.101 59 M_VDY_00001 H212 H 0 -3.921 -1.614 -4.788 60 M_VDY_00001 H213 H 0 -2.990 -2.704 -5.461 61 M_VDY_00001 H221 H 0 -0.688 -1.459 -5.757 62 M_VDY_00001 H222 H 0 -0.229 -0.400 -4.696 63 M_VDY_00001 H231 H 0 -2.126 0.275 -6.903 64 M_VDY_00001 H232 H 0 -1.390 1.286 -5.808 65 M_VDY_00001 H241 H 0 0.718 0.728 -6.732 66 M_VDY_00001 H242 H 0 0.042 -0.164 -7.785 67 M_VDY_00001 H261 H 0 0.538 3.190 -6.991 68 M_VDY_00001 H262 H 0 -0.990 3.164 -7.079 69 M_VDY_00001 H263 H 0 -0.123 3.867 -8.059 70 M_VDY_00001 H271 H 0 2.007 1.741 -8.529 71 M_VDY_00001 H272 H 0 1.210 2.526 -9.685 72 M_VDY_00001 H273 H 0 1.206 0.901 -9.645 73 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_VDY_00001 O1 C3 SING 1 M_VDY_00001 O1 HO1 SING 2 M_VDY_00001 O2 C25 SING 3 M_VDY_00001 O2 HO2 SING 4 M_VDY_00001 C1 C2 SING 5 M_VDY_00001 C1 C10 SING 6 M_VDY_00001 C1 H11 SING 7 M_VDY_00001 C1 H12 SING 8 M_VDY_00001 C2 C3 SING 9 M_VDY_00001 C2 H21 SING 10 M_VDY_00001 C2 H22 SING 11 M_VDY_00001 C3 C4 SING 12 M_VDY_00001 C3 H31 SING 13 M_VDY_00001 C4 C5 SING 14 M_VDY_00001 C4 H41 SING 15 M_VDY_00001 C4 H42 SING 16 M_VDY_00001 C5 C6 DOUB 17 M_VDY_00001 C5 C10 SING 18 M_VDY_00001 C6 C7 SING 19 M_VDY_00001 C6 H61 SING 20 M_VDY_00001 C7 C8 DOUB 21 M_VDY_00001 C7 H71 SING 22 M_VDY_00001 C8 C9 SING 23 M_VDY_00001 C8 C14 SING 24 M_VDY_00001 C9 C11 SING 25 M_VDY_00001 C9 H91 SING 26 M_VDY_00001 C9 H92 SING 27 M_VDY_00001 C10 C19 DOUB 28 M_VDY_00001 C11 C12 SING 29 M_VDY_00001 C11 H111 SING 30 M_VDY_00001 C11 H112 SING 31 M_VDY_00001 C12 C13 SING 32 M_VDY_00001 C12 H121 SING 33 M_VDY_00001 C12 H122 SING 34 M_VDY_00001 C13 C14 SING 35 M_VDY_00001 C13 C17 SING 36 M_VDY_00001 C13 C18 SING 37 M_VDY_00001 C14 C15 SING 38 M_VDY_00001 C14 H141 SING 39 M_VDY_00001 C15 C16 SING 40 M_VDY_00001 C15 H151 SING 41 M_VDY_00001 C15 H152 SING 42 M_VDY_00001 C16 C17 SING 43 M_VDY_00001 C16 H161 SING 44 M_VDY_00001 C16 H162 SING 45 M_VDY_00001 C17 C20 SING 46 M_VDY_00001 C17 H171 SING 47 M_VDY_00001 C18 H181 SING 48 M_VDY_00001 C18 H182 SING 49 M_VDY_00001 C18 H183 SING 50 M_VDY_00001 C19 H191 SING 51 M_VDY_00001 C19 H192 SING 52 M_VDY_00001 C20 C21 SING 53 M_VDY_00001 C20 C22 SING 54 M_VDY_00001 C20 H201 SING 55 M_VDY_00001 C21 H211 SING 56 M_VDY_00001 C21 H212 SING 57 M_VDY_00001 C21 H213 SING 58 M_VDY_00001 C22 C23 SING 59 M_VDY_00001 C22 H221 SING 60 M_VDY_00001 C22 H222 SING 61 M_VDY_00001 C23 C24 SING 62 M_VDY_00001 C23 H231 SING 63 M_VDY_00001 C23 H232 SING 64 M_VDY_00001 C24 C25 SING 65 M_VDY_00001 C24 H241 SING 66 M_VDY_00001 C24 H242 SING 67 M_VDY_00001 C25 C26 SING 68 M_VDY_00001 C25 C27 SING 69 M_VDY_00001 C26 H261 SING 70 M_VDY_00001 C26 H262 SING 71 M_VDY_00001 C26 H263 SING 72 M_VDY_00001 C27 H271 SING 73 M_VDY_00001 C27 H272 SING 74 M_VDY_00001 C27 H273 SING 75 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_VDY_00001 SMILES 'CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C' M_VDY_00001 SMILES_CANONICAL 'C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C' M_VDY_00001 InChI ;InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 ; M_VDY_00001 InChIKey JWUBBDSIWDLEOM-DTOXIADCSA-N # _pdbx_chem_comp_model_audit.model_id M_VDY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_VES_00001 # _pdbx_chem_comp_model.id M_VES_00001 _pdbx_chem_comp_model.comp_id VES # _pdbx_chem_comp_model_reference.model_id M_VES_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EFUMAU01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_VES_00001 experiment_temperature 100.0 M_VES_00001 publication_doi 10.1039/C1CP21087D M_VES_00001 r_factor 3.61 M_VES_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_VES_00001 N5 N 0 2.680 5.312 1.947 1 M_VES_00001 C4 C 0 2.485 4.830 0.573 2 M_VES_00001 C3 C 0 1.360 3.780 0.627 3 M_VES_00001 C2 C 0 0.580 4.117 1.908 4 M_VES_00001 C1 C 0 1.315 5.330 2.496 5 M_VES_00001 H41C H 0 3.311 4.453 0.223 6 M_VES_00001 H42C H 0 2.216 5.588 -0.007 7 M_VES_00001 H11C H 0 1.341 5.338 3.481 8 M_VES_00001 H12C H 0 0.861 6.156 2.212 9 M_VES_00001 H31C H 0 0.802 3.786 -0.161 10 M_VES_00001 H32C H 0 1.737 2.891 0.646 11 M_VES_00001 H21C H 0 -0.381 4.286 1.731 12 M_VES_00001 H22C H 0 0.623 3.370 2.543 13 M_VES_00001 H2 H 0 3.121 4.687 2.391 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_VES_00001 N5 C4 SING 1 M_VES_00001 N5 C1 SING 2 M_VES_00001 C4 C3 SING 3 M_VES_00001 C3 C2 SING 4 M_VES_00001 C2 C1 SING 5 M_VES_00001 C4 H41C SING 6 M_VES_00001 C4 H42C SING 7 M_VES_00001 C1 H11C SING 8 M_VES_00001 C1 H12C SING 9 M_VES_00001 C3 H31C SING 10 M_VES_00001 C3 H32C SING 11 M_VES_00001 C2 H21C SING 12 M_VES_00001 C2 H22C SING 13 M_VES_00001 N5 H2 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_VES_00001 SMILES C1CCNC1 M_VES_00001 SMILES_CANONICAL C1CCNC1 M_VES_00001 InChI InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 M_VES_00001 InChIKey RWRDLPDLKQPQOW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_VES_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_VGL_00001 # _pdbx_chem_comp_model.id M_VGL_00001 _pdbx_chem_comp_model.comp_id VGL # _pdbx_chem_comp_model_reference.model_id M_VGL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PYAZAC02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_VGL_00001 experiment_temperature 150.0 M_VGL_00001 publication_doi 10.1107/S1600536807030036 M_VGL_00001 r_factor 3.01 M_VGL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_VGL_00001 C1 C 0 0.860 1.579 3.883 1 M_VGL_00001 C3 C 0 1.785 1.579 1.811 2 M_VGL_00001 C4 C 0 3.054 1.579 2.368 3 M_VGL_00001 C2 C 0 -0.377 1.579 4.732 4 M_VGL_00001 C6 C 0 2.125 1.579 4.442 5 M_VGL_00001 O1 O 0 -1.490 1.579 4.253 6 M_VGL_00001 O2 O 0 -0.107 1.579 6.025 7 M_VGL_00001 N2 N 0 0.676 1.579 2.558 8 M_VGL_00001 N5 N 0 3.229 1.579 3.687 9 M_VGL_00001 H6 H 0 2.210 1.579 5.368 10 M_VGL_00001 H3 H 0 1.701 1.579 0.885 11 M_VGL_00001 H4 H 0 3.798 1.579 1.809 12 M_VGL_00001 H2 H 0 -0.865 1.579 6.456 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_VGL_00001 C1 C2 SING 1 M_VGL_00001 C1 C6 SING 2 M_VGL_00001 C1 N2 DOUB 3 M_VGL_00001 C3 C4 DOUB 4 M_VGL_00001 C3 N2 SING 5 M_VGL_00001 C4 N5 SING 6 M_VGL_00001 C2 O1 DOUB 7 M_VGL_00001 C2 O2 SING 8 M_VGL_00001 C6 N5 DOUB 9 M_VGL_00001 C6 H6 SING 10 M_VGL_00001 C3 H3 SING 11 M_VGL_00001 C4 H4 SING 12 M_VGL_00001 O2 H2 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_VGL_00001 SMILES 'c1cnc(cn1)C(=O)O' M_VGL_00001 SMILES_CANONICAL 'c1cnc(cn1)C(=O)O' M_VGL_00001 InChI 'InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)' M_VGL_00001 InChIKey NIPZZXUFJPQHNH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_VGL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_VIA_00001 # _pdbx_chem_comp_model.id M_VIA_00001 _pdbx_chem_comp_model.comp_id VIA # _pdbx_chem_comp_model_reference.model_id M_VIA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YIWXOT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_VIA_00001 experiment_temperature 150.0 M_VIA_00001 publication_doi 10.1021/mp400516b M_VIA_00001 r_factor 4.8 M_VIA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_VIA_00001 C34 C 0 8.145 12.024 -2.731 1 M_VIA_00001 C33 C 0 6.969 12.785 -2.158 2 M_VIA_00001 C32 C 0 5.930 11.874 -1.571 3 M_VIA_00001 C30 C 0 4.786 12.554 -0.883 4 M_VIA_00001 N29 N 0 4.672 13.886 -0.772 5 M_VIA_00001 N28 N 0 3.540 14.127 -0.058 6 M_VIA_00001 C31 C 0 3.156 15.491 0.281 7 M_VIA_00001 C24 C 0 2.936 12.966 0.295 8 M_VIA_00001 C23 C 0 1.740 12.693 1.043 9 M_VIA_00001 O27 O 0 0.939 13.490 1.527 10 M_VIA_00001 N22 N 0 1.560 11.317 1.157 11 M_VIA_00001 C21 C 0 2.357 10.326 0.612 12 M_VIA_00001 N26 N 0 3.423 10.587 -0.089 13 M_VIA_00001 C25 C 0 3.698 11.928 -0.228 14 M_VIA_00001 C9 C 0 2.004 8.897 0.849 15 M_VIA_00001 C8 C 0 2.905 7.944 0.374 16 M_VIA_00001 C7 C 0 2.691 6.585 0.577 17 M_VIA_00001 C6 C 0 1.551 6.149 1.247 18 M_VIA_00001 C5 C 0 0.631 7.065 1.714 19 M_VIA_00001 C4 C 0 0.855 8.434 1.532 20 M_VIA_00001 O3 O 0 -0.009 9.378 1.995 21 M_VIA_00001 C2 C 0 -1.150 8.976 2.791 22 M_VIA_00001 C1 C 0 -1.823 10.262 3.200 23 M_VIA_00001 S10 S 0 3.901 5.424 0.035 24 M_VIA_00001 O11 O 0 4.637 6.050 -1.026 25 M_VIA_00001 O12 O 0 3.253 4.160 -0.187 26 M_VIA_00001 N14 N 0 4.954 5.189 1.263 27 M_VIA_00001 C19 C 0 4.524 4.328 2.379 28 M_VIA_00001 C18 C 0 5.752 3.908 3.157 29 M_VIA_00001 N17 N 0 6.486 5.081 3.657 30 M_VIA_00001 C20 C 0 7.663 4.666 4.427 31 M_VIA_00001 C16 C 0 6.883 5.951 2.546 32 M_VIA_00001 C15 C 0 5.669 6.391 1.751 33 M_VIA_00001 H341 H 0 8.780 12.645 -3.098 34 M_VIA_00001 H342 H 0 7.838 11.434 -3.423 35 M_VIA_00001 H343 H 0 8.565 11.512 -2.036 36 M_VIA_00001 H331 H 0 7.286 13.391 -1.471 37 M_VIA_00001 H332 H 0 6.563 13.317 -2.860 38 M_VIA_00001 H321 H 0 6.364 11.286 -0.932 39 M_VIA_00001 H322 H 0 5.573 11.318 -2.281 40 M_VIA_00001 H311 H 0 2.273 15.668 -0.054 41 M_VIA_00001 H312 H 0 3.163 15.598 1.235 42 M_VIA_00001 H313 H 0 3.777 16.107 -0.115 43 M_VIA_00001 H22 H 0 0.888 11.065 1.544 44 M_VIA_00001 H8 H 0 3.664 8.222 -0.087 45 M_VIA_00001 H6 H 0 1.409 5.239 1.379 46 M_VIA_00001 H5 H 0 -0.137 6.773 2.149 47 M_VIA_00001 H21 H 0 -0.864 8.476 3.572 48 M_VIA_00001 H22A H 0 -1.753 8.424 2.270 49 M_VIA_00001 H11 H 0 -2.593 10.064 3.737 50 M_VIA_00001 H12 H 0 -2.095 10.743 2.415 51 M_VIA_00001 H13 H 0 -1.208 10.797 3.707 52 M_VIA_00001 H191 H 0 3.913 4.813 2.956 53 M_VIA_00001 H192 H 0 4.064 3.545 2.037 54 M_VIA_00001 H181 H 0 6.334 3.383 2.585 55 M_VIA_00001 H182 H 0 5.486 3.352 3.905 56 M_VIA_00001 H201 H 0 7.385 4.130 5.173 57 M_VIA_00001 H202 H 0 8.249 4.153 3.866 58 M_VIA_00001 H203 H 0 8.125 5.444 4.747 59 M_VIA_00001 H161 H 0 7.495 5.476 1.964 60 M_VIA_00001 H162 H 0 7.344 6.732 2.894 61 M_VIA_00001 H151 H 0 5.079 6.919 2.314 62 M_VIA_00001 H152 H 0 5.945 6.939 1.000 63 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_VIA_00001 C34 C33 SING 1 M_VIA_00001 C34 H341 SING 2 M_VIA_00001 C34 H342 SING 3 M_VIA_00001 C34 H343 SING 4 M_VIA_00001 C33 C32 SING 5 M_VIA_00001 C33 H331 SING 6 M_VIA_00001 C33 H332 SING 7 M_VIA_00001 C32 C30 SING 8 M_VIA_00001 C32 H321 SING 9 M_VIA_00001 C32 H322 SING 10 M_VIA_00001 C30 N29 DOUB 11 M_VIA_00001 C30 C25 SING 12 M_VIA_00001 N29 N28 SING 13 M_VIA_00001 N28 C31 SING 14 M_VIA_00001 N28 C24 SING 15 M_VIA_00001 C31 H311 SING 16 M_VIA_00001 C31 H312 SING 17 M_VIA_00001 C31 H313 SING 18 M_VIA_00001 C24 C23 SING 19 M_VIA_00001 C24 C25 DOUB 20 M_VIA_00001 C23 O27 DOUB 21 M_VIA_00001 C23 N22 SING 22 M_VIA_00001 N22 C21 SING 23 M_VIA_00001 N22 H22 SING 24 M_VIA_00001 C21 N26 DOUB 25 M_VIA_00001 C21 C9 SING 26 M_VIA_00001 N26 C25 SING 27 M_VIA_00001 C9 C8 DOUB 28 M_VIA_00001 C9 C4 SING 29 M_VIA_00001 C8 C7 SING 30 M_VIA_00001 C8 H8 SING 31 M_VIA_00001 C7 C6 DOUB 32 M_VIA_00001 C7 S10 SING 33 M_VIA_00001 C6 C5 SING 34 M_VIA_00001 C6 H6 SING 35 M_VIA_00001 C5 C4 DOUB 36 M_VIA_00001 C5 H5 SING 37 M_VIA_00001 C4 O3 SING 38 M_VIA_00001 O3 C2 SING 39 M_VIA_00001 C2 C1 SING 40 M_VIA_00001 C2 H21 SING 41 M_VIA_00001 C2 H22A SING 42 M_VIA_00001 C1 H11 SING 43 M_VIA_00001 C1 H12 SING 44 M_VIA_00001 C1 H13 SING 45 M_VIA_00001 S10 O11 DOUB 46 M_VIA_00001 S10 O12 DOUB 47 M_VIA_00001 S10 N14 SING 48 M_VIA_00001 N14 C19 SING 49 M_VIA_00001 N14 C15 SING 50 M_VIA_00001 C19 C18 SING 51 M_VIA_00001 C19 H191 SING 52 M_VIA_00001 C19 H192 SING 53 M_VIA_00001 C18 N17 SING 54 M_VIA_00001 C18 H181 SING 55 M_VIA_00001 C18 H182 SING 56 M_VIA_00001 N17 C20 SING 57 M_VIA_00001 N17 C16 SING 58 M_VIA_00001 C20 H201 SING 59 M_VIA_00001 C20 H202 SING 60 M_VIA_00001 C20 H203 SING 61 M_VIA_00001 C16 C15 SING 62 M_VIA_00001 C16 H161 SING 63 M_VIA_00001 C16 H162 SING 64 M_VIA_00001 C15 H151 SING 65 M_VIA_00001 C15 H152 SING 66 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_VIA_00001 SMILES 'CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C)n(n1)C' M_VIA_00001 SMILES_CANONICAL 'CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C)n(n1)C' M_VIA_00001 InChI ;InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) ; M_VIA_00001 InChIKey BNRNXUUZRGQAQC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_VIA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_VIB_00001 # _pdbx_chem_comp_model.id M_VIB_00001 _pdbx_chem_comp_model.comp_id VIB # _pdbx_chem_comp_model_reference.model_id M_VIB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JEKGEL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_VIB_00001 experiment_temperature 295.0 M_VIB_00001 publication_doi 10.1107/S0108270189012825 M_VIB_00001 r_factor 2.9 M_VIB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_VIB_00001 CM2 C 0 -1.978 3.346 5.942 1 M_VIB_00001 N4A N 0 0.583 6.848 4.088 2 M_VIB_00001 CM4 C 0 4.757 5.328 1.012 3 M_VIB_00001 O1 O 0 7.840 6.699 5.198 4 M_VIB_00001 C7 C 0 7.921 6.913 3.794 5 M_VIB_00001 C6 C 0 7.276 5.770 3.003 6 M_VIB_00001 C2 C 0 3.727 5.178 4.524 7 M_VIB_00001 S1 S 0 5.315 5.457 4.986 8 M_VIB_00001 C5 C 0 5.828 5.562 3.334 9 M_VIB_00001 C4 C 0 4.769 5.389 2.513 10 M_VIB_00001 N3 N 1 3.581 5.180 3.218 11 M_VIB_00001 C7A C 0 2.277 4.949 2.524 12 M_VIB_00001 C4A C 0 0.370 5.537 4.155 13 M_VIB_00001 N3A N 0 -0.658 5.107 4.931 14 M_VIB_00001 C2A C 0 -0.843 3.785 5.065 15 M_VIB_00001 N1A N 0 -0.119 2.832 4.479 16 M_VIB_00001 C6A C 0 0.870 3.261 3.676 17 M_VIB_00001 C5A C 0 1.183 4.580 3.466 18 M_VIB_00001 HM21 H 0 -1.726 2.709 6.609 19 M_VIB_00001 HM22 H 0 -2.524 2.722 5.482 20 M_VIB_00001 HM23 H 0 -2.478 4.028 6.283 21 M_VIB_00001 H4A1 H 0 0.009 7.390 4.543 22 M_VIB_00001 H4A2 H 0 1.259 7.209 3.573 23 M_VIB_00001 HM41 H 0 4.160 6.070 0.664 24 M_VIB_00001 HM42 H 0 4.547 4.361 0.706 25 M_VIB_00001 HM43 H 0 5.693 5.500 0.685 26 M_VIB_00001 HO1 H 0 8.360 5.820 5.460 27 M_VIB_00001 HC71 H 0 8.962 7.001 3.458 28 M_VIB_00001 HC72 H 0 7.413 7.820 3.647 29 M_VIB_00001 HC61 H 0 7.343 6.001 2.045 30 M_VIB_00001 HC62 H 0 7.769 4.861 3.162 31 M_VIB_00001 HC2 H 0 2.991 5.070 5.176 32 M_VIB_00001 H7A1 H 0 2.442 4.084 1.929 33 M_VIB_00001 H7A2 H 0 2.104 5.876 1.961 34 M_VIB_00001 H6AC H 0 1.468 2.528 3.215 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_VIB_00001 CM2 C2A SING 1 M_VIB_00001 CM2 HM21 SING 2 M_VIB_00001 CM2 HM22 SING 3 M_VIB_00001 CM2 HM23 SING 4 M_VIB_00001 N4A C4A SING 5 M_VIB_00001 N4A H4A1 SING 6 M_VIB_00001 N4A H4A2 SING 7 M_VIB_00001 CM4 C4 SING 8 M_VIB_00001 CM4 HM41 SING 9 M_VIB_00001 CM4 HM42 SING 10 M_VIB_00001 CM4 HM43 SING 11 M_VIB_00001 O1 C7 SING 12 M_VIB_00001 O1 HO1 SING 13 M_VIB_00001 C7 C6 SING 14 M_VIB_00001 C7 HC71 SING 15 M_VIB_00001 C7 HC72 SING 16 M_VIB_00001 C6 C5 SING 17 M_VIB_00001 C6 HC61 SING 18 M_VIB_00001 C6 HC62 SING 19 M_VIB_00001 C2 S1 SING 20 M_VIB_00001 C2 N3 DOUB 21 M_VIB_00001 C2 HC2 SING 22 M_VIB_00001 S1 C5 SING 23 M_VIB_00001 C5 C4 DOUB 24 M_VIB_00001 C4 N3 SING 25 M_VIB_00001 N3 C7A SING 26 M_VIB_00001 C7A C5A SING 27 M_VIB_00001 C7A H7A1 SING 28 M_VIB_00001 C7A H7A2 SING 29 M_VIB_00001 C4A N3A SING 30 M_VIB_00001 C4A C5A DOUB 31 M_VIB_00001 N3A C2A DOUB 32 M_VIB_00001 C2A N1A SING 33 M_VIB_00001 N1A C6A DOUB 34 M_VIB_00001 C6A C5A SING 35 M_VIB_00001 C6A H6AC SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_VIB_00001 SMILES 'Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO' M_VIB_00001 SMILES_CANONICAL 'Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO' M_VIB_00001 InChI ;InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 ; M_VIB_00001 InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_VIB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_VK3_00001 # _pdbx_chem_comp_model.id M_VK3_00001 _pdbx_chem_comp_model.comp_id VK3 # _pdbx_chem_comp_model_reference.model_id M_VK3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IVEJUO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_VK3_00001 experiment_temperature 298.0 M_VK3_00001 publication_doi 10.1039/b306072a M_VK3_00001 r_factor 3.3 M_VK3_00001 all_atoms_have_sites Y M_VK3_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_VK3_00001 C1K C 0 5.871 13.023 2.874 1 M_VK3_00001 O1K O 0 4.869 12.530 2.364 2 M_VK3_00001 C2K C 0 5.993 14.512 2.996 3 M_VK3_00001 C3K C 0 7.118 15.067 3.569 4 M_VK3_00001 C4K C 0 8.201 14.203 4.063 5 M_VK3_00001 O4K O 0 9.201 14.705 4.571 6 M_VK3_00001 C5K C 0 8.093 12.728 3.947 7 M_VK3_00001 C6K C 0 9.123 11.902 4.416 8 M_VK3_00001 C7K C 0 9.013 10.522 4.305 9 M_VK3_00001 C8K C 0 7.868 9.954 3.720 10 M_VK3_00001 C9K C 0 6.843 10.765 3.253 11 M_VK3_00001 C10 C 0 6.950 12.157 3.364 12 M_VK3_00001 C11 C 0 7.239 16.556 3.692 13 M_VK3_00001 H2K1 H 0 5.199 15.150 2.635 14 M_VK3_00001 H6K1 H 0 10.002 12.336 4.865 15 M_VK3_00001 H7K1 H 0 9.811 9.883 4.667 16 M_VK3_00001 H8K1 H 0 7.785 8.884 3.634 17 M_VK3_00001 H9K1 H 0 5.965 10.324 2.805 18 M_VK3_00001 H111 H 0 7.600 16.761 4.676 19 M_VK3_00001 H112 H 0 6.343 17.115 3.511 20 M_VK3_00001 H113 H 0 8.004 16.897 3.027 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_VK3_00001 C1K O1K DOUB 1 M_VK3_00001 C1K C2K SING 2 M_VK3_00001 C1K C10 SING 3 M_VK3_00001 C2K C3K DOUB 4 M_VK3_00001 C2K H2K1 SING 5 M_VK3_00001 C3K C4K SING 6 M_VK3_00001 C3K C11 SING 7 M_VK3_00001 C4K O4K DOUB 8 M_VK3_00001 C4K C5K SING 9 M_VK3_00001 C5K C6K DOUB 10 M_VK3_00001 C5K C10 SING 11 M_VK3_00001 C6K C7K SING 12 M_VK3_00001 C6K H6K1 SING 13 M_VK3_00001 C7K C8K DOUB 14 M_VK3_00001 C7K H7K1 SING 15 M_VK3_00001 C8K C9K SING 16 M_VK3_00001 C8K H8K1 SING 17 M_VK3_00001 C9K C10 DOUB 18 M_VK3_00001 C9K H9K1 SING 19 M_VK3_00001 C11 H111 SING 20 M_VK3_00001 C11 H112 SING 21 M_VK3_00001 C11 H113 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_VK3_00001 SMILES 'CC1=CC(=O)c2ccccc2C1=O' M_VK3_00001 SMILES_CANONICAL 'CC1=CC(=O)c2ccccc2C1=O' M_VK3_00001 InChI 'InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3' M_VK3_00001 InChIKey MJVAVZPDRWSRRC-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_VK3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_VOL_00001 # _pdbx_chem_comp_model.id M_VOL_00001 _pdbx_chem_comp_model.comp_id VOL # _pdbx_chem_comp_model_reference.model_id M_VOL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JESTAD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_VOL_00001 experiment_temperature 100.0 M_VOL_00001 publication_doi 10.1107/S0108270106037358 M_VOL_00001 r_factor 1.76 M_VOL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_VOL_00001 N N 0 1.104 4.596 11.754 1 M_VOL_00001 CA C 0 1.323 5.045 10.366 2 M_VOL_00001 CB C 0 0.783 4.015 9.360 3 M_VOL_00001 CG1 C 0 1.072 4.433 7.914 4 M_VOL_00001 CG2 C 0 1.372 2.625 9.610 5 M_VOL_00001 CH2 C 0 0.655 6.405 10.196 6 M_VOL_00001 OH O 0 1.129 7.314 11.171 7 M_VOL_00001 HN1 H 0 1.122 5.366 12.327 8 M_VOL_00001 HN2 H 0 1.811 4.003 12.031 9 M_VOL_00001 HA H 0 2.398 5.170 10.156 10 M_VOL_00001 HB H 0 -0.332 3.952 9.515 11 M_VOL_00001 HG1 H 0 0.655 5.341 7.640 12 M_VOL_00001 HG2 H 0 0.794 3.680 7.265 13 M_VOL_00001 HG3 H 0 2.191 4.574 7.781 14 M_VOL_00001 H21 H 0 2.456 2.666 9.484 15 M_VOL_00001 H22 H 0 1.204 2.308 10.577 16 M_VOL_00001 H23 H 0 1.026 1.934 8.890 17 M_VOL_00001 HH1 H 0 -0.405 6.286 10.281 18 M_VOL_00001 HH2 H 0 0.833 6.789 9.203 19 M_VOL_00001 HH H 0 0.501 7.888 11.374 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_VOL_00001 N CA SING 1 M_VOL_00001 N HN1 SING 2 M_VOL_00001 N HN2 SING 3 M_VOL_00001 CA CB SING 4 M_VOL_00001 CA CH2 SING 5 M_VOL_00001 CA HA SING 6 M_VOL_00001 CB CG1 SING 7 M_VOL_00001 CB CG2 SING 8 M_VOL_00001 CB HB SING 9 M_VOL_00001 CG1 HG1 SING 10 M_VOL_00001 CG1 HG2 SING 11 M_VOL_00001 CG1 HG3 SING 12 M_VOL_00001 CG2 H21 SING 13 M_VOL_00001 CG2 H22 SING 14 M_VOL_00001 CG2 H23 SING 15 M_VOL_00001 CH2 OH SING 16 M_VOL_00001 CH2 HH1 SING 17 M_VOL_00001 CH2 HH2 SING 18 M_VOL_00001 OH HH SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_VOL_00001 SMILES 'CC(C)C(CO)N' M_VOL_00001 SMILES_CANONICAL 'CC(C)[C@@H](CO)N' M_VOL_00001 InChI 'InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1' M_VOL_00001 InChIKey NWYYWIJOWOLJNR-RXMQYKEDSA-N # _pdbx_chem_comp_model_audit.model_id M_VOL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_VOR_00001 # _pdbx_chem_comp_model.id M_VOR_00001 _pdbx_chem_comp_model.comp_id VOR # _pdbx_chem_comp_model_reference.model_id M_VOR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CEXMAU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_VOR_00001 experiment_temperature 294.0 M_VOR_00001 publication_doi 10.1107/S1600536807000074 M_VOR_00001 r_factor 5.94 M_VOR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_VOR_00001 F1 F 0 -0.964 4.772 11.661 1 M_VOR_00001 F2 F 0 2.097 8.052 11.542 2 M_VOR_00001 F3 F 0 -1.752 0.174 11.530 3 M_VOR_00001 O4 O 0 1.387 4.299 8.162 4 M_VOR_00001 N5 N 0 -1.384 5.008 7.879 5 M_VOR_00001 N6 N 0 2.721 6.614 8.363 6 M_VOR_00001 N7 N 0 -2.423 4.291 8.363 7 M_VOR_00001 N8 N 0 -2.301 4.115 6.125 8 M_VOR_00001 N9 N 0 3.671 8.776 8.417 9 M_VOR_00001 C10 C 0 0.650 4.762 9.282 10 M_VOR_00001 C11 C 0 1.571 5.540 10.270 11 M_VOR_00001 C12 C 0 -0.473 5.701 8.782 12 M_VOR_00001 C13 C 0 0.036 3.528 9.933 13 M_VOR_00001 C14 C 0 2.641 4.630 10.904 14 M_VOR_00001 C15 C 0 2.281 6.717 9.608 15 M_VOR_00001 C16 C 0 -0.740 3.575 11.059 16 M_VOR_00001 C17 C 0 0.178 2.278 9.340 17 M_VOR_00001 C18 C 0 2.520 7.907 10.292 18 M_VOR_00001 C19 C 0 -1.358 2.476 11.632 19 M_VOR_00001 C20 C 0 -0.429 1.151 9.866 20 M_VOR_00001 C21 C 0 -1.326 4.891 6.575 21 M_VOR_00001 C22 C 0 -1.176 1.288 10.998 22 M_VOR_00001 C23 C 0 3.227 8.891 9.648 23 M_VOR_00001 C24 C 0 3.401 7.624 7.840 24 M_VOR_00001 C25 C 0 -2.934 3.777 7.277 25 M_VOR_00001 HO4 H 0 1.955 4.834 8.044 26 M_VOR_00001 H11 H 0 1.010 5.893 10.991 27 M_VOR_00001 H12 H 0 -0.971 6.040 9.543 28 M_VOR_00001 H12A H 0 -0.078 6.458 8.322 29 M_VOR_00001 H14 H 0 3.136 4.186 10.212 30 M_VOR_00001 H14A H 0 2.214 3.976 11.463 31 M_VOR_00001 H14B H 0 3.239 5.161 11.435 32 M_VOR_00001 H17 H 0 0.693 2.197 8.571 33 M_VOR_00001 H19 H 0 -1.868 2.546 12.406 34 M_VOR_00001 H20 H 0 -0.330 0.321 9.458 35 M_VOR_00001 H21 H 0 -0.686 5.298 6.038 36 M_VOR_00001 H23 H 0 3.404 9.680 10.107 37 M_VOR_00001 H24 H 0 3.720 7.507 6.974 38 M_VOR_00001 H25 H 0 -3.677 3.218 7.291 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_VOR_00001 F1 C16 SING 1 M_VOR_00001 F2 C18 SING 2 M_VOR_00001 F3 C22 SING 3 M_VOR_00001 O4 C10 SING 4 M_VOR_00001 N5 N7 SING 5 M_VOR_00001 N5 C12 SING 6 M_VOR_00001 N5 C21 SING 7 M_VOR_00001 N6 C15 DOUB 8 M_VOR_00001 N6 C24 SING 9 M_VOR_00001 N7 C25 DOUB 10 M_VOR_00001 N8 C21 DOUB 11 M_VOR_00001 N8 C25 SING 12 M_VOR_00001 N9 C23 SING 13 M_VOR_00001 N9 C24 DOUB 14 M_VOR_00001 C10 C11 SING 15 M_VOR_00001 C10 C12 SING 16 M_VOR_00001 C10 C13 SING 17 M_VOR_00001 C11 C14 SING 18 M_VOR_00001 C11 C15 SING 19 M_VOR_00001 C13 C16 DOUB 20 M_VOR_00001 C13 C17 SING 21 M_VOR_00001 C15 C18 SING 22 M_VOR_00001 C16 C19 SING 23 M_VOR_00001 C17 C20 DOUB 24 M_VOR_00001 C18 C23 DOUB 25 M_VOR_00001 C19 C22 DOUB 26 M_VOR_00001 C20 C22 SING 27 M_VOR_00001 O4 HO4 SING 28 M_VOR_00001 C11 H11 SING 29 M_VOR_00001 C12 H12 SING 30 M_VOR_00001 C12 H12A SING 31 M_VOR_00001 C14 H14 SING 32 M_VOR_00001 C14 H14A SING 33 M_VOR_00001 C14 H14B SING 34 M_VOR_00001 C17 H17 SING 35 M_VOR_00001 C19 H19 SING 36 M_VOR_00001 C20 H20 SING 37 M_VOR_00001 C21 H21 SING 38 M_VOR_00001 C23 H23 SING 39 M_VOR_00001 C24 H24 SING 40 M_VOR_00001 C25 H25 SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_VOR_00001 SMILES 'CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O' M_VOR_00001 SMILES_CANONICAL 'C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O' M_VOR_00001 InChI ;InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 ; M_VOR_00001 InChIKey BCEHBSKCWLPMDN-MGPLVRAMSA-N # _pdbx_chem_comp_model_audit.model_id M_VOR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_W11_00001 # _pdbx_chem_comp_model.id M_W11_00001 _pdbx_chem_comp_model.comp_id W11 # _pdbx_chem_comp_model_reference.model_id M_W11_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HAJYUN02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_W11_00001 experiment_temperature 100.0 M_W11_00001 publication_doi 10.1021/cg049766r M_W11_00001 r_factor 3.42 M_W11_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_W11_00001 O1 O 0 4.416 5.014 8.752 1 M_W11_00001 N2 N 0 5.115 4.456 9.851 2 M_W11_00001 C3 C 0 5.639 5.474 10.482 3 M_W11_00001 CM3 C 0 6.450 5.241 11.712 4 M_W11_00001 C4 C 0 5.327 6.703 9.849 5 M_W11_00001 C5 C 0 4.571 6.357 8.788 6 M_W11_00001 C1C C 0 3.928 7.120 7.684 7 M_W11_00001 C2C C 0 4.178 8.613 7.793 8 M_W11_00001 C3C C 0 3.589 9.380 6.630 9 M_W11_00001 O1B O 0 2.150 9.304 6.718 10 M_W11_00001 C1B C 0 1.518 9.730 5.561 11 M_W11_00001 C2B C 0 1.288 11.090 5.351 12 M_W11_00001 CM2 C 0 1.751 12.130 6.340 13 M_W11_00001 C3B C 0 0.603 11.472 4.198 14 M_W11_00001 C4B C 0 0.156 10.518 3.289 15 M_W11_00001 C5B C 0 0.389 9.161 3.531 16 M_W11_00001 C6B C 0 1.071 8.749 4.662 17 M_W11_00001 CM6 C 0 1.301 7.289 4.949 18 M_W11_00001 C2A C 0 -0.608 10.935 2.109 19 M_W11_00001 N1A N 0 -1.057 10.092 1.213 20 M_W11_00001 N3A N 0 -0.944 12.260 1.856 21 M_W11_00001 C3A C 0 -1.628 12.148 0.777 22 M_W11_00001 CM4 C 0 -2.262 13.258 -0.016 23 M_W11_00001 O1A O 0 -1.763 10.916 0.301 24 M_W11_00001 F1 F 0 -3.407 12.873 -0.557 25 M_W11_00001 F2 F 0 -1.459 13.655 -0.993 26 M_W11_00001 F3 F 0 -2.509 14.307 0.743 27 M_W11_00001 HM31 H 0 7.349 5.542 11.564 28 M_W11_00001 HM32 H 0 6.066 5.727 12.445 29 M_W11_00001 HM33 H 0 6.456 4.304 11.918 30 M_W11_00001 H41 H 0 5.596 7.604 10.108 31 M_W11_00001 H1C1 H 0 4.261 6.809 6.852 32 M_W11_00001 H1C2 H 0 2.953 6.912 7.675 33 M_W11_00001 H2C1 H 0 3.803 8.954 8.618 34 M_W11_00001 H2C2 H 0 5.130 8.746 7.793 35 M_W11_00001 H3C1 H 0 3.876 10.319 6.666 36 M_W11_00001 H3C2 H 0 3.894 8.994 5.777 37 M_W11_00001 HM21 H 0 1.760 11.750 7.222 38 M_W11_00001 HM22 H 0 2.635 12.423 6.108 39 M_W11_00001 HM23 H 0 1.151 12.879 6.322 40 M_W11_00001 H3B H 0 0.460 12.408 4.042 41 M_W11_00001 H5B H 0 0.035 8.485 2.906 42 M_W11_00001 HM61 H 0 0.883 6.758 4.266 43 M_W11_00001 HM62 H 0 0.924 7.067 5.803 44 M_W11_00001 HM63 H 0 2.244 7.109 4.959 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_W11_00001 O1 N2 SING 1 M_W11_00001 O1 C5 SING 2 M_W11_00001 N2 C3 DOUB 3 M_W11_00001 C3 CM3 SING 4 M_W11_00001 C3 C4 SING 5 M_W11_00001 CM3 HM31 SING 6 M_W11_00001 CM3 HM32 SING 7 M_W11_00001 CM3 HM33 SING 8 M_W11_00001 C4 C5 DOUB 9 M_W11_00001 C4 H41 SING 10 M_W11_00001 C5 C1C SING 11 M_W11_00001 C1C C2C SING 12 M_W11_00001 C1C H1C1 SING 13 M_W11_00001 C1C H1C2 SING 14 M_W11_00001 C2C C3C SING 15 M_W11_00001 C2C H2C1 SING 16 M_W11_00001 C2C H2C2 SING 17 M_W11_00001 C3C O1B SING 18 M_W11_00001 C3C H3C1 SING 19 M_W11_00001 C3C H3C2 SING 20 M_W11_00001 O1B C1B SING 21 M_W11_00001 C1B C2B DOUB 22 M_W11_00001 C1B C6B SING 23 M_W11_00001 C2B CM2 SING 24 M_W11_00001 C2B C3B SING 25 M_W11_00001 CM2 HM21 SING 26 M_W11_00001 CM2 HM22 SING 27 M_W11_00001 CM2 HM23 SING 28 M_W11_00001 C3B C4B DOUB 29 M_W11_00001 C3B H3B SING 30 M_W11_00001 C4B C5B SING 31 M_W11_00001 C4B C2A SING 32 M_W11_00001 C5B C6B DOUB 33 M_W11_00001 C5B H5B SING 34 M_W11_00001 C6B CM6 SING 35 M_W11_00001 CM6 HM61 SING 36 M_W11_00001 CM6 HM62 SING 37 M_W11_00001 CM6 HM63 SING 38 M_W11_00001 C2A N1A DOUB 39 M_W11_00001 C2A N3A SING 40 M_W11_00001 N1A O1A SING 41 M_W11_00001 N3A C3A DOUB 42 M_W11_00001 C3A CM4 SING 43 M_W11_00001 C3A O1A SING 44 M_W11_00001 CM4 F1 SING 45 M_W11_00001 CM4 F2 SING 46 M_W11_00001 CM4 F3 SING 47 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_W11_00001 SMILES 'Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F' M_W11_00001 SMILES_CANONICAL 'Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F' M_W11_00001 InChI ;InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 ; M_W11_00001 InChIKey KQOXLKOJHVFTRN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_W11_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_W9M_00001 # _pdbx_chem_comp_model.id M_W9M_00001 _pdbx_chem_comp_model.comp_id W9M # _pdbx_chem_comp_model_reference.model_id M_W9M_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CLPHUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_W9M_00001 experiment_temperature 295.0 M_W9M_00001 publication_doi None M_W9M_00001 r_factor 8.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_W9M_00001 C1 C 0 2.086 -0.971 3.651 1 M_W9M_00001 C2 C 0 3.021 -1.494 2.767 2 M_W9M_00001 C3 C 0 1.725 -1.700 4.776 3 M_W9M_00001 CL4 CL 0 1.375 0.574 3.396 4 M_W9M_00001 C5 C 0 3.593 -2.716 3.010 5 M_W9M_00001 CL6 CL 0 3.461 -0.621 1.329 6 M_W9M_00001 C7 C 0 2.299 -2.954 5.018 7 M_W9M_00001 C8 C 0 3.246 -3.457 4.136 8 M_W9M_00001 N9 N 0 1.827 -3.655 6.145 9 M_W9M_00001 C10 C 0 2.576 -4.554 6.860 10 M_W9M_00001 N11 N 0 1.951 -5.146 7.899 11 M_W9M_00001 O12 O 0 3.760 -4.809 6.577 12 M_W9M_00001 C13 C 0 0.540 -4.981 8.192 13 M_W9M_00001 C14 C 0 2.692 -6.039 8.761 14 M_W9M_00001 H3 H 0 1.094 -1.354 5.378 15 M_W9M_00001 H5 H 0 4.235 -3.062 2.404 16 M_W9M_00001 H8 H 0 3.655 -4.298 4.298 17 M_W9M_00001 H9 H 0 0.887 -3.486 6.443 18 M_W9M_00001 H131 H 0 0.302 -4.018 8.170 19 M_W9M_00001 H132 H 0 0.361 -5.343 9.097 20 M_W9M_00001 H133 H 0 -0.012 -5.476 7.508 21 M_W9M_00001 H141 H 0 2.363 -6.977 8.618 22 M_W9M_00001 H142 H 0 2.565 -5.785 9.714 23 M_W9M_00001 H143 H 0 3.658 -5.991 8.550 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_W9M_00001 C1 C2 SING 1 M_W9M_00001 C1 C3 DOUB 2 M_W9M_00001 C1 CL4 SING 3 M_W9M_00001 C2 C5 DOUB 4 M_W9M_00001 C2 CL6 SING 5 M_W9M_00001 C3 C7 SING 6 M_W9M_00001 C5 C8 SING 7 M_W9M_00001 C7 C8 DOUB 8 M_W9M_00001 C7 N9 SING 9 M_W9M_00001 N9 C10 SING 10 M_W9M_00001 C10 N11 SING 11 M_W9M_00001 C10 O12 DOUB 12 M_W9M_00001 N11 C13 SING 13 M_W9M_00001 N11 C14 SING 14 M_W9M_00001 C3 H3 SING 15 M_W9M_00001 C5 H5 SING 16 M_W9M_00001 C8 H8 SING 17 M_W9M_00001 N9 H9 SING 18 M_W9M_00001 C13 H131 SING 19 M_W9M_00001 C13 H132 SING 20 M_W9M_00001 C13 H133 SING 21 M_W9M_00001 C14 H141 SING 22 M_W9M_00001 C14 H142 SING 23 M_W9M_00001 C14 H143 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_W9M_00001 SMILES 'CN(C)C(=O)Nc1ccc(c(c1)Cl)Cl' M_W9M_00001 SMILES_CANONICAL 'CN(C)C(=O)Nc1ccc(c(c1)Cl)Cl' M_W9M_00001 InChI 'InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)' M_W9M_00001 InChIKey XMTQQYYKAHVGBJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_W9M_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_W9T_00001 # _pdbx_chem_comp_model.id M_W9T_00001 _pdbx_chem_comp_model.comp_id W9T # _pdbx_chem_comp_model_reference.model_id M_W9T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PAJNUJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_W9T_00001 experiment_temperature 295.0 M_W9T_00001 publication_doi '10.1016/0008-6215(92)84052-T' M_W9T_00001 r_factor 2.5 M_W9T_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_W9T_00001 O16 O 0 4.665 11.050 7.043 1 M_W9T_00001 C16 C 0 4.198 9.721 6.788 2 M_W9T_00001 C15 C 0 3.996 9.044 8.113 3 M_W9T_00001 C14 C 0 3.621 7.569 7.994 4 M_W9T_00001 O14 O 0 2.530 7.364 7.107 5 M_W9T_00001 C13 C 0 3.375 7.012 9.395 6 M_W9T_00001 O13 O 0 2.989 5.636 9.369 7 M_W9T_00001 C12 C 0 2.358 7.852 10.163 8 M_W9T_00001 O12 O 0 2.299 7.360 11.494 9 M_W9T_00001 O15 O 0 2.938 9.755 8.784 10 M_W9T_00001 C11 C 0 2.775 9.320 10.136 11 M_W9T_00001 O4 O 0 1.731 10.058 10.681 12 M_W9T_00001 C4 C 0 2.054 11.380 11.113 13 M_W9T_00001 C5 C 0 0.854 11.887 11.876 14 M_W9T_00001 O5 O 0 0.919 13.330 11.802 15 M_W9T_00001 C6 C 0 0.774 11.421 13.297 16 M_W9T_00001 O6 O 0 -0.499 11.786 13.821 17 M_W9T_00001 C3 C 0 2.179 12.439 10.030 18 M_W9T_00001 O3 O 0 3.433 12.547 9.391 19 M_W9T_00001 C2 C 0 1.855 13.740 10.784 20 M_W9T_00001 O2 O 0 3.024 14.238 11.384 21 M_W9T_00001 C1 C 0 1.203 14.812 9.938 22 M_W9T_00001 O1 O 0 0.030 14.302 9.317 23 M_W9T_00001 H1 H 0 4.456 11.490 6.537 24 M_W9T_00001 H2 H 0 4.967 9.210 6.286 25 M_W9T_00001 H3 H 0 3.330 9.684 6.242 26 M_W9T_00001 H4 H 0 4.803 9.133 8.632 27 M_W9T_00001 H5 H 0 4.322 7.032 7.600 28 M_W9T_00001 H6 H 0 1.954 7.635 7.275 29 M_W9T_00001 H7 H 0 4.254 7.071 9.769 30 M_W9T_00001 H8 H 0 2.339 5.572 9.060 31 M_W9T_00001 H9 H 0 1.453 7.737 9.754 32 M_W9T_00001 H10 H 0 1.704 7.519 11.702 33 M_W9T_00001 H11 H 0 3.667 9.492 10.684 34 M_W9T_00001 H12 H 0 2.839 11.349 11.672 35 M_W9T_00001 H13 H 0 0.116 11.670 11.436 36 M_W9T_00001 H14 H 0 0.953 10.350 13.325 37 M_W9T_00001 H15 H 0 1.559 11.887 13.841 38 M_W9T_00001 H16 H 0 -0.510 11.670 14.491 39 M_W9T_00001 H17 H 0 1.444 12.284 9.429 40 M_W9T_00001 H18 H 0 3.503 11.990 8.957 41 M_W9T_00001 H19 H 0 2.926 15.077 11.436 42 M_W9T_00001 H20 H 0 0.962 15.602 10.521 43 M_W9T_00001 H21 H 0 1.829 15.192 9.267 44 M_W9T_00001 H22 H 0 0.010 14.436 8.677 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_W9T_00001 O1 C1 SING 1 M_W9T_00001 O2 C2 SING 2 M_W9T_00001 C1 C2 SING 3 M_W9T_00001 O5 C2 SING 4 M_W9T_00001 O5 C5 SING 5 M_W9T_00001 C2 C3 SING 6 M_W9T_00001 C6 C5 SING 7 M_W9T_00001 C6 O6 SING 8 M_W9T_00001 C5 C4 SING 9 M_W9T_00001 C3 O3 SING 10 M_W9T_00001 C3 C4 SING 11 M_W9T_00001 C4 O4 SING 12 M_W9T_00001 O4 C11 SING 13 M_W9T_00001 C11 O15 SING 14 M_W9T_00001 C11 C12 SING 15 M_W9T_00001 O15 C15 SING 16 M_W9T_00001 O16 C16 SING 17 M_W9T_00001 O12 C12 SING 18 M_W9T_00001 C16 C15 SING 19 M_W9T_00001 C15 C14 SING 20 M_W9T_00001 C12 C13 SING 21 M_W9T_00001 C13 C14 SING 22 M_W9T_00001 C13 O13 SING 23 M_W9T_00001 C14 O14 SING 24 M_W9T_00001 O16 H1 SING 25 M_W9T_00001 C16 H2 SING 26 M_W9T_00001 C16 H3 SING 27 M_W9T_00001 C15 H4 SING 28 M_W9T_00001 C14 H5 SING 29 M_W9T_00001 O14 H6 SING 30 M_W9T_00001 C13 H7 SING 31 M_W9T_00001 O13 H8 SING 32 M_W9T_00001 C12 H9 SING 33 M_W9T_00001 O12 H10 SING 34 M_W9T_00001 C11 H11 SING 35 M_W9T_00001 C4 H12 SING 36 M_W9T_00001 C5 H13 SING 37 M_W9T_00001 C6 H14 SING 38 M_W9T_00001 C6 H15 SING 39 M_W9T_00001 O6 H16 SING 40 M_W9T_00001 C3 H17 SING 41 M_W9T_00001 O3 H18 SING 42 M_W9T_00001 O2 H19 SING 43 M_W9T_00001 C1 H20 SING 44 M_W9T_00001 C1 H21 SING 45 M_W9T_00001 O1 H22 SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_W9T_00001 SMILES 'C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O' M_W9T_00001 SMILES_CANONICAL ;C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O ; M_W9T_00001 InChI ;InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 ; M_W9T_00001 InChIKey JCQLYHFGKNRPGE-FCVZTGTOSA-N # _pdbx_chem_comp_model_audit.model_id M_W9T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_WOC_00001 # _pdbx_chem_comp_model.id M_WOC_00001 _pdbx_chem_comp_model.comp_id WOC # _pdbx_chem_comp_model_reference.model_id M_WOC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OLENIC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_WOC_00001 experiment_temperature 293.0 M_WOC_00001 publication_doi 10.2116/analsci.19.1221 M_WOC_00001 r_factor 3.66 M_WOC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_WOC_00001 OAG O 0 1.385 1.002 0.242 1 M_WOC_00001 CAJ C 0 2.176 1.331 1.224 2 M_WOC_00001 CAK C 0 1.631 2.403 2.100 3 M_WOC_00001 CAL C 0 2.656 3.155 2.954 4 M_WOC_00001 OAM O 0 3.266 0.792 1.414 5 M_WOC_00001 CAN C 0 3.260 2.243 4.013 6 M_WOC_00001 OAO O 0 2.446 1.388 4.536 7 M_WOC_00001 OAP O 0 4.426 2.372 4.385 8 M_WOC_00001 CAQ C 0 3.749 3.780 2.088 9 M_WOC_00001 CAR C 0 1.902 4.266 3.711 10 M_WOC_00001 HOAG H 0 1.785 0.288 -0.362 11 M_WOC_00001 HAK H 0 1.169 3.047 1.541 12 M_WOC_00001 HAKA H 0 0.973 2.008 2.692 13 M_WOC_00001 HOAO H 0 2.838 0.935 5.271 14 M_WOC_00001 HAQ H 0 4.339 4.298 2.640 15 M_WOC_00001 HAQA H 0 4.247 3.086 1.651 16 M_WOC_00001 HAQB H 0 3.347 4.350 1.428 17 M_WOC_00001 HAR H 0 1.500 4.868 3.080 18 M_WOC_00001 HARA H 0 2.518 4.750 4.266 19 M_WOC_00001 HARB H 0 1.219 3.874 4.260 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_WOC_00001 CAJ OAG SING 1 M_WOC_00001 OAG HOAG SING 2 M_WOC_00001 CAK CAJ SING 3 M_WOC_00001 OAM CAJ DOUB 4 M_WOC_00001 CAL CAK SING 5 M_WOC_00001 CAK HAK SING 6 M_WOC_00001 CAK HAKA SING 7 M_WOC_00001 CAN CAL SING 8 M_WOC_00001 CAQ CAL SING 9 M_WOC_00001 CAL CAR SING 10 M_WOC_00001 OAP CAN DOUB 11 M_WOC_00001 CAN OAO SING 12 M_WOC_00001 OAO HOAO SING 13 M_WOC_00001 CAQ HAQ SING 14 M_WOC_00001 CAQ HAQA SING 15 M_WOC_00001 CAQ HAQB SING 16 M_WOC_00001 CAR HAR SING 17 M_WOC_00001 CAR HARA SING 18 M_WOC_00001 CAR HARB SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_WOC_00001 SMILES 'CC(C)(CC(=O)O)C(=O)O' M_WOC_00001 SMILES_CANONICAL 'CC(C)(CC(=O)O)C(=O)O' M_WOC_00001 InChI 'InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)' M_WOC_00001 InChIKey GOHPTLYPQCTZSE-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_WOC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_WPP_00001 # _pdbx_chem_comp_model.id M_WPP_00001 _pdbx_chem_comp_model.comp_id WPP # _pdbx_chem_comp_model_reference.model_id M_WPP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PIPCIL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_WPP_00001 experiment_temperature 295.0 M_WPP_00001 publication_doi None M_WPP_00001 r_factor 5.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_WPP_00001 C C 0 -1.251 -0.038 -5.110 1 M_WPP_00001 N N 0 0.950 0.433 -4.023 2 M_WPP_00001 O O 0 -1.164 -0.061 -6.288 3 M_WPP_00001 CA C 0 -0.306 -0.264 -3.906 4 M_WPP_00001 CB C 0 -1.432 0.397 -3.078 5 M_WPP_00001 CAC C 0 2.627 3.201 -3.040 6 M_WPP_00001 CAE C 0 -3.172 1.472 -4.516 7 M_WPP_00001 CAF C 0 -2.995 2.438 -3.322 8 M_WPP_00001 CAG C 0 5.629 0.167 -3.739 9 M_WPP_00001 CAH C 0 -3.947 2.101 -2.174 10 M_WPP_00001 CAI C 0 -3.108 3.891 -3.756 11 M_WPP_00001 CAJ C 0 7.884 -0.760 -4.119 12 M_WPP_00001 CAK C 0 2.066 -0.080 -3.471 13 M_WPP_00001 CAL C 0 8.997 -5.108 -3.591 14 M_WPP_00001 CAM C 0 3.314 0.835 -3.544 15 M_WPP_00001 CAN C 0 6.551 -1.555 -2.231 16 M_WPP_00001 CAO C 0 -4.618 1.068 -4.756 17 M_WPP_00001 CAP C 0 7.761 -2.491 -1.940 18 M_WPP_00001 CAQ C 0 9.518 -3.902 -2.850 19 M_WPP_00001 CAR C 0 8.387 -2.166 -4.280 20 M_WPP_00001 CAS C 0 3.114 2.002 -2.564 21 M_WPP_00001 CAT C 0 3.407 1.892 -1.229 22 M_WPP_00001 CAU C 0 3.197 2.973 -0.366 23 M_WPP_00001 CAV C 0 2.707 4.137 -0.852 24 M_WPP_00001 CAW C 0 2.399 4.259 -2.175 25 M_WPP_00001 NAY N 0 4.443 0.005 -3.178 26 M_WPP_00001 NAZ N 0 6.630 -0.773 -3.346 27 M_WPP_00001 NBA N 0 8.539 -2.796 -2.961 28 M_WPP_00001 NBB N 0 -2.295 0.305 -4.254 29 M_WPP_00001 OBC O 0 2.098 -1.154 -2.927 30 M_WPP_00001 OBE O 0 -5.328 2.105 -5.096 31 M_WPP_00001 OBF O 0 -5.060 -0.023 -4.638 32 M_WPP_00001 OBG O 0 5.877 1.037 -4.565 33 M_WPP_00001 OBH O 0 7.833 -2.918 -0.809 34 M_WPP_00001 OBI O 0 5.617 -1.608 -1.488 35 M_WPP_00001 SBJ S 0 -1.264 2.158 -2.767 36 M_WPP_00001 HN H 0 0.993 1.267 -4.492 37 M_WPP_00001 HA H 0 -0.112 -1.173 -3.674 38 M_WPP_00001 HB H 0 -1.634 -0.047 -2.272 39 M_WPP_00001 HAC H 0 2.435 3.300 -3.970 40 M_WPP_00001 HAE H 0 -2.883 1.924 -5.311 41 M_WPP_00001 HAH H 0 -4.837 2.205 -2.313 42 M_WPP_00001 HAHA H 0 -3.940 1.126 -1.985 43 M_WPP_00001 HAHB H 0 -3.844 2.800 -1.515 44 M_WPP_00001 HAI H 0 -2.835 4.489 -2.968 45 M_WPP_00001 HAIA H 0 -2.675 4.004 -4.451 46 M_WPP_00001 HAIB H 0 -3.876 4.004 -4.155 47 M_WPP_00001 HAJ H 0 7.721 -0.375 -4.984 48 M_WPP_00001 HAJA H 0 8.538 -0.235 -3.653 49 M_WPP_00001 HAL H 0 9.851 -5.537 -3.796 50 M_WPP_00001 HALA H 0 9.339 -5.099 -4.687 51 M_WPP_00001 HALB H 0 8.037 -5.510 -3.235 52 M_WPP_00001 HAM H 0 3.444 1.173 -4.431 53 M_WPP_00001 HAQ H 0 9.659 -4.129 -1.924 54 M_WPP_00001 HAQA H 0 10.364 -3.628 -3.234 55 M_WPP_00001 HAR H 0 9.242 -2.158 -4.728 56 M_WPP_00001 HARA H 0 7.769 -2.674 -4.799 57 M_WPP_00001 HAT H 0 3.764 1.064 -0.880 58 M_WPP_00001 HAU H 0 3.396 2.893 0.573 59 M_WPP_00001 HAV H 0 2.579 4.880 -0.266 60 M_WPP_00001 HAW H 0 2.018 5.067 -2.507 61 M_WPP_00001 HNAY H 0 4.325 -0.688 -2.517 62 M_WPP_00001 HBE H 0 -6.231 1.842 -5.227 63 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_WPP_00001 C O DOUB 1 M_WPP_00001 C CA SING 2 M_WPP_00001 C NBB SING 3 M_WPP_00001 N CA SING 4 M_WPP_00001 N CAK SING 5 M_WPP_00001 CA CB SING 6 M_WPP_00001 CB NBB SING 7 M_WPP_00001 CB SBJ SING 8 M_WPP_00001 CAC CAS DOUB 9 M_WPP_00001 CAC CAW SING 10 M_WPP_00001 CAE CAF SING 11 M_WPP_00001 CAE CAO SING 12 M_WPP_00001 CAE NBB SING 13 M_WPP_00001 CAF CAH SING 14 M_WPP_00001 CAF CAI SING 15 M_WPP_00001 CAF SBJ SING 16 M_WPP_00001 CAG NAY SING 17 M_WPP_00001 CAG NAZ SING 18 M_WPP_00001 CAG OBG DOUB 19 M_WPP_00001 CAJ CAR SING 20 M_WPP_00001 CAJ NAZ SING 21 M_WPP_00001 CAK CAM SING 22 M_WPP_00001 CAK OBC DOUB 23 M_WPP_00001 CAL CAQ SING 24 M_WPP_00001 CAM CAS SING 25 M_WPP_00001 CAM NAY SING 26 M_WPP_00001 CAN CAP SING 27 M_WPP_00001 CAN NAZ SING 28 M_WPP_00001 CAN OBI DOUB 29 M_WPP_00001 CAO OBE SING 30 M_WPP_00001 CAO OBF DOUB 31 M_WPP_00001 CAP NBA SING 32 M_WPP_00001 CAP OBH DOUB 33 M_WPP_00001 CAQ NBA SING 34 M_WPP_00001 CAR NBA SING 35 M_WPP_00001 CAS CAT SING 36 M_WPP_00001 CAT CAU DOUB 37 M_WPP_00001 CAU CAV SING 38 M_WPP_00001 CAV CAW DOUB 39 M_WPP_00001 N HN SING 40 M_WPP_00001 CA HA SING 41 M_WPP_00001 CB HB SING 42 M_WPP_00001 CAC HAC SING 43 M_WPP_00001 CAE HAE SING 44 M_WPP_00001 CAH HAH SING 45 M_WPP_00001 CAH HAHA SING 46 M_WPP_00001 CAH HAHB SING 47 M_WPP_00001 CAI HAI SING 48 M_WPP_00001 CAI HAIA SING 49 M_WPP_00001 CAI HAIB SING 50 M_WPP_00001 CAJ HAJ SING 51 M_WPP_00001 CAJ HAJA SING 52 M_WPP_00001 CAL HAL SING 53 M_WPP_00001 CAL HALA SING 54 M_WPP_00001 CAL HALB SING 55 M_WPP_00001 CAM HAM SING 56 M_WPP_00001 CAQ HAQ SING 57 M_WPP_00001 CAQ HAQA SING 58 M_WPP_00001 CAR HAR SING 59 M_WPP_00001 CAR HARA SING 60 M_WPP_00001 CAT HAT SING 61 M_WPP_00001 CAU HAU SING 62 M_WPP_00001 CAV HAV SING 63 M_WPP_00001 CAW HAW SING 64 M_WPP_00001 NAY HNAY SING 65 M_WPP_00001 OBE HBE SING 66 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_WPP_00001 SMILES 'CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O' M_WPP_00001 SMILES_CANONICAL ;CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O ; M_WPP_00001 InChI ;InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 ; M_WPP_00001 InChIKey IVBHGBMCVLDMKU-GXNBUGAJSA-N # _pdbx_chem_comp_model_audit.model_id M_WPP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_X02_00001 # _pdbx_chem_comp_model.id M_X02_00001 _pdbx_chem_comp_model.comp_id X02 # _pdbx_chem_comp_model_reference.model_id M_X02_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JECMIN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_X02_00001 experiment_temperature 295.0 M_X02_00001 publication_doi None M_X02_00001 r_factor 3.2 M_X02_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_X02_00001 C1 C 0 -0.390 -1.587 4.092 1 M_X02_00001 C2 C 0 0.830 -1.854 3.699 2 M_X02_00001 C3 C 0 1.882 -0.842 3.401 3 M_X02_00001 N4 N 0 1.502 0.525 3.711 4 M_X02_00001 C5 C 0 0.838 1.296 2.859 5 M_X02_00001 N6 N 0 0.519 0.945 1.623 6 M_X02_00001 C7 C 0 -0.130 1.972 1.009 7 M_X02_00001 C8 C 0 -0.393 3.126 1.781 8 M_X02_00001 S9 S 0 0.308 2.876 3.377 9 M_X02_00001 N10 N 0 -0.469 1.855 -0.274 10 M_X02_00001 C11 C 0 -1.074 4.262 1.337 11 M_X02_00001 C12 C 0 -1.346 5.410 2.266 12 M_X02_00001 C13 C 0 -1.143 6.706 1.824 13 M_X02_00001 C14 C 0 -1.373 7.777 2.665 14 M_X02_00001 C15 C 0 -1.844 7.564 3.932 15 M_X02_00001 C16 C 0 -2.076 6.288 4.385 16 M_X02_00001 C17 C 0 -1.821 5.209 3.554 17 M_X02_00001 O18 O 0 -1.441 4.370 0.136 18 M_X02_00001 H1 H 0 -1.086 -0.425 4.200 19 M_X02_00001 H1A H 0 -1.296 -2.217 4.331 20 M_X02_00001 H2 H 0 0.982 -2.875 4.407 21 M_X02_00001 H3 H 0 2.190 -0.902 2.422 22 M_X02_00001 H3A H 0 2.733 -1.018 3.938 23 M_X02_00001 HN4 H 0 1.806 0.877 4.483 24 M_X02_00001 HN10 H 0 -0.375 1.083 -0.655 25 M_X02_00001 HN1A H 0 -0.854 2.527 -0.578 26 M_X02_00001 H13 H 0 -0.747 6.884 0.960 27 M_X02_00001 H14 H 0 -1.378 8.611 2.302 28 M_X02_00001 H15 H 0 -2.046 8.263 4.483 29 M_X02_00001 H16 H 0 -2.429 6.097 5.280 30 M_X02_00001 H17 H 0 -2.027 4.331 3.851 31 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_X02_00001 C1 C2 DOUB 1 M_X02_00001 C2 C3 SING 2 M_X02_00001 C3 N4 SING 3 M_X02_00001 N4 C5 SING 4 M_X02_00001 C5 N6 DOUB 5 M_X02_00001 C5 S9 SING 6 M_X02_00001 N6 C7 SING 7 M_X02_00001 C7 C8 DOUB 8 M_X02_00001 C7 N10 SING 9 M_X02_00001 C8 S9 SING 10 M_X02_00001 C8 C11 SING 11 M_X02_00001 C11 C12 SING 12 M_X02_00001 C11 O18 DOUB 13 M_X02_00001 C12 C13 DOUB 14 M_X02_00001 C12 C17 SING 15 M_X02_00001 C13 C14 SING 16 M_X02_00001 C14 C15 DOUB 17 M_X02_00001 C15 C16 SING 18 M_X02_00001 C16 C17 DOUB 19 M_X02_00001 C1 H1 SING 20 M_X02_00001 C1 H1A SING 21 M_X02_00001 C2 H2 SING 22 M_X02_00001 C3 H3 SING 23 M_X02_00001 C3 H3A SING 24 M_X02_00001 N4 HN4 SING 25 M_X02_00001 N10 HN10 SING 26 M_X02_00001 N10 HN1A SING 27 M_X02_00001 C13 H13 SING 28 M_X02_00001 C14 H14 SING 29 M_X02_00001 C15 H15 SING 30 M_X02_00001 C16 H16 SING 31 M_X02_00001 C17 H17 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_X02_00001 SMILES 'C=CCNc1nc(c(s1)C(=O)c2ccccc2)N' M_X02_00001 SMILES_CANONICAL 'C=CCNc1nc(c(s1)C(=O)c2ccccc2)N' M_X02_00001 InChI ;InChI=1S/C13H13N3OS/c1-2-8-15-13-16-12(14)11(18-13)10(17)9-6-4-3-5-7-9/h2-7H,1,8,14H2,(H,15,16) ; M_X02_00001 InChIKey NJWGWVLFRYCKGD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_X02_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_X89_00001 # _pdbx_chem_comp_model.id M_X89_00001 _pdbx_chem_comp_model.comp_id X89 # _pdbx_chem_comp_model_reference.model_id M_X89_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MICONZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_X89_00001 experiment_temperature 295.0 M_X89_00001 publication_doi None M_X89_00001 r_factor 5.6 M_X89_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_X89_00001 O O 0 8.970 21.694 -0.997 1 M_X89_00001 C1 C 0 8.484 23.822 -0.144 2 M_X89_00001 N1 N 0 9.287 23.752 1.071 3 M_X89_00001 C2 C 0 10.571 23.407 1.137 4 M_X89_00001 N3 N 0 10.958 23.397 2.389 5 M_X89_00001 C4 C 0 9.951 23.792 3.108 6 M_X89_00001 C5 C 0 8.895 24.015 2.320 7 M_X89_00001 CL2A CL 0 5.110 23.334 0.421 8 M_X89_00001 CL2B CL 0 8.613 17.297 -1.378 9 M_X89_00001 CL4A CL 0 3.579 23.141 -4.681 10 M_X89_00001 CL4B CL 0 13.654 17.549 -3.179 11 M_X89_00001 C1A C 0 6.802 22.583 -1.571 12 M_X89_00001 C1B C 0 9.968 19.618 -1.560 13 M_X89_00001 C2A C 0 5.538 23.018 -1.262 14 M_X89_00001 C2B C 0 10.023 18.213 -1.776 15 M_X89_00001 C3A C 0 4.516 23.171 -2.191 16 M_X89_00001 C3B C 0 11.126 17.622 -2.259 17 M_X89_00001 C4A C 0 4.844 22.919 -3.497 18 M_X89_00001 C4B C 0 12.217 18.340 -2.529 19 M_X89_00001 C5A C 0 6.087 22.514 -3.868 20 M_X89_00001 C5B C 0 12.270 19.698 -2.358 21 M_X89_00001 C6A C 0 7.061 22.388 -2.935 22 M_X89_00001 C6B C 0 11.131 20.276 -1.848 23 M_X89_00001 CBA C 0 7.908 22.464 -0.539 24 M_X89_00001 CBB C 0 8.784 20.269 -1.001 25 M_X89_00001 H1 H 0 9.053 24.181 -0.976 26 M_X89_00001 H1A H 0 7.673 24.536 -0.022 27 M_X89_00001 H2 H 0 11.224 23.121 0.256 28 M_X89_00001 H4 H 0 9.947 23.905 4.233 29 M_X89_00001 H5 H 0 7.883 24.323 2.574 30 M_X89_00001 HC3 H 0 3.508 23.434 -1.854 31 M_X89_00001 HC3A H 0 11.114 16.513 -2.421 32 M_X89_00001 HC5 H 0 6.307 22.344 -4.905 33 M_X89_00001 HC5A H 0 13.191 20.209 -2.586 34 M_X89_00001 HC6 H 0 8.071 22.102 -3.218 35 M_X89_00001 HC6A H 0 11.126 21.378 -1.700 36 M_X89_00001 HCB H 0 7.462 22.079 0.391 37 M_X89_00001 HCBA H 0 7.883 20.007 -1.539 38 M_X89_00001 HCBB H 0 8.573 19.937 0.028 39 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_X89_00001 O CBA SING 1 M_X89_00001 O CBB SING 2 M_X89_00001 N1 C1 SING 3 M_X89_00001 C1 CBA SING 4 M_X89_00001 C1 H1 SING 5 M_X89_00001 C1 H1A SING 6 M_X89_00001 C2 N1 SING 7 M_X89_00001 C5 N1 SING 8 M_X89_00001 N3 C2 DOUB 9 M_X89_00001 C2 H2 SING 10 M_X89_00001 N3 C4 SING 11 M_X89_00001 C4 C5 DOUB 12 M_X89_00001 C4 H4 SING 13 M_X89_00001 C5 H5 SING 14 M_X89_00001 C2A CL2A SING 15 M_X89_00001 C2B CL2B SING 16 M_X89_00001 C4A CL4A SING 17 M_X89_00001 C4B CL4B SING 18 M_X89_00001 CBA C1A SING 19 M_X89_00001 C6A C1A DOUB 20 M_X89_00001 C1A C2A SING 21 M_X89_00001 C6B C1B DOUB 22 M_X89_00001 C1B CBB SING 23 M_X89_00001 C1B C2B SING 24 M_X89_00001 C2A C3A DOUB 25 M_X89_00001 C3B C2B DOUB 26 M_X89_00001 C4A C3A SING 27 M_X89_00001 C3A HC3 SING 28 M_X89_00001 C4B C3B SING 29 M_X89_00001 C3B HC3A SING 30 M_X89_00001 C5A C4A DOUB 31 M_X89_00001 C5B C4B DOUB 32 M_X89_00001 C6A C5A SING 33 M_X89_00001 C5A HC5 SING 34 M_X89_00001 C5B C6B SING 35 M_X89_00001 C5B HC5A SING 36 M_X89_00001 C6A HC6 SING 37 M_X89_00001 C6B HC6A SING 38 M_X89_00001 CBA HCB SING 39 M_X89_00001 CBB HCBA SING 40 M_X89_00001 CBB HCBB SING 41 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_X89_00001 SMILES 'c1cc(c(cc1Cl)Cl)COC(Cn2ccnc2)c3ccc(cc3Cl)Cl' M_X89_00001 SMILES_CANONICAL 'c1cc(c(cc1Cl)Cl)CO[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl' M_X89_00001 InChI ;InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1 ; M_X89_00001 InChIKey BYBLEWFAAKGYCD-SFHVURJKSA-N # _pdbx_chem_comp_model_audit.model_id M_X89_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_X8Z_00001 # _pdbx_chem_comp_model.id M_X8Z_00001 _pdbx_chem_comp_model.comp_id X8Z # _pdbx_chem_comp_model_reference.model_id M_X8Z_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MCPRPL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_X8Z_00001 experiment_temperature 295.0 M_X8Z_00001 publication_doi 10.1107/S0567740880011296 M_X8Z_00001 r_factor 7.1 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_X8Z_00001 O1 O 0 8.159 3.687 5.674 1 M_X8Z_00001 C4 C 0 7.623 2.782 4.979 2 M_X8Z_00001 C2 C 0 8.437 1.931 4.009 3 M_X8Z_00001 C1 C 0 9.347 2.856 3.207 4 M_X8Z_00001 S S 0 10.167 1.985 1.826 5 M_X8Z_00001 C3 C 0 9.219 0.924 4.841 6 M_X8Z_00001 H11C H 0 8.743 3.680 2.798 7 M_X8Z_00001 H12C H 0 10.118 3.264 3.877 8 M_X8Z_00001 H31C H 0 9.868 1.460 5.550 9 M_X8Z_00001 H32C H 0 9.836 0.301 4.178 10 M_X8Z_00001 H33C H 0 8.518 0.285 5.398 11 M_X8Z_00001 H H 0 10.875 2.935 1.290 12 M_X8Z_00001 H2 H 0 7.758 1.399 3.327 13 M_X8Z_00001 N N 0 6.354 2.511 5.148 14 M_X8Z_00001 C8 C 0 5.540 3.198 6.178 15 M_X8Z_00001 C9 C 0 6.002 2.804 7.581 16 M_X8Z_00001 O3 O 0 5.627 3.597 8.539 17 M_X8Z_00001 O2 O 0 6.686 1.838 7.788 18 M_X8Z_00001 C5 C 0 5.551 1.491 4.422 19 M_X8Z_00001 C6 C 0 4.157 1.957 4.612 20 M_X8Z_00001 C7 C 0 4.129 2.741 5.900 21 M_X8Z_00001 H8 H 0 5.611 4.289 6.057 22 M_X8Z_00001 H51C H 0 5.816 1.468 3.354 23 M_X8Z_00001 H52C H 0 5.696 0.491 4.857 24 M_X8Z_00001 H71C H 0 3.465 3.612 5.797 25 M_X8Z_00001 H72C H 0 3.771 2.103 6.722 26 M_X8Z_00001 HA H 0 6.879 1.779 8.716 27 M_X8Z_00001 H61C H 0 3.476 1.095 4.679 28 M_X8Z_00001 H62C H 0 3.855 2.599 3.772 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_X8Z_00001 O1 C4 DOUB 1 M_X8Z_00001 C4 C2 SING 2 M_X8Z_00001 C4 N SING 3 M_X8Z_00001 C2 C1 SING 4 M_X8Z_00001 C2 C3 SING 5 M_X8Z_00001 C1 S SING 6 M_X8Z_00001 N C8 SING 7 M_X8Z_00001 N C5 SING 8 M_X8Z_00001 C8 C9 SING 9 M_X8Z_00001 C8 C7 SING 10 M_X8Z_00001 C9 O3 DOUB 11 M_X8Z_00001 C9 O2 SING 12 M_X8Z_00001 C5 C6 SING 13 M_X8Z_00001 C6 C7 SING 14 M_X8Z_00001 C2 H2 SING 15 M_X8Z_00001 C1 H11C SING 16 M_X8Z_00001 C1 H12C SING 17 M_X8Z_00001 C3 H31C SING 18 M_X8Z_00001 C3 H32C SING 19 M_X8Z_00001 C3 H33C SING 20 M_X8Z_00001 S H SING 21 M_X8Z_00001 C8 H8 SING 22 M_X8Z_00001 C5 H51C SING 23 M_X8Z_00001 C5 H52C SING 24 M_X8Z_00001 C7 H71C SING 25 M_X8Z_00001 C7 H72C SING 26 M_X8Z_00001 O2 HA SING 27 M_X8Z_00001 C6 H61C SING 28 M_X8Z_00001 C6 H62C SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_X8Z_00001 SMILES 'CC(CS)C(=O)N1CCCC1C(=O)O' M_X8Z_00001 SMILES_CANONICAL 'C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O' M_X8Z_00001 InChI ;InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 ; M_X8Z_00001 InChIKey FAKRSMQSSFJEIM-RQJHMYQMSA-N # _pdbx_chem_comp_model_audit.model_id M_X8Z_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_X9X_00001 # _pdbx_chem_comp_model.id M_X9X_00001 _pdbx_chem_comp_model.comp_id X9X # _pdbx_chem_comp_model_reference.model_id M_X9X_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ALITOL01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_X9X_00001 experiment_temperature 295.0 M_X9X_00001 publication_doi 10.1107/S0567740872003619 M_X9X_00001 r_factor 4.0 M_X9X_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_X9X_00001 OAA O 0 0.227 1.917 -0.189 1 M_X9X_00001 CAG C 0 -0.521 1.596 0.970 2 M_X9X_00001 CAI C 0 0.392 1.287 2.136 3 M_X9X_00001 OAC O 0 1.055 2.507 2.482 4 M_X9X_00001 CAK C 0 -0.317 0.711 3.368 5 M_X9X_00001 OAE O 0 -1.386 1.582 3.739 6 M_X9X_00001 CAL C 0 -0.843 -0.711 3.146 7 M_X9X_00001 OAF O 0 0.226 -1.582 2.775 8 M_X9X_00001 CAJ C 0 -1.552 -1.287 4.377 9 M_X9X_00001 OAD O 0 -2.215 -2.507 4.032 10 M_X9X_00001 CAH C 0 -0.639 -1.596 5.543 11 M_X9X_00001 OAB O 0 -1.387 -1.917 6.702 12 M_X9X_00001 H1 H 0 0.659 2.668 0.000 13 M_X9X_00001 H2 H 0 -1.073 0.845 0.736 14 M_X9X_00001 H3 H 0 -1.132 2.346 1.199 15 M_X9X_00001 H4 H 0 1.058 0.657 1.830 16 M_X9X_00001 H5 H 0 1.783 2.279 2.885 17 M_X9X_00001 H6 H 0 0.341 0.644 4.084 18 M_X9X_00001 H7 H 0 -1.305 1.730 4.631 19 M_X9X_00001 H8 H 0 -1.502 -0.644 2.430 20 M_X9X_00001 H9 H 0 0.145 -1.730 1.882 21 M_X9X_00001 H10 H 0 -2.218 -0.657 4.683 22 M_X9X_00001 H11 H 0 -2.944 -2.279 3.628 23 M_X9X_00001 H12 H 0 -0.029 -2.346 5.315 24 M_X9X_00001 H13 H 0 -0.087 -0.845 5.778 25 M_X9X_00001 H14 H 0 -1.819 -2.668 6.514 26 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_X9X_00001 OAB CAH SING 1 M_X9X_00001 CAH CAJ SING 2 M_X9X_00001 CAJ OAD SING 3 M_X9X_00001 CAJ CAL SING 4 M_X9X_00001 OAA CAG SING 5 M_X9X_00001 OAC CAI SING 6 M_X9X_00001 CAK CAL SING 7 M_X9X_00001 CAK CAI SING 8 M_X9X_00001 CAK OAE SING 9 M_X9X_00001 CAL OAF SING 10 M_X9X_00001 CAG CAI SING 11 M_X9X_00001 OAA H1 SING 12 M_X9X_00001 CAG H2 SING 13 M_X9X_00001 CAG H3 SING 14 M_X9X_00001 CAI H4 SING 15 M_X9X_00001 OAC H5 SING 16 M_X9X_00001 CAK H6 SING 17 M_X9X_00001 OAE H7 SING 18 M_X9X_00001 CAL H8 SING 19 M_X9X_00001 OAF H9 SING 20 M_X9X_00001 CAJ H10 SING 21 M_X9X_00001 OAD H11 SING 22 M_X9X_00001 CAH H12 SING 23 M_X9X_00001 CAH H13 SING 24 M_X9X_00001 OAB H14 SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_X9X_00001 SMILES 'C(C(C(C(C(CO)O)O)O)O)O' M_X9X_00001 SMILES_CANONICAL 'C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O' M_X9X_00001 InChI 'InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+' M_X9X_00001 InChIKey FBPFZTCFMRRESA-FBXFSONDSA-N # _pdbx_chem_comp_model_audit.model_id M_X9X_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XA7_00001 # _pdbx_chem_comp_model.id M_XA7_00001 _pdbx_chem_comp_model.comp_id XA7 # _pdbx_chem_comp_model_reference.model_id M_XA7_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XONGOX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XA7_00001 experiment_temperature 180.0 M_XA7_00001 publication_doi None M_XA7_00001 r_factor 5.24 M_XA7_00001 all_atoms_have_sites Y M_XA7_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XA7_00001 CAS C 0 18.817 21.298 4.231 1 M_XA7_00001 CAR C 0 20.057 20.568 4.703 2 M_XA7_00001 CAQ C 0 20.050 19.128 4.195 3 M_XA7_00001 CAP C 0 21.331 18.421 4.569 4 M_XA7_00001 CAO C 0 21.359 16.985 4.085 5 M_XA7_00001 CAN C 0 22.753 16.400 4.233 6 M_XA7_00001 NAM N 1 22.864 14.870 4.035 7 M_XA7_00001 CAT C 0 24.334 14.557 3.996 8 M_XA7_00001 CAU C 0 24.696 13.082 3.839 9 M_XA7_00001 CAV C 0 26.214 12.985 3.781 10 M_XA7_00001 CAW C 0 26.657 11.560 3.684 11 M_XA7_00001 CAX C 0 28.091 11.330 3.343 12 M_XA7_00001 CAY C 0 29.084 12.083 4.179 13 M_XA7_00001 CAL C 0 22.119 14.105 5.088 14 M_XA7_00001 CAK C 0 22.596 14.386 6.515 15 M_XA7_00001 CAJ C 0 21.767 13.508 7.450 16 M_XA7_00001 CAI C 0 22.244 13.722 8.878 17 M_XA7_00001 CAH C 0 21.506 13.387 10.174 18 M_XA7_00001 CAG C 0 22.498 13.348 11.327 19 M_XA7_00001 CAF C 0 22.178 14.448 2.706 20 M_XA7_00001 CAA C 0 22.773 15.034 1.435 21 M_XA7_00001 CAB C 0 21.983 14.557 0.244 22 M_XA7_00001 CAC C 0 22.606 15.010 -1.069 23 M_XA7_00001 CAD C 0 21.770 14.647 -2.272 24 M_XA7_00001 CAE C 0 21.443 13.184 -2.352 25 M_XA7_00001 HAS1 H 0 18.793 21.302 3.251 26 M_XA7_00001 HAS2 H 0 18.020 20.841 4.576 27 M_XA7_00001 HAS3 H 0 18.831 22.219 4.562 28 M_XA7_00001 HAR1 H 0 20.865 21.032 4.369 29 M_XA7_00001 HAR2 H 0 20.088 20.572 5.693 30 M_XA7_00001 HAQ1 H 0 19.945 19.124 3.211 31 M_XA7_00001 HAQ2 H 0 19.280 18.644 4.586 32 M_XA7_00001 HAP1 H 0 22.098 18.909 4.179 33 M_XA7_00001 HAP2 H 0 21.433 18.433 5.554 34 M_XA7_00001 HAO1 H 0 20.719 16.446 4.608 35 M_XA7_00001 HAO2 H 0 21.088 16.950 3.134 36 M_XA7_00001 HAN1 H 0 23.348 16.844 3.577 37 M_XA7_00001 HAN2 H 0 23.090 16.626 5.136 38 M_XA7_00001 HAT1 H 0 24.748 14.889 4.833 39 M_XA7_00001 HAT2 H 0 24.741 15.057 3.245 40 M_XA7_00001 HAL1 H 0 21.157 14.331 5.024 41 M_XA7_00001 HAL2 H 0 22.216 13.137 4.906 42 M_XA7_00001 HAF1 H 0 22.213 13.461 2.640 43 M_XA7_00001 HAF2 H 0 21.224 14.710 2.752 44 M_XA7_00001 HAU1 H 0 24.348 12.559 4.606 45 M_XA7_00001 HAU2 H 0 24.295 12.719 3.009 46 M_XA7_00001 HAV1 H 0 26.545 13.488 2.996 47 M_XA7_00001 HAV2 H 0 26.601 13.394 4.594 48 M_XA7_00001 HAW1 H 0 26.099 11.111 2.999 49 M_XA7_00001 HAW2 H 0 26.472 11.123 4.552 50 M_XA7_00001 HAX1 H 0 28.231 11.576 2.394 51 M_XA7_00001 HAX2 H 0 28.279 10.362 3.429 52 M_XA7_00001 HAY1 H 0 29.993 11.841 3.901 53 M_XA7_00001 HAY2 H 0 28.959 11.849 5.122 54 M_XA7_00001 HAY3 H 0 28.952 13.043 4.057 55 M_XA7_00001 HAK1 H 0 22.463 15.342 6.738 56 M_XA7_00001 HAK2 H 0 23.557 14.171 6.603 57 M_XA7_00001 HAJ1 H 0 21.875 12.555 7.200 58 M_XA7_00001 HAJ2 H 0 20.809 13.746 7.374 59 M_XA7_00001 HAI1 H 0 22.467 14.686 8.936 60 M_XA7_00001 HAI2 H 0 23.104 13.242 8.943 61 M_XA7_00001 HAH1 H 0 20.830 14.105 10.346 62 M_XA7_00001 HAH2 H 0 21.039 12.536 10.078 63 M_XA7_00001 HAG1 H 0 23.299 12.868 11.043 64 M_XA7_00001 HAG2 H 0 22.721 14.245 11.613 65 M_XA7_00001 HAG3 H 0 22.077 12.856 12.075 66 M_XA7_00001 HAA1 H 0 22.749 16.025 1.479 67 M_XA7_00001 HAA2 H 0 23.717 14.753 1.344 68 M_XA7_00001 HAB1 H 0 21.060 14.913 0.303 69 M_XA7_00001 HAB2 H 0 21.934 13.570 0.259 70 M_XA7_00001 HAC1 H 0 22.735 15.990 -1.045 71 M_XA7_00001 HAC2 H 0 23.501 14.593 -1.161 72 M_XA7_00001 HAD1 H 0 20.924 15.166 -2.241 73 M_XA7_00001 HAD2 H 0 22.254 14.913 -3.093 74 M_XA7_00001 HAE1 H 0 20.907 13.008 -3.153 75 M_XA7_00001 HAE2 H 0 20.934 12.918 -1.554 76 M_XA7_00001 HAE3 H 0 22.275 12.665 -2.393 77 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XA7_00001 CAS CAR SING 1 M_XA7_00001 CAR CAQ SING 2 M_XA7_00001 CAQ CAP SING 3 M_XA7_00001 CAP CAO SING 4 M_XA7_00001 CAO CAN SING 5 M_XA7_00001 CAN NAM SING 6 M_XA7_00001 NAM CAT SING 7 M_XA7_00001 NAM CAL SING 8 M_XA7_00001 NAM CAF SING 9 M_XA7_00001 CAT CAU SING 10 M_XA7_00001 CAU CAV SING 11 M_XA7_00001 CAV CAW SING 12 M_XA7_00001 CAW CAX SING 13 M_XA7_00001 CAX CAY SING 14 M_XA7_00001 CAL CAK SING 15 M_XA7_00001 CAK CAJ SING 16 M_XA7_00001 CAJ CAI SING 17 M_XA7_00001 CAI CAH SING 18 M_XA7_00001 CAH CAG SING 19 M_XA7_00001 CAF CAA SING 20 M_XA7_00001 CAA CAB SING 21 M_XA7_00001 CAB CAC SING 22 M_XA7_00001 CAC CAD SING 23 M_XA7_00001 CAD CAE SING 24 M_XA7_00001 CAS HAS1 SING 25 M_XA7_00001 CAS HAS2 SING 26 M_XA7_00001 CAS HAS3 SING 27 M_XA7_00001 CAR HAR1 SING 28 M_XA7_00001 CAR HAR2 SING 29 M_XA7_00001 CAQ HAQ1 SING 30 M_XA7_00001 CAQ HAQ2 SING 31 M_XA7_00001 CAP HAP1 SING 32 M_XA7_00001 CAP HAP2 SING 33 M_XA7_00001 CAO HAO1 SING 34 M_XA7_00001 CAO HAO2 SING 35 M_XA7_00001 CAN HAN1 SING 36 M_XA7_00001 CAN HAN2 SING 37 M_XA7_00001 CAT HAT1 SING 38 M_XA7_00001 CAT HAT2 SING 39 M_XA7_00001 CAL HAL1 SING 40 M_XA7_00001 CAL HAL2 SING 41 M_XA7_00001 CAF HAF1 SING 42 M_XA7_00001 CAF HAF2 SING 43 M_XA7_00001 CAU HAU1 SING 44 M_XA7_00001 CAU HAU2 SING 45 M_XA7_00001 CAV HAV1 SING 46 M_XA7_00001 CAV HAV2 SING 47 M_XA7_00001 CAW HAW1 SING 48 M_XA7_00001 CAW HAW2 SING 49 M_XA7_00001 CAX HAX1 SING 50 M_XA7_00001 CAX HAX2 SING 51 M_XA7_00001 CAY HAY1 SING 52 M_XA7_00001 CAY HAY2 SING 53 M_XA7_00001 CAY HAY3 SING 54 M_XA7_00001 CAK HAK1 SING 55 M_XA7_00001 CAK HAK2 SING 56 M_XA7_00001 CAJ HAJ1 SING 57 M_XA7_00001 CAJ HAJ2 SING 58 M_XA7_00001 CAI HAI1 SING 59 M_XA7_00001 CAI HAI2 SING 60 M_XA7_00001 CAH HAH1 SING 61 M_XA7_00001 CAH HAH2 SING 62 M_XA7_00001 CAG HAG1 SING 63 M_XA7_00001 CAG HAG2 SING 64 M_XA7_00001 CAG HAG3 SING 65 M_XA7_00001 CAA HAA1 SING 66 M_XA7_00001 CAA HAA2 SING 67 M_XA7_00001 CAB HAB1 SING 68 M_XA7_00001 CAB HAB2 SING 69 M_XA7_00001 CAC HAC1 SING 70 M_XA7_00001 CAC HAC2 SING 71 M_XA7_00001 CAD HAD1 SING 72 M_XA7_00001 CAD HAD2 SING 73 M_XA7_00001 CAE HAE1 SING 74 M_XA7_00001 CAE HAE2 SING 75 M_XA7_00001 CAE HAE3 SING 76 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XA7_00001 SMILES 'CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC' M_XA7_00001 SMILES_CANONICAL 'CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC' M_XA7_00001 InChI ;InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 ; M_XA7_00001 InChIKey DTIFFPXSSXFQCJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_XA7_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XDH_00001 # _pdbx_chem_comp_model.id M_XDH_00001 _pdbx_chem_comp_model.comp_id XDH # _pdbx_chem_comp_model_reference.model_id M_XDH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TIJVEN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XDH_00001 experiment_temperature 293.0 M_XDH_00001 publication_doi 10.1107/S0108270101012112 M_XDH_00001 r_factor 5.4 M_XDH_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XDH_00001 CAA C 0 18.850 1.703 3.162 1 M_XDH_00001 CAB C 0 18.057 1.755 5.539 2 M_XDH_00001 OAC O 0 14.266 -2.703 2.777 3 M_XDH_00001 OAD O 0 14.191 6.181 2.935 4 M_XDH_00001 CLAE CL 0 13.832 -0.340 1.136 5 M_XDH_00001 CLAF CL 0 16.233 -3.244 4.954 6 M_XDH_00001 CLAG CL 0 16.765 6.327 1.593 7 M_XDH_00001 CLAH CL 0 13.019 4.080 4.714 8 M_XDH_00001 CAI C 0 15.817 0.587 2.687 9 M_XDH_00001 CAJ C 0 16.880 -0.682 4.380 10 M_XDH_00001 CAK C 0 17.162 4.050 2.993 11 M_XDH_00001 CAL C 0 15.491 3.077 4.368 12 M_XDH_00001 CAM C 0 15.110 -1.680 3.073 13 M_XDH_00001 CAN C 0 15.020 5.146 3.247 14 M_XDH_00001 CAO C 0 15.015 -0.481 2.396 15 M_XDH_00001 CAP C 0 16.085 -1.765 4.065 16 M_XDH_00001 CAQ C 0 16.301 5.094 2.718 17 M_XDH_00001 CAR C 0 14.640 4.104 4.092 18 M_XDH_00001 CAS C 0 16.757 0.531 3.722 19 M_XDH_00001 CAT C 0 16.759 3.007 3.800 20 M_XDH_00001 CAU C 0 17.602 1.754 4.067 21 M_XDH_00001 HAA H 0 19.354 0.910 3.357 22 M_XDH_00001 HAAA H 0 19.395 2.476 3.325 23 M_XDH_00001 HAAB H 0 18.578 1.692 2.242 24 M_XDH_00001 HAB H 0 18.581 2.541 5.712 25 M_XDH_00001 HABA H 0 17.287 1.752 6.112 26 M_XDH_00001 HABB H 0 18.586 0.973 5.710 27 M_XDH_00001 HOAC H 0 14.437 -3.346 3.255 28 M_XDH_00001 HOAD H 0 13.472 6.082 3.317 29 M_XDH_00001 HAI H 0 15.736 1.367 2.187 30 M_XDH_00001 HAJ H 0 17.515 -0.769 5.052 31 M_XDH_00001 HAK H 0 18.019 4.050 2.630 32 M_XDH_00001 HAL H 0 15.218 2.405 4.949 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XDH_00001 CAA CAU SING 1 M_XDH_00001 CAA HAA SING 2 M_XDH_00001 CAA HAAA SING 3 M_XDH_00001 CAA HAAB SING 4 M_XDH_00001 CAB CAU SING 5 M_XDH_00001 CAB HAB SING 6 M_XDH_00001 CAB HABA SING 7 M_XDH_00001 CAB HABB SING 8 M_XDH_00001 CAM OAC SING 9 M_XDH_00001 OAC HOAC SING 10 M_XDH_00001 OAD CAN SING 11 M_XDH_00001 OAD HOAD SING 12 M_XDH_00001 CAO CLAE SING 13 M_XDH_00001 CAP CLAF SING 14 M_XDH_00001 CLAG CAQ SING 15 M_XDH_00001 CLAH CAR SING 16 M_XDH_00001 CAS CAI DOUB 17 M_XDH_00001 CAI CAO SING 18 M_XDH_00001 CAI HAI SING 19 M_XDH_00001 CAS CAJ SING 20 M_XDH_00001 CAJ CAP DOUB 21 M_XDH_00001 CAJ HAJ SING 22 M_XDH_00001 CAQ CAK DOUB 23 M_XDH_00001 CAK CAT SING 24 M_XDH_00001 CAK HAK SING 25 M_XDH_00001 CAR CAL SING 26 M_XDH_00001 CAL CAT DOUB 27 M_XDH_00001 CAL HAL SING 28 M_XDH_00001 CAP CAM SING 29 M_XDH_00001 CAO CAM DOUB 30 M_XDH_00001 CAN CAR DOUB 31 M_XDH_00001 CAN CAQ SING 32 M_XDH_00001 CAU CAS SING 33 M_XDH_00001 CAT CAU SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XDH_00001 SMILES 'CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl' M_XDH_00001 SMILES_CANONICAL 'CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl' M_XDH_00001 InChI ;InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 ; M_XDH_00001 InChIKey KYPYTERUKNKOLP-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_XDH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XDI_00001 # _pdbx_chem_comp_model.id M_XDI_00001 _pdbx_chem_comp_model.comp_id XDI # _pdbx_chem_comp_model_reference.model_id M_XDI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FATLER01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XDI_00001 experiment_temperature 293.0 M_XDI_00001 publication_doi 10.1107/S0108270101012112 M_XDI_00001 r_factor 3.9 M_XDI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XDI_00001 CAA C 0 5.423 7.083 6.175 1 M_XDI_00001 CAB C 0 7.083 5.423 5.443 2 M_XDI_00001 OAC O 0 2.592 3.907 1.247 3 M_XDI_00001 OAD O 0 3.907 2.592 10.371 4 M_XDI_00001 BRAE BR 0 1.783 6.709 2.132 5 M_XDI_00001 BRAF BR 0 4.659 1.806 2.178 6 M_XDI_00001 BRAG BR 0 1.806 4.659 9.440 7 M_XDI_00001 BRAH BR 0 6.709 1.783 9.486 8 M_XDI_00001 CAI C 0 3.806 5.985 4.005 9 M_XDI_00001 CAJ C 0 4.926 3.913 4.042 10 M_XDI_00001 CAK C 0 3.913 4.926 7.576 11 M_XDI_00001 CAL C 0 5.985 3.806 7.613 12 M_XDI_00001 CAM C 0 3.289 4.296 2.348 13 M_XDI_00001 CAN C 0 4.296 3.289 9.270 14 M_XDI_00001 CAO C 0 3.073 5.579 2.894 15 M_XDI_00001 CAP C 0 4.256 3.466 2.920 16 M_XDI_00001 CAQ C 0 3.466 4.256 8.698 17 M_XDI_00001 CAR C 0 5.579 3.073 8.724 18 M_XDI_00001 CAS C 0 4.767 5.176 4.602 19 M_XDI_00001 CAT C 0 5.176 4.767 7.016 20 M_XDI_00001 CAU C 0 5.606 5.606 5.809 21 M_XDI_00001 HAA H 0 4.494 7.259 6.343 22 M_XDI_00001 HAAA H 0 5.726 7.632 5.448 23 M_XDI_00001 HAAB H 0 5.935 7.284 6.963 24 M_XDI_00001 HAB H 0 7.284 5.935 4.655 25 M_XDI_00001 HABA H 0 7.632 5.726 6.170 26 M_XDI_00001 HABB H 0 7.259 4.494 5.275 27 M_XDI_00001 HOAC H 0 2.287 3.156 1.367 28 M_XDI_00001 HOAD H 0 3.156 2.287 10.251 29 M_XDI_00001 HAI H 0 3.649 6.829 4.361 30 M_XDI_00001 HAJ H 0 5.527 3.330 4.450 31 M_XDI_00001 HAK H 0 3.330 5.527 7.168 32 M_XDI_00001 HAL H 0 6.829 3.649 7.257 33 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XDI_00001 CAA CAU SING 1 M_XDI_00001 CAA HAA SING 2 M_XDI_00001 CAA HAAA SING 3 M_XDI_00001 CAA HAAB SING 4 M_XDI_00001 CAB CAU SING 5 M_XDI_00001 CAB HAB SING 6 M_XDI_00001 CAB HABA SING 7 M_XDI_00001 CAB HABB SING 8 M_XDI_00001 CAM OAC SING 9 M_XDI_00001 OAC HOAC SING 10 M_XDI_00001 OAD CAN SING 11 M_XDI_00001 OAD HOAD SING 12 M_XDI_00001 CAO BRAE SING 13 M_XDI_00001 CAP BRAF SING 14 M_XDI_00001 BRAG CAQ SING 15 M_XDI_00001 BRAH CAR SING 16 M_XDI_00001 CAS CAI DOUB 17 M_XDI_00001 CAI CAO SING 18 M_XDI_00001 CAI HAI SING 19 M_XDI_00001 CAS CAJ SING 20 M_XDI_00001 CAJ CAP DOUB 21 M_XDI_00001 CAJ HAJ SING 22 M_XDI_00001 CAQ CAK DOUB 23 M_XDI_00001 CAK CAT SING 24 M_XDI_00001 CAK HAK SING 25 M_XDI_00001 CAR CAL SING 26 M_XDI_00001 CAL CAT DOUB 27 M_XDI_00001 CAL HAL SING 28 M_XDI_00001 CAO CAM DOUB 29 M_XDI_00001 CAP CAM SING 30 M_XDI_00001 CAN CAR DOUB 31 M_XDI_00001 CAN CAQ SING 32 M_XDI_00001 CAU CAS SING 33 M_XDI_00001 CAT CAU SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XDI_00001 SMILES 'CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br' M_XDI_00001 SMILES_CANONICAL 'CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br' M_XDI_00001 InChI ;InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 ; M_XDI_00001 InChIKey VEORPZCZECFIRK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_XDI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XED_00001 # _pdbx_chem_comp_model.id M_XED_00001 _pdbx_chem_comp_model.comp_id XED # _pdbx_chem_comp_model_reference.model_id M_XED_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CUYCEF01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XED_00001 experiment_temperature 100.0 M_XED_00001 publication_doi 10.1039/c1ce05966a M_XED_00001 r_factor 3.44 M_XED_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XED_00001 C1 C 0 -17.391 3.136 11.729 1 M_XED_00001 C2 C 0 -18.071 2.907 13.067 2 M_XED_00001 N3 N 0 -16.381 4.184 11.898 3 M_XED_00001 N4 N 0 -18.710 4.133 13.524 4 M_XED_00001 C5 C 0 -16.969 5.440 12.375 5 M_XED_00001 C6 C 0 -17.718 5.190 13.676 6 M_XED_00001 C7 C 0 -19.435 3.917 14.767 7 M_XED_00001 C8 C 0 -15.425 4.378 10.877 8 M_XED_00001 C9 C 0 -15.694 4.348 9.503 9 M_XED_00001 C10 C 0 -14.098 4.677 11.255 10 M_XED_00001 F11 F 0 -13.830 4.715 12.571 11 M_XED_00001 C12 C 0 -14.672 4.624 8.561 12 M_XED_00001 C13 C 0 -13.079 4.925 10.371 13 M_XED_00001 C14 C 0 -13.368 4.903 8.995 14 M_XED_00001 O15 O 0 -16.972 4.111 9.101 15 M_XED_00001 N16 N 0 -14.982 4.673 7.204 16 M_XED_00001 C17 C 0 -14.037 4.944 6.300 17 M_XED_00001 C18 C 0 -16.401 4.581 6.793 18 M_XED_00001 C19 C 0 -17.074 3.622 7.753 19 M_XED_00001 C20 C 0 -17.037 5.968 6.789 20 M_XED_00001 C21 C 0 -12.717 5.183 6.647 21 M_XED_00001 C22 C 0 -12.325 5.202 8.023 22 M_XED_00001 O23 O 0 -12.012 5.398 4.380 23 M_XED_00001 C24 C 0 -11.734 5.458 5.564 24 M_XED_00001 O25 O 0 -10.518 5.777 5.981 25 M_XED_00001 O26 O 0 -11.147 5.476 8.396 26 M_XED_00001 H1C1 H 0 -16.896 2.208 11.409 27 M_XED_00001 H1C2 H 0 -18.180 3.384 11.006 28 M_XED_00001 H2C1 H 0 -17.310 2.539 13.770 29 M_XED_00001 H2C2 H 0 -18.835 2.122 12.974 30 M_XED_00001 H5C1 H 0 -16.173 6.178 12.550 31 M_XED_00001 H5C2 H 0 -17.664 5.855 11.631 32 M_XED_00001 H6C1 H 0 -16.987 4.927 14.454 33 M_XED_00001 H6C2 H 0 -18.214 6.130 13.957 34 M_XED_00001 H7C1 H 0 -18.782 3.563 15.576 35 M_XED_00001 H7C2 H 0 -19.946 4.841 15.066 36 M_XED_00001 H7C3 H 0 -20.193 3.132 14.648 37 M_XED_00001 H13 H 0 -12.084 5.130 10.745 38 M_XED_00001 H17 H 0 -14.388 4.989 5.278 39 M_XED_00001 H18 H 0 -16.400 4.135 5.801 40 M_XED_00001 H191 H 0 -18.150 3.562 7.552 41 M_XED_00001 H192 H 0 -16.615 2.631 7.652 42 M_XED_00001 H201 H 0 -16.993 6.410 7.786 43 M_XED_00001 H202 H 0 -18.073 5.884 6.458 44 M_XED_00001 H203 H 0 -16.510 6.624 6.095 45 M_XED_00001 H25 H 0 -10.568 5.748 6.940 46 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XED_00001 C1 C2 SING 1 M_XED_00001 C1 N3 SING 2 M_XED_00001 C1 H1C1 SING 3 M_XED_00001 C1 H1C2 SING 4 M_XED_00001 C2 N4 SING 5 M_XED_00001 C2 H2C1 SING 6 M_XED_00001 C2 H2C2 SING 7 M_XED_00001 N3 C5 SING 8 M_XED_00001 N3 C8 SING 9 M_XED_00001 N4 C6 SING 10 M_XED_00001 N4 C7 SING 11 M_XED_00001 C5 C6 SING 12 M_XED_00001 C5 H5C1 SING 13 M_XED_00001 C5 H5C2 SING 14 M_XED_00001 C6 H6C1 SING 15 M_XED_00001 C6 H6C2 SING 16 M_XED_00001 C7 H7C1 SING 17 M_XED_00001 C7 H7C2 SING 18 M_XED_00001 C7 H7C3 SING 19 M_XED_00001 C8 C9 DOUB 20 M_XED_00001 C8 C10 SING 21 M_XED_00001 C9 C12 SING 22 M_XED_00001 C9 O15 SING 23 M_XED_00001 C10 F11 SING 24 M_XED_00001 C10 C13 DOUB 25 M_XED_00001 C12 C14 DOUB 26 M_XED_00001 C12 N16 SING 27 M_XED_00001 C13 C14 SING 28 M_XED_00001 C13 H13 SING 29 M_XED_00001 C14 C22 SING 30 M_XED_00001 O15 C19 SING 31 M_XED_00001 N16 C17 SING 32 M_XED_00001 N16 C18 SING 33 M_XED_00001 C17 C21 DOUB 34 M_XED_00001 C17 H17 SING 35 M_XED_00001 C18 C19 SING 36 M_XED_00001 C18 C20 SING 37 M_XED_00001 C18 H18 SING 38 M_XED_00001 C19 H191 SING 39 M_XED_00001 C19 H192 SING 40 M_XED_00001 C20 H201 SING 41 M_XED_00001 C20 H202 SING 42 M_XED_00001 C20 H203 SING 43 M_XED_00001 C21 C22 SING 44 M_XED_00001 C21 C24 SING 45 M_XED_00001 C22 O26 DOUB 46 M_XED_00001 O23 C24 DOUB 47 M_XED_00001 C24 O25 SING 48 M_XED_00001 O25 H25 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XED_00001 SMILES 'CC1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O' M_XED_00001 SMILES_CANONICAL 'C[C@@H]1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O' M_XED_00001 InChI ;InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1 ; M_XED_00001 InChIKey GSDSWSVVBLHKDQ-SNVBAGLBSA-N # _pdbx_chem_comp_model_audit.model_id M_XED_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XIX_00001 # _pdbx_chem_comp_model.id M_XIX_00001 _pdbx_chem_comp_model.comp_id XIX # _pdbx_chem_comp_model_reference.model_id M_XIX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DAMTRZ11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XIX_00001 experiment_temperature 200.0 M_XIX_00001 publication_doi 10.1002/zaac.201000298 M_XIX_00001 r_factor 3.15 M_XIX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XIX_00001 N1 N 0 -3.725 1.755 8.501 1 M_XIX_00001 N2 N 0 -2.693 1.120 7.809 2 M_XIX_00001 N4 N 0 -0.320 1.084 7.843 3 M_XIX_00001 C6 C 0 -3.045 2.447 9.402 4 M_XIX_00001 N7 N 0 -1.698 2.318 9.349 5 M_XIX_00001 N8 N 0 -3.658 3.173 10.396 6 M_XIX_00001 C2 C 0 -1.516 1.472 8.334 7 M_XIX_00001 H2 H 0 -2.874 0.598 7.167 8 M_XIX_00001 H41N H 0 0.364 1.231 8.359 9 M_XIX_00001 H42N H 0 -0.321 0.370 7.383 10 M_XIX_00001 H81N H 0 -4.515 3.267 10.271 11 M_XIX_00001 H82N H 0 -3.195 3.861 10.681 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XIX_00001 N1 N2 SING 1 M_XIX_00001 N1 C6 DOUB 2 M_XIX_00001 N2 C2 SING 3 M_XIX_00001 N4 C2 SING 4 M_XIX_00001 C6 N7 SING 5 M_XIX_00001 C6 N8 SING 6 M_XIX_00001 N7 C2 DOUB 7 M_XIX_00001 N2 H2 SING 8 M_XIX_00001 N4 H41N SING 9 M_XIX_00001 N4 H42N SING 10 M_XIX_00001 N8 H81N SING 11 M_XIX_00001 N8 H82N SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XIX_00001 SMILES 'c1([nH]nc(n1)N)N' M_XIX_00001 SMILES_CANONICAL 'c1([nH]nc(n1)N)N' M_XIX_00001 InChI 'InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)' M_XIX_00001 InChIKey PKWIYNIDEDLDCJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_XIX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XIY_00001 # _pdbx_chem_comp_model.id M_XIY_00001 _pdbx_chem_comp_model.comp_id XIY # _pdbx_chem_comp_model_reference.model_id M_XIY_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LIKCEN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XIY_00001 experiment_temperature 295.0 M_XIY_00001 publication_doi 10.1107/S0108270194006001 M_XIY_00001 r_factor 4.25 M_XIY_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XIY_00001 NG N 0 11.790 1.849 0.779 1 M_XIY_00001 CD1 C 0 10.690 2.084 0.097 2 M_XIY_00001 NE1 N 0 9.856 2.950 0.728 3 M_XIY_00001 CE2 C 0 10.465 3.317 1.910 4 M_XIY_00001 CZ2 C 0 10.076 4.140 2.959 5 M_XIY_00001 CH2 C 0 10.958 4.266 4.016 6 M_XIY_00001 CZ3 C 0 12.194 3.602 4.028 7 M_XIY_00001 CE3 C 0 12.575 2.787 2.986 8 M_XIY_00001 CD2 C 0 11.678 2.624 1.925 9 M_XIY_00001 C C 0 10.337 1.432 -1.197 10 M_XIY_00001 O O 0 9.435 0.346 -1.015 11 M_XIY_00001 HE1 H 0 9.150 3.295 0.389 12 M_XIY_00001 HC1 H 0 11.190 1.142 -1.626 13 M_XIY_00001 HC2 H 0 9.972 2.107 -1.829 14 M_XIY_00001 HZ2 H 0 9.088 4.575 3.015 15 M_XIY_00001 HH2 H 0 10.775 4.912 4.708 16 M_XIY_00001 HZ3 H 0 12.821 3.755 4.742 17 M_XIY_00001 HE3 H 0 13.493 2.291 2.913 18 M_XIY_00001 H H 0 9.922 -0.383 -0.898 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XIY_00001 NG CD1 DOUB 1 M_XIY_00001 NG CD2 SING 2 M_XIY_00001 CD1 NE1 SING 3 M_XIY_00001 CD1 C SING 4 M_XIY_00001 NE1 CE2 SING 5 M_XIY_00001 CE2 CZ2 DOUB 6 M_XIY_00001 CE2 CD2 SING 7 M_XIY_00001 CZ2 CH2 SING 8 M_XIY_00001 CH2 CZ3 DOUB 9 M_XIY_00001 CZ3 CE3 SING 10 M_XIY_00001 CE3 CD2 DOUB 11 M_XIY_00001 C O SING 12 M_XIY_00001 NE1 HE1 SING 13 M_XIY_00001 C HC1 SING 14 M_XIY_00001 C HC2 SING 15 M_XIY_00001 CZ2 HZ2 SING 16 M_XIY_00001 CH2 HH2 SING 17 M_XIY_00001 CZ3 HZ3 SING 18 M_XIY_00001 CE3 HE3 SING 19 M_XIY_00001 O H SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XIY_00001 SMILES 'c1ccc2c(c1)[nH]c(n2)CO' M_XIY_00001 SMILES_CANONICAL 'c1ccc2c(c1)[nH]c(n2)CO' M_XIY_00001 InChI 'InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)' M_XIY_00001 InChIKey IAJLTMBBAVVMQO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_XIY_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XK2_00001 # _pdbx_chem_comp_model.id M_XK2_00001 _pdbx_chem_comp_model.comp_id XK2 # _pdbx_chem_comp_model_reference.model_id M_XK2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEYVOH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XK2_00001 experiment_temperature 203.0 M_XK2_00001 publication_doi 10.1021/ja972357h M_XK2_00001 r_factor 4.2 M_XK2_00001 all_atoms_have_sites Y M_XK2_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XK2_00001 C1 C 0 2.474 8.337 8.581 1 M_XK2_00001 O1 O 0 1.217 8.480 8.550 2 M_XK2_00001 N2 N 0 3.106 8.144 9.777 3 M_XK2_00001 C2 C 0 2.252 7.885 10.920 4 M_XK2_00001 C3 C 0 4.390 8.839 10.118 5 M_XK2_00001 C4 C 0 5.601 8.146 9.439 6 M_XK2_00001 O4 O 0 6.749 8.745 10.004 7 M_XK2_00001 C5 C 0 5.629 8.262 7.923 8 M_XK2_00001 O5 O 0 6.762 7.555 7.374 9 M_XK2_00001 C6 C 0 4.418 7.678 7.214 10 M_XK2_00001 N7 N 0 3.207 8.481 7.443 11 M_XK2_00001 C7 C 0 2.431 8.844 6.231 12 M_XK2_00001 C20 C 0 2.803 6.888 11.897 13 M_XK2_00001 C21 C 0 3.400 5.692 11.480 14 M_XK2_00001 C22 C 0 3.764 4.691 12.320 15 M_XK2_00001 C23 C 0 3.486 4.837 13.703 16 M_XK2_00001 C24 C 0 3.734 3.806 14.649 17 M_XK2_00001 C25 C 0 3.480 3.973 15.980 18 M_XK2_00001 C26 C 0 2.970 5.180 16.408 19 M_XK2_00001 C27 C 0 2.648 6.190 15.560 20 M_XK2_00001 C28 C 0 2.942 6.028 14.188 21 M_XK2_00001 C29 C 0 2.615 7.043 13.272 22 M_XK2_00001 C31 C 0 4.339 10.339 9.899 23 M_XK2_00001 C32 C 0 3.385 10.983 10.848 24 M_XK2_00001 C33 C 0 3.670 11.051 12.173 25 M_XK2_00001 C34 C 0 2.794 11.625 13.086 26 M_XK2_00001 C35 C 0 1.642 12.136 12.630 27 M_XK2_00001 C36 C 0 1.326 12.077 11.268 28 M_XK2_00001 C37 C 0 2.247 11.507 10.384 29 M_XK2_00001 C61 C 0 4.251 6.190 7.469 30 M_XK2_00001 C62 C 0 3.278 5.537 6.473 31 M_XK2_00001 C63 C 0 3.678 5.261 5.202 32 M_XK2_00001 C64 C 0 2.740 4.721 4.209 33 M_XK2_00001 C65 C 0 1.466 4.464 4.676 34 M_XK2_00001 C66 C 0 1.092 4.746 5.898 35 M_XK2_00001 C67 C 0 1.972 5.282 6.840 36 M_XK2_00001 C70 C 0 3.283 9.292 5.068 37 M_XK2_00001 C71 C 0 3.306 8.599 3.936 38 M_XK2_00001 C72 C 0 4.046 9.041 2.837 39 M_XK2_00001 C73 C 0 4.061 8.300 1.640 40 M_XK2_00001 C74 C 0 4.760 8.768 0.521 41 M_XK2_00001 C75 C 0 5.460 9.969 0.632 42 M_XK2_00001 C76 C 0 5.501 10.671 1.790 43 M_XK2_00001 C77 C 0 4.764 10.219 2.935 44 M_XK2_00001 C78 C 0 4.745 10.926 4.098 45 M_XK2_00001 C79 C 0 4.007 10.485 5.181 46 M_XK2_00001 H21A H 0 2.042 8.696 11.351 47 M_XK2_00001 H22A H 0 1.405 7.577 10.597 48 M_XK2_00001 H3 H 0 4.516 8.712 11.044 49 M_XK2_00001 H4 H 0 5.604 7.233 9.679 50 M_XK2_00001 HO4 H 0 6.885 9.058 10.329 51 M_XK2_00001 H5 H 0 5.701 9.183 7.699 52 M_XK2_00001 HO5 H 0 7.402 7.984 7.864 53 M_XK2_00001 H6 H 0 4.618 7.764 6.280 54 M_XK2_00001 H71A H 0 1.893 8.108 5.978 55 M_XK2_00001 H72 H 0 1.811 9.528 6.456 56 M_XK2_00001 H21 H 0 3.531 5.597 10.549 57 M_XK2_00001 H22 H 0 4.204 3.921 11.985 58 M_XK2_00001 H24 H 0 4.074 2.973 14.360 59 M_XK2_00001 H25 H 0 3.651 3.287 16.617 60 M_XK2_00001 H26 H 0 2.849 5.315 17.347 61 M_XK2_00001 H27 H 0 2.221 6.993 15.872 62 M_XK2_00001 H29 H 0 2.259 7.862 13.610 63 M_XK2_00001 H311 H 0 4.082 10.520 9.001 64 M_XK2_00001 H312 H 0 5.210 10.703 10.020 65 M_XK2_00001 H33 H 0 4.481 10.678 12.478 66 M_XK2_00001 H34 H 0 3.049 11.677 13.999 67 M_XK2_00001 H35 H 0 1.017 12.527 13.257 68 M_XK2_00001 H36 H 0 0.480 12.427 10.984 69 M_XK2_00001 H37 H 0 2.021 11.533 9.465 70 M_XK2_00001 H611 H 0 5.098 5.762 7.410 71 M_XK2_00001 H612 H 0 3.945 6.061 8.354 72 M_XK2_00001 H63 H 0 4.556 5.465 4.942 73 M_XK2_00001 H64 H 0 3.067 4.549 3.314 74 M_XK2_00001 H65 H 0 0.895 4.074 4.044 75 M_XK2_00001 H66 H 0 0.186 4.607 6.113 76 M_XK2_00001 H67 H 0 1.659 5.442 7.719 77 M_XK2_00001 H71 H 0 2.820 7.776 3.856 78 M_XK2_00001 H73 H 0 3.586 7.477 1.584 79 M_XK2_00001 H74 H 0 4.740 8.288 -0.302 80 M_XK2_00001 H75 H 0 5.910 10.300 -0.134 81 M_XK2_00001 H76 H 0 6.034 11.463 1.878 82 M_XK2_00001 H78 H 0 5.246 11.739 4.157 83 M_XK2_00001 H79 H 0 3.987 10.979 5.986 84 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XK2_00001 C1 O1 DOUB 1 M_XK2_00001 C1 N2 SING 2 M_XK2_00001 C1 N7 SING 3 M_XK2_00001 N2 C2 SING 4 M_XK2_00001 N2 C3 SING 5 M_XK2_00001 C2 C20 SING 6 M_XK2_00001 C2 H21A SING 7 M_XK2_00001 C2 H22A SING 8 M_XK2_00001 C3 C4 SING 9 M_XK2_00001 C3 C31 SING 10 M_XK2_00001 C3 H3 SING 11 M_XK2_00001 C4 O4 SING 12 M_XK2_00001 C4 C5 SING 13 M_XK2_00001 C4 H4 SING 14 M_XK2_00001 O4 HO4 SING 15 M_XK2_00001 C5 O5 SING 16 M_XK2_00001 C5 C6 SING 17 M_XK2_00001 C5 H5 SING 18 M_XK2_00001 O5 HO5 SING 19 M_XK2_00001 C6 N7 SING 20 M_XK2_00001 C6 C61 SING 21 M_XK2_00001 C6 H6 SING 22 M_XK2_00001 N7 C7 SING 23 M_XK2_00001 C7 C70 SING 24 M_XK2_00001 C7 H71A SING 25 M_XK2_00001 C7 H72 SING 26 M_XK2_00001 C20 C21 DOUB 27 M_XK2_00001 C20 C29 SING 28 M_XK2_00001 C21 C22 SING 29 M_XK2_00001 C21 H21 SING 30 M_XK2_00001 C22 C23 DOUB 31 M_XK2_00001 C22 H22 SING 32 M_XK2_00001 C23 C24 SING 33 M_XK2_00001 C23 C28 SING 34 M_XK2_00001 C24 C25 DOUB 35 M_XK2_00001 C24 H24 SING 36 M_XK2_00001 C25 C26 SING 37 M_XK2_00001 C25 H25 SING 38 M_XK2_00001 C26 C27 DOUB 39 M_XK2_00001 C26 H26 SING 40 M_XK2_00001 C27 C28 SING 41 M_XK2_00001 C27 H27 SING 42 M_XK2_00001 C28 C29 DOUB 43 M_XK2_00001 C29 H29 SING 44 M_XK2_00001 C31 C32 SING 45 M_XK2_00001 C31 H311 SING 46 M_XK2_00001 C31 H312 SING 47 M_XK2_00001 C32 C33 DOUB 48 M_XK2_00001 C32 C37 SING 49 M_XK2_00001 C33 C34 SING 50 M_XK2_00001 C33 H33 SING 51 M_XK2_00001 C34 C35 DOUB 52 M_XK2_00001 C34 H34 SING 53 M_XK2_00001 C35 C36 SING 54 M_XK2_00001 C35 H35 SING 55 M_XK2_00001 C36 C37 DOUB 56 M_XK2_00001 C36 H36 SING 57 M_XK2_00001 C37 H37 SING 58 M_XK2_00001 C61 C62 SING 59 M_XK2_00001 C61 H611 SING 60 M_XK2_00001 C61 H612 SING 61 M_XK2_00001 C62 C63 DOUB 62 M_XK2_00001 C62 C67 SING 63 M_XK2_00001 C63 C64 SING 64 M_XK2_00001 C63 H63 SING 65 M_XK2_00001 C64 C65 DOUB 66 M_XK2_00001 C64 H64 SING 67 M_XK2_00001 C65 C66 SING 68 M_XK2_00001 C65 H65 SING 69 M_XK2_00001 C66 C67 DOUB 70 M_XK2_00001 C66 H66 SING 71 M_XK2_00001 C67 H67 SING 72 M_XK2_00001 C70 C71 DOUB 73 M_XK2_00001 C70 C79 SING 74 M_XK2_00001 C71 C72 SING 75 M_XK2_00001 C71 H71 SING 76 M_XK2_00001 C72 C73 DOUB 77 M_XK2_00001 C72 C77 SING 78 M_XK2_00001 C73 C74 SING 79 M_XK2_00001 C73 H73 SING 80 M_XK2_00001 C74 C75 DOUB 81 M_XK2_00001 C74 H74 SING 82 M_XK2_00001 C75 C76 SING 83 M_XK2_00001 C75 H75 SING 84 M_XK2_00001 C76 C77 DOUB 85 M_XK2_00001 C76 H76 SING 86 M_XK2_00001 C77 C78 SING 87 M_XK2_00001 C78 C79 DOUB 88 M_XK2_00001 C78 H78 SING 89 M_XK2_00001 C79 H79 SING 90 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XK2_00001 SMILES 'c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O' M_XK2_00001 SMILES_CANONICAL ;c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O ; M_XK2_00001 InChI ;InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1 ; M_XK2_00001 InChIKey VUYPJDFAKYXJEV-WESAGZJESA-N # _pdbx_chem_comp_model_audit.model_id M_XK2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XP1_00001 # _pdbx_chem_comp_model.id M_XP1_00001 _pdbx_chem_comp_model.comp_id XP1 # _pdbx_chem_comp_model_reference.model_id M_XP1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PACSOB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XP1_00001 experiment_temperature 295.0 M_XP1_00001 publication_doi None M_XP1_00001 r_factor 3.8 M_XP1_00001 all_atoms_have_sites Y M_XP1_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XP1_00001 CAG C 0 -7.814 3.143 -4.824 1 M_XP1_00001 NAF N 0 -6.596 2.384 -4.949 2 M_XP1_00001 CAK C 0 -6.312 1.759 -6.226 3 M_XP1_00001 CAE C 0 -5.633 2.436 -3.976 4 M_XP1_00001 CAJ C 0 -5.854 3.138 -2.773 5 M_XP1_00001 CAI C 0 -4.916 3.126 -1.777 6 M_XP1_00001 CAD C 0 -3.712 2.446 -1.911 7 M_XP1_00001 CAC C 0 -2.714 2.446 -0.854 8 M_XP1_00001 OAH O 0 -1.610 1.851 -1.051 9 M_XP1_00001 CAA C 0 -3.477 1.787 -3.114 10 M_XP1_00001 CAB C 0 -4.404 1.776 -4.121 11 M_XP1_00001 OXT O 0 -2.973 3.047 0.242 12 M_XP1_00001 HAG1 H 0 -8.283 2.879 -3.955 13 M_XP1_00001 HAG2 H 0 -7.617 4.062 -4.837 14 M_XP1_00001 HAG3 H 0 -8.453 2.900 -5.520 15 M_XP1_00001 HAK1 H 0 -7.170 1.810 -6.772 16 M_XP1_00001 HAK2 H 0 -6.061 0.791 -6.103 17 M_XP1_00001 HAK3 H 0 -5.595 2.181 -6.715 18 M_XP1_00001 HAJ H 0 -6.653 3.663 -2.675 19 M_XP1_00001 HAB H 0 -4.229 1.318 -4.880 20 M_XP1_00001 HAI H 0 -5.035 3.634 -0.982 21 M_XP1_00001 HAA H 0 -2.670 1.290 -3.215 22 M_XP1_00001 HXT H 0 -2.317 3.007 0.825 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XP1_00001 CAG NAF SING 1 M_XP1_00001 NAF CAK SING 2 M_XP1_00001 NAF CAE SING 3 M_XP1_00001 CAE CAJ SING 4 M_XP1_00001 CAE CAB DOUB 5 M_XP1_00001 CAJ CAI DOUB 6 M_XP1_00001 CAI CAD SING 7 M_XP1_00001 CAD CAC SING 8 M_XP1_00001 CAD CAA DOUB 9 M_XP1_00001 CAC OAH DOUB 10 M_XP1_00001 CAA CAB SING 11 M_XP1_00001 CAC OXT SING 12 M_XP1_00001 CAG HAG1 SING 13 M_XP1_00001 CAG HAG2 SING 14 M_XP1_00001 CAG HAG3 SING 15 M_XP1_00001 CAK HAK1 SING 16 M_XP1_00001 CAK HAK2 SING 17 M_XP1_00001 CAK HAK3 SING 18 M_XP1_00001 CAJ HAJ SING 19 M_XP1_00001 CAB HAB SING 20 M_XP1_00001 CAI HAI SING 21 M_XP1_00001 CAA HAA SING 22 M_XP1_00001 OXT HXT SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XP1_00001 SMILES 'CN(C)c1ccc(cc1)C(=O)O' M_XP1_00001 SMILES_CANONICAL 'CN(C)c1ccc(cc1)C(=O)O' M_XP1_00001 InChI 'InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)' M_XP1_00001 InChIKey YDIYEOMDOWUDTJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_XP1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XPG_00001 # _pdbx_chem_comp_model.id M_XPG_00001 _pdbx_chem_comp_model.comp_id XPG # _pdbx_chem_comp_model_reference.model_id M_XPG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PROSTE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XPG_00001 experiment_temperature 295.0 M_XPG_00001 publication_doi 10.1107/S0567740877004701 M_XPG_00001 r_factor 7.3 M_XPG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XPG_00001 C20 C 0 3.016 10.960 6.814 1 M_XPG_00001 C19 C 0 3.450 12.161 6.083 2 M_XPG_00001 C18 C 0 3.505 13.429 6.827 3 M_XPG_00001 C17 C 0 3.941 14.646 6.076 4 M_XPG_00001 C16 C 0 4.135 15.888 6.899 5 M_XPG_00001 C15 C 0 4.633 17.076 6.110 6 M_XPG_00001 O15 O 0 5.023 18.068 7.041 7 M_XPG_00001 C14 C 0 3.620 17.652 5.197 8 M_XPG_00001 C13 C 0 3.748 17.833 3.895 9 M_XPG_00001 C12 C 0 2.855 18.611 3.018 10 M_XPG_00001 C11 C 0 3.516 19.948 2.612 11 M_XPG_00001 O11 O 0 3.692 20.853 3.676 12 M_XPG_00001 C10 C 0 2.637 20.444 1.467 13 M_XPG_00001 C9 C 0 2.053 19.212 0.829 14 M_XPG_00001 O9 O 0 1.360 19.205 -0.106 15 M_XPG_00001 C8 C 0 2.470 18.009 1.648 16 M_XPG_00001 C7 C 0 1.487 16.857 1.610 17 M_XPG_00001 C6 C 0 1.997 15.550 2.177 18 M_XPG_00001 C5 C 0 1.111 14.369 1.932 19 M_XPG_00001 C4 C 0 1.646 13.047 2.454 20 M_XPG_00001 C3 C 0 0.846 11.840 2.092 21 M_XPG_00001 C2 C 0 1.426 10.526 2.535 22 M_XPG_00001 C1 C 0 0.788 9.327 1.924 23 M_XPG_00001 O1A O 0 1.372 8.204 2.283 24 M_XPG_00001 O1B O 0 -0.128 9.382 1.171 25 M_XPG_00001 H1 H 0 2.880 10.332 6.224 26 M_XPG_00001 H2 H 0 2.082 11.184 7.350 27 M_XPG_00001 H3 H 0 3.678 10.978 7.602 28 M_XPG_00001 H4 H 0 2.491 12.347 5.718 29 M_XPG_00001 H5 H 0 3.911 12.243 5.294 30 M_XPG_00001 H6 H 0 2.452 13.509 7.284 31 M_XPG_00001 H7 H 0 3.989 13.380 7.708 32 M_XPG_00001 H8 H 0 3.444 14.826 5.359 33 M_XPG_00001 H9 H 0 4.768 14.413 5.694 34 M_XPG_00001 H10 H 0 3.367 16.040 7.350 35 M_XPG_00001 H11 H 0 4.768 15.756 7.504 36 M_XPG_00001 H12 H 0 5.449 16.789 5.514 37 M_XPG_00001 H13 H 0 5.274 18.649 6.705 38 M_XPG_00001 H14 H 0 2.802 18.055 5.563 39 M_XPG_00001 H15 H 0 4.378 17.435 3.434 40 M_XPG_00001 H16 H 0 2.063 18.830 3.426 41 M_XPG_00001 H17 H 0 4.398 19.683 2.251 42 M_XPG_00001 H18 H 0 2.861 21.258 3.728 43 M_XPG_00001 H19 H 0 3.133 20.948 0.889 44 M_XPG_00001 H20 H 0 1.985 20.871 1.876 45 M_XPG_00001 H21 H 0 3.269 17.745 1.207 46 M_XPG_00001 H22 H 0 0.603 17.100 2.031 47 M_XPG_00001 H23 H 0 1.304 16.686 0.612 48 M_XPG_00001 H24 H 0 2.141 15.627 3.002 49 M_XPG_00001 H25 H 0 2.822 15.395 1.876 50 M_XPG_00001 H26 H 0 0.156 14.517 2.178 51 M_XPG_00001 H27 H 0 0.798 14.310 0.914 52 M_XPG_00001 H28 H 0 1.829 13.173 3.393 53 M_XPG_00001 H29 H 0 2.549 12.915 2.105 54 M_XPG_00001 H30 H 0 0.564 11.830 1.232 55 M_XPG_00001 H31 H 0 -0.020 11.959 2.675 56 M_XPG_00001 H32 H 0 1.440 10.410 3.401 57 M_XPG_00001 H33 H 0 2.238 10.487 2.398 58 M_XPG_00001 H34 H 0 1.051 7.646 1.835 59 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XPG_00001 O15 C15 SING 1 M_XPG_00001 C18 C17 SING 2 M_XPG_00001 C18 C19 SING 3 M_XPG_00001 C20 C19 SING 4 M_XPG_00001 C16 C17 SING 5 M_XPG_00001 C16 C15 SING 6 M_XPG_00001 C15 C14 SING 7 M_XPG_00001 C14 C13 DOUB 8 M_XPG_00001 C13 C12 SING 9 M_XPG_00001 O11 C11 SING 10 M_XPG_00001 C11 C12 SING 11 M_XPG_00001 C11 C10 SING 12 M_XPG_00001 C12 C8 SING 13 M_XPG_00001 C8 C9 SING 14 M_XPG_00001 C8 C7 SING 15 M_XPG_00001 C10 C9 SING 16 M_XPG_00001 C9 O9 DOUB 17 M_XPG_00001 C7 C6 SING 18 M_XPG_00001 C6 C5 SING 19 M_XPG_00001 C5 C4 SING 20 M_XPG_00001 C4 C3 SING 21 M_XPG_00001 C3 C2 SING 22 M_XPG_00001 C2 C1 SING 23 M_XPG_00001 O1B C1 DOUB 24 M_XPG_00001 C1 O1A SING 25 M_XPG_00001 C20 H1 SING 26 M_XPG_00001 C20 H2 SING 27 M_XPG_00001 C20 H3 SING 28 M_XPG_00001 C19 H4 SING 29 M_XPG_00001 C19 H5 SING 30 M_XPG_00001 C18 H6 SING 31 M_XPG_00001 C18 H7 SING 32 M_XPG_00001 C17 H8 SING 33 M_XPG_00001 C17 H9 SING 34 M_XPG_00001 C16 H10 SING 35 M_XPG_00001 C16 H11 SING 36 M_XPG_00001 C15 H12 SING 37 M_XPG_00001 O15 H13 SING 38 M_XPG_00001 C14 H14 SING 39 M_XPG_00001 C13 H15 SING 40 M_XPG_00001 C12 H16 SING 41 M_XPG_00001 C11 H17 SING 42 M_XPG_00001 O11 H18 SING 43 M_XPG_00001 C10 H19 SING 44 M_XPG_00001 C10 H20 SING 45 M_XPG_00001 C8 H21 SING 46 M_XPG_00001 C7 H22 SING 47 M_XPG_00001 C7 H23 SING 48 M_XPG_00001 C6 H24 SING 49 M_XPG_00001 C6 H25 SING 50 M_XPG_00001 C5 H26 SING 51 M_XPG_00001 C5 H27 SING 52 M_XPG_00001 C4 H28 SING 53 M_XPG_00001 C4 H29 SING 54 M_XPG_00001 C3 H30 SING 55 M_XPG_00001 C3 H31 SING 56 M_XPG_00001 C2 H32 SING 57 M_XPG_00001 C2 H33 SING 58 M_XPG_00001 O1A H34 SING 59 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XPG_00001 SMILES 'CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O' M_XPG_00001 SMILES_CANONICAL 'CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O' M_XPG_00001 InChI ;InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 ; M_XPG_00001 InChIKey GMVPRGQOIOIIMI-DWKJAMRDSA-N # _pdbx_chem_comp_model_audit.model_id M_XPG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XQG_00001 # _pdbx_chem_comp_model.id M_XQG_00001 _pdbx_chem_comp_model.comp_id XQG # _pdbx_chem_comp_model_reference.model_id M_XQG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MMCPUR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XQG_00001 experiment_temperature 295.0 M_XQG_00001 publication_doi None M_XQG_00001 r_factor 2.9 M_XQG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XQG_00001 C6 C 0 -4.340 1.717 0.460 1 M_XQG_00001 C5 C 0 -5.331 2.163 1.338 2 M_XQG_00001 C4 C 0 -6.631 2.188 0.859 3 M_XQG_00001 C2 C 0 -5.986 1.447 -1.120 4 M_XQG_00001 C8 C 0 -6.559 2.849 2.930 5 M_XQG_00001 C11 C 0 -1.821 1.039 -0.442 6 M_XQG_00001 N1 N 0 -4.689 1.357 -0.786 7 M_XQG_00001 N3 N 0 -7.014 1.839 -0.379 8 M_XQG_00001 N9 N 0 -7.406 2.626 1.892 9 M_XQG_00001 N7 N 0 -5.301 2.589 2.659 10 M_XQG_00001 S1 S 0 -2.695 1.627 1.009 11 M_XQG_00001 H9 H 0 -8.282 2.728 1.892 12 M_XQG_00001 H2 H 0 -6.188 1.165 -2.015 13 M_XQG_00001 H8 H 0 -6.871 3.167 3.785 14 M_XQG_00001 H111 H 0 -0.900 1.088 -0.231 15 M_XQG_00001 H112 H 0 -1.921 1.590 -1.212 16 M_XQG_00001 H113 H 0 -2.079 0.160 -0.667 17 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XQG_00001 C6 C5 SING 1 M_XQG_00001 C6 N1 DOUB 2 M_XQG_00001 C6 S1 SING 3 M_XQG_00001 C5 C4 DOUB 4 M_XQG_00001 C5 N7 SING 5 M_XQG_00001 C4 N3 SING 6 M_XQG_00001 C4 N9 SING 7 M_XQG_00001 C2 N1 SING 8 M_XQG_00001 C2 N3 DOUB 9 M_XQG_00001 C8 N9 SING 10 M_XQG_00001 C8 N7 DOUB 11 M_XQG_00001 C11 S1 SING 12 M_XQG_00001 N9 H9 SING 13 M_XQG_00001 C2 H2 SING 14 M_XQG_00001 C8 H8 SING 15 M_XQG_00001 C11 H111 SING 16 M_XQG_00001 C11 H112 SING 17 M_XQG_00001 C11 H113 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XQG_00001 SMILES 'CSc1c2c([nH]cn2)ncn1' M_XQG_00001 SMILES_CANONICAL 'CSc1c2c([nH]cn2)ncn1' M_XQG_00001 InChI 'InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)' M_XQG_00001 InChIKey UIJIQXGRFSPYQW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_XQG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XRA_00001 # _pdbx_chem_comp_model.id M_XRA_00001 _pdbx_chem_comp_model.comp_id XRA # _pdbx_chem_comp_model_reference.model_id M_XRA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WAHJAR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XRA_00001 experiment_temperature 293.0 M_XRA_00001 publication_doi 10.1002/jps.20204 M_XRA_00001 r_factor 3.62 M_XRA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XRA_00001 N1 N 0 -0.127 5.757 4.526 1 M_XRA_00001 O1 O 0 4.050 3.444 5.259 2 M_XRA_00001 C2 C 0 1.163 5.374 4.097 3 M_XRA_00001 N2 N 0 -0.550 6.843 2.441 4 M_XRA_00001 O2 O 0 4.778 3.868 2.779 5 M_XRA_00001 C3 C 0 1.550 5.674 2.800 6 M_XRA_00001 N3 N 0 0.953 6.844 0.730 7 M_XRA_00001 O3 O 0 -6.456 6.826 6.414 8 M_XRA_00001 C4 C 0 0.631 6.392 1.984 9 M_XRA_00001 N4 N 0 -2.178 6.857 4.098 10 M_XRA_00001 O4 O 0 -8.210 8.345 4.744 11 M_XRA_00001 N5 N 0 -4.855 7.008 4.797 12 M_XRA_00001 C6 C 0 -0.887 6.468 3.719 13 M_XRA_00001 C7 C 0 1.942 4.600 4.984 14 M_XRA_00001 C8 C 0 3.175 4.142 4.487 15 M_XRA_00001 C9 C 0 3.566 4.385 3.112 16 M_XRA_00001 C10 C 0 2.777 5.153 2.285 17 M_XRA_00001 C12 C 0 3.793 3.414 6.699 18 M_XRA_00001 C14 C 0 5.047 3.658 1.356 19 M_XRA_00001 C17 C 0 -2.603 6.520 5.481 20 M_XRA_00001 C18 C 0 -4.064 6.004 5.487 21 M_XRA_00001 C20 C 0 -4.532 7.156 3.351 22 M_XRA_00001 C21 C 0 -3.050 7.643 3.232 23 M_XRA_00001 C22 C 0 -6.125 7.355 5.370 24 M_XRA_00001 C23 C 0 -6.825 8.443 4.655 25 M_XRA_00001 C25 C 0 -8.706 9.426 4.082 26 M_XRA_00001 C26 C 0 -7.713 10.212 3.571 27 M_XRA_00001 C27 C 0 -6.494 9.516 3.883 28 M_XRA_00001 HN3 H 0 1.467 6.295 0.275 29 M_XRA_00001 HN3A H 0 0.377 7.306 0.275 30 M_XRA_00001 H7 H 0 1.659 4.401 5.846 31 M_XRA_00001 H10 H 0 3.090 5.396 1.444 32 M_XRA_00001 H12 H 0 4.552 3.034 7.148 33 M_XRA_00001 H12A H 0 3.030 2.838 6.823 34 M_XRA_00001 H12B H 0 3.601 4.279 7.066 35 M_XRA_00001 H14 H 0 5.885 3.206 1.246 36 M_XRA_00001 H14A H 0 5.069 4.498 0.893 37 M_XRA_00001 H14B H 0 4.343 3.112 0.990 38 M_XRA_00001 H17 H 0 -2.016 5.833 5.844 39 M_XRA_00001 H17A H 0 -2.523 7.312 6.039 40 M_XRA_00001 H18 H 0 -4.388 5.906 6.400 41 M_XRA_00001 H18A H 0 -4.135 5.146 5.042 42 M_XRA_00001 H20 H 0 -5.128 7.793 2.926 43 M_XRA_00001 H20A H 0 -4.644 6.296 2.904 44 M_XRA_00001 H21 H 0 -2.744 7.552 2.314 45 M_XRA_00001 H21A H 0 -2.989 8.580 3.477 46 M_XRA_00001 H25 H 0 -9.612 9.533 3.888 47 M_XRA_00001 H26 H 0 -7.806 10.978 3.047 48 M_XRA_00001 H27 H 0 -5.626 9.753 3.637 49 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XRA_00001 N1 C2 DOUB 1 M_XRA_00001 N1 C6 SING 2 M_XRA_00001 O1 C8 SING 3 M_XRA_00001 O1 C12 SING 4 M_XRA_00001 C2 C3 SING 5 M_XRA_00001 C2 C7 SING 6 M_XRA_00001 N2 C4 SING 7 M_XRA_00001 N2 C6 DOUB 8 M_XRA_00001 O2 C9 SING 9 M_XRA_00001 O2 C14 SING 10 M_XRA_00001 C3 C4 DOUB 11 M_XRA_00001 C3 C10 SING 12 M_XRA_00001 N3 C4 SING 13 M_XRA_00001 O3 C22 DOUB 14 M_XRA_00001 N4 C6 SING 15 M_XRA_00001 N4 C17 SING 16 M_XRA_00001 N4 C21 SING 17 M_XRA_00001 O4 C23 SING 18 M_XRA_00001 O4 C25 SING 19 M_XRA_00001 N5 C18 SING 20 M_XRA_00001 N5 C20 SING 21 M_XRA_00001 N5 C22 SING 22 M_XRA_00001 C7 C8 DOUB 23 M_XRA_00001 C8 C9 SING 24 M_XRA_00001 C9 C10 DOUB 25 M_XRA_00001 C17 C18 SING 26 M_XRA_00001 C20 C21 SING 27 M_XRA_00001 C22 C23 SING 28 M_XRA_00001 C23 C27 DOUB 29 M_XRA_00001 C25 C26 DOUB 30 M_XRA_00001 C26 C27 SING 31 M_XRA_00001 N3 HN3 SING 32 M_XRA_00001 N3 HN3A SING 33 M_XRA_00001 C7 H7 SING 34 M_XRA_00001 C10 H10 SING 35 M_XRA_00001 C12 H12 SING 36 M_XRA_00001 C12 H12A SING 37 M_XRA_00001 C12 H12B SING 38 M_XRA_00001 C14 H14 SING 39 M_XRA_00001 C14 H14A SING 40 M_XRA_00001 C14 H14B SING 41 M_XRA_00001 C17 H17 SING 42 M_XRA_00001 C17 H17A SING 43 M_XRA_00001 C18 H18 SING 44 M_XRA_00001 C18 H18A SING 45 M_XRA_00001 C20 H20 SING 46 M_XRA_00001 C20 H20A SING 47 M_XRA_00001 C21 H21 SING 48 M_XRA_00001 C21 H21A SING 49 M_XRA_00001 C25 H25 SING 50 M_XRA_00001 C26 H26 SING 51 M_XRA_00001 C27 H27 SING 52 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XRA_00001 SMILES 'COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4' M_XRA_00001 SMILES_CANONICAL 'COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4' M_XRA_00001 InChI ;InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) ; M_XRA_00001 InChIKey IENZQIKPVFGBNW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_XRA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XYD_00001 # _pdbx_chem_comp_model.id M_XYD_00001 _pdbx_chem_comp_model.comp_id XYD # _pdbx_chem_comp_model_reference.model_id M_XYD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HUDHOD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XYD_00001 experiment_temperature 295.0 M_XYD_00001 publication_doi 10.1039/b009083m M_XYD_00001 r_factor 5.31 M_XYD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XYD_00001 C1 C 0 9.487 -0.812 3.712 1 M_XYD_00001 C2 C 0 10.207 -2.016 3.656 2 M_XYD_00001 C3 C 0 10.334 -2.749 4.820 3 M_XYD_00001 C4 C 0 9.778 -2.308 6.021 4 M_XYD_00001 C5 C 0 9.073 -1.107 6.078 5 M_XYD_00001 C6 C 0 8.938 -0.382 4.917 6 M_XYD_00001 N N 0 9.251 -0.052 2.540 7 M_XYD_00001 C8 C 0 8.449 -0.613 7.360 8 M_XYD_00001 C9 C 0 10.830 -2.491 2.358 9 M_XYD_00001 H3 H 0 10.871 -3.573 4.853 10 M_XYD_00001 H4 H 0 9.906 -2.912 6.915 11 M_XYD_00001 H6 H 0 8.448 0.567 4.893 12 M_XYD_00001 H1N H 0 9.179 0.889 2.831 13 M_XYD_00001 H2N H 0 9.909 -0.333 1.860 14 M_XYD_00001 H81 H 0 7.743 0.012 7.239 15 M_XYD_00001 H82 H 0 8.138 -1.362 7.785 16 M_XYD_00001 H83 H 0 9.130 -0.175 7.886 17 M_XYD_00001 H91 H 0 10.116 -2.561 1.557 18 M_XYD_00001 H92 H 0 11.446 -1.719 1.880 19 M_XYD_00001 H93 H 0 11.406 -3.269 2.467 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XYD_00001 C1 C2 DOUB 1 M_XYD_00001 C1 C6 SING 2 M_XYD_00001 C1 N SING 3 M_XYD_00001 C2 C3 SING 4 M_XYD_00001 C2 C9 SING 5 M_XYD_00001 C3 C4 DOUB 6 M_XYD_00001 C3 H3 SING 7 M_XYD_00001 C4 C5 SING 8 M_XYD_00001 C4 H4 SING 9 M_XYD_00001 C5 C6 DOUB 10 M_XYD_00001 C5 C8 SING 11 M_XYD_00001 C6 H6 SING 12 M_XYD_00001 N H1N SING 13 M_XYD_00001 N H2N SING 14 M_XYD_00001 C8 H81 SING 15 M_XYD_00001 C8 H82 SING 16 M_XYD_00001 C8 H83 SING 17 M_XYD_00001 C9 H91 SING 18 M_XYD_00001 C9 H92 SING 19 M_XYD_00001 C9 H93 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XYD_00001 SMILES 'Cc1ccc(c(c1)N)C' M_XYD_00001 SMILES_CANONICAL 'Cc1ccc(c(c1)N)C' M_XYD_00001 InChI 'InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3' M_XYD_00001 InChIKey VOWZNBNDMFLQGM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_XYD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_XYL_00001 # _pdbx_chem_comp_model.id M_XYL_00001 _pdbx_chem_comp_model.comp_id XYL # _pdbx_chem_comp_model_reference.model_id M_XYL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XYLTOL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_XYL_00001 experiment_temperature 295.0 M_XYL_00001 publication_doi 10.1107/S0567740869006133 M_XYL_00001 r_factor 4.0 M_XYL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_XYL_00001 C1 C 0 2.348 -3.909 -3.904 1 M_XYL_00001 C2 C 0 3.742 -4.131 -4.458 2 M_XYL_00001 C3 C 0 4.795 -3.958 -3.365 3 M_XYL_00001 C4 C 0 6.225 -4.261 -3.836 4 M_XYL_00001 C5 C 0 6.418 -5.736 -4.094 5 M_XYL_00001 O1 O 0 1.351 -4.178 -4.877 6 M_XYL_00001 O2 O 0 3.976 -3.216 -5.548 7 M_XYL_00001 O3 O 0 4.719 -2.608 -2.872 8 M_XYL_00001 O4 O 0 7.168 -3.887 -2.826 9 M_XYL_00001 O5 O 0 7.691 -6.020 -4.679 10 M_XYL_00001 H11 H 0 2.214 -4.539 -3.139 11 M_XYL_00001 H12 H 0 2.263 -2.969 -3.597 12 M_XYL_00001 H2 H 0 3.781 -5.059 -4.799 13 M_XYL_00001 H3 H 0 4.610 -4.593 -2.619 14 M_XYL_00001 H4 H 0 6.409 -3.750 -4.655 15 M_XYL_00001 H51 H 0 6.351 -6.234 -3.229 16 M_XYL_00001 H52 H 0 5.704 -6.046 -4.727 17 M_XYL_00001 HO1 H 0 1.078 -3.346 -5.212 18 M_XYL_00001 HO2 H 0 4.295 -3.669 -6.207 19 M_XYL_00001 HO3 H 0 4.784 -2.682 -2.072 20 M_XYL_00001 HO4 H 0 7.528 -3.032 -3.032 21 M_XYL_00001 HO5 H 0 8.208 -5.283 -4.485 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_XYL_00001 C1 C2 SING 1 M_XYL_00001 C1 O1 SING 2 M_XYL_00001 C1 H11 SING 3 M_XYL_00001 C1 H12 SING 4 M_XYL_00001 C2 C3 SING 5 M_XYL_00001 C2 O2 SING 6 M_XYL_00001 C2 H2 SING 7 M_XYL_00001 C3 C4 SING 8 M_XYL_00001 C3 O3 SING 9 M_XYL_00001 C3 H3 SING 10 M_XYL_00001 C4 C5 SING 11 M_XYL_00001 C4 O4 SING 12 M_XYL_00001 C4 H4 SING 13 M_XYL_00001 C5 O5 SING 14 M_XYL_00001 C5 H51 SING 15 M_XYL_00001 C5 H52 SING 16 M_XYL_00001 O1 HO1 SING 17 M_XYL_00001 O2 HO2 SING 18 M_XYL_00001 O3 HO3 SING 19 M_XYL_00001 O4 HO4 SING 20 M_XYL_00001 O5 HO5 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_XYL_00001 SMILES 'C(C(C(C(CO)O)O)O)O' M_XYL_00001 SMILES_CANONICAL 'C([C@H](C([C@H](CO)O)O)O)O' M_XYL_00001 InChI 'InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+' M_XYL_00001 InChIKey HEBKCHPVOIAQTA-SCDXWVJYSA-N # _pdbx_chem_comp_model_audit.model_id M_XYL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_Y01_00001 # _pdbx_chem_comp_model.id M_Y01_00001 _pdbx_chem_comp_model.comp_id Y01 # _pdbx_chem_comp_model_reference.model_id M_Y01_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HAKYEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_Y01_00001 experiment_temperature 293.0 M_Y01_00001 publication_doi None M_Y01_00001 r_factor 8.94 M_Y01_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_Y01_00001 CAA C 0 5.804 4.291 26.316 1 M_Y01_00001 CBA C 0 6.735 5.166 26.867 2 M_Y01_00001 CAB C 0 7.600 6.002 25.927 3 M_Y01_00001 CAN C 0 6.839 5.625 28.226 4 M_Y01_00001 CAJ C 0 6.043 4.875 29.312 5 M_Y01_00001 CAO C 0 6.186 5.415 30.705 6 M_Y01_00001 CBB C 0 5.426 4.660 31.771 7 M_Y01_00001 CAC C 0 6.030 3.249 31.889 8 M_Y01_00001 CBE C 0 5.503 5.388 33.116 9 M_Y01_00001 CAP C 0 4.897 6.818 33.067 10 M_Y01_00001 CAQ C 0 4.446 7.200 34.464 11 M_Y01_00001 CBG C 0 4.931 6.026 35.327 12 M_Y01_00001 CBI C 0 4.843 4.828 34.389 13 M_Y01_00001 CAE C 0 3.377 4.425 34.117 14 M_Y01_00001 CAU C 0 5.575 3.687 35.137 15 M_Y01_00001 CAS C 0 4.984 3.415 36.497 16 M_Y01_00001 CBF C 0 4.954 4.643 37.426 17 M_Y01_00001 CBD C 0 4.348 5.885 36.704 18 M_Y01_00001 CAK C 0 4.587 7.122 37.572 19 M_Y01_00001 CAI C 0 4.328 6.897 38.998 20 M_Y01_00001 CAZ C 0 4.170 5.706 39.582 21 M_Y01_00001 CAV C 0 3.865 5.586 41.040 22 M_Y01_00001 CBH C 0 4.295 4.393 38.790 23 M_Y01_00001 CAD C 0 2.864 3.797 38.633 24 M_Y01_00001 CAT C 0 5.195 3.428 39.604 25 M_Y01_00001 CAR C 0 4.813 3.296 41.082 26 M_Y01_00001 CBC C 0 4.798 4.628 41.741 27 M_Y01_00001 OAW O 0 4.331 4.535 43.112 28 M_Y01_00001 CAY C 0 5.207 4.173 44.049 29 M_Y01_00001 OAG O 0 6.365 3.975 43.773 30 M_Y01_00001 CAM C 0 4.635 4.022 45.398 31 M_Y01_00001 CAL C 0 3.493 4.894 45.698 32 M_Y01_00001 CAX C 0 3.159 4.941 47.183 33 M_Y01_00001 OAH O 0 3.873 4.450 48.021 34 M_Y01_00001 OAF O 0 2.104 5.569 47.512 35 M_Y01_00001 HAA1 H 0 5.302 3.870 27.024 36 M_Y01_00001 HAA2 H 0 6.253 3.621 25.801 37 M_Y01_00001 HAA3 H 0 5.199 4.780 25.751 38 M_Y01_00001 HBA H 0 7.417 4.471 26.983 39 M_Y01_00001 HAB1 H 0 8.200 5.427 25.452 40 M_Y01_00001 HAB2 H 0 7.038 6.469 25.306 41 M_Y01_00001 HAB3 H 0 8.106 6.637 26.443 42 M_Y01_00001 HAN1 H 0 6.564 6.554 28.246 43 M_Y01_00001 HAN2 H 0 7.776 5.601 28.474 44 M_Y01_00001 HAJ1 H 0 6.326 3.946 29.317 45 M_Y01_00001 HAJ2 H 0 5.104 4.892 29.075 46 M_Y01_00001 HAO1 H 0 5.884 6.337 30.707 47 M_Y01_00001 HAO2 H 0 7.126 5.415 30.939 48 M_Y01_00001 HBB H 0 4.487 4.584 31.500 49 M_Y01_00001 HAC1 H 0 5.935 2.787 31.055 50 M_Y01_00001 HAC2 H 0 6.962 3.318 32.111 51 M_Y01_00001 HAC3 H 0 5.572 2.760 32.576 52 M_Y01_00001 HBE H 0 6.455 5.496 33.319 53 M_Y01_00001 HAP1 H 0 4.142 6.838 32.460 54 M_Y01_00001 HAP2 H 0 5.562 7.449 32.748 55 M_Y01_00001 HAQ1 H 0 4.854 8.033 34.748 56 M_Y01_00001 HAQ2 H 0 3.481 7.288 34.506 57 M_Y01_00001 HBG H 0 5.888 6.183 35.466 58 M_Y01_00001 HBD H 0 3.381 5.750 36.618 59 M_Y01_00001 HAE1 H 0 2.944 4.212 34.945 60 M_Y01_00001 HAE2 H 0 2.917 5.156 33.693 61 M_Y01_00001 HAE3 H 0 3.357 3.660 33.536 62 M_Y01_00001 HAU1 H 0 5.529 2.878 34.602 63 M_Y01_00001 HAU2 H 0 6.510 3.924 35.238 64 M_Y01_00001 HAS1 H 0 5.499 2.714 36.926 65 M_Y01_00001 HAS2 H 0 4.079 3.088 36.385 66 M_Y01_00001 HBF H 0 5.890 4.865 37.613 67 M_Y01_00001 HAK1 H 0 5.506 7.410 37.461 68 M_Y01_00001 HAK2 H 0 4.013 7.840 37.259 69 M_Y01_00001 HAI H 0 4.270 7.647 39.543 70 M_Y01_00001 HAV1 H 0 2.952 5.278 41.149 71 M_Y01_00001 HAV2 H 0 3.937 6.462 41.452 72 M_Y01_00001 HBC H 0 5.705 5.002 41.735 73 M_Y01_00001 HAD1 H 0 2.327 4.388 38.103 74 M_Y01_00001 HAD2 H 0 2.464 3.689 39.497 75 M_Y01_00001 HAD3 H 0 2.920 2.941 38.199 76 M_Y01_00001 HAT1 H 0 6.112 3.738 39.548 77 M_Y01_00001 HAT2 H 0 5.157 2.547 39.194 78 M_Y01_00001 HAR1 H 0 5.451 2.719 41.533 79 M_Y01_00001 HAR2 H 0 3.936 2.887 41.154 80 M_Y01_00001 HAM1 H 0 5.333 4.195 46.050 81 M_Y01_00001 HAM2 H 0 4.355 3.100 45.509 82 M_Y01_00001 HAL1 H 0 2.717 4.579 45.211 83 M_Y01_00001 HAL2 H 0 3.691 5.794 45.388 84 M_Y01_00001 HAH H 0 3.543 4.562 48.763 85 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_Y01_00001 CAA CBA SING 1 M_Y01_00001 CBA CAB SING 2 M_Y01_00001 CBA CAN SING 3 M_Y01_00001 CAN CAJ SING 4 M_Y01_00001 CAJ CAO SING 5 M_Y01_00001 CAO CBB SING 6 M_Y01_00001 CBB CAC SING 7 M_Y01_00001 CBB CBE SING 8 M_Y01_00001 CBE CAP SING 9 M_Y01_00001 CBE CBI SING 10 M_Y01_00001 CAP CAQ SING 11 M_Y01_00001 CAQ CBG SING 12 M_Y01_00001 CBG CBI SING 13 M_Y01_00001 CBG CBD SING 14 M_Y01_00001 CBI CAE SING 15 M_Y01_00001 CBI CAU SING 16 M_Y01_00001 CAU CAS SING 17 M_Y01_00001 CAS CBF SING 18 M_Y01_00001 CBF CBD SING 19 M_Y01_00001 CBF CBH SING 20 M_Y01_00001 CBD CAK SING 21 M_Y01_00001 CAK CAI SING 22 M_Y01_00001 CAI CAZ DOUB 23 M_Y01_00001 CAZ CAV SING 24 M_Y01_00001 CAZ CBH SING 25 M_Y01_00001 CAV CBC SING 26 M_Y01_00001 CBH CAD SING 27 M_Y01_00001 CBH CAT SING 28 M_Y01_00001 CAT CAR SING 29 M_Y01_00001 CAR CBC SING 30 M_Y01_00001 CBC OAW SING 31 M_Y01_00001 OAW CAY SING 32 M_Y01_00001 CAY OAG DOUB 33 M_Y01_00001 CAY CAM SING 34 M_Y01_00001 CAM CAL SING 35 M_Y01_00001 CAL CAX SING 36 M_Y01_00001 CAX OAH SING 37 M_Y01_00001 CAX OAF DOUB 38 M_Y01_00001 CAA HAA1 SING 39 M_Y01_00001 CAA HAA2 SING 40 M_Y01_00001 CAA HAA3 SING 41 M_Y01_00001 CBA HBA SING 42 M_Y01_00001 CAB HAB1 SING 43 M_Y01_00001 CAB HAB2 SING 44 M_Y01_00001 CAB HAB3 SING 45 M_Y01_00001 CAN HAN1 SING 46 M_Y01_00001 CAN HAN2 SING 47 M_Y01_00001 CAJ HAJ1 SING 48 M_Y01_00001 CAJ HAJ2 SING 49 M_Y01_00001 CAO HAO1 SING 50 M_Y01_00001 CAO HAO2 SING 51 M_Y01_00001 CBB HBB SING 52 M_Y01_00001 CAC HAC1 SING 53 M_Y01_00001 CAC HAC2 SING 54 M_Y01_00001 CAC HAC3 SING 55 M_Y01_00001 CBE HBE SING 56 M_Y01_00001 CAP HAP1 SING 57 M_Y01_00001 CAP HAP2 SING 58 M_Y01_00001 CAQ HAQ1 SING 59 M_Y01_00001 CAQ HAQ2 SING 60 M_Y01_00001 CBG HBG SING 61 M_Y01_00001 CBD HBD SING 62 M_Y01_00001 CAE HAE1 SING 63 M_Y01_00001 CAE HAE2 SING 64 M_Y01_00001 CAE HAE3 SING 65 M_Y01_00001 CAU HAU1 SING 66 M_Y01_00001 CAU HAU2 SING 67 M_Y01_00001 CAS HAS1 SING 68 M_Y01_00001 CAS HAS2 SING 69 M_Y01_00001 CBF HBF SING 70 M_Y01_00001 CAK HAK1 SING 71 M_Y01_00001 CAK HAK2 SING 72 M_Y01_00001 CAI HAI SING 73 M_Y01_00001 CAV HAV1 SING 74 M_Y01_00001 CAV HAV2 SING 75 M_Y01_00001 CBC HBC SING 76 M_Y01_00001 CAD HAD1 SING 77 M_Y01_00001 CAD HAD2 SING 78 M_Y01_00001 CAD HAD3 SING 79 M_Y01_00001 CAT HAT1 SING 80 M_Y01_00001 CAT HAT2 SING 81 M_Y01_00001 CAR HAR1 SING 82 M_Y01_00001 CAR HAR2 SING 83 M_Y01_00001 CAM HAM1 SING 84 M_Y01_00001 CAM HAM2 SING 85 M_Y01_00001 CAL HAL1 SING 86 M_Y01_00001 CAL HAL2 SING 87 M_Y01_00001 OAH HAH SING 88 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_Y01_00001 SMILES 'CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C' M_Y01_00001 SMILES_CANONICAL ;C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C ; M_Y01_00001 InChI ;InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1 ; M_Y01_00001 InChIKey WLNARFZDISHUGS-MIXBDBMTSA-N # _pdbx_chem_comp_model_audit.model_id M_Y01_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_Y7Y_00001 # _pdbx_chem_comp_model.id M_Y7Y_00001 _pdbx_chem_comp_model.comp_id Y7Y # _pdbx_chem_comp_model_reference.model_id M_Y7Y_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MCBIOT10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_Y7Y_00001 experiment_temperature 295.0 M_Y7Y_00001 publication_doi None M_Y7Y_00001 r_factor 6.9 M_Y7Y_00001 all_atoms_have_sites Y M_Y7Y_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_Y7Y_00001 CAU C 0 11.611 -6.873 -1.078 1 M_Y7Y_00001 OAT O 0 11.057 -5.869 -0.223 2 M_Y7Y_00001 CAR C 0 11.745 -4.738 -0.070 3 M_Y7Y_00001 OAS O 0 12.792 -4.557 -0.590 4 M_Y7Y_00001 CAQ C 0 11.033 -3.774 0.860 5 M_Y7Y_00001 CAP C 0 11.728 -2.473 1.087 6 M_Y7Y_00001 CAO C 0 10.798 -1.506 1.803 7 M_Y7Y_00001 CAM C 0 11.433 -0.116 2.063 8 M_Y7Y_00001 CAC C 0 10.422 0.850 2.677 9 M_Y7Y_00001 SAB S 0 9.056 1.237 1.533 10 M_Y7Y_00001 CAA C 0 8.571 2.638 2.598 11 M_Y7Y_00001 CAE C 0 9.873 3.307 3.011 12 M_Y7Y_00001 CAD C 0 10.991 2.225 3.132 13 M_Y7Y_00001 NAF N 0 11.988 2.721 2.221 14 M_Y7Y_00001 CAG C 0 11.681 3.879 1.608 15 M_Y7Y_00001 OAN O 0 12.403 4.482 0.850 16 M_Y7Y_00001 NAH N 0 10.404 4.239 2.035 17 M_Y7Y_00001 CAV C 0 9.719 5.418 1.789 18 M_Y7Y_00001 OAW O 0 8.685 5.653 2.365 19 M_Y7Y_00001 OAX O 0 10.276 6.180 0.901 20 M_Y7Y_00001 CAY C 0 9.630 7.427 0.548 21 M_Y7Y_00001 H1 H 0 12.393 -6.992 -0.976 22 M_Y7Y_00001 H2 H 0 11.602 -6.479 -1.952 23 M_Y7Y_00001 H3 H 0 11.033 -7.802 -0.883 24 M_Y7Y_00001 H4 H 0 10.019 -3.591 0.465 25 M_Y7Y_00001 H5 H 0 10.934 -4.266 1.859 26 M_Y7Y_00001 H6 H 0 12.616 -2.619 1.673 27 M_Y7Y_00001 H7 H 0 11.973 -2.052 0.093 28 M_Y7Y_00001 H8 H 0 10.513 -1.944 2.742 29 M_Y7Y_00001 H9 H 0 9.920 -1.350 1.208 30 M_Y7Y_00001 H10 H 0 12.245 -0.243 2.788 31 M_Y7Y_00001 H11 H 0 11.824 0.270 1.162 32 M_Y7Y_00001 H12 H 0 9.969 0.378 3.532 33 M_Y7Y_00001 H13 H 0 8.040 2.268 3.485 34 M_Y7Y_00001 H14 H 0 7.941 3.321 2.045 35 M_Y7Y_00001 H15 H 0 9.746 3.780 3.996 36 M_Y7Y_00001 H16 H 0 11.354 2.160 4.136 37 M_Y7Y_00001 H17 H 0 12.888 2.376 2.138 38 M_Y7Y_00001 H18 H 0 9.326 7.802 1.162 39 M_Y7Y_00001 H19 H 0 8.584 7.208 0.279 40 M_Y7Y_00001 H20 H 0 9.845 8.072 -0.511 41 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_Y7Y_00001 CAU OAT SING 1 M_Y7Y_00001 OAT CAR SING 2 M_Y7Y_00001 CAR OAS DOUB 3 M_Y7Y_00001 CAR CAQ SING 4 M_Y7Y_00001 CAP CAQ SING 5 M_Y7Y_00001 CAP CAO SING 6 M_Y7Y_00001 CAO CAM SING 7 M_Y7Y_00001 CAM CAC SING 8 M_Y7Y_00001 CAC SAB SING 9 M_Y7Y_00001 CAC CAD SING 10 M_Y7Y_00001 SAB CAA SING 11 M_Y7Y_00001 CAD NAF SING 12 M_Y7Y_00001 CAD CAE SING 13 M_Y7Y_00001 CAA CAE SING 14 M_Y7Y_00001 NAF CAG SING 15 M_Y7Y_00001 CAE NAH SING 16 M_Y7Y_00001 CAG NAH SING 17 M_Y7Y_00001 CAG OAN DOUB 18 M_Y7Y_00001 NAH CAV SING 19 M_Y7Y_00001 CAV OAW DOUB 20 M_Y7Y_00001 CAV OAX SING 21 M_Y7Y_00001 CAY OAX SING 22 M_Y7Y_00001 CAU H1 SING 23 M_Y7Y_00001 CAU H2 SING 24 M_Y7Y_00001 CAU H3 SING 25 M_Y7Y_00001 CAQ H4 SING 26 M_Y7Y_00001 CAQ H5 SING 27 M_Y7Y_00001 CAP H6 SING 28 M_Y7Y_00001 CAP H7 SING 29 M_Y7Y_00001 CAO H8 SING 30 M_Y7Y_00001 CAO H9 SING 31 M_Y7Y_00001 CAM H10 SING 32 M_Y7Y_00001 CAM H11 SING 33 M_Y7Y_00001 CAC H12 SING 34 M_Y7Y_00001 CAA H13 SING 35 M_Y7Y_00001 CAA H14 SING 36 M_Y7Y_00001 CAE H15 SING 37 M_Y7Y_00001 CAD H16 SING 38 M_Y7Y_00001 NAF H17 SING 39 M_Y7Y_00001 CAY H18 SING 40 M_Y7Y_00001 CAY H19 SING 41 M_Y7Y_00001 CAY H20 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_Y7Y_00001 SMILES 'COC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(=O)OC' M_Y7Y_00001 SMILES_CANONICAL 'COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O)N2)C(=O)OC' M_Y7Y_00001 InChI ;InChI=1S/C13H20N2O5S/c1-19-10(16)6-4-3-5-9-11-8(7-21-9)15(12(17)14-11)13(18)20-2/h8-9,11H,3-7H2,1-2H3,(H,14,17)/t8-,9-,11-/m0/s1 ; M_Y7Y_00001 InChIKey BNKOHWLXGAGMAQ-QXEWZRGKSA-N # _pdbx_chem_comp_model_audit.model_id M_Y7Y_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_YAN_00001 # _pdbx_chem_comp_model.id M_YAN_00001 _pdbx_chem_comp_model.comp_id YAN # _pdbx_chem_comp_model_reference.model_id M_YAN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code REJVUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_YAN_00001 experiment_temperature 115.0 M_YAN_00001 publication_doi 10.1021/ic301104a M_YAN_00001 r_factor 1.59 M_YAN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_YAN_00001 CL1 CL 0 -0.750 5.005 1.653 1 M_YAN_00001 CAG C 0 -1.685 6.406 1.248 2 M_YAN_00001 CAE C 0 -1.181 7.310 0.343 3 M_YAN_00001 CAC C 0 -1.909 8.438 0.025 4 M_YAN_00001 CAD C 0 -3.150 8.655 0.603 5 M_YAN_00001 CAF C 0 -3.654 7.748 1.513 6 M_YAN_00001 CAH C 0 -2.924 6.616 1.841 7 M_YAN_00001 CL2 CL 0 -3.559 5.499 2.993 8 M_YAN_00001 HAE H 0 -0.336 7.157 -0.062 9 M_YAN_00001 HAC H 0 -1.557 9.070 -0.591 10 M_YAN_00001 HAD H 0 -3.654 9.426 0.372 11 M_YAN_00001 HAF H 0 -4.501 7.900 1.915 12 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_YAN_00001 CL1 CAG SING 1 M_YAN_00001 CAG CAE DOUB 2 M_YAN_00001 CAG CAH SING 3 M_YAN_00001 CAE CAC SING 4 M_YAN_00001 CAE HAE SING 5 M_YAN_00001 CAC CAD DOUB 6 M_YAN_00001 CAC HAC SING 7 M_YAN_00001 CAD CAF SING 8 M_YAN_00001 CAD HAD SING 9 M_YAN_00001 CAF CAH DOUB 10 M_YAN_00001 CAF HAF SING 11 M_YAN_00001 CAH CL2 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_YAN_00001 SMILES 'c1ccc(c(c1)Cl)Cl' M_YAN_00001 SMILES_CANONICAL 'c1ccc(c(c1)Cl)Cl' M_YAN_00001 InChI 'InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H' M_YAN_00001 InChIKey RFFLAFLAYFXFSW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_YAN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_YCN_00001 # _pdbx_chem_comp_model.id M_YCN_00001 _pdbx_chem_comp_model.comp_id YCN # _pdbx_chem_comp_model_reference.model_id M_YCN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VUCGEF01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_YCN_00001 experiment_temperature 298.0 M_YCN_00001 publication_doi 10.1002/anie.200250444 M_YCN_00001 r_factor 4.04 M_YCN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_YCN_00001 C1 C 0 3.307 2.521 0.741 1 M_YCN_00001 N1 N 0 4.636 2.099 1.213 2 M_YCN_00001 C2 C 0 2.444 1.398 0.188 3 M_YCN_00001 N2 N 0 2.161 0.393 1.211 4 M_YCN_00001 C3 C 0 1.650 -0.873 0.669 5 M_YCN_00001 N3 N 0 3.693 -2.099 1.213 6 M_YCN_00001 C4 C 0 2.773 -1.734 0.133 7 M_YCN_00001 N4 N 0 6.168 -0.393 1.211 8 M_YCN_00001 C5 C 0 5.022 -2.521 0.741 9 M_YCN_00001 C6 C 0 5.885 -1.398 0.188 10 M_YCN_00001 C7 C 0 6.680 0.873 0.669 11 M_YCN_00001 C8 C 0 5.556 1.734 0.133 12 M_YCN_00001 H1 H 0 3.422 3.192 0.050 13 M_YCN_00001 H1A H 0 2.835 2.940 1.479 14 M_YCN_00001 HN1 H 0 4.503 1.398 1.668 15 M_YCN_00001 H2 H 0 1.609 1.765 -0.140 16 M_YCN_00001 H2A H 0 2.902 0.977 -0.558 17 M_YCN_00001 HN2 H 0 1.566 0.739 1.787 18 M_YCN_00001 H3 H 0 1.179 -1.356 1.367 19 M_YCN_00001 H3A H 0 1.020 -0.687 -0.045 20 M_YCN_00001 HN3 H 0 3.826 -1.398 1.668 21 M_YCN_00001 H4 H 0 2.405 -2.538 -0.266 22 M_YCN_00001 H4A H 0 3.255 -1.248 -0.554 23 M_YCN_00001 HN4 H 0 6.763 -0.739 1.787 24 M_YCN_00001 H5 H 0 5.494 -2.940 1.479 25 M_YCN_00001 H5A H 0 4.907 -3.192 0.050 26 M_YCN_00001 H6 H 0 5.427 -0.977 -0.558 27 M_YCN_00001 H6A H 0 6.720 -1.765 -0.140 28 M_YCN_00001 H7 H 0 7.150 1.356 1.367 29 M_YCN_00001 H7A H 0 7.310 0.687 -0.045 30 M_YCN_00001 H8 H 0 5.074 1.248 -0.554 31 M_YCN_00001 H8A H 0 5.924 2.538 -0.266 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_YCN_00001 C1 N1 SING 1 M_YCN_00001 C1 C2 SING 2 M_YCN_00001 N1 C8 SING 3 M_YCN_00001 C2 N2 SING 4 M_YCN_00001 N2 C3 SING 5 M_YCN_00001 C3 C4 SING 6 M_YCN_00001 N3 C4 SING 7 M_YCN_00001 N3 C5 SING 8 M_YCN_00001 N4 C6 SING 9 M_YCN_00001 N4 C7 SING 10 M_YCN_00001 C5 C6 SING 11 M_YCN_00001 C7 C8 SING 12 M_YCN_00001 C1 H1 SING 13 M_YCN_00001 C1 H1A SING 14 M_YCN_00001 N1 HN1 SING 15 M_YCN_00001 C2 H2 SING 16 M_YCN_00001 C2 H2A SING 17 M_YCN_00001 N2 HN2 SING 18 M_YCN_00001 C3 H3 SING 19 M_YCN_00001 C3 H3A SING 20 M_YCN_00001 N3 HN3 SING 21 M_YCN_00001 C4 H4 SING 22 M_YCN_00001 C4 H4A SING 23 M_YCN_00001 N4 HN4 SING 24 M_YCN_00001 C5 H5 SING 25 M_YCN_00001 C5 H5A SING 26 M_YCN_00001 C6 H6 SING 27 M_YCN_00001 C6 H6A SING 28 M_YCN_00001 C7 H7 SING 29 M_YCN_00001 C7 H7A SING 30 M_YCN_00001 C8 H8 SING 31 M_YCN_00001 C8 H8A SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_YCN_00001 SMILES C1CNCCNCCNCCN1 M_YCN_00001 SMILES_CANONICAL C1CNCCNCCNCCN1 M_YCN_00001 InChI InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2 M_YCN_00001 InChIKey QBPPRVHXOZRESW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_YCN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_YEG_00001 # _pdbx_chem_comp_model.id M_YEG_00001 _pdbx_chem_comp_model.comp_id YEG # _pdbx_chem_comp_model_reference.model_id M_YEG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HEGHUX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_YEG_00001 experiment_temperature 293.0 M_YEG_00001 publication_doi 10.1107/S0909049505021461 M_YEG_00001 r_factor 4.87 M_YEG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_YEG_00001 C01 C 0 1.548 0.475 1.780 1 M_YEG_00001 C02 C 0 0.663 -0.731 2.142 2 M_YEG_00001 C03 C 0 0.519 -0.686 3.653 3 M_YEG_00001 C04 C 0 1.818 -0.082 4.132 4 M_YEG_00001 C05 C 0 2.086 1.029 3.100 5 M_YEG_00001 O06 O 0 2.882 -1.051 4.039 6 M_YEG_00001 H01 H 0 1.009 1.171 1.307 7 M_YEG_00001 H01A H 0 2.305 0.184 1.194 8 M_YEG_00001 H02 H 0 -0.232 -0.653 1.702 9 M_YEG_00001 H02A H 0 1.099 -1.585 1.857 10 M_YEG_00001 H03 H 0 0.396 -1.605 4.026 11 M_YEG_00001 H03A H 0 -0.257 -0.113 3.919 12 M_YEG_00001 H04 H 0 1.735 0.287 5.058 13 M_YEG_00001 H05 H 0 3.066 1.216 3.030 14 M_YEG_00001 H05A H 0 1.603 1.867 3.352 15 M_YEG_00001 HO06 H 0 3.119 -1.288 4.879 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_YEG_00001 C02 C01 SING 1 M_YEG_00001 C05 C01 SING 2 M_YEG_00001 C01 H01 SING 3 M_YEG_00001 C01 H01A SING 4 M_YEG_00001 C03 C02 SING 5 M_YEG_00001 C02 H02 SING 6 M_YEG_00001 C02 H02A SING 7 M_YEG_00001 C04 C03 SING 8 M_YEG_00001 C03 H03 SING 9 M_YEG_00001 C03 H03A SING 10 M_YEG_00001 C04 O06 SING 11 M_YEG_00001 C04 C05 SING 12 M_YEG_00001 C04 H04 SING 13 M_YEG_00001 C05 H05 SING 14 M_YEG_00001 C05 H05A SING 15 M_YEG_00001 O06 HO06 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_YEG_00001 SMILES 'C1CCC(C1)O' M_YEG_00001 SMILES_CANONICAL 'C1CCC(C1)O' M_YEG_00001 InChI InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 M_YEG_00001 InChIKey XCIXKGXIYUWCLL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_YEG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_YTP_00001 # _pdbx_chem_comp_model.id M_YTP_00001 _pdbx_chem_comp_model.comp_id YTP # _pdbx_chem_comp_model_reference.model_id M_YTP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code EBULOE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_YTP_00001 experiment_temperature 150.0 M_YTP_00001 publication_doi 10.1039/c1ce05670k M_YTP_00001 r_factor 3.1 M_YTP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_YTP_00001 C1 C 0 5.417 7.287 1.623 1 M_YTP_00001 C2 C 0 6.025 6.032 1.577 2 M_YTP_00001 C3 C 0 6.543 5.560 0.391 3 M_YTP_00001 C4 C 0 6.454 6.323 -0.774 4 M_YTP_00001 C5 C 0 5.876 7.595 -0.692 5 M_YTP_00001 C6 C 0 5.370 8.105 0.489 6 M_YTP_00001 C7 C 0 6.952 5.782 -2.049 7 M_YTP_00001 O8 O 0 7.547 4.704 -2.085 8 M_YTP_00001 C9 C 0 6.701 6.551 -3.319 9 M_YTP_00001 C10 C 0 4.788 9.484 0.576 10 M_YTP_00001 O11 O 0 4.867 7.789 2.758 11 M_YTP_00001 H2 H 0 6.081 5.515 2.348 12 M_YTP_00001 H3 H 0 6.956 4.727 0.366 13 M_YTP_00001 H5 H 0 5.830 8.116 -1.461 14 M_YTP_00001 H9 H 0 7.029 6.047 -4.067 15 M_YTP_00001 H9A H 0 7.156 7.395 -3.277 16 M_YTP_00001 H9B H 0 5.758 6.701 -3.421 17 M_YTP_00001 H10 H 0 3.865 9.426 0.833 18 M_YTP_00001 H10A H 0 5.272 9.995 1.230 19 M_YTP_00001 H10B H 0 4.856 9.914 -0.280 20 M_YTP_00001 HO11 H 0 4.775 7.187 3.307 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_YTP_00001 C6 C1 DOUB 1 M_YTP_00001 O11 C1 SING 2 M_YTP_00001 C1 C2 SING 3 M_YTP_00001 C2 C3 DOUB 4 M_YTP_00001 C2 H2 SING 5 M_YTP_00001 C4 C3 SING 6 M_YTP_00001 C3 H3 SING 7 M_YTP_00001 C5 C4 DOUB 8 M_YTP_00001 C4 C7 SING 9 M_YTP_00001 C6 C5 SING 10 M_YTP_00001 C5 H5 SING 11 M_YTP_00001 C10 C6 SING 12 M_YTP_00001 C9 C7 SING 13 M_YTP_00001 C7 O8 DOUB 14 M_YTP_00001 C9 H9 SING 15 M_YTP_00001 C9 H9A SING 16 M_YTP_00001 C9 H9B SING 17 M_YTP_00001 C10 H10 SING 18 M_YTP_00001 C10 H10A SING 19 M_YTP_00001 C10 H10B SING 20 M_YTP_00001 O11 HO11 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_YTP_00001 SMILES 'Cc1cc(ccc1O)C(=O)C' M_YTP_00001 SMILES_CANONICAL 'Cc1cc(ccc1O)C(=O)C' M_YTP_00001 InChI 'InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3' M_YTP_00001 InChIKey LXBHHIZIQVZGFN-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_YTP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_YZ9_00001 # _pdbx_chem_comp_model.id M_YZ9_00001 _pdbx_chem_comp_model.comp_id YZ9 # _pdbx_chem_comp_model_reference.model_id M_YZ9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RAFMOC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_YZ9_00001 experiment_temperature 298.0 M_YZ9_00001 publication_doi 10.4067/S0717-97072011000100005 M_YZ9_00001 r_factor 3.96 M_YZ9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_YZ9_00001 C3 C 0 0.632 -0.640 5.101 1 M_YZ9_00001 C11 C 0 1.988 0.018 5.127 2 M_YZ9_00001 O1 O 0 4.319 1.138 4.445 3 M_YZ9_00001 O2 O 0 2.328 0.352 3.759 4 M_YZ9_00001 C6 C 0 1.724 1.852 -0.976 5 M_YZ9_00001 C5 C 0 2.639 1.340 1.283 6 M_YZ9_00001 C4 C 0 4.289 2.597 -1.772 7 M_YZ9_00001 O3 O 0 5.135 2.019 0.336 8 M_YZ9_00001 C2 C 0 2.780 1.749 -0.060 9 M_YZ9_00001 C1 C 0 4.050 2.117 -0.509 10 M_YZ9_00001 C7 C 0 5.027 1.625 1.670 11 M_YZ9_00001 C12 C 0 3.517 0.929 3.563 12 M_YZ9_00001 O4 O 0 3.344 3.198 -3.891 13 M_YZ9_00001 O5 O 0 6.064 1.608 2.281 14 M_YZ9_00001 C10 C 0 1.934 2.311 -2.248 15 M_YZ9_00001 C9 C 0 3.689 1.292 2.135 16 M_YZ9_00001 C8 C 0 3.222 2.704 -2.642 17 M_YZ9_00001 H31 H 0 0.692 -1.478 4.636 18 M_YZ9_00001 H32 H 0 0.335 -0.796 6.001 19 M_YZ9_00001 H33 H 0 0.007 -0.068 4.652 20 M_YZ9_00001 H111 H 0 1.962 0.820 5.672 21 M_YZ9_00001 H112 H 0 2.649 -0.587 5.500 22 M_YZ9_00001 H6 H 0 0.867 1.604 -0.715 23 M_YZ9_00001 H5 H 0 1.750 1.144 1.637 24 M_YZ9_00001 H4 H 0 5.146 2.844 -2.034 25 M_YZ9_00001 HO4 H 0 4.131 3.455 -4.071 26 M_YZ9_00001 H10 H 0 1.225 2.364 -2.849 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_YZ9_00001 C3 C11 SING 1 M_YZ9_00001 C3 H31 SING 2 M_YZ9_00001 C3 H32 SING 3 M_YZ9_00001 C3 H33 SING 4 M_YZ9_00001 C11 O2 SING 5 M_YZ9_00001 C11 H111 SING 6 M_YZ9_00001 C11 H112 SING 7 M_YZ9_00001 O1 C12 DOUB 8 M_YZ9_00001 O2 C12 SING 9 M_YZ9_00001 C6 C2 DOUB 10 M_YZ9_00001 C6 C10 SING 11 M_YZ9_00001 C6 H6 SING 12 M_YZ9_00001 C5 C2 SING 13 M_YZ9_00001 C5 C9 DOUB 14 M_YZ9_00001 C5 H5 SING 15 M_YZ9_00001 C4 C1 DOUB 16 M_YZ9_00001 C4 C8 SING 17 M_YZ9_00001 C4 H4 SING 18 M_YZ9_00001 O3 C1 SING 19 M_YZ9_00001 O3 C7 SING 20 M_YZ9_00001 C2 C1 SING 21 M_YZ9_00001 C7 O5 DOUB 22 M_YZ9_00001 C7 C9 SING 23 M_YZ9_00001 C12 C9 SING 24 M_YZ9_00001 O4 C8 SING 25 M_YZ9_00001 O4 HO4 SING 26 M_YZ9_00001 C10 C8 DOUB 27 M_YZ9_00001 C10 H10 SING 28 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_YZ9_00001 SMILES 'CCOC(=O)c1cc2ccc(cc2oc1=O)O' M_YZ9_00001 SMILES_CANONICAL 'CCOC(=O)c1cc2ccc(cc2oc1=O)O' M_YZ9_00001 InChI ;InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3 ; M_YZ9_00001 InChIKey IETDBZQIWIJQJG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_YZ9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_Z23_00001 # _pdbx_chem_comp_model.id M_Z23_00001 _pdbx_chem_comp_model.comp_id Z23 # _pdbx_chem_comp_model_reference.model_id M_Z23_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAHSUU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_Z23_00001 experiment_temperature 295.0 M_Z23_00001 publication_doi None M_Z23_00001 r_factor 5.97 M_Z23_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_Z23_00001 C1 C 0 0.290 4.002 9.358 1 M_Z23_00001 C2 C 0 -0.610 5.053 9.399 2 M_Z23_00001 C3 C 0 -0.353 6.170 10.191 3 M_Z23_00001 C4 C 0 0.815 6.189 10.931 4 M_Z23_00001 C5 C 0 1.725 5.162 10.878 5 M_Z23_00001 C6 C 0 1.452 4.069 10.085 6 M_Z23_00001 O7 O 0 1.176 7.295 11.689 7 M_Z23_00001 C8 C 0 0.207 7.920 12.429 8 M_Z23_00001 N9 N 0 -0.630 7.192 13.142 9 M_Z23_00001 C10 C 0 -1.497 7.838 13.899 10 M_Z23_00001 C11 C 0 0.219 9.289 12.468 11 M_Z23_00001 C12 C 0 -0.685 9.991 13.234 12 M_Z23_00001 C13 C 0 -1.550 9.197 13.958 13 M_Z23_00001 O14 O 0 -2.293 7.121 14.756 14 M_Z23_00001 C15 C 0 -3.063 6.067 14.274 15 M_Z23_00001 C16 C 0 -3.443 5.131 15.214 16 M_Z23_00001 C17 C 0 -4.293 4.109 14.848 17 M_Z23_00001 C18 C 0 -4.756 4.024 13.559 18 M_Z23_00001 C19 C 0 -4.378 4.978 12.616 19 M_Z23_00001 C20 C 0 -3.507 6.011 12.983 20 M_Z23_00001 C21 C 0 -4.968 4.963 11.276 21 M_Z23_00001 N22 N 0 -5.146 6.077 10.624 22 M_Z23_00001 C23 C 0 -1.813 5.029 8.547 23 M_Z23_00001 N24 N 0 -2.177 6.107 7.925 24 M_Z23_00001 N25 N 1 -2.489 3.912 8.419 25 M_Z23_00001 F26 F 0 1.133 9.954 11.745 26 M_Z23_00001 C27 C 0 -0.725 11.488 13.271 27 M_Z23_00001 F28 F 0 -2.462 9.795 14.757 28 M_Z23_00001 N38 N 1 -5.343 3.819 10.728 29 M_Z23_00001 H29 H 0 -0.059 3.205 8.787 30 M_Z23_00001 H30 H 0 -1.249 6.870 10.290 31 M_Z23_00001 H31 H 0 2.721 5.168 11.470 32 M_Z23_00001 H32 H 0 1.889 3.335 10.118 33 M_Z23_00001 H33 H 0 -3.188 5.195 16.159 34 M_Z23_00001 H34 H 0 -4.793 3.456 15.532 35 M_Z23_00001 H35 H 0 -5.563 3.347 13.268 36 M_Z23_00001 H36 H 0 -3.222 6.745 12.281 37 M_Z23_00001 H39 H 0 -5.165 6.906 11.042 38 M_Z23_00001 H46 H 0 -5.497 6.055 9.749 39 M_Z23_00001 H40 H 0 -1.630 6.863 7.886 40 M_Z23_00001 H48 H 0 -2.808 6.069 7.206 41 M_Z23_00001 H41 H 0 -3.169 3.838 7.687 42 M_Z23_00001 H47 H 0 -2.021 3.133 8.882 43 M_Z23_00001 H42 H 0 -0.045 11.844 12.697 44 M_Z23_00001 H43 H 0 -1.587 11.792 12.974 45 M_Z23_00001 H44 H 0 -0.576 11.786 14.171 46 M_Z23_00001 H49 H 0 -5.915 3.876 9.847 47 M_Z23_00001 H50 H 0 -5.159 2.958 11.191 48 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_Z23_00001 C1 C2 DOUB 1 M_Z23_00001 C1 C6 SING 2 M_Z23_00001 C1 H29 SING 3 M_Z23_00001 C2 C3 SING 4 M_Z23_00001 C2 C23 SING 5 M_Z23_00001 C3 C4 DOUB 6 M_Z23_00001 C3 H30 SING 7 M_Z23_00001 C4 C5 SING 8 M_Z23_00001 C4 O7 SING 9 M_Z23_00001 C5 C6 DOUB 10 M_Z23_00001 C5 H31 SING 11 M_Z23_00001 C6 H32 SING 12 M_Z23_00001 O7 C8 SING 13 M_Z23_00001 C8 N9 DOUB 14 M_Z23_00001 C8 C11 SING 15 M_Z23_00001 N9 C10 SING 16 M_Z23_00001 C10 C13 DOUB 17 M_Z23_00001 C10 O14 SING 18 M_Z23_00001 C11 C12 DOUB 19 M_Z23_00001 C11 F26 SING 20 M_Z23_00001 C12 C13 SING 21 M_Z23_00001 C12 C27 SING 22 M_Z23_00001 C13 F28 SING 23 M_Z23_00001 O14 C15 SING 24 M_Z23_00001 C15 C16 DOUB 25 M_Z23_00001 C15 C20 SING 26 M_Z23_00001 C16 C17 SING 27 M_Z23_00001 C16 H33 SING 28 M_Z23_00001 C17 C18 DOUB 29 M_Z23_00001 C17 H34 SING 30 M_Z23_00001 C18 C19 SING 31 M_Z23_00001 C18 H35 SING 32 M_Z23_00001 C19 C20 DOUB 33 M_Z23_00001 C19 C21 SING 34 M_Z23_00001 C20 H36 SING 35 M_Z23_00001 C21 N22 SING 36 M_Z23_00001 C21 N38 DOUB 37 M_Z23_00001 N22 H39 SING 38 M_Z23_00001 N22 H46 SING 39 M_Z23_00001 C23 N24 SING 40 M_Z23_00001 C23 N25 DOUB 41 M_Z23_00001 N24 H40 SING 42 M_Z23_00001 N24 H48 SING 43 M_Z23_00001 N25 H41 SING 44 M_Z23_00001 N25 H47 SING 45 M_Z23_00001 C27 H42 SING 46 M_Z23_00001 C27 H43 SING 47 M_Z23_00001 C27 H44 SING 48 M_Z23_00001 N38 H49 SING 49 M_Z23_00001 N38 H50 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_Z23_00001 SMILES 'Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2+])N)Oc3cccc(c3)C(=[NH2+])N)F' M_Z23_00001 SMILES_CANONICAL 'Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2+])N)Oc3cccc(c3)C(=[NH2+])N)F' M_Z23_00001 InChI ;InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+2 ; M_Z23_00001 InChIKey ZXIHYCYAQUQHSG-UHFFFAOYSA-P # _pdbx_chem_comp_model_audit.model_id M_Z23_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_Z80_00001 # _pdbx_chem_comp_model.id M_Z80_00001 _pdbx_chem_comp_model.comp_id Z80 # _pdbx_chem_comp_model_reference.model_id M_Z80_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CPROMZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_Z80_00001 experiment_temperature 295.0 M_Z80_00001 publication_doi 10.1107/S0567740869005437 M_Z80_00001 r_factor 13.5 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_Z80_00001 C1 C 0 4.928 2.709 2.536 1 M_Z80_00001 N1 N 0 6.314 2.849 2.290 2 M_Z80_00001 S1 S 0 5.085 0.783 0.594 3 M_Z80_00001 C2 C 0 4.247 1.757 1.778 4 M_Z80_00001 N2 N 0 9.851 5.054 3.291 5 M_Z80_00001 C3 C 0 6.585 0.605 1.474 6 M_Z80_00001 C4 C 0 7.097 1.689 2.196 7 M_Z80_00001 C5 C 0 2.853 3.335 3.638 8 M_Z80_00001 C6 C 0 2.164 2.400 2.870 9 M_Z80_00001 C7 C 0 2.834 1.599 1.956 10 M_Z80_00001 C8 C 0 7.356 -0.582 1.364 11 M_Z80_00001 C9 C 0 8.592 -0.704 1.967 12 M_Z80_00001 C10 C 0 9.059 0.397 2.670 13 M_Z80_00001 C11 C 0 8.338 1.588 2.836 14 M_Z80_00001 C12 C 0 6.987 4.118 2.762 15 M_Z80_00001 C13 C 0 7.976 4.603 1.698 16 M_Z80_00001 C14 C 0 8.935 5.644 2.328 17 M_Z80_00001 C15 C 0 10.956 4.311 2.626 18 M_Z80_00001 C16 C 0 10.401 6.116 4.131 19 M_Z80_00001 CL1 CL 0 10.622 0.303 3.424 20 M_Z80_00001 H1 H 0 2.319 3.949 4.348 21 M_Z80_00001 H2 H 0 1.096 2.297 2.986 22 M_Z80_00001 H3 H 0 6.965 -1.412 0.794 23 M_Z80_00001 H4 H 0 9.168 -1.614 1.894 24 M_Z80_00001 H5 H 0 8.725 2.399 3.436 25 M_Z80_00001 H6 H 0 6.225 4.893 2.933 26 M_Z80_00001 H7 H 0 7.526 3.919 3.700 27 M_Z80_00001 H8 H 0 8.557 3.749 1.321 28 M_Z80_00001 H9 H 0 7.424 5.066 0.867 29 M_Z80_00001 H10 H 0 8.334 6.412 2.838 30 M_Z80_00001 H11 H 0 9.522 6.112 1.524 31 M_Z80_00001 H12 H 0 11.622 3.883 3.389 32 M_Z80_00001 H13 H 0 10.535 3.501 2.011 33 M_Z80_00001 H14 H 0 11.526 4.999 1.985 34 M_Z80_00001 H15 H 0 9.582 6.627 4.660 35 M_Z80_00001 H16 H 0 10.938 6.841 3.501 36 M_Z80_00001 H17 H 0 11.096 5.682 4.865 37 M_Z80_00001 C17 C 0 4.247 3.478 3.489 38 M_Z80_00001 H18 H 0 2.294 0.861 1.382 39 M_Z80_00001 H20 H 0 4.788 4.178 4.107 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_Z80_00001 C1 C17 SING 1 M_Z80_00001 N1 C1 SING 2 M_Z80_00001 N1 C4 SING 3 M_Z80_00001 C2 C1 DOUB 4 M_Z80_00001 C2 S1 SING 5 M_Z80_00001 N2 C14 SING 6 M_Z80_00001 C3 S1 SING 7 M_Z80_00001 C3 C8 SING 8 M_Z80_00001 C4 C3 DOUB 9 M_Z80_00001 C5 C6 SING 10 M_Z80_00001 C5 H1 SING 11 M_Z80_00001 C5 C17 DOUB 12 M_Z80_00001 C6 C7 DOUB 13 M_Z80_00001 C6 H2 SING 14 M_Z80_00001 C7 C2 SING 15 M_Z80_00001 C8 H3 SING 16 M_Z80_00001 C9 C8 DOUB 17 M_Z80_00001 C9 H4 SING 18 M_Z80_00001 C10 C9 SING 19 M_Z80_00001 C11 C4 SING 20 M_Z80_00001 C11 C10 DOUB 21 M_Z80_00001 C11 H5 SING 22 M_Z80_00001 C12 N1 SING 23 M_Z80_00001 C12 H6 SING 24 M_Z80_00001 C12 H7 SING 25 M_Z80_00001 C13 C12 SING 26 M_Z80_00001 C13 H8 SING 27 M_Z80_00001 C13 H9 SING 28 M_Z80_00001 C14 C13 SING 29 M_Z80_00001 C14 H10 SING 30 M_Z80_00001 C14 H11 SING 31 M_Z80_00001 C15 N2 SING 32 M_Z80_00001 C15 H12 SING 33 M_Z80_00001 C15 H13 SING 34 M_Z80_00001 C15 H14 SING 35 M_Z80_00001 C16 N2 SING 36 M_Z80_00001 C16 H15 SING 37 M_Z80_00001 C16 H16 SING 38 M_Z80_00001 C16 H17 SING 39 M_Z80_00001 CL1 C10 SING 40 M_Z80_00001 C7 H18 SING 41 M_Z80_00001 C17 H20 SING 42 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_Z80_00001 SMILES 'CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl' M_Z80_00001 SMILES_CANONICAL 'CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl' M_Z80_00001 InChI ;InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 ; M_Z80_00001 InChIKey ZPEIMTDSQAKGNT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_Z80_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_Z82_00001 # _pdbx_chem_comp_model.id M_Z82_00001 _pdbx_chem_comp_model.comp_id Z82 # _pdbx_chem_comp_model_reference.model_id M_Z82_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAJHAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_Z82_00001 experiment_temperature 100.0 M_Z82_00001 publication_doi None M_Z82_00001 r_factor 2.82 M_Z82_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_Z82_00001 C1 C 0 11.401 0.613 15.866 1 M_Z82_00001 O1 O 0 12.201 2.792 16.395 2 M_Z82_00001 C2 C 0 11.572 -0.773 16.015 3 M_Z82_00001 C3 C 0 10.850 -1.657 15.232 4 M_Z82_00001 C4 C 0 9.941 -1.146 14.304 5 M_Z82_00001 BR4 BR 0 9.003 -2.329 13.158 6 M_Z82_00001 C5 C 0 9.733 0.213 14.168 7 M_Z82_00001 C6 C 0 10.482 1.092 14.940 8 M_Z82_00001 C7 C 0 12.225 1.598 16.645 9 M_Z82_00001 H2 H 0 12.187 -1.107 16.656 10 M_Z82_00001 H3 H 0 10.971 -2.594 15.323 11 M_Z82_00001 H5 H 0 9.085 0.541 13.557 12 M_Z82_00001 H6 H 0 10.366 2.028 14.833 13 M_Z82_00001 O2 O 0 12.958 1.062 17.593 14 M_Z82_00001 H51 H 0 13.650 1.587 17.953 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_Z82_00001 C1 C7 SING 1 M_Z82_00001 O1 C7 DOUB 2 M_Z82_00001 C2 C1 DOUB 3 M_Z82_00001 C2 H2 SING 4 M_Z82_00001 C3 C2 SING 5 M_Z82_00001 C3 H3 SING 6 M_Z82_00001 C4 C3 DOUB 7 M_Z82_00001 C4 C5 SING 8 M_Z82_00001 BR4 C4 SING 9 M_Z82_00001 C5 C6 DOUB 10 M_Z82_00001 C5 H5 SING 11 M_Z82_00001 C6 C1 SING 12 M_Z82_00001 C6 H6 SING 13 M_Z82_00001 C7 O2 SING 14 M_Z82_00001 O2 H51 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_Z82_00001 SMILES 'c1cc(ccc1C(=O)O)Br' M_Z82_00001 SMILES_CANONICAL 'c1cc(ccc1C(=O)O)Br' M_Z82_00001 InChI 'InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)' M_Z82_00001 InChIKey TUXYZHVUPGXXQG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_Z82_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZAH_00001 # _pdbx_chem_comp_model.id M_ZAH_00001 _pdbx_chem_comp_model.comp_id ZAH # _pdbx_chem_comp_model_reference.model_id M_ZAH_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JAWLIC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZAH_00001 experiment_temperature 295.0 M_ZAH_00001 publication_doi 10.1107/S0108270189005147 M_ZAH_00001 r_factor 5.7 M_ZAH_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZAH_00001 C1 C 0 0.775 1.139 2.937 1 M_ZAH_00001 O2 O 0 -0.181 0.445 3.159 2 M_ZAH_00001 O20 O 0 1.567 0.984 1.898 3 M_ZAH_00001 C3 C 0 1.150 2.302 3.825 4 M_ZAH_00001 C4 C 0 0.321 3.538 3.481 5 M_ZAH_00001 C5 C 0 1.207 4.407 2.639 6 M_ZAH_00001 C6 C 0 2.616 4.125 3.107 7 M_ZAH_00001 N7 N 0 2.529 2.732 3.655 8 M_ZAH_00001 C8 C 0 3.539 1.928 3.937 9 M_ZAH_00001 O9 O 0 3.359 0.804 4.412 10 M_ZAH_00001 C10 C 0 4.948 2.368 3.549 11 M_ZAH_00001 C11 C 0 5.213 1.954 2.105 12 M_ZAH_00001 N14 N 0 5.937 1.779 4.409 13 M_ZAH_00001 C15 C 0 6.112 2.256 5.650 14 M_ZAH_00001 O16 O 0 5.496 3.171 6.126 15 M_ZAH_00001 O17 O 0 7.080 1.562 6.289 16 M_ZAH_00001 C18 C 0 7.432 2.016 7.629 17 M_ZAH_00001 C19 C 0 8.617 2.916 7.559 18 M_ZAH_00001 C20 C 0 9.901 2.344 7.455 19 M_ZAH_00001 C21 C 0 11.000 3.133 7.340 20 M_ZAH_00001 C22 C 0 10.852 4.533 7.347 21 M_ZAH_00001 C23 C 0 9.587 5.102 7.479 22 M_ZAH_00001 C24 C 0 8.483 4.287 7.573 23 M_ZAH_00001 H20 H 0 1.207 0.443 1.460 24 M_ZAH_00001 H3 H 0 0.967 2.030 4.875 25 M_ZAH_00001 H4C1 H 0 0.025 4.068 4.398 26 M_ZAH_00001 H4C2 H 0 -0.579 3.251 2.917 27 M_ZAH_00001 H5C1 H 0 1.098 4.150 1.575 28 M_ZAH_00001 H5C2 H 0 0.958 5.468 2.788 29 M_ZAH_00001 H6C1 H 0 3.327 4.175 2.269 30 M_ZAH_00001 H6C2 H 0 2.921 4.837 3.888 31 M_ZAH_00001 H10 H 0 4.983 3.390 3.461 32 M_ZAH_00001 H111 H 0 5.187 0.886 2.198 33 M_ZAH_00001 H112 H 0 4.549 2.371 1.580 34 M_ZAH_00001 H113 H 0 6.139 2.238 1.898 35 M_ZAH_00001 H14 H 0 6.522 1.019 4.062 36 M_ZAH_00001 H181 H 0 6.641 2.681 7.970 37 M_ZAH_00001 H182 H 0 7.491 1.174 8.124 38 M_ZAH_00001 HA H 0 9.915 1.196 7.592 39 M_ZAH_00001 H21 H 0 12.074 2.792 7.137 40 M_ZAH_00001 H22 H 0 11.760 4.697 7.248 41 M_ZAH_00001 H23 H 0 9.838 6.159 7.480 42 M_ZAH_00001 H24 H 0 7.517 4.409 7.669 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZAH_00001 C1 O2 DOUB 1 M_ZAH_00001 C1 O20 SING 2 M_ZAH_00001 C1 C3 SING 3 M_ZAH_00001 O20 H20 SING 4 M_ZAH_00001 C3 C4 SING 5 M_ZAH_00001 C3 N7 SING 6 M_ZAH_00001 C3 H3 SING 7 M_ZAH_00001 C4 C5 SING 8 M_ZAH_00001 C4 H4C1 SING 9 M_ZAH_00001 C4 H4C2 SING 10 M_ZAH_00001 C5 C6 SING 11 M_ZAH_00001 C5 H5C1 SING 12 M_ZAH_00001 C5 H5C2 SING 13 M_ZAH_00001 C6 N7 SING 14 M_ZAH_00001 C6 H6C1 SING 15 M_ZAH_00001 C6 H6C2 SING 16 M_ZAH_00001 N7 C8 SING 17 M_ZAH_00001 C8 O9 DOUB 18 M_ZAH_00001 C8 C10 SING 19 M_ZAH_00001 C10 C11 SING 20 M_ZAH_00001 C10 N14 SING 21 M_ZAH_00001 C10 H10 SING 22 M_ZAH_00001 C11 H111 SING 23 M_ZAH_00001 C11 H112 SING 24 M_ZAH_00001 C11 H113 SING 25 M_ZAH_00001 N14 C15 SING 26 M_ZAH_00001 N14 H14 SING 27 M_ZAH_00001 C15 O16 DOUB 28 M_ZAH_00001 C15 O17 SING 29 M_ZAH_00001 O17 C18 SING 30 M_ZAH_00001 C18 C19 SING 31 M_ZAH_00001 C18 H181 SING 32 M_ZAH_00001 C18 H182 SING 33 M_ZAH_00001 C19 C20 DOUB 34 M_ZAH_00001 C19 C24 SING 35 M_ZAH_00001 C20 C21 SING 36 M_ZAH_00001 C20 HA SING 37 M_ZAH_00001 C21 C22 DOUB 38 M_ZAH_00001 C21 H21 SING 39 M_ZAH_00001 C22 C23 SING 40 M_ZAH_00001 C22 H22 SING 41 M_ZAH_00001 C23 C24 DOUB 42 M_ZAH_00001 C23 H23 SING 43 M_ZAH_00001 C24 H24 SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZAH_00001 SMILES 'CC(C(=O)N1CCCC1C(=O)O)NC(=O)OCc2ccccc2' M_ZAH_00001 SMILES_CANONICAL 'C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCc2ccccc2' M_ZAH_00001 InChI ;InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1 ; M_ZAH_00001 InChIKey RSSOZTMMMIWOJB-AAEUAGOBSA-N # _pdbx_chem_comp_model_audit.model_id M_ZAH_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZAR_00001 # _pdbx_chem_comp_model.id M_ZAR_00001 _pdbx_chem_comp_model.comp_id ZAR # _pdbx_chem_comp_model_reference.model_id M_ZAR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YESVUO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZAR_00001 experiment_temperature 109.0 M_ZAR_00001 publication_doi None M_ZAR_00001 r_factor 3.25 M_ZAR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZAR_00001 O1 O 0 3.486 6.212 0.469 1 M_ZAR_00001 C2 C 0 3.038 6.703 1.529 2 M_ZAR_00001 N3 N 0 2.867 8.052 1.645 3 M_ZAR_00001 N4 N 0 2.406 8.730 2.714 4 M_ZAR_00001 C5 C 0 2.074 8.031 3.773 5 M_ZAR_00001 C6 C 0 2.213 6.607 3.791 6 M_ZAR_00001 C7 C 0 2.676 5.958 2.702 7 M_ZAR_00001 C8 C 0 1.536 8.803 4.924 8 M_ZAR_00001 C9 C 0 1.226 8.168 6.132 9 M_ZAR_00001 C10 C 0 0.704 8.892 7.197 10 M_ZAR_00001 C11 C 0 0.497 10.267 7.040 11 M_ZAR_00001 C12 C 0 0.796 10.905 5.856 12 M_ZAR_00001 C13 C 0 1.313 10.177 4.796 13 M_ZAR_00001 C14 C 0 0.790 11.343 9.063 14 M_ZAR_00001 O15 O 0 -0.093 10.987 8.091 15 M_ZAR_00001 F16 F 0 0.064 11.636 10.159 16 M_ZAR_00001 F17 F 0 1.416 12.500 8.714 17 M_ZAR_00001 O18 O 0 0.356 8.376 8.408 18 M_ZAR_00001 C19 C 0 0.457 6.951 8.582 19 M_ZAR_00001 HN3 H 0 3.094 8.568 0.947 20 M_ZAR_00001 H6 H 0 1.959 6.079 4.569 21 M_ZAR_00001 H7 H 0 2.810 5.021 2.674 22 M_ZAR_00001 H9 H 0 1.345 7.251 6.230 23 M_ZAR_00001 H12 H 0 0.618 11.869 5.763 24 M_ZAR_00001 H13 H 0 1.552 10.626 3.950 25 M_ZAR_00001 H14 H 0 1.461 10.670 9.281 26 M_ZAR_00001 H191 H 0 1.383 6.650 8.513 27 M_ZAR_00001 H192 H 0 -0.164 6.492 7.957 28 M_ZAR_00001 H193 H 0 0.148 6.763 9.480 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZAR_00001 O1 C2 DOUB 1 M_ZAR_00001 C2 N3 SING 2 M_ZAR_00001 C2 C7 SING 3 M_ZAR_00001 N3 N4 SING 4 M_ZAR_00001 N3 HN3 SING 5 M_ZAR_00001 N4 C5 DOUB 6 M_ZAR_00001 C5 C6 SING 7 M_ZAR_00001 C5 C8 SING 8 M_ZAR_00001 C6 C7 DOUB 9 M_ZAR_00001 C6 H6 SING 10 M_ZAR_00001 C7 H7 SING 11 M_ZAR_00001 C8 C9 DOUB 12 M_ZAR_00001 C8 C13 SING 13 M_ZAR_00001 C9 C10 SING 14 M_ZAR_00001 C9 H9 SING 15 M_ZAR_00001 C10 C11 DOUB 16 M_ZAR_00001 C10 O18 SING 17 M_ZAR_00001 C11 C12 SING 18 M_ZAR_00001 C11 O15 SING 19 M_ZAR_00001 C12 C13 DOUB 20 M_ZAR_00001 C12 H12 SING 21 M_ZAR_00001 C13 H13 SING 22 M_ZAR_00001 C14 O15 SING 23 M_ZAR_00001 C14 F16 SING 24 M_ZAR_00001 C14 F17 SING 25 M_ZAR_00001 C14 H14 SING 26 M_ZAR_00001 O18 C19 SING 27 M_ZAR_00001 C19 H191 SING 28 M_ZAR_00001 C19 H192 SING 29 M_ZAR_00001 C19 H193 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZAR_00001 SMILES 'COc1cc(ccc1OC(F)F)c2ccc(=O)[nH]n2' M_ZAR_00001 SMILES_CANONICAL 'COc1cc(ccc1OC(F)F)c2ccc(=O)[nH]n2' M_ZAR_00001 InChI ;InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17) ; M_ZAR_00001 InChIKey HJMQDJPMQIHLPB-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZAR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZAW_00001 # _pdbx_chem_comp_model.id M_ZAW_00001 _pdbx_chem_comp_model.comp_id ZAW # _pdbx_chem_comp_model_reference.model_id M_ZAW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FENZOP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZAW_00001 experiment_temperature 90.0 M_ZAW_00001 publication_doi 10.1039/c2ce26449h M_ZAW_00001 r_factor 2.99 M_ZAW_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZAW_00001 C01 C 0 7.373 1.137 0.234 1 M_ZAW_00001 C06 C 0 6.190 0.492 -0.106 2 M_ZAW_00001 C05 C 0 5.175 1.219 -0.704 3 M_ZAW_00001 N01 N 0 5.268 2.534 -0.998 4 M_ZAW_00001 C03 C 0 6.414 3.135 -0.668 5 M_ZAW_00001 C04 C 0 7.494 2.497 -0.052 6 M_ZAW_00001 C02 C 0 8.660 3.351 0.332 7 M_ZAW_00001 O01 O 0 8.460 4.520 0.650 8 M_ZAW_00001 C07 C 0 10.062 2.824 0.314 9 M_ZAW_00001 C08 C 0 11.070 3.606 0.883 10 M_ZAW_00001 C09 C 0 12.375 3.161 0.836 11 M_ZAW_00001 C10 C 0 12.634 1.935 0.239 12 M_ZAW_00001 N02 N 0 11.694 1.156 -0.314 13 M_ZAW_00001 C12 C 0 10.429 1.612 -0.281 14 M_ZAW_00001 H1 H 0 8.069 0.673 0.642 15 M_ZAW_00001 H2 H 0 6.082 -0.415 0.065 16 M_ZAW_00001 H3 H 0 4.386 0.776 -0.915 17 M_ZAW_00001 H4 H 0 6.499 4.041 -0.861 18 M_ZAW_00001 H5 H 0 10.864 4.417 1.290 19 M_ZAW_00001 H6 H 0 13.064 3.670 1.195 20 M_ZAW_00001 H7 H 0 13.513 1.636 0.221 21 M_ZAW_00001 H8 H 0 9.763 1.095 -0.674 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZAW_00001 C10 C09 DOUB 1 M_ZAW_00001 C10 N02 SING 2 M_ZAW_00001 C09 C08 SING 3 M_ZAW_00001 N02 C12 DOUB 4 M_ZAW_00001 C08 C07 DOUB 5 M_ZAW_00001 C06 C01 DOUB 6 M_ZAW_00001 C06 C05 SING 7 M_ZAW_00001 C01 C04 SING 8 M_ZAW_00001 C12 C07 SING 9 M_ZAW_00001 C07 C02 SING 10 M_ZAW_00001 C05 N01 DOUB 11 M_ZAW_00001 C04 C02 SING 12 M_ZAW_00001 C04 C03 DOUB 13 M_ZAW_00001 C02 O01 DOUB 14 M_ZAW_00001 N01 C03 SING 15 M_ZAW_00001 C01 H1 SING 16 M_ZAW_00001 C06 H2 SING 17 M_ZAW_00001 C05 H3 SING 18 M_ZAW_00001 C03 H4 SING 19 M_ZAW_00001 C08 H5 SING 20 M_ZAW_00001 C09 H6 SING 21 M_ZAW_00001 C10 H7 SING 22 M_ZAW_00001 C12 H8 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZAW_00001 SMILES 'c1cc(cnc1)C(=O)c2cccnc2' M_ZAW_00001 SMILES_CANONICAL 'c1cc(cnc1)C(=O)c2cccnc2' M_ZAW_00001 InChI 'InChI=1S/C11H8N2O/c14-11(9-3-1-5-12-7-9)10-4-2-6-13-8-10/h1-8H' M_ZAW_00001 InChIKey AQLPDLOXKZRZEV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZAW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZBR_00001 # _pdbx_chem_comp_model.id M_ZBR_00001 _pdbx_chem_comp_model.comp_id ZBR # _pdbx_chem_comp_model_reference.model_id M_ZBR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ISAYOR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZBR_00001 experiment_temperature 150.0 M_ZBR_00001 publication_doi 10.1107/S0108270111013618 M_ZBR_00001 r_factor 3.49 M_ZBR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZBR_00001 C1 C 0 1.091 -0.914 10.024 1 M_ZBR_00001 C2 C 0 0.829 -0.235 11.212 2 M_ZBR_00001 C3 C 0 -0.086 -0.750 12.135 3 M_ZBR_00001 C4 C 0 -0.723 -1.958 11.867 4 M_ZBR_00001 C5 C 0 -0.476 -2.645 10.683 5 M_ZBR_00001 C6 C 0 0.435 -2.113 9.761 6 M_ZBR_00001 C7 C 0 2.066 -0.344 9.045 7 M_ZBR_00001 C8 C 0 -0.398 -0.007 13.387 8 M_ZBR_00001 C9 C 0 -1.191 -3.924 10.397 9 M_ZBR_00001 BR1 BR 0 0.692 -0.644 14.893 10 M_ZBR_00001 BR2 BR 0 1.203 1.019 7.914 11 M_ZBR_00001 BR3 BR 0 -0.101 -5.467 10.895 12 M_ZBR_00001 H2 H 0 1.275 0.583 11.397 13 M_ZBR_00001 H4 H 0 -1.332 -2.318 12.500 14 M_ZBR_00001 H6 H 0 0.608 -2.576 8.949 15 M_ZBR_00001 H7 H 0 2.824 0.064 9.533 16 M_ZBR_00001 H7A H 0 2.422 -1.070 8.473 17 M_ZBR_00001 H8 H 0 -0.229 0.958 13.245 18 M_ZBR_00001 H8A H 0 -1.357 -0.121 13.604 19 M_ZBR_00001 H9 H 0 -2.042 -3.946 10.903 20 M_ZBR_00001 H9A H 0 -1.408 -3.973 9.433 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZBR_00001 C1 C2 DOUB 1 M_ZBR_00001 C1 C6 SING 2 M_ZBR_00001 C1 C7 SING 3 M_ZBR_00001 C2 C3 SING 4 M_ZBR_00001 C3 C4 DOUB 5 M_ZBR_00001 C3 C8 SING 6 M_ZBR_00001 C4 C5 SING 7 M_ZBR_00001 C5 C6 DOUB 8 M_ZBR_00001 C5 C9 SING 9 M_ZBR_00001 C7 BR2 SING 10 M_ZBR_00001 C8 BR1 SING 11 M_ZBR_00001 C9 BR3 SING 12 M_ZBR_00001 C2 H2 SING 13 M_ZBR_00001 C4 H4 SING 14 M_ZBR_00001 C6 H6 SING 15 M_ZBR_00001 C7 H7 SING 16 M_ZBR_00001 C7 H7A SING 17 M_ZBR_00001 C8 H8 SING 18 M_ZBR_00001 C8 H8A SING 19 M_ZBR_00001 C9 H9 SING 20 M_ZBR_00001 C9 H9A SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZBR_00001 SMILES 'c1c(cc(cc1CBr)CBr)CBr' M_ZBR_00001 SMILES_CANONICAL 'c1c(cc(cc1CBr)CBr)CBr' M_ZBR_00001 InChI 'InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2' M_ZBR_00001 InChIKey GHITVUOBZBZMND-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZBR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZER_00001 # _pdbx_chem_comp_model.id M_ZER_00001 _pdbx_chem_comp_model.comp_id ZER # _pdbx_chem_comp_model_reference.model_id M_ZER_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZEARLN01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZER_00001 experiment_temperature 295.0 M_ZER_00001 publication_doi 10.1107/S0108270196011055 M_ZER_00001 r_factor 5.03 M_ZER_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZER_00001 O12 O 0 1.259 5.312 4.881 1 M_ZER_00001 C12 C 0 1.099 4.136 5.204 2 M_ZER_00001 O10 O 0 0.652 3.801 6.399 3 M_ZER_00001 C10 C 0 0.212 4.915 7.285 4 M_ZER_00001 C11 C 0 -1.170 5.268 6.939 5 M_ZER_00001 C9P C 0 0.456 4.482 8.739 6 M_ZER_00001 C1 C 0 1.518 3.009 4.336 7 M_ZER_00001 C2 C 0 2.518 3.292 3.376 8 M_ZER_00001 O2 O 0 2.979 4.544 3.144 9 M_ZER_00001 C3 C 0 3.065 2.291 2.609 10 M_ZER_00001 C4 C 0 2.584 1.008 2.740 11 M_ZER_00001 O4 O 0 3.072 -0.033 1.978 12 M_ZER_00001 C5 C 0 1.562 0.722 3.583 13 M_ZER_00001 C6 C 0 1.000 1.695 4.437 14 M_ZER_00001 C1P C 0 -0.128 1.332 5.288 15 M_ZER_00001 C2P C 0 -0.428 0.123 5.748 16 M_ZER_00001 C3P C 0 -1.606 -0.219 6.562 17 M_ZER_00001 C4P C 0 -1.294 -1.127 7.762 18 M_ZER_00001 C5P C 0 -0.252 -0.563 8.716 19 M_ZER_00001 C6P C 0 -0.610 0.784 9.254 20 M_ZER_00001 O6P O 0 -1.609 0.923 9.943 21 M_ZER_00001 C7P C 0 0.194 1.945 8.855 22 M_ZER_00001 C8P C 0 -0.345 3.297 9.268 23 M_ZER_00001 H1 H 0 0.779 5.692 7.100 24 M_ZER_00001 H2 H 0 -1.214 5.523 6.015 25 M_ZER_00001 H3 H 0 -1.459 6.001 7.487 26 M_ZER_00001 H4 H 0 -1.741 4.512 7.091 27 M_ZER_00001 H5 H 0 1.398 4.270 8.831 28 M_ZER_00001 H6 H 0 0.276 5.243 9.311 29 M_ZER_00001 H7 H 0 2.599 5.072 3.644 30 M_ZER_00001 H8 H 0 3.751 2.479 2.010 31 M_ZER_00001 H9 H 0 3.684 0.238 1.503 32 M_ZER_00001 H10 H 0 1.220 -0.142 3.599 33 M_ZER_00001 H11 H 0 -0.699 2.023 5.534 34 M_ZER_00001 H12 H 0 0.158 -0.570 5.537 35 M_ZER_00001 H13 H 0 -2.008 0.603 6.888 36 M_ZER_00001 H14 H 0 -2.259 -0.661 5.997 37 M_ZER_00001 H15 H 0 -2.114 -1.285 8.255 38 M_ZER_00001 H16 H 0 -0.981 -1.984 7.430 39 M_ZER_00001 H17 H 0 0.598 -0.501 8.252 40 M_ZER_00001 H18 H 0 -0.140 -1.177 9.458 41 M_ZER_00001 H19 H 0 1.082 1.844 9.231 42 M_ZER_00001 H20 H 0 0.285 1.937 7.890 43 M_ZER_00001 H21 H 0 -1.259 3.377 8.956 44 M_ZER_00001 H22 H 0 -0.361 3.342 10.237 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZER_00001 C4P C3P SING 1 M_ZER_00001 C4P C5P SING 2 M_ZER_00001 C3P C2P SING 3 M_ZER_00001 C2P C1P DOUB 4 M_ZER_00001 C5P C6P SING 5 M_ZER_00001 O6P C6P DOUB 6 M_ZER_00001 C6P C7P SING 7 M_ZER_00001 O4 C4 SING 8 M_ZER_00001 C5 C4 DOUB 9 M_ZER_00001 C5 C6 SING 10 M_ZER_00001 C1P C6 SING 11 M_ZER_00001 C4 C3 SING 12 M_ZER_00001 C6 C1 DOUB 13 M_ZER_00001 C7P C8P SING 14 M_ZER_00001 C8P C9P SING 15 M_ZER_00001 C3 C2 DOUB 16 M_ZER_00001 C1 C2 SING 17 M_ZER_00001 C1 C12 SING 18 M_ZER_00001 O10 C12 SING 19 M_ZER_00001 O10 C10 SING 20 M_ZER_00001 C2 O2 SING 21 M_ZER_00001 C12 O12 DOUB 22 M_ZER_00001 C9P C10 SING 23 M_ZER_00001 C10 C11 SING 24 M_ZER_00001 C10 H1 SING 25 M_ZER_00001 C11 H2 SING 26 M_ZER_00001 C11 H3 SING 27 M_ZER_00001 C11 H4 SING 28 M_ZER_00001 C9P H5 SING 29 M_ZER_00001 C9P H6 SING 30 M_ZER_00001 O2 H7 SING 31 M_ZER_00001 C3 H8 SING 32 M_ZER_00001 O4 H9 SING 33 M_ZER_00001 C5 H10 SING 34 M_ZER_00001 C1P H11 SING 35 M_ZER_00001 C2P H12 SING 36 M_ZER_00001 C3P H13 SING 37 M_ZER_00001 C3P H14 SING 38 M_ZER_00001 C4P H15 SING 39 M_ZER_00001 C4P H16 SING 40 M_ZER_00001 C5P H17 SING 41 M_ZER_00001 C5P H18 SING 42 M_ZER_00001 C7P H19 SING 43 M_ZER_00001 C7P H20 SING 44 M_ZER_00001 C8P H21 SING 45 M_ZER_00001 C8P H22 SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZER_00001 SMILES 'CC1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)O1)O)O' M_ZER_00001 SMILES_CANONICAL 'C[C@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O' M_ZER_00001 InChI ;InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 ; M_ZER_00001 InChIKey MBMQEIFVQACCCH-QBODLPLBSA-N # _pdbx_chem_comp_model_audit.model_id M_ZER_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZGC_00001 # _pdbx_chem_comp_model.id M_ZGC_00001 _pdbx_chem_comp_model.comp_id ZGC # _pdbx_chem_comp_model_reference.model_id M_ZGC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code YABKAP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZGC_00001 experiment_temperature 293.0 M_ZGC_00001 publication_doi 10.1016/j.cplett.2010.12.002 M_ZGC_00001 r_factor 4.76 M_ZGC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZGC_00001 C1 C 0 7.362 5.700 8.771 1 M_ZGC_00001 O1 O 0 6.463 6.634 9.353 2 M_ZGC_00001 C2 C 0 5.166 6.624 8.911 3 M_ZGC_00001 O2 O 0 -0.751 8.357 4.865 4 M_ZGC_00001 C3 C 0 4.769 5.738 7.931 5 M_ZGC_00001 O3 O 0 -1.455 6.976 6.439 6 M_ZGC_00001 C4 C 0 3.459 5.738 7.493 7 M_ZGC_00001 C5 C 0 4.247 7.500 9.449 8 M_ZGC_00001 C6 C 0 2.941 7.487 9.003 9 M_ZGC_00001 C7 C 0 2.529 6.608 8.022 10 M_ZGC_00001 C8 C 0 1.098 6.606 7.542 11 M_ZGC_00001 C9 C 0 0.843 7.629 6.432 12 M_ZGC_00001 C10 C 0 -0.548 7.560 5.872 13 M_ZGC_00001 H1 H 0 7.417 5.861 7.856 14 M_ZGC_00001 H1A H 0 8.205 5.799 9.153 15 M_ZGC_00001 H1B H 0 7.060 4.830 8.913 16 M_ZGC_00001 HO2 H 0 -1.519 8.252 4.592 17 M_ZGC_00001 H3 H 0 5.375 5.130 7.574 18 M_ZGC_00001 H4 H 0 3.194 5.134 6.838 19 M_ZGC_00001 H5 H 0 4.508 8.093 10.116 20 M_ZGC_00001 H6 H 0 2.332 8.086 9.370 21 M_ZGC_00001 H8 H 0 0.893 5.760 7.217 22 M_ZGC_00001 H8A H 0 0.540 6.805 8.260 23 M_ZGC_00001 H9 H 0 0.965 8.483 6.781 24 M_ZGC_00001 H9A H 0 1.458 7.484 5.749 25 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZGC_00001 O1 C1 SING 1 M_ZGC_00001 C1 H1 SING 2 M_ZGC_00001 C1 H1A SING 3 M_ZGC_00001 C1 H1B SING 4 M_ZGC_00001 C2 O1 SING 5 M_ZGC_00001 C3 C2 DOUB 6 M_ZGC_00001 C2 C5 SING 7 M_ZGC_00001 O2 C10 SING 8 M_ZGC_00001 O2 HO2 SING 9 M_ZGC_00001 C4 C3 SING 10 M_ZGC_00001 C3 H3 SING 11 M_ZGC_00001 O3 C10 DOUB 12 M_ZGC_00001 C4 C7 DOUB 13 M_ZGC_00001 C4 H4 SING 14 M_ZGC_00001 C6 C5 DOUB 15 M_ZGC_00001 C5 H5 SING 16 M_ZGC_00001 C7 C6 SING 17 M_ZGC_00001 C6 H6 SING 18 M_ZGC_00001 C8 C7 SING 19 M_ZGC_00001 C9 C8 SING 20 M_ZGC_00001 C8 H8 SING 21 M_ZGC_00001 C8 H8A SING 22 M_ZGC_00001 C10 C9 SING 23 M_ZGC_00001 C9 H9 SING 24 M_ZGC_00001 C9 H9A SING 25 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZGC_00001 SMILES 'COc1ccc(cc1)CCC(=O)O' M_ZGC_00001 SMILES_CANONICAL 'COc1ccc(cc1)CCC(=O)O' M_ZGC_00001 InChI ;InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) ; M_ZGC_00001 InChIKey FIUFLISGGHNPSM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZGC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZHZ_00001 # _pdbx_chem_comp_model.id M_ZHZ_00001 _pdbx_chem_comp_model.comp_id ZHZ # _pdbx_chem_comp_model_reference.model_id M_ZHZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LUFKIG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZHZ_00001 experiment_temperature 150.0 M_ZHZ_00001 publication_doi 10.1021/ic0256720 M_ZHZ_00001 r_factor 4.93 M_ZHZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZHZ_00001 O2 O 0 13.872 -1.528 8.890 1 M_ZHZ_00001 CA C 0 13.459 -1.419 10.050 2 M_ZHZ_00001 N2 N 0 13.892 -2.191 11.028 3 M_ZHZ_00001 CB C 0 12.417 -0.380 10.406 4 M_ZHZ_00001 CG C 0 11.404 -0.193 9.308 5 M_ZHZ_00001 CD2 C 0 10.395 -1.131 9.115 6 M_ZHZ_00001 CE2 C 0 9.450 -0.981 8.104 7 M_ZHZ_00001 CZ C 0 9.498 0.127 7.274 8 M_ZHZ_00001 O1 O 0 8.508 0.212 6.326 9 M_ZHZ_00001 CF1 C 0 8.525 1.355 5.469 10 M_ZHZ_00001 CE1 C 0 10.510 1.066 7.435 11 M_ZHZ_00001 CD1 C 0 11.448 0.895 8.449 12 M_ZHZ_00001 HN21 H 0 13.588 -2.107 11.845 13 M_ZHZ_00001 HN22 H 0 14.557 -2.796 10.880 14 M_ZHZ_00001 HB1 H 0 12.867 0.484 10.585 15 M_ZHZ_00001 HB2 H 0 11.951 -0.657 11.235 16 M_ZHZ_00001 HD2 H 0 10.349 -1.890 9.686 17 M_ZHZ_00001 HE2 H 0 8.775 -1.637 7.983 18 M_ZHZ_00001 HF11 H 0 9.382 1.396 4.996 19 M_ZHZ_00001 HF12 H 0 7.795 1.287 4.819 20 M_ZHZ_00001 HF13 H 0 8.409 2.167 6.005 21 M_ZHZ_00001 HE1 H 0 10.560 1.820 6.860 22 M_ZHZ_00001 HD1 H 0 12.137 1.540 8.555 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZHZ_00001 O2 CA DOUB 1 M_ZHZ_00001 CA N2 SING 2 M_ZHZ_00001 CA CB SING 3 M_ZHZ_00001 N2 HN21 SING 4 M_ZHZ_00001 N2 HN22 SING 5 M_ZHZ_00001 CB CG SING 6 M_ZHZ_00001 CB HB1 SING 7 M_ZHZ_00001 CB HB2 SING 8 M_ZHZ_00001 CG CD2 DOUB 9 M_ZHZ_00001 CG CD1 SING 10 M_ZHZ_00001 CD2 CE2 SING 11 M_ZHZ_00001 CD2 HD2 SING 12 M_ZHZ_00001 CE2 CZ DOUB 13 M_ZHZ_00001 CE2 HE2 SING 14 M_ZHZ_00001 CZ O1 SING 15 M_ZHZ_00001 CZ CE1 SING 16 M_ZHZ_00001 O1 CF1 SING 17 M_ZHZ_00001 CF1 HF11 SING 18 M_ZHZ_00001 CF1 HF12 SING 19 M_ZHZ_00001 CF1 HF13 SING 20 M_ZHZ_00001 CE1 CD1 DOUB 21 M_ZHZ_00001 CE1 HE1 SING 22 M_ZHZ_00001 CD1 HD1 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZHZ_00001 SMILES 'COc1ccc(cc1)CC(=O)N' M_ZHZ_00001 SMILES_CANONICAL 'COc1ccc(cc1)CC(=O)N' M_ZHZ_00001 InChI 'InChI=1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)' M_ZHZ_00001 InChIKey OLKQIWCQICCYQS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZHZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZIP_00001 # _pdbx_chem_comp_model.id M_ZIP_00001 _pdbx_chem_comp_model.comp_id ZIP # _pdbx_chem_comp_model_reference.model_id M_ZIP_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XACJIV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZIP_00001 experiment_temperature 298.0 M_ZIP_00001 publication_doi None M_ZIP_00001 r_factor 13.08 M_ZIP_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZIP_00001 C14 C 0 1.716 -4.896 7.945 1 M_ZIP_00001 C13 C 0 1.027 -3.594 8.101 2 M_ZIP_00001 C15 C 0 1.416 -2.513 7.148 3 M_ZIP_00001 C12 C 0 0.154 -3.392 9.074 4 M_ZIP_00001 C11 C 0 -0.533 -2.140 9.420 5 M_ZIP_00001 N10 N 0 -0.155 -1.696 10.725 6 M_ZIP_00001 C6 C 0 0.820 -0.831 10.950 7 M_ZIP_00001 C5 C 0 1.197 -0.430 12.197 8 M_ZIP_00001 N9 N 0 0.726 -0.797 13.432 9 M_ZIP_00001 C4 C 0 2.223 0.457 12.321 10 M_ZIP_00001 N7 N 0 2.409 0.682 13.616 11 M_ZIP_00001 C8 C 0 1.458 -0.086 14.216 12 M_ZIP_00001 N3 N 0 2.913 1.058 11.309 13 M_ZIP_00001 C2 C 0 2.465 0.598 10.178 14 M_ZIP_00001 N1 N 0 1.504 -0.277 9.918 15 M_ZIP_00001 H141 H 0 1.543 -5.444 8.713 16 M_ZIP_00001 H142 H 0 2.661 -4.750 7.861 17 M_ZIP_00001 H143 H 0 1.390 -5.338 7.157 18 M_ZIP_00001 H151 H 0 1.249 -1.657 7.548 19 M_ZIP_00001 H152 H 0 2.350 -2.592 6.939 20 M_ZIP_00001 H153 H 0 0.901 -2.596 6.342 21 M_ZIP_00001 H12 H 0 -0.048 -4.130 9.601 22 M_ZIP_00001 H111 H 0 -1.492 -2.280 9.391 23 M_ZIP_00001 H112 H 0 -0.309 -1.458 8.769 24 M_ZIP_00001 H10 H 0 -0.585 -2.007 11.402 25 M_ZIP_00001 H7 H 0 2.993 1.192 13.987 26 M_ZIP_00001 H8 H 0 1.344 -0.095 15.139 27 M_ZIP_00001 H2 H 0 2.890 0.941 9.426 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZIP_00001 C14 C13 SING 1 M_ZIP_00001 C14 H141 SING 2 M_ZIP_00001 C14 H142 SING 3 M_ZIP_00001 C14 H143 SING 4 M_ZIP_00001 C13 C15 SING 5 M_ZIP_00001 C13 C12 DOUB 6 M_ZIP_00001 C15 H151 SING 7 M_ZIP_00001 C15 H152 SING 8 M_ZIP_00001 C15 H153 SING 9 M_ZIP_00001 C12 C11 SING 10 M_ZIP_00001 C12 H12 SING 11 M_ZIP_00001 C11 N10 SING 12 M_ZIP_00001 C11 H111 SING 13 M_ZIP_00001 C11 H112 SING 14 M_ZIP_00001 N10 C6 SING 15 M_ZIP_00001 N10 H10 SING 16 M_ZIP_00001 C6 C5 DOUB 17 M_ZIP_00001 C6 N1 SING 18 M_ZIP_00001 C5 N9 SING 19 M_ZIP_00001 C5 C4 SING 20 M_ZIP_00001 N9 C8 DOUB 21 M_ZIP_00001 C4 N7 SING 22 M_ZIP_00001 C4 N3 DOUB 23 M_ZIP_00001 N7 C8 SING 24 M_ZIP_00001 N7 H7 SING 25 M_ZIP_00001 C8 H8 SING 26 M_ZIP_00001 N3 C2 SING 27 M_ZIP_00001 C2 N1 DOUB 28 M_ZIP_00001 C2 H2 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZIP_00001 SMILES 'CC(=CCNc1c2c([nH]cn2)ncn1)C' M_ZIP_00001 SMILES_CANONICAL 'CC(=CCNc1c2c([nH]cn2)ncn1)C' M_ZIP_00001 InChI ;InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) ; M_ZIP_00001 InChIKey HYVABZIGRDEKCD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZIP_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZK5_00001 # _pdbx_chem_comp_model.id M_ZK5_00001 _pdbx_chem_comp_model.comp_id ZK5 # _pdbx_chem_comp_model_reference.model_id M_ZK5_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FPRTOD10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZK5_00001 experiment_temperature 295.0 M_ZK5_00001 publication_doi 10.1107/S0567740872007381 M_ZK5_00001 r_factor 4.6 M_ZK5_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZK5_00001 C2 C 0 -1.992 1.680 3.612 1 M_ZK5_00001 C3 C 0 -2.803 1.272 2.432 2 M_ZK5_00001 C4 C 0 -2.418 1.857 1.140 3 M_ZK5_00001 C5 C 0 -1.605 2.916 1.049 4 M_ZK5_00001 C6 C 0 -1.119 3.399 -0.280 5 M_ZK5_00001 C7 C 0 -1.321 4.915 -0.473 6 M_ZK5_00001 C1 C 0 -1.730 3.184 3.559 7 M_ZK5_00001 C8 C 0 -0.853 5.753 0.725 8 M_ZK5_00001 C9 C 0 -1.394 5.174 2.043 9 M_ZK5_00001 C10 C 0 -1.059 3.661 2.257 10 M_ZK5_00001 C11 C 0 -1.153 6.073 3.275 11 M_ZK5_00001 C12 C 0 -1.538 7.544 3.019 12 M_ZK5_00001 C13 C 0 -0.941 8.116 1.733 13 M_ZK5_00001 C14 C 0 -1.349 7.190 0.565 14 M_ZK5_00001 C15 C 0 -0.955 7.980 -0.678 15 M_ZK5_00001 C16 C 0 -1.228 9.456 -0.295 16 M_ZK5_00001 C17 C 0 -1.567 9.463 1.224 17 M_ZK5_00001 C18 C 0 0.577 8.296 1.839 18 M_ZK5_00001 C19 C 0 0.469 3.362 2.313 19 M_ZK5_00001 C20 C 0 -0.999 10.678 1.970 20 M_ZK5_00001 C21 C 0 -1.701 11.100 3.233 21 M_ZK5_00001 F9 F 0 -2.827 5.198 1.907 22 M_ZK5_00001 O1 O 0 -3.720 0.458 2.508 23 M_ZK5_00001 O2 O 0 0.202 5.912 3.662 24 M_ZK5_00001 O3 O 0 -2.974 9.408 1.464 25 M_ZK5_00001 O4 O 0 -0.016 11.266 1.589 26 M_ZK5_00001 O5 O 0 -1.019 12.167 3.884 27 M_ZK5_00001 H2C1 H 0 -1.140 1.115 3.609 28 M_ZK5_00001 H2C2 H 0 -2.492 1.447 4.337 29 M_ZK5_00001 H4 H 0 -2.754 1.329 0.306 30 M_ZK5_00001 H6C1 H 0 -0.081 3.250 -0.345 31 M_ZK5_00001 H6C2 H 0 -1.564 2.918 -0.996 32 M_ZK5_00001 H7C1 H 0 -2.330 5.006 -0.697 33 M_ZK5_00001 H7C2 H 0 -0.736 5.148 -1.195 34 M_ZK5_00001 H1C1 H 0 -2.603 3.606 3.701 35 M_ZK5_00001 H1C2 H 0 -1.089 3.511 4.268 36 M_ZK5_00001 H8 H 0 0.202 5.765 0.774 37 M_ZK5_00001 H11 H 0 -1.765 5.860 3.954 38 M_ZK5_00001 H121 H 0 -1.190 8.042 3.770 39 M_ZK5_00001 H122 H 0 -2.482 7.615 2.943 40 M_ZK5_00001 H14 H 0 -2.340 7.235 0.621 41 M_ZK5_00001 H151 H 0 0.030 7.852 -0.881 42 M_ZK5_00001 H152 H 0 -1.422 7.829 -1.594 43 M_ZK5_00001 H161 H 0 -2.129 9.845 -0.843 44 M_ZK5_00001 H162 H 0 -0.434 10.106 -0.437 45 M_ZK5_00001 H181 H 0 1.019 8.730 0.965 46 M_ZK5_00001 H182 H 0 0.858 8.825 2.697 47 M_ZK5_00001 H183 H 0 1.049 7.473 1.893 48 M_ZK5_00001 H191 H 0 0.656 2.444 2.322 49 M_ZK5_00001 H192 H 0 0.898 3.748 1.579 50 M_ZK5_00001 H193 H 0 0.736 3.653 3.333 51 M_ZK5_00001 H211 H 0 -2.683 11.292 2.935 52 M_ZK5_00001 H212 H 0 -1.503 10.414 3.847 53 M_ZK5_00001 H2 H 0 0.858 6.192 3.364 54 M_ZK5_00001 H3 H 0 -3.763 9.987 1.333 55 M_ZK5_00001 H5 H 0 -0.121 11.885 4.330 56 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZK5_00001 C2 C3 SING 1 M_ZK5_00001 C2 C1 SING 2 M_ZK5_00001 C2 H2C1 SING 3 M_ZK5_00001 C2 H2C2 SING 4 M_ZK5_00001 C3 C4 SING 5 M_ZK5_00001 C3 O1 DOUB 6 M_ZK5_00001 C4 C5 DOUB 7 M_ZK5_00001 C4 H4 SING 8 M_ZK5_00001 C5 C6 SING 9 M_ZK5_00001 C5 C10 SING 10 M_ZK5_00001 C6 C7 SING 11 M_ZK5_00001 C6 H6C1 SING 12 M_ZK5_00001 C6 H6C2 SING 13 M_ZK5_00001 C7 C8 SING 14 M_ZK5_00001 C7 H7C1 SING 15 M_ZK5_00001 C7 H7C2 SING 16 M_ZK5_00001 C1 C10 SING 17 M_ZK5_00001 C1 H1C1 SING 18 M_ZK5_00001 C1 H1C2 SING 19 M_ZK5_00001 C8 C9 SING 20 M_ZK5_00001 C8 C14 SING 21 M_ZK5_00001 C8 H8 SING 22 M_ZK5_00001 C9 C10 SING 23 M_ZK5_00001 C9 C11 SING 24 M_ZK5_00001 C9 F9 SING 25 M_ZK5_00001 C10 C19 SING 26 M_ZK5_00001 C11 C12 SING 27 M_ZK5_00001 C11 O2 SING 28 M_ZK5_00001 C11 H11 SING 29 M_ZK5_00001 C12 C13 SING 30 M_ZK5_00001 C12 H121 SING 31 M_ZK5_00001 C12 H122 SING 32 M_ZK5_00001 C13 C14 SING 33 M_ZK5_00001 C13 C17 SING 34 M_ZK5_00001 C13 C18 SING 35 M_ZK5_00001 C14 C15 SING 36 M_ZK5_00001 C14 H14 SING 37 M_ZK5_00001 C15 C16 SING 38 M_ZK5_00001 C15 H151 SING 39 M_ZK5_00001 C15 H152 SING 40 M_ZK5_00001 C16 C17 SING 41 M_ZK5_00001 C16 H161 SING 42 M_ZK5_00001 C16 H162 SING 43 M_ZK5_00001 C17 C20 SING 44 M_ZK5_00001 C17 O3 SING 45 M_ZK5_00001 C18 H181 SING 46 M_ZK5_00001 C18 H182 SING 47 M_ZK5_00001 C18 H183 SING 48 M_ZK5_00001 C19 H191 SING 49 M_ZK5_00001 C19 H192 SING 50 M_ZK5_00001 C19 H193 SING 51 M_ZK5_00001 C20 C21 SING 52 M_ZK5_00001 C20 O4 DOUB 53 M_ZK5_00001 C21 O5 SING 54 M_ZK5_00001 C21 H211 SING 55 M_ZK5_00001 C21 H212 SING 56 M_ZK5_00001 O2 H2 SING 57 M_ZK5_00001 O3 H3 SING 58 M_ZK5_00001 O5 H5 SING 59 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZK5_00001 SMILES 'CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F' M_ZK5_00001 SMILES_CANONICAL 'C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F' M_ZK5_00001 InChI ;InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 ; M_ZK5_00001 InChIKey AAXVEMMRQDVLJB-BULBTXNYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZK5_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZLD_00001 # _pdbx_chem_comp_model.id M_ZLD_00001 _pdbx_chem_comp_model.comp_id ZLD # _pdbx_chem_comp_model_reference.model_id M_ZLD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TIYQAU01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZLD_00001 experiment_temperature 293.0 M_ZLD_00001 publication_doi 10.1016/j.ijpharm.2007.09.028 M_ZLD_00001 r_factor 4.3 M_ZLD_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZLD_00001 C2 C 0 -1.492 -2.434 -3.468 1 M_ZLD_00001 C5 C 0 -1.015 -2.670 -2.184 2 M_ZLD_00001 C9 C 0 -4.886 -5.876 -3.509 3 M_ZLD_00001 C1 C 0 -0.880 -1.464 -4.239 4 M_ZLD_00001 C3 C 0 0.210 -0.756 -3.752 5 M_ZLD_00001 N4 N 0 -2.624 -3.158 -3.919 6 M_ZLD_00001 C6 C 0 -3.541 -3.806 -2.994 7 M_ZLD_00001 C7 C 0 -2.688 -3.753 -5.155 8 M_ZLD_00001 C8 C 0 -4.514 -4.494 -3.954 9 M_ZLD_00001 O10 O 0 -3.761 -4.569 -5.203 10 M_ZLD_00001 N11 N 0 -5.765 -6.575 -4.420 11 M_ZLD_00001 C12 C 0 -7.097 -6.495 -4.332 12 M_ZLD_00001 C13 C 0 -7.864 -7.284 -5.357 13 M_ZLD_00001 O14 O 0 -7.658 -5.827 -3.480 14 M_ZLD_00001 O15 O 0 -1.954 -3.601 -6.093 15 M_ZLD_00001 C16 C 0 0.045 -1.946 -1.732 16 M_ZLD_00001 C17 C 0 0.702 -0.963 -2.461 17 M_ZLD_00001 F18 F 0 0.507 -2.240 -0.486 18 M_ZLD_00001 N19 N 0 1.800 -0.283 -1.890 19 M_ZLD_00001 C20 C 0 2.677 0.421 -2.814 20 M_ZLD_00001 C21 C 0 3.876 0.928 -2.066 21 M_ZLD_00001 O22 O 0 3.511 1.791 -1.002 22 M_ZLD_00001 C23 C 0 2.658 1.107 -0.096 23 M_ZLD_00001 C24 C 0 1.426 0.605 -0.775 24 M_ZLD_00001 H5 H 0 -1.414 -3.312 -1.642 25 M_ZLD_00001 H9 H 0 -5.317 -5.818 -2.642 26 M_ZLD_00001 H9A H 0 -4.074 -6.396 -3.399 27 M_ZLD_00001 H1 H 0 -1.202 -1.285 -5.093 28 M_ZLD_00001 H3 H 0 0.622 -0.127 -4.299 29 M_ZLD_00001 H6 H 0 -3.996 -3.157 -2.434 30 M_ZLD_00001 H6A H 0 -3.083 -4.449 -2.431 31 M_ZLD_00001 H8 H 0 -5.318 -3.948 -4.073 32 M_ZLD_00001 HN11 H 0 -5.431 -7.133 -5.001 33 M_ZLD_00001 H13 H 0 -8.805 -7.167 -5.212 34 M_ZLD_00001 H13A H 0 -7.640 -8.214 -5.276 35 M_ZLD_00001 H13B H 0 -7.635 -6.973 -6.236 36 M_ZLD_00001 H20 H 0 2.201 1.164 -3.217 37 M_ZLD_00001 H20A H 0 2.960 -0.179 -3.523 38 M_ZLD_00001 H21 H 0 4.457 1.405 -2.679 39 M_ZLD_00001 H21A H 0 4.373 0.174 -1.709 40 M_ZLD_00001 H23 H 0 2.406 1.708 0.623 41 M_ZLD_00001 H23A H 0 3.137 0.359 0.293 42 M_ZLD_00001 H24 H 0 0.909 1.354 -1.111 43 M_ZLD_00001 H24A H 0 0.877 0.119 -0.139 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZLD_00001 C2 C5 DOUB 1 M_ZLD_00001 C2 C1 SING 2 M_ZLD_00001 C2 N4 SING 3 M_ZLD_00001 C5 C16 SING 4 M_ZLD_00001 C9 C8 SING 5 M_ZLD_00001 C9 N11 SING 6 M_ZLD_00001 C1 C3 DOUB 7 M_ZLD_00001 C3 C17 SING 8 M_ZLD_00001 N4 C6 SING 9 M_ZLD_00001 N4 C7 SING 10 M_ZLD_00001 C6 C8 SING 11 M_ZLD_00001 C7 O10 SING 12 M_ZLD_00001 C7 O15 DOUB 13 M_ZLD_00001 C8 O10 SING 14 M_ZLD_00001 N11 C12 SING 15 M_ZLD_00001 C12 C13 SING 16 M_ZLD_00001 C12 O14 DOUB 17 M_ZLD_00001 C16 C17 DOUB 18 M_ZLD_00001 C16 F18 SING 19 M_ZLD_00001 C17 N19 SING 20 M_ZLD_00001 N19 C20 SING 21 M_ZLD_00001 N19 C24 SING 22 M_ZLD_00001 C20 C21 SING 23 M_ZLD_00001 C21 O22 SING 24 M_ZLD_00001 O22 C23 SING 25 M_ZLD_00001 C23 C24 SING 26 M_ZLD_00001 C5 H5 SING 27 M_ZLD_00001 C9 H9 SING 28 M_ZLD_00001 C9 H9A SING 29 M_ZLD_00001 C1 H1 SING 30 M_ZLD_00001 C3 H3 SING 31 M_ZLD_00001 C6 H6 SING 32 M_ZLD_00001 C6 H6A SING 33 M_ZLD_00001 C8 H8 SING 34 M_ZLD_00001 N11 HN11 SING 35 M_ZLD_00001 C13 H13 SING 36 M_ZLD_00001 C13 H13A SING 37 M_ZLD_00001 C13 H13B SING 38 M_ZLD_00001 C20 H20 SING 39 M_ZLD_00001 C20 H20A SING 40 M_ZLD_00001 C21 H21 SING 41 M_ZLD_00001 C21 H21A SING 42 M_ZLD_00001 C23 H23 SING 43 M_ZLD_00001 C23 H23A SING 44 M_ZLD_00001 C24 H24 SING 45 M_ZLD_00001 C24 H24A SING 46 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZLD_00001 SMILES 'CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCOCC3' M_ZLD_00001 SMILES_CANONICAL 'CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCOCC3' M_ZLD_00001 InChI ;InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 ; M_ZLD_00001 InChIKey TYZROVQLWOKYKF-ZDUSSCGKSA-N # _pdbx_chem_comp_model_audit.model_id M_ZLD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZMA_00001 # _pdbx_chem_comp_model.id M_ZMA_00001 _pdbx_chem_comp_model.comp_id ZMA # _pdbx_chem_comp_model_reference.model_id M_ZMA_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIZKAS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZMA_00001 experiment_temperature 130.0 M_ZMA_00001 publication_doi 10.1007/s11224-012-0151-7 M_ZMA_00001 r_factor 5.39 M_ZMA_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZMA_00001 C1 C 0 9.330 0.142 13.701 1 M_ZMA_00001 C2 C 0 9.511 0.398 15.045 2 M_ZMA_00001 C3 C 0 8.549 1.101 15.761 3 M_ZMA_00001 O4 O 0 8.776 1.296 17.085 4 M_ZMA_00001 C5 C 0 7.412 1.560 15.104 5 M_ZMA_00001 C6 C 0 7.249 1.296 13.752 6 M_ZMA_00001 C7 C 0 8.181 0.575 13.020 7 M_ZMA_00001 C8 C 0 7.987 0.227 11.569 8 M_ZMA_00001 C9 C 0 8.960 0.928 10.639 9 M_ZMA_00001 N10 N 0 9.080 0.243 9.368 10 M_ZMA_00001 C11 C 0 8.317 0.483 8.304 11 M_ZMA_00001 N12 N 0 7.364 1.430 8.409 12 M_ZMA_00001 N13 N 0 8.595 -0.280 7.209 13 M_ZMA_00001 C14 C 0 7.894 -0.065 6.110 14 M_ZMA_00001 N15 N 0 8.091 -0.724 4.987 15 M_ZMA_00001 N16 N 0 6.915 0.891 6.153 16 M_ZMA_00001 N17 N 0 6.080 1.280 5.129 17 M_ZMA_00001 C18 C 0 6.670 1.606 7.283 18 M_ZMA_00001 N19 N 0 5.677 2.467 7.037 19 M_ZMA_00001 C20 C 0 5.369 2.215 5.734 20 M_ZMA_00001 C21 C 0 4.285 2.905 5.053 21 M_ZMA_00001 C22 C 0 3.361 3.792 5.457 22 M_ZMA_00001 C23 C 0 2.507 4.013 4.337 23 M_ZMA_00001 C24 C 0 2.980 3.266 3.345 24 M_ZMA_00001 O25 O 0 4.082 2.566 3.747 25 M_ZMA_00001 H1 H 0 9.983 -0.329 13.236 26 M_ZMA_00001 H2 H 0 10.281 0.100 15.474 27 M_ZMA_00001 HO4 H 0 8.139 1.784 17.497 28 M_ZMA_00001 H5 H 0 6.766 2.041 15.568 29 M_ZMA_00001 H6 H 0 6.489 1.612 13.321 30 M_ZMA_00001 H8 H 0 8.085 -0.732 11.462 31 M_ZMA_00001 H8A H 0 7.081 0.462 11.311 32 M_ZMA_00001 H9 H 0 9.832 0.971 11.062 33 M_ZMA_00001 H9A H 0 8.657 1.837 10.486 34 M_ZMA_00001 HN10 H 0 9.695 -0.373 9.310 35 M_ZMA_00001 HN15 H 0 7.583 -0.555 4.364 36 M_ZMA_00001 HN1A H 0 8.715 -1.332 4.909 37 M_ZMA_00001 H22 H 0 3.292 4.183 6.299 38 M_ZMA_00001 H23 H 0 1.763 4.572 4.306 39 M_ZMA_00001 H24 H 0 2.609 3.226 2.492 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZMA_00001 C7 C1 DOUB 1 M_ZMA_00001 C1 C2 SING 2 M_ZMA_00001 C1 H1 SING 3 M_ZMA_00001 C2 C3 DOUB 4 M_ZMA_00001 C2 H2 SING 5 M_ZMA_00001 C5 C3 SING 6 M_ZMA_00001 C3 O4 SING 7 M_ZMA_00001 O4 HO4 SING 8 M_ZMA_00001 C6 C5 DOUB 9 M_ZMA_00001 C5 H5 SING 10 M_ZMA_00001 C7 C6 SING 11 M_ZMA_00001 C6 H6 SING 12 M_ZMA_00001 C8 C7 SING 13 M_ZMA_00001 C9 C8 SING 14 M_ZMA_00001 C8 H8 SING 15 M_ZMA_00001 C8 H8A SING 16 M_ZMA_00001 N10 C9 SING 17 M_ZMA_00001 C9 H9 SING 18 M_ZMA_00001 C9 H9A SING 19 M_ZMA_00001 C11 N10 SING 20 M_ZMA_00001 N10 HN10 SING 21 M_ZMA_00001 N12 C11 DOUB 22 M_ZMA_00001 C11 N13 SING 23 M_ZMA_00001 C18 N12 SING 24 M_ZMA_00001 C14 N13 DOUB 25 M_ZMA_00001 N16 C14 SING 26 M_ZMA_00001 C14 N15 SING 27 M_ZMA_00001 N15 HN15 SING 28 M_ZMA_00001 N15 HN1A SING 29 M_ZMA_00001 N17 N16 SING 30 M_ZMA_00001 C18 N16 SING 31 M_ZMA_00001 C20 N17 DOUB 32 M_ZMA_00001 N19 C18 DOUB 33 M_ZMA_00001 C20 N19 SING 34 M_ZMA_00001 C21 C20 SING 35 M_ZMA_00001 C22 C21 DOUB 36 M_ZMA_00001 O25 C21 SING 37 M_ZMA_00001 C23 C22 SING 38 M_ZMA_00001 C22 H22 SING 39 M_ZMA_00001 C23 C24 DOUB 40 M_ZMA_00001 C23 H23 SING 41 M_ZMA_00001 C24 O25 SING 42 M_ZMA_00001 C24 H24 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZMA_00001 SMILES 'c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O' M_ZMA_00001 SMILES_CANONICAL 'c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O' M_ZMA_00001 InChI ;InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) ; M_ZMA_00001 InChIKey PWTBZOIUWZOPFT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZMA_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZON_00001 # _pdbx_chem_comp_model.id M_ZON_00001 _pdbx_chem_comp_model.comp_id ZON # _pdbx_chem_comp_model_reference.model_id M_ZON_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VUXPUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZON_00001 experiment_temperature 295.0 M_ZON_00001 publication_doi 10.1107/S0108270188008704 M_ZON_00001 r_factor 4.0 M_ZON_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZON_00001 NAA N 0 1.970 3.610 5.023 1 M_ZON_00001 OAB O 0 0.322 5.235 4.263 2 M_ZON_00001 OAC O 0 1.149 3.509 2.715 3 M_ZON_00001 CAD C 0 1.638 6.168 -1.990 4 M_ZON_00001 CAE C 0 2.141 4.980 -1.407 5 M_ZON_00001 CAF C 0 1.398 7.284 -1.253 6 M_ZON_00001 CAG C 0 2.378 4.882 -0.060 7 M_ZON_00001 CAH C 0 2.683 5.546 3.229 8 M_ZON_00001 NAI N 0 1.873 7.617 2.292 9 M_ZON_00001 OAJ O 0 1.498 8.161 1.044 10 M_ZON_00001 CAK C 0 2.236 6.385 2.092 11 M_ZON_00001 CAL C 0 1.660 7.181 0.107 12 M_ZON_00001 CAM C 0 2.127 6.032 0.708 13 M_ZON_00001 SAN S 0 1.408 4.432 3.773 14 M_ZON_00001 HNAA H 0 2.488 3.031 4.757 15 M_ZON_00001 HNAB H 0 2.259 4.127 5.734 16 M_ZON_00001 HAD H 0 1.436 6.191 -3.051 17 M_ZON_00001 HAE H 0 2.342 4.135 -2.049 18 M_ZON_00001 HAF H 0 1.034 8.199 -1.698 19 M_ZON_00001 HAG H 0 2.728 3.962 0.382 20 M_ZON_00001 HAH H 0 3.562 4.969 2.921 21 M_ZON_00001 HAHA H 0 2.978 6.195 4.048 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZON_00001 NAA SAN SING 1 M_ZON_00001 OAB SAN DOUB 2 M_ZON_00001 OAC SAN DOUB 3 M_ZON_00001 CAD CAE DOUB 4 M_ZON_00001 CAD CAF SING 5 M_ZON_00001 CAE CAG SING 6 M_ZON_00001 CAF CAL DOUB 7 M_ZON_00001 CAG CAM DOUB 8 M_ZON_00001 CAH CAK SING 9 M_ZON_00001 CAH SAN SING 10 M_ZON_00001 NAI OAJ SING 11 M_ZON_00001 NAI CAK DOUB 12 M_ZON_00001 OAJ CAL SING 13 M_ZON_00001 CAK CAM SING 14 M_ZON_00001 CAL CAM SING 15 M_ZON_00001 NAA HNAA SING 16 M_ZON_00001 NAA HNAB SING 17 M_ZON_00001 CAD HAD SING 18 M_ZON_00001 CAE HAE SING 19 M_ZON_00001 CAF HAF SING 20 M_ZON_00001 CAG HAG SING 21 M_ZON_00001 CAH HAH SING 22 M_ZON_00001 CAH HAHA SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZON_00001 SMILES 'c1ccc2c(c1)c(no2)CS(=O)(=O)N' M_ZON_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(no2)CS(=O)(=O)N' M_ZON_00001 InChI 'InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)' M_ZON_00001 InChIKey UBQNRHZMVUUOMG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZON_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZPC_00001 # _pdbx_chem_comp_model.id M_ZPC_00001 _pdbx_chem_comp_model.comp_id ZPC # _pdbx_chem_comp_model_reference.model_id M_ZPC_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code UCUVET # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZPC_00001 experiment_temperature 123.0 M_ZPC_00001 publication_doi 10.1039/b107075d M_ZPC_00001 r_factor 3.66 M_ZPC_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZPC_00001 C01 C 0 -3.248 -0.041 11.757 1 M_ZPC_00001 N02 N 0 -3.118 -0.241 10.306 2 M_ZPC_00001 C03 C 0 -3.735 0.884 9.582 3 M_ZPC_00001 C04 C 0 -3.580 0.709 8.074 4 M_ZPC_00001 N05 N 0 -2.159 0.567 7.739 5 M_ZPC_00001 C06 C 0 -1.509 -0.533 8.462 6 M_ZPC_00001 C07 C 0 -1.695 -0.333 9.957 7 M_ZPC_00001 C08 C 0 -1.529 1.484 6.993 8 M_ZPC_00001 O09 O 0 -2.000 2.487 6.498 9 M_ZPC_00001 O10 O 0 -0.224 1.095 6.738 10 M_ZPC_00001 C11 C 0 0.743 2.143 6.685 11 M_ZPC_00001 N12 N 0 1.592 2.061 7.885 12 M_ZPC_00001 C13 C 0 2.880 1.620 7.630 13 M_ZPC_00001 O14 O 0 3.759 1.421 8.443 14 M_ZPC_00001 C15 C 0 2.952 1.506 6.138 15 M_ZPC_00001 N16 N 0 4.020 1.149 5.423 16 M_ZPC_00001 C17 C 0 3.795 1.207 4.101 17 M_ZPC_00001 C18 C 0 2.582 1.618 3.547 18 M_ZPC_00001 N19 N 0 1.512 1.946 4.287 19 M_ZPC_00001 C20 C 0 1.738 1.856 5.597 20 M_ZPC_00001 C21 C 0 1.033 2.377 9.146 21 M_ZPC_00001 N22 N 0 -0.187 2.905 9.063 22 M_ZPC_00001 C23 C 0 -0.796 3.248 10.200 23 M_ZPC_00001 C24 C 0 -0.199 3.083 11.434 24 M_ZPC_00001 CL CL 0 -1.017 3.631 12.858 25 M_ZPC_00001 C26 C 0 1.060 2.515 11.516 26 M_ZPC_00001 C27 C 0 1.704 2.150 10.349 27 M_ZPC_00001 H01 H 0 -2.819 0.764 12.072 28 M_ZPC_00001 H01A H 0 -2.850 -0.805 12.292 29 M_ZPC_00001 H01B H 0 -4.204 0.010 11.981 30 M_ZPC_00001 H03 H 0 -3.310 1.758 9.874 31 M_ZPC_00001 H03A H 0 -4.688 0.924 9.791 32 M_ZPC_00001 H04 H 0 -3.933 1.472 7.610 33 M_ZPC_00001 H04A H 0 -4.097 -0.116 7.781 34 M_ZPC_00001 H06 H 0 -0.548 -0.568 8.258 35 M_ZPC_00001 H06A H 0 -1.942 -1.365 8.161 36 M_ZPC_00001 H07 H 0 -1.308 -1.106 10.426 37 M_ZPC_00001 H07A H 0 -1.212 0.515 10.235 38 M_ZPC_00001 H11 H 0 0.331 3.050 6.614 39 M_ZPC_00001 H17 H 0 4.498 0.943 3.529 40 M_ZPC_00001 H18 H 0 2.496 1.692 2.547 41 M_ZPC_00001 H23 H 0 -1.665 3.603 10.084 42 M_ZPC_00001 H26 H 0 1.487 2.381 12.364 43 M_ZPC_00001 H27 H 0 2.534 1.767 10.384 44 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZPC_00001 C01 N02 SING 1 M_ZPC_00001 N02 C03 SING 2 M_ZPC_00001 N02 C07 SING 3 M_ZPC_00001 C03 C04 SING 4 M_ZPC_00001 C04 N05 SING 5 M_ZPC_00001 N05 C06 SING 6 M_ZPC_00001 N05 C08 SING 7 M_ZPC_00001 C06 C07 SING 8 M_ZPC_00001 C08 O09 DOUB 9 M_ZPC_00001 C08 O10 SING 10 M_ZPC_00001 O10 C11 SING 11 M_ZPC_00001 C11 N12 SING 12 M_ZPC_00001 C11 C20 SING 13 M_ZPC_00001 N12 C13 SING 14 M_ZPC_00001 N12 C21 SING 15 M_ZPC_00001 C13 O14 DOUB 16 M_ZPC_00001 C13 C15 SING 17 M_ZPC_00001 C15 N16 DOUB 18 M_ZPC_00001 C15 C20 SING 19 M_ZPC_00001 N16 C17 SING 20 M_ZPC_00001 C17 C18 DOUB 21 M_ZPC_00001 C18 N19 SING 22 M_ZPC_00001 N19 C20 DOUB 23 M_ZPC_00001 C21 N22 DOUB 24 M_ZPC_00001 C21 C27 SING 25 M_ZPC_00001 N22 C23 SING 26 M_ZPC_00001 C23 C24 DOUB 27 M_ZPC_00001 C24 CL SING 28 M_ZPC_00001 C24 C26 SING 29 M_ZPC_00001 C26 C27 DOUB 30 M_ZPC_00001 C01 H01 SING 31 M_ZPC_00001 C01 H01A SING 32 M_ZPC_00001 C01 H01B SING 33 M_ZPC_00001 C03 H03 SING 34 M_ZPC_00001 C03 H03A SING 35 M_ZPC_00001 C04 H04 SING 36 M_ZPC_00001 C04 H04A SING 37 M_ZPC_00001 C06 H06 SING 38 M_ZPC_00001 C06 H06A SING 39 M_ZPC_00001 C07 H07 SING 40 M_ZPC_00001 C07 H07A SING 41 M_ZPC_00001 C11 H11 SING 42 M_ZPC_00001 C17 H17 SING 43 M_ZPC_00001 C18 H18 SING 44 M_ZPC_00001 C23 H23 SING 45 M_ZPC_00001 C26 H26 SING 46 M_ZPC_00001 C27 H27 SING 47 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZPC_00001 SMILES 'CN1CCN(CC1)C(=O)OC2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl' M_ZPC_00001 SMILES_CANONICAL 'CN1CCN(CC1)C(=O)O[C@@H]2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl' M_ZPC_00001 InChI ;InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1 ; M_ZPC_00001 InChIKey GBBSUAFBMRNDJC-MRXNPFEDSA-N # _pdbx_chem_comp_model_audit.model_id M_ZPC_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZST_00001 # _pdbx_chem_comp_model.id M_ZST_00001 _pdbx_chem_comp_model.comp_id ZST # _pdbx_chem_comp_model_reference.model_id M_ZST_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JIGXIG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZST_00001 experiment_temperature 295.0 M_ZST_00001 publication_doi 10.1021/jm00105a018 M_ZST_00001 r_factor 4.2 M_ZST_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZST_00001 C1 C 0 9.459 3.458 2.665 1 M_ZST_00001 O1 O 0 9.964 2.646 3.453 2 M_ZST_00001 C2 C 0 10.178 4.540 2.022 3 M_ZST_00001 C3 C 0 9.486 5.435 1.193 4 M_ZST_00001 C4 C 0 8.070 5.213 1.000 5 M_ZST_00001 C5 C 0 11.550 4.685 2.226 6 M_ZST_00001 C6 C 0 12.223 5.712 1.609 7 M_ZST_00001 C7 C 0 11.545 6.607 0.798 8 M_ZST_00001 C8 C 0 10.196 6.487 0.595 9 M_ZST_00001 N1 N 0 8.133 3.370 2.355 10 M_ZST_00001 N2 N 0 7.423 4.235 1.544 11 M_ZST_00001 C9 C 0 7.290 2.347 2.970 12 M_ZST_00001 C10 C 0 6.572 2.875 4.171 13 M_ZST_00001 C11 C 0 5.960 3.935 6.267 14 M_ZST_00001 C12 C 0 4.907 3.363 5.549 15 M_ZST_00001 C13 C 0 5.718 4.581 7.482 16 M_ZST_00001 C14 C 0 4.434 4.657 7.936 17 M_ZST_00001 C15 C 0 3.390 4.095 7.210 18 M_ZST_00001 C16 C 0 3.606 3.449 6.018 19 M_ZST_00001 N3 N 0 5.295 2.761 4.347 20 M_ZST_00001 S1 S 0 7.442 3.696 5.422 21 M_ZST_00001 C17 C 0 7.225 6.088 0.119 22 M_ZST_00001 C18 C 0 6.670 7.332 0.749 23 M_ZST_00001 O2 O 0 5.867 8.026 0.202 24 M_ZST_00001 O3 O 0 7.161 7.570 1.947 25 M_ZST_00001 C19 C 0 2.001 4.241 7.745 26 M_ZST_00001 F1 F 0 1.522 5.463 7.586 27 M_ZST_00001 F2 F 0 1.144 3.388 7.175 28 M_ZST_00001 F3 F 0 1.902 3.994 9.038 29 M_ZST_00001 H5 H 0 12.019 4.072 2.796 30 M_ZST_00001 H6 H 0 13.170 5.806 1.735 31 M_ZST_00001 H7 H 0 12.029 7.325 0.382 32 M_ZST_00001 H8 H 0 9.738 7.122 0.040 33 M_ZST_00001 H91 H 0 7.846 1.612 3.240 34 M_ZST_00001 H92 H 0 6.647 2.042 2.326 35 M_ZST_00001 H13 H 0 6.441 4.963 7.984 36 M_ZST_00001 H14 H 0 4.251 5.106 8.765 37 M_ZST_00001 H16 H 0 2.878 3.063 5.526 38 M_ZST_00001 H171 H 0 6.484 5.562 -0.194 39 M_ZST_00001 H172 H 0 7.766 6.356 -0.628 40 M_ZST_00001 HO3 H 0 6.864 8.354 2.198 41 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZST_00001 C1 O1 DOUB 1 M_ZST_00001 C1 C2 SING 2 M_ZST_00001 C1 N1 SING 3 M_ZST_00001 C2 C3 DOUB 4 M_ZST_00001 C2 C5 SING 5 M_ZST_00001 C3 C4 SING 6 M_ZST_00001 C3 C8 SING 7 M_ZST_00001 C4 N2 DOUB 8 M_ZST_00001 C4 C17 SING 9 M_ZST_00001 C5 C6 DOUB 10 M_ZST_00001 C5 H5 SING 11 M_ZST_00001 C6 C7 SING 12 M_ZST_00001 C6 H6 SING 13 M_ZST_00001 C7 C8 DOUB 14 M_ZST_00001 C7 H7 SING 15 M_ZST_00001 C8 H8 SING 16 M_ZST_00001 N1 N2 SING 17 M_ZST_00001 N1 C9 SING 18 M_ZST_00001 C9 C10 SING 19 M_ZST_00001 C9 H91 SING 20 M_ZST_00001 C9 H92 SING 21 M_ZST_00001 C10 N3 DOUB 22 M_ZST_00001 C10 S1 SING 23 M_ZST_00001 C11 C12 DOUB 24 M_ZST_00001 C11 C13 SING 25 M_ZST_00001 C11 S1 SING 26 M_ZST_00001 C12 C16 SING 27 M_ZST_00001 C12 N3 SING 28 M_ZST_00001 C13 C14 DOUB 29 M_ZST_00001 C13 H13 SING 30 M_ZST_00001 C14 C15 SING 31 M_ZST_00001 C14 H14 SING 32 M_ZST_00001 C15 C16 DOUB 33 M_ZST_00001 C15 C19 SING 34 M_ZST_00001 C16 H16 SING 35 M_ZST_00001 C17 C18 SING 36 M_ZST_00001 C17 H171 SING 37 M_ZST_00001 C17 H172 SING 38 M_ZST_00001 C18 O2 DOUB 39 M_ZST_00001 C18 O3 SING 40 M_ZST_00001 O3 HO3 SING 41 M_ZST_00001 C19 F1 SING 42 M_ZST_00001 C19 F2 SING 43 M_ZST_00001 C19 F3 SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZST_00001 SMILES 'c1ccc2c(c1)c(nn(c2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O' M_ZST_00001 SMILES_CANONICAL 'c1ccc2c(c1)c(nn(c2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O' M_ZST_00001 InChI ;InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) ; M_ZST_00001 InChIKey BCSVCWVQNOXFGL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZST_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZYR_00001 # _pdbx_chem_comp_model.id M_ZYR_00001 _pdbx_chem_comp_model.comp_id ZYR # _pdbx_chem_comp_model_reference.model_id M_ZYR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEFRAW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZYR_00001 experiment_temperature 295.0 M_ZYR_00001 publication_doi 10.1107/S010827018900867X M_ZYR_00001 r_factor 6.0 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZYR_00001 OAA O 0 -3.550 1.512 5.254 1 M_ZYR_00001 CAL C 0 -2.771 0.958 4.494 2 M_ZYR_00001 CAN C 0 -1.519 1.460 4.015 3 M_ZYR_00001 CAK C 0 -0.875 2.707 4.320 4 M_ZYR_00001 CAF C 0 -1.377 3.765 5.251 5 M_ZYR_00001 CAD C 0 -0.275 4.706 5.682 6 M_ZYR_00001 CAC C 0 0.588 5.146 4.525 7 M_ZYR_00001 CAE C 0 1.272 3.967 3.802 8 M_ZYR_00001 CAJ C 0 0.318 2.826 3.679 9 M_ZYR_00001 SAI S 0 0.691 1.439 2.698 10 M_ZYR_00001 CAM C 0 -0.781 0.661 3.151 11 M_ZYR_00001 NAG N 0 -1.124 -0.577 2.691 12 M_ZYR_00001 CAB C 0 -2.249 -1.000 3.152 13 M_ZYR_00001 NAH N 0 -3.063 -0.311 3.997 14 M_ZYR_00001 HAH H 0 -3.634 -0.555 4.333 15 M_ZYR_00001 HAF1 H 0 -1.727 3.252 6.159 16 M_ZYR_00001 HAF2 H 0 -2.082 4.269 4.739 17 M_ZYR_00001 HAD1 H 0 -0.499 5.432 6.191 18 M_ZYR_00001 HAD2 H 0 0.399 4.038 6.237 19 M_ZYR_00001 HAC1 H 0 1.309 5.828 4.831 20 M_ZYR_00001 HAC2 H 0 1.214 5.736 3.826 21 M_ZYR_00001 HAE1 H 0 1.587 4.289 2.798 22 M_ZYR_00001 HAE2 H 0 2.152 3.647 4.378 23 M_ZYR_00001 HAB H 0 -2.564 -1.890 2.842 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZYR_00001 OAA CAL DOUB 1 M_ZYR_00001 CAL CAN SING 2 M_ZYR_00001 CAL NAH SING 3 M_ZYR_00001 CAN CAK SING 4 M_ZYR_00001 CAN CAM DOUB 5 M_ZYR_00001 CAK CAF SING 6 M_ZYR_00001 CAK CAJ DOUB 7 M_ZYR_00001 CAF CAD SING 8 M_ZYR_00001 CAD CAC SING 9 M_ZYR_00001 CAC CAE SING 10 M_ZYR_00001 CAE CAJ SING 11 M_ZYR_00001 CAJ SAI SING 12 M_ZYR_00001 SAI CAM SING 13 M_ZYR_00001 CAM NAG SING 14 M_ZYR_00001 NAG CAB DOUB 15 M_ZYR_00001 CAB NAH SING 16 M_ZYR_00001 NAH HAH SING 17 M_ZYR_00001 CAF HAF1 SING 18 M_ZYR_00001 CAF HAF2 SING 19 M_ZYR_00001 CAD HAD1 SING 20 M_ZYR_00001 CAD HAD2 SING 21 M_ZYR_00001 CAC HAC1 SING 22 M_ZYR_00001 CAC HAC2 SING 23 M_ZYR_00001 CAE HAE1 SING 24 M_ZYR_00001 CAE HAE2 SING 25 M_ZYR_00001 CAB HAB SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZYR_00001 SMILES 'c1[nH]c(=O)c2c3c(sc2n1)CCCC3' M_ZYR_00001 SMILES_CANONICAL 'c1[nH]c(=O)c2c3c(sc2n1)CCCC3' M_ZYR_00001 InChI ;InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13) ; M_ZYR_00001 InChIKey NMMOEJUJKIXUQZ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZYR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZZ8_00001 # _pdbx_chem_comp_model.id M_ZZ8_00001 _pdbx_chem_comp_model.comp_id ZZ8 # _pdbx_chem_comp_model_reference.model_id M_ZZ8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ACANAC11 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZZ8_00001 experiment_temperature 100.0 M_ZZ8_00001 publication_doi None M_ZZ8_00001 r_factor 2.96 M_ZZ8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZZ8_00001 O21 O 0 3.606 2.634 -3.559 1 M_ZZ8_00001 C8 C 0 4.226 2.373 -2.522 2 M_ZZ8_00001 C11 C 0 5.722 2.511 -2.436 3 M_ZZ8_00001 N7 N 0 3.628 1.943 -1.386 4 M_ZZ8_00001 C6 C 0 2.260 1.847 -1.082 5 M_ZZ8_00001 C1 C 0 1.250 2.132 -2.010 6 M_ZZ8_00001 C2 C 0 -0.083 2.086 -1.630 7 M_ZZ8_00001 C3 C 0 -0.451 1.771 -0.333 8 M_ZZ8_00001 C4 C 0 0.541 1.464 0.587 9 M_ZZ8_00001 C5 C 0 1.891 1.482 0.237 10 M_ZZ8_00001 C10 C 0 2.907 1.091 1.262 11 M_ZZ8_00001 O12 O 0 4.110 1.129 1.091 12 M_ZZ8_00001 O13 O 0 2.353 0.690 2.392 13 M_ZZ8_00001 H111 H 0 6.105 1.977 -3.186 14 M_ZZ8_00001 H112 H 0 5.916 3.407 -2.614 15 M_ZZ8_00001 H113 H 0 6.060 2.208 -1.566 16 M_ZZ8_00001 H7 H 0 4.130 1.810 -0.741 17 M_ZZ8_00001 H1 H 0 1.459 2.366 -2.889 18 M_ZZ8_00001 H2 H 0 -0.759 2.293 -2.293 19 M_ZZ8_00001 H3 H 0 -1.396 1.693 -0.102 20 M_ZZ8_00001 H4 H 0 0.333 1.230 1.463 21 M_ZZ8_00001 H13 H 0 2.938 0.505 2.985 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZZ8_00001 O21 C8 DOUB 1 M_ZZ8_00001 C8 C11 SING 2 M_ZZ8_00001 C8 N7 SING 3 M_ZZ8_00001 N7 C6 SING 4 M_ZZ8_00001 C6 C1 SING 5 M_ZZ8_00001 C6 C5 DOUB 6 M_ZZ8_00001 C1 C2 DOUB 7 M_ZZ8_00001 C2 C3 SING 8 M_ZZ8_00001 C3 C4 DOUB 9 M_ZZ8_00001 C4 C5 SING 10 M_ZZ8_00001 C5 C10 SING 11 M_ZZ8_00001 C10 O12 DOUB 12 M_ZZ8_00001 C10 O13 SING 13 M_ZZ8_00001 C11 H111 SING 14 M_ZZ8_00001 C11 H112 SING 15 M_ZZ8_00001 C11 H113 SING 16 M_ZZ8_00001 N7 H7 SING 17 M_ZZ8_00001 C1 H1 SING 18 M_ZZ8_00001 C2 H2 SING 19 M_ZZ8_00001 C3 H3 SING 20 M_ZZ8_00001 C4 H4 SING 21 M_ZZ8_00001 O13 H13 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZZ8_00001 SMILES 'CC(=O)Nc1ccccc1C(=O)O' M_ZZ8_00001 SMILES_CANONICAL 'CC(=O)Nc1ccccc1C(=O)O' M_ZZ8_00001 InChI 'InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)' M_ZZ8_00001 InChIKey QSACCXVHEVWNMX-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZZ8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZZS_00001 # _pdbx_chem_comp_model.id M_ZZS_00001 _pdbx_chem_comp_model.comp_id ZZS # _pdbx_chem_comp_model_reference.model_id M_ZZS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RIHDIW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZZS_00001 experiment_temperature 298.0 M_ZZS_00001 publication_doi 10.1107/S1600536807027407 M_ZZS_00001 r_factor 4.22 M_ZZS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZZS_00001 NAA N 0 4.230 0.806 13.585 1 M_ZZS_00001 CAG C 0 4.840 0.635 12.414 2 M_ZZS_00001 NAF N 0 6.108 1.047 12.303 3 M_ZZS_00001 NAD N 0 4.128 0.049 11.415 4 M_ZZS_00001 CAC C 0 4.826 -0.130 10.302 5 M_ZZS_00001 NAE N 0 6.092 0.197 10.069 6 M_ZZS_00001 CAH C 0 6.698 0.801 11.125 7 M_ZZS_00001 NAB N 0 7.964 1.194 10.981 8 M_ZZS_00001 HAA1 H 0 4.683 1.108 14.238 9 M_ZZS_00001 HAA2 H 0 3.390 0.535 13.717 10 M_ZZS_00001 HAC H 0 4.383 -0.561 9.553 11 M_ZZS_00001 HAB1 H 0 8.388 0.970 10.260 12 M_ZZS_00001 HAB2 H 0 8.353 1.565 11.707 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZZS_00001 NAA CAG SING 1 M_ZZS_00001 CAG NAF SING 2 M_ZZS_00001 CAG NAD DOUB 3 M_ZZS_00001 NAF CAH DOUB 4 M_ZZS_00001 NAD CAC SING 5 M_ZZS_00001 CAC NAE DOUB 6 M_ZZS_00001 NAE CAH SING 7 M_ZZS_00001 CAH NAB SING 8 M_ZZS_00001 NAA HAA1 SING 9 M_ZZS_00001 NAA HAA2 SING 10 M_ZZS_00001 CAC HAC SING 11 M_ZZS_00001 NAB HAB1 SING 12 M_ZZS_00001 NAB HAB2 SING 13 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZZS_00001 SMILES 'c1nc(nc(n1)N)N' M_ZZS_00001 SMILES_CANONICAL 'c1nc(nc(n1)N)N' M_ZZS_00001 InChI 'InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)' M_ZZS_00001 InChIKey VZXTWGWHSMCWGA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZZS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_ZZV_00001 # _pdbx_chem_comp_model.id M_ZZV_00001 _pdbx_chem_comp_model.comp_id ZZV # _pdbx_chem_comp_model_reference.model_id M_ZZV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PIWVIB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZZV_00001 experiment_temperature 218.0 M_ZZV_00001 publication_doi 10.1016/j.bmcl.2008.01.018 M_ZZV_00001 r_factor 6.92 M_ZZV_00001 all_atoms_have_sites Y M_ZZV_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZZV_00001 CAA C 0 2.180 6.561 8.402 1 M_ZZV_00001 CAB C 0 5.709 6.659 8.211 2 M_ZZV_00001 OAC O 0 1.912 12.185 12.303 3 M_ZZV_00001 OAD O 0 4.002 7.560 6.491 4 M_ZZV_00001 OAE O 0 4.992 9.134 8.117 5 M_ZZV_00001 OAF O 0 2.970 10.013 13.854 6 M_ZZV_00001 FAG F 0 -3.392 12.249 6.995 7 M_ZZV_00001 CAH C 0 4.361 5.472 12.379 8 M_ZZV_00001 CAI C 0 4.277 6.182 13.595 9 M_ZZV_00001 CAJ C 0 -2.132 12.408 8.958 10 M_ZZV_00001 CAK C 0 -1.112 12.651 6.807 11 M_ZZV_00001 CAL C 0 -0.902 12.579 9.557 12 M_ZZV_00001 CAM C 0 0.139 12.801 7.421 13 M_ZZV_00001 CAN C 0 4.004 6.101 11.237 14 M_ZZV_00001 CAO C 0 1.580 12.894 9.470 15 M_ZZV_00001 CAP C 0 2.263 10.453 9.233 16 M_ZZV_00001 NAQ N 0 3.850 7.414 13.701 17 M_ZZV_00001 CAR C 0 2.161 11.398 11.368 18 M_ZZV_00001 CAS C 0 -2.198 12.444 7.599 19 M_ZZV_00001 CAT C 0 0.255 12.768 8.800 20 M_ZZV_00001 CAU C 0 3.030 9.393 12.655 21 M_ZZV_00001 CAV C 0 2.736 9.439 10.244 22 M_ZZV_00001 CAW C 0 2.658 10.037 11.507 23 M_ZZV_00001 CAX C 0 3.172 8.155 10.094 24 M_ZZV_00001 CAY C 0 3.541 7.441 11.264 25 M_ZZV_00001 CAZ C 0 3.473 8.050 12.550 26 M_ZZV_00001 NBA N 0 3.243 7.566 8.797 27 M_ZZV_00001 NBB N 0 2.014 11.623 10.047 28 M_ZZV_00001 SBC S 0 4.469 7.834 7.818 29 M_ZZV_00001 HAA H 0 1.758 6.845 7.576 30 M_ZZV_00001 HAAA H 0 2.588 5.691 8.274 31 M_ZZV_00001 HAAB H 0 1.512 6.505 9.103 32 M_ZZV_00001 HAB H 0 6.475 6.791 7.631 33 M_ZZV_00001 HABA H 0 5.357 5.764 8.085 34 M_ZZV_00001 HABB H 0 5.979 6.773 9.136 35 M_ZZV_00001 HOAF H 0 2.665 10.779 13.756 36 M_ZZV_00001 HAH H 0 4.658 4.579 12.363 37 M_ZZV_00001 HAI H 0 4.544 5.741 14.381 38 M_ZZV_00001 HAJ H 0 -2.905 12.271 9.475 39 M_ZZV_00001 HAK H 0 -1.198 12.692 5.872 40 M_ZZV_00001 HAL H 0 -0.841 12.569 10.495 41 M_ZZV_00001 HAM H 0 0.906 12.925 6.892 42 M_ZZV_00001 HAN H 0 4.063 5.646 10.416 43 M_ZZV_00001 HAO H 0 2.245 13.198 8.818 44 M_ZZV_00001 HAOA H 0 1.521 13.568 10.180 45 M_ZZV_00001 HAP H 0 1.445 10.153 8.784 46 M_ZZV_00001 H18 H 0 2.952 10.630 8.559 47 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZZV_00001 CAA NBA SING 1 M_ZZV_00001 CAA HAA SING 2 M_ZZV_00001 CAA HAAA SING 3 M_ZZV_00001 CAA HAAB SING 4 M_ZZV_00001 CAB SBC SING 5 M_ZZV_00001 CAB HAB SING 6 M_ZZV_00001 CAB HABA SING 7 M_ZZV_00001 CAB HABB SING 8 M_ZZV_00001 OAC CAR DOUB 9 M_ZZV_00001 OAD SBC DOUB 10 M_ZZV_00001 OAE SBC DOUB 11 M_ZZV_00001 OAF CAU SING 12 M_ZZV_00001 OAF HOAF SING 13 M_ZZV_00001 FAG CAS SING 14 M_ZZV_00001 CAH CAI DOUB 15 M_ZZV_00001 CAH CAN SING 16 M_ZZV_00001 CAH HAH SING 17 M_ZZV_00001 CAI NAQ SING 18 M_ZZV_00001 CAI HAI SING 19 M_ZZV_00001 CAJ CAL DOUB 20 M_ZZV_00001 CAJ CAS SING 21 M_ZZV_00001 CAJ HAJ SING 22 M_ZZV_00001 CAK CAM SING 23 M_ZZV_00001 CAK CAS DOUB 24 M_ZZV_00001 CAK HAK SING 25 M_ZZV_00001 CAL CAT SING 26 M_ZZV_00001 CAL HAL SING 27 M_ZZV_00001 CAM CAT DOUB 28 M_ZZV_00001 CAM HAM SING 29 M_ZZV_00001 CAN CAY DOUB 30 M_ZZV_00001 CAN HAN SING 31 M_ZZV_00001 CAO CAT SING 32 M_ZZV_00001 CAO NBB SING 33 M_ZZV_00001 CAO HAO SING 34 M_ZZV_00001 CAO HAOA SING 35 M_ZZV_00001 CAP CAV SING 36 M_ZZV_00001 CAP NBB SING 37 M_ZZV_00001 CAP HAP SING 38 M_ZZV_00001 NAQ CAZ DOUB 39 M_ZZV_00001 CAR CAW SING 40 M_ZZV_00001 CAR NBB SING 41 M_ZZV_00001 CAU CAW DOUB 42 M_ZZV_00001 CAU CAZ SING 43 M_ZZV_00001 CAV CAW SING 44 M_ZZV_00001 CAV CAX DOUB 45 M_ZZV_00001 CAX CAY SING 46 M_ZZV_00001 CAX NBA SING 47 M_ZZV_00001 CAY CAZ SING 48 M_ZZV_00001 NBA SBC SING 49 M_ZZV_00001 CAP H18 SING 50 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZZV_00001 SMILES 'CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C' M_ZZV_00001 SMILES_CANONICAL 'CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C' M_ZZV_00001 InChI ;InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3 ; M_ZZV_00001 InChIKey RJWBOLLTMJMYNV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_ZZV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2015-07-22 # data_M_1N2_00001 # _pdbx_chem_comp_model.id M_1N2_00001 _pdbx_chem_comp_model.comp_id 1N2 # _pdbx_chem_comp_model_reference.model_id M_1N2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MAMCUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_1N2_00001 experiment_temperature 295.0 M_1N2_00001 publication_doi 10.1107/S1600536805008226 M_1N2_00001 r_factor 4.82 M_1N2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_1N2_00001 OAA O 0 5.959 -1.208 7.830 1 M_1N2_00001 CAK C 0 6.928 -0.505 7.659 2 M_1N2_00001 CAE C 0 7.829 0.094 8.702 3 M_1N2_00001 CAF C 0 8.869 0.882 7.927 4 M_1N2_00001 CAL C 0 8.482 0.739 6.480 5 M_1N2_00001 OAB O 0 9.002 1.238 5.515 6 M_1N2_00001 NAO N 0 7.389 -0.116 6.413 7 M_1N2_00001 CAI C 0 6.755 -0.500 5.165 8 M_1N2_00001 CAJ C 0 5.690 0.500 4.762 9 M_1N2_00001 NAP N 0 5.056 0.116 3.514 10 M_1N2_00001 CAM C 0 3.963 -0.739 3.448 11 M_1N2_00001 OAC O 0 3.443 -1.238 4.413 12 M_1N2_00001 CAG C 0 3.576 -0.882 2.000 13 M_1N2_00001 CAH C 0 4.616 -0.094 1.225 14 M_1N2_00001 CAN C 0 5.517 0.505 2.269 15 M_1N2_00001 OAD O 0 6.486 1.208 2.098 16 M_1N2_00001 H1 H 0 7.336 0.668 9.278 17 M_1N2_00001 H2 H 0 9.737 0.526 8.076 18 M_1N2_00001 H3 H 0 7.418 -0.601 4.491 19 M_1N2_00001 H4 H 0 6.299 -1.326 5.283 20 M_1N2_00001 H5 H 0 5.027 0.601 5.436 21 M_1N2_00001 H6 H 0 6.146 1.326 4.645 22 M_1N2_00001 H7 H 0 2.708 -0.526 1.852 23 M_1N2_00001 H8 H 0 5.109 -0.668 0.650 24 M_1N2_00001 H9 H 0 8.244 -0.589 9.216 25 M_1N2_00001 H10 H 0 8.855 1.797 8.186 26 M_1N2_00001 H11 H 0 3.590 -1.797 1.741 27 M_1N2_00001 H12 H 0 4.201 0.589 0.712 28 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_1N2_00001 OAD CAN DOUB 1 M_1N2_00001 CAN CAH SING 2 M_1N2_00001 CAN NAP SING 3 M_1N2_00001 CAH CAG SING 4 M_1N2_00001 NAP CAJ SING 5 M_1N2_00001 NAP CAM SING 6 M_1N2_00001 CAJ CAI SING 7 M_1N2_00001 CAG CAM SING 8 M_1N2_00001 CAM OAC DOUB 9 M_1N2_00001 OAB CAL DOUB 10 M_1N2_00001 CAI NAO SING 11 M_1N2_00001 CAL NAO SING 12 M_1N2_00001 CAL CAF SING 13 M_1N2_00001 NAO CAK SING 14 M_1N2_00001 CAF CAE SING 15 M_1N2_00001 CAK OAA DOUB 16 M_1N2_00001 CAK CAE SING 17 M_1N2_00001 CAE H1 SING 18 M_1N2_00001 CAF H2 SING 19 M_1N2_00001 CAI H3 SING 20 M_1N2_00001 CAI H4 SING 21 M_1N2_00001 CAJ H5 SING 22 M_1N2_00001 CAJ H6 SING 23 M_1N2_00001 CAG H7 SING 24 M_1N2_00001 CAH H8 SING 25 M_1N2_00001 CAE H9 SING 26 M_1N2_00001 CAF H10 SING 27 M_1N2_00001 CAG H11 SING 28 M_1N2_00001 CAH H12 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_1N2_00001 SMILES 'C1CC(=O)N(C1=O)CCN2C(=O)CCC2=O' M_1N2_00001 SMILES_CANONICAL 'C1CC(=O)N(C1=O)CCN2C(=O)CCC2=O' M_1N2_00001 InChI 'InChI=1S/C10H12N2O4/c13-7-1-2-8(14)11(7)5-6-12-9(15)3-4-10(12)16/h1-6H2' M_1N2_00001 InChIKey ZFMTZVFTWHQGNQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_1N2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_36R_00001 # _pdbx_chem_comp_model.id M_36R_00001 _pdbx_chem_comp_model.comp_id 36R # _pdbx_chem_comp_model_reference.model_id M_36R_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PAHBUW01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_36R_00001 experiment_temperature 150.0 M_36R_00001 publication_doi None M_36R_00001 r_factor 2.75 M_36R_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_36R_00001 C4 C 0 7.025 -0.016 2.134 1 M_36R_00001 C5 C 0 7.016 -0.457 3.451 2 M_36R_00001 C6 C 0 5.829 -0.285 4.142 3 M_36R_00001 C1 C 0 4.686 0.277 3.583 4 M_36R_00001 C2 C 0 4.702 0.719 2.261 5 M_36R_00001 C3 C 0 5.884 0.557 1.588 6 M_36R_00001 CL7 CL 0 5.762 -0.819 5.802 7 M_36R_00001 N8 N 0 8.036 -0.034 1.170 8 M_36R_00001 C9 C 0 7.482 0.520 0.130 9 M_36R_00001 O10 O 0 6.178 0.913 0.280 10 M_36R_00001 N11 N 0 8.019 0.712 -1.074 11 M_36R_00001 H1 H 0 7.780 -0.852 3.854 12 M_36R_00001 H2 H 0 3.895 0.360 4.103 13 M_36R_00001 H3 H 0 3.938 1.109 1.852 14 M_36R_00001 H4 H 0 7.549 1.100 -1.709 15 M_36R_00001 H5 H 0 8.844 0.451 -1.236 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_36R_00001 N8 C4 SING 1 M_36R_00001 N8 C9 DOUB 2 M_36R_00001 C5 C4 DOUB 3 M_36R_00001 C5 C6 SING 4 M_36R_00001 C4 C3 SING 5 M_36R_00001 N11 C9 SING 6 M_36R_00001 CL7 C6 SING 7 M_36R_00001 C9 O10 SING 8 M_36R_00001 C6 C1 DOUB 9 M_36R_00001 C3 O10 SING 10 M_36R_00001 C3 C2 DOUB 11 M_36R_00001 C1 C2 SING 12 M_36R_00001 C5 H1 SING 13 M_36R_00001 C1 H2 SING 14 M_36R_00001 C2 H3 SING 15 M_36R_00001 N11 H4 SING 16 M_36R_00001 N11 H5 SING 17 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_36R_00001 SMILES 'c1cc2c(cc1Cl)nc(o2)N' M_36R_00001 SMILES_CANONICAL 'c1cc2c(cc1Cl)nc(o2)N' M_36R_00001 InChI 'InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)' M_36R_00001 InChIKey YGCODSQDUUUKIV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_36R_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_3RL_00001 # _pdbx_chem_comp_model.id M_3RL_00001 _pdbx_chem_comp_model.comp_id 3RL # _pdbx_chem_comp_model_reference.model_id M_3RL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OWAWAL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3RL_00001 experiment_temperature 120.0 M_3RL_00001 publication_doi 10.1021/cg1016092 M_3RL_00001 r_factor 4.72 M_3RL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3RL_00001 CAA C 0 -7.881 6.359 10.444 1 M_3RL_00001 OAM O 0 -6.880 5.557 9.843 2 M_3RL_00001 CAR C 0 -5.844 6.197 9.232 3 M_3RL_00001 CAJ C 0 -4.880 5.353 8.681 4 M_3RL_00001 CAL C 0 -5.711 7.567 9.151 5 M_3RL_00001 CAS C 0 -4.577 8.097 8.516 6 M_3RL_00001 OAN O 0 -4.530 9.461 8.490 7 M_3RL_00001 CAB C 0 -3.351 10.041 7.946 8 M_3RL_00001 CAK C 0 -3.614 7.275 7.964 9 M_3RL_00001 CAQ C 0 -3.772 5.884 8.041 10 M_3RL_00001 CAE C 0 -2.812 4.948 7.458 11 M_3RL_00001 CAD C 0 -1.606 5.245 6.974 12 M_3RL_00001 CAP C 0 -0.648 4.312 6.387 13 M_3RL_00001 CAH C 0 -0.884 2.940 6.278 14 M_3RL_00001 CAF C 0 0.076 2.083 5.774 15 M_3RL_00001 CAO C 0 1.298 2.595 5.351 16 M_3RL_00001 OAC O 0 2.286 1.783 4.858 17 M_3RL_00001 CAG C 0 1.547 3.951 5.416 18 M_3RL_00001 CAI C 0 0.581 4.793 5.937 19 M_3RL_00001 HAC H 0 -8.565 5.784 10.844 20 M_3RL_00001 HAB H 0 -7.476 6.918 11.140 21 M_3RL_00001 HAA H 0 -8.293 6.931 9.764 22 M_3RL_00001 HAM H 0 -4.985 4.409 8.744 23 M_3RL_00001 HAO H 0 -6.372 8.141 9.519 24 M_3RL_00001 HAD H 0 -3.423 11.018 7.976 25 M_3RL_00001 HAE H 0 -3.242 9.749 7.017 26 M_3RL_00001 HAF H 0 -2.574 9.755 8.471 27 M_3RL_00001 HAN H 0 -2.852 7.648 7.537 28 M_3RL_00001 HAH H 0 -3.073 4.034 7.421 29 M_3RL_00001 HAG H 0 -1.344 6.158 7.015 30 M_3RL_00001 HAK H 0 -1.721 2.588 6.555 31 M_3RL_00001 HAI H 0 -0.097 1.151 5.716 32 M_3RL_00001 HAP H 0 2.044 0.963 4.882 33 M_3RL_00001 HAJ H 0 2.374 4.301 5.106 34 M_3RL_00001 HAL H 0 0.759 5.724 5.989 35 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3RL_00001 OAC CAO SING 1 M_3RL_00001 CAO CAG DOUB 2 M_3RL_00001 CAO CAF SING 3 M_3RL_00001 CAG CAI SING 4 M_3RL_00001 CAF CAH DOUB 5 M_3RL_00001 CAI CAP DOUB 6 M_3RL_00001 CAH CAP SING 7 M_3RL_00001 CAP CAD SING 8 M_3RL_00001 CAD CAE DOUB 9 M_3RL_00001 CAE CAQ SING 10 M_3RL_00001 CAQ CAJ DOUB 11 M_3RL_00001 CAQ CAK SING 12 M_3RL_00001 CAJ CAR SING 13 M_3RL_00001 CAK CAS DOUB 14 M_3RL_00001 CAR OAM SING 15 M_3RL_00001 CAR CAL DOUB 16 M_3RL_00001 OAM CAA SING 17 M_3RL_00001 CAS CAL SING 18 M_3RL_00001 CAS OAN SING 19 M_3RL_00001 OAN CAB SING 20 M_3RL_00001 CAA HAC SING 21 M_3RL_00001 CAA HAB SING 22 M_3RL_00001 CAA HAA SING 23 M_3RL_00001 CAJ HAM SING 24 M_3RL_00001 CAL HAO SING 25 M_3RL_00001 CAB HAD SING 26 M_3RL_00001 CAB HAE SING 27 M_3RL_00001 CAB HAF SING 28 M_3RL_00001 CAK HAN SING 29 M_3RL_00001 CAE HAH SING 30 M_3RL_00001 CAD HAG SING 31 M_3RL_00001 CAH HAK SING 32 M_3RL_00001 CAF HAI SING 33 M_3RL_00001 OAC HAP SING 34 M_3RL_00001 CAG HAJ SING 35 M_3RL_00001 CAI HAL SING 36 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3RL_00001 SMILES 'COc1cc(cc(c1)OC)C=Cc2ccc(cc2)O' M_3RL_00001 SMILES_CANONICAL 'COc1cc(cc(c1)OC)/C=C/c2ccc(cc2)O' M_3RL_00001 InChI ;InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ ; M_3RL_00001 InChIKey VLEUZFDZJKSGMX-ONEGZZNKSA-N # _pdbx_chem_comp_model_audit.model_id M_3RL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_3SK_00001 # _pdbx_chem_comp_model.id M_3SK_00001 _pdbx_chem_comp_model.comp_id 3SK # _pdbx_chem_comp_model_reference.model_id M_3SK_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HALVEV # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3SK_00001 experiment_temperature 145.0 M_3SK_00001 publication_doi 10.1021/ja00074a013 M_3SK_00001 r_factor 3.8 M_3SK_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3SK_00001 O8 O 0 -0.086 8.633 4.771 1 M_3SK_00001 C1 C 0 -0.150 7.581 4.145 2 M_3SK_00001 O9 O 0 -1.191 6.767 4.245 3 M_3SK_00001 C2 C 0 0.907 7.100 3.218 4 M_3SK_00001 C3 C 0 0.637 5.953 2.463 5 M_3SK_00001 C4 C 0 1.566 5.476 1.548 6 M_3SK_00001 C5 C 0 2.768 6.138 1.386 7 M_3SK_00001 C6 C 0 3.040 7.267 2.133 8 M_3SK_00001 C7 C 0 2.130 7.784 3.063 9 M_3SK_00001 C10 C 0 2.507 9.018 3.839 10 M_3SK_00001 H1 H 0 -1.879 7.192 4.870 11 M_3SK_00001 H2 H 0 -0.250 5.463 2.592 12 M_3SK_00001 H3 H 0 1.378 4.646 0.998 13 M_3SK_00001 H4 H 0 3.442 5.789 0.721 14 M_3SK_00001 H5 H 0 3.928 7.736 2.000 15 M_3SK_00001 H6 H 0 2.305 8.910 4.812 16 M_3SK_00001 H7 H 0 2.013 9.828 3.493 17 M_3SK_00001 H8 H 0 3.499 9.197 3.737 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3SK_00001 C4 C3 DOUB 1 M_3SK_00001 C4 C5 SING 2 M_3SK_00001 C3 C2 SING 3 M_3SK_00001 O8 C1 DOUB 4 M_3SK_00001 C5 C6 DOUB 5 M_3SK_00001 C2 C1 SING 6 M_3SK_00001 C2 C7 DOUB 7 M_3SK_00001 C1 O9 SING 8 M_3SK_00001 C6 C7 SING 9 M_3SK_00001 C7 C10 SING 10 M_3SK_00001 O9 H1 SING 11 M_3SK_00001 C3 H2 SING 12 M_3SK_00001 C4 H3 SING 13 M_3SK_00001 C5 H4 SING 14 M_3SK_00001 C6 H5 SING 15 M_3SK_00001 C10 H6 SING 16 M_3SK_00001 C10 H7 SING 17 M_3SK_00001 C10 H8 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3SK_00001 SMILES 'Cc1ccccc1C(=O)O' M_3SK_00001 SMILES_CANONICAL 'Cc1ccccc1C(=O)O' M_3SK_00001 InChI 'InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)' M_3SK_00001 InChIKey ZWLPBLYKEWSWPD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3SK_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_3U4_00001 # _pdbx_chem_comp_model.id M_3U4_00001 _pdbx_chem_comp_model.comp_id 3U4 # _pdbx_chem_comp_model_reference.model_id M_3U4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AFERAG # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3U4_00001 experiment_temperature 293.0 M_3U4_00001 publication_doi 10.1039/C3SC51419F M_3U4_00001 r_factor 1.7 M_3U4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3U4_00001 C1 C 0 0.531 5.065 9.400 1 M_3U4_00001 C2 C 0 1.683 5.939 9.394 2 M_3U4_00001 C3 C 0 2.544 5.928 8.300 3 M_3U4_00001 C4 C 0 3.632 6.762 8.281 4 M_3U4_00001 C5 C 0 3.948 7.559 9.416 5 M_3U4_00001 C6 C 0 3.114 7.580 10.523 6 M_3U4_00001 C7 C 0 2.010 6.740 10.561 7 M_3U4_00001 O8 O 0 0.368 4.343 8.268 8 M_3U4_00001 O9 O 0 -0.313 4.870 10.272 9 M_3U4_00001 F10 F 0 1.240 6.733 11.672 10 M_3U4_00001 H1 H 0 2.291 5.435 7.492 11 M_3U4_00001 H2 H 0 4.179 6.810 7.483 12 M_3U4_00001 H3 H 0 4.726 8.127 9.398 13 M_3U4_00001 H4 H 0 3.354 8.085 11.327 14 M_3U4_00001 H5 H 0 -0.421 3.793 8.362 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3U4_00001 C4 C3 DOUB 1 M_3U4_00001 C4 C5 SING 2 M_3U4_00001 C3 C2 SING 3 M_3U4_00001 O9 C1 DOUB 4 M_3U4_00001 C5 C6 DOUB 5 M_3U4_00001 C2 C1 SING 6 M_3U4_00001 C2 C7 DOUB 7 M_3U4_00001 C1 O8 SING 8 M_3U4_00001 C6 C7 SING 9 M_3U4_00001 C7 F10 SING 10 M_3U4_00001 C3 H1 SING 11 M_3U4_00001 C4 H2 SING 12 M_3U4_00001 C5 H3 SING 13 M_3U4_00001 C6 H4 SING 14 M_3U4_00001 O8 H5 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3U4_00001 SMILES 'c1ccc(c(c1)C(=O)O)F' M_3U4_00001 SMILES_CANONICAL 'c1ccc(c(c1)C(=O)O)F' M_3U4_00001 InChI 'InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)' M_3U4_00001 InChIKey NSTREUWFTAOOKS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3U4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_3WF_00001 # _pdbx_chem_comp_model.id M_3WF_00001 _pdbx_chem_comp_model.comp_id 3WF # _pdbx_chem_comp_model_reference.model_id M_3WF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MIFPOI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3WF_00001 experiment_temperature 150.0 M_3WF_00001 publication_doi 10.1021/cg301479c M_3WF_00001 r_factor 3.15 M_3WF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3WF_00001 CAB C 0 1.648 16.692 4.024 1 M_3WF_00001 CAV C 0 0.155 17.071 4.105 2 M_3WF_00001 CAN C 0 -0.303 17.048 5.562 3 M_3WF_00001 CAK C 0 -0.331 15.600 6.114 4 M_3WF_00001 CAR C 0 -1.169 14.660 5.247 5 M_3WF_00001 CAQ C 0 -1.217 13.221 5.751 6 M_3WF_00001 CAG C 0 -1.192 12.919 7.111 7 M_3WF_00001 CAF C 0 -1.228 11.614 7.594 8 M_3WF_00001 CAO C 0 -1.296 10.564 6.685 9 M_3WF_00001 OAC O 0 -1.348 9.240 7.031 10 M_3WF_00001 CAH C 0 -1.353 10.850 5.333 11 M_3WF_00001 CAP C 0 -1.312 12.148 4.850 12 M_3WF_00001 CAI C 0 -1.387 12.342 3.355 13 M_3WF_00001 CAJ C 0 -1.616 13.782 2.947 14 M_3WF_00001 CAS C 0 -0.731 14.704 3.765 15 M_3WF_00001 CAT C 0 -0.751 16.139 3.287 16 M_3WF_00001 CAL C 0 -0.388 16.451 1.821 17 M_3WF_00001 CAM C 0 0.033 17.937 1.841 18 M_3WF_00001 CAU C 0 -0.065 18.394 3.320 19 M_3WF_00001 OAD O 0 0.931 19.368 3.660 20 M_3WF_00001 CAE C 0 -1.415 18.942 3.575 21 M_3WF_00001 CAA C 0 -2.516 19.325 3.731 22 M_3WF_00001 H1 H 0 1.935 16.714 3.108 23 M_3WF_00001 H2 H 0 2.166 17.317 4.536 24 M_3WF_00001 H3 H 0 1.774 15.807 4.377 25 M_3WF_00001 H4 H 0 0.300 17.586 6.099 26 M_3WF_00001 H5 H 0 -1.190 17.437 5.628 27 M_3WF_00001 H6 H 0 -0.695 15.610 7.013 28 M_3WF_00001 H7 H 0 0.576 15.262 6.164 29 M_3WF_00001 H8 H 0 -2.089 14.998 5.277 30 M_3WF_00001 H9 H 0 -1.148 13.619 7.722 31 M_3WF_00001 H10 H 0 -1.206 11.446 8.509 32 M_3WF_00001 H11 H 0 -1.340 9.171 7.848 33 M_3WF_00001 H12 H 0 -1.422 10.149 4.727 34 M_3WF_00001 H13 H 0 -0.560 12.029 2.956 35 M_3WF_00001 H14 H 0 -2.108 11.796 3.003 36 M_3WF_00001 H15 H 0 -1.415 13.889 2.004 37 M_3WF_00001 H16 H 0 -2.547 14.016 3.086 38 M_3WF_00001 H17 H 0 0.191 14.375 3.707 39 M_3WF_00001 H18 H 0 -1.668 16.461 3.418 40 M_3WF_00001 H19 H 0 0.341 15.889 1.518 41 M_3WF_00001 H20 H 0 -1.152 16.315 1.239 42 M_3WF_00001 H21 H 0 -0.558 18.466 1.282 43 M_3WF_00001 H22 H 0 0.942 18.038 1.514 44 M_3WF_00001 H23 H 0 0.823 20.040 3.203 45 M_3WF_00001 H24 H 0 -3.386 19.628 3.855 46 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3WF_00001 CAI CAJ SING 1 M_3WF_00001 CAI CAP SING 2 M_3WF_00001 CAJ CAS SING 3 M_3WF_00001 CAL CAM SING 4 M_3WF_00001 CAL CAT SING 5 M_3WF_00001 CAM CAU SING 6 M_3WF_00001 CAH CAP DOUB 7 M_3WF_00001 CAH CAO SING 8 M_3WF_00001 CAP CAQ SING 9 M_3WF_00001 CAS CAT SING 10 M_3WF_00001 CAS CAR SING 11 M_3WF_00001 CAT CAV SING 12 M_3WF_00001 CAB CAV SING 13 M_3WF_00001 CAO OAC SING 14 M_3WF_00001 CAO CAF DOUB 15 M_3WF_00001 CAU CAV SING 16 M_3WF_00001 CAU CAE SING 17 M_3WF_00001 CAU OAD SING 18 M_3WF_00001 CAQ CAR SING 19 M_3WF_00001 CAQ CAG DOUB 20 M_3WF_00001 CAR CAK SING 21 M_3WF_00001 CAV CAN SING 22 M_3WF_00001 CAE CAA TRIP 23 M_3WF_00001 CAG CAF SING 24 M_3WF_00001 CAK CAN SING 25 M_3WF_00001 CAB H1 SING 26 M_3WF_00001 CAB H2 SING 27 M_3WF_00001 CAB H3 SING 28 M_3WF_00001 CAN H4 SING 29 M_3WF_00001 CAN H5 SING 30 M_3WF_00001 CAK H6 SING 31 M_3WF_00001 CAK H7 SING 32 M_3WF_00001 CAR H8 SING 33 M_3WF_00001 CAG H9 SING 34 M_3WF_00001 CAF H10 SING 35 M_3WF_00001 OAC H11 SING 36 M_3WF_00001 CAH H12 SING 37 M_3WF_00001 CAI H13 SING 38 M_3WF_00001 CAI H14 SING 39 M_3WF_00001 CAJ H15 SING 40 M_3WF_00001 CAJ H16 SING 41 M_3WF_00001 CAS H17 SING 42 M_3WF_00001 CAT H18 SING 43 M_3WF_00001 CAL H19 SING 44 M_3WF_00001 CAL H20 SING 45 M_3WF_00001 CAM H21 SING 46 M_3WF_00001 CAM H22 SING 47 M_3WF_00001 OAD H23 SING 48 M_3WF_00001 CAA H24 SING 49 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3WF_00001 SMILES 'CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O' M_3WF_00001 SMILES_CANONICAL 'C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O' M_3WF_00001 InChI ;InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 ; M_3WF_00001 InChIKey BFPYWIDHMRZLRN-SLHNCBLASA-N # _pdbx_chem_comp_model_audit.model_id M_3WF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_3WG_00001 # _pdbx_chem_comp_model.id M_3WG_00001 _pdbx_chem_comp_model.comp_id 3WG # _pdbx_chem_comp_model_reference.model_id M_3WG_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code FOVNIN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3WG_00001 experiment_temperature 295.0 M_3WG_00001 publication_doi None M_3WG_00001 r_factor 3.0 M_3WG_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3WG_00001 C10 C 0 -1.184 1.486 7.319 1 M_3WG_00001 C12 C 0 -0.997 1.956 5.863 2 M_3WG_00001 C11 C 0 -0.408 2.574 8.137 3 M_3WG_00001 C14 C 0 0.445 2.503 5.906 4 M_3WG_00001 C13 C 0 0.098 3.533 7.033 5 M_3WG_00001 C15 C 0 -2.611 1.470 7.864 6 M_3WG_00001 C16 C 0 -1.466 3.124 9.113 7 M_3WG_00001 C17 C 0 -2.425 1.955 9.270 8 M_3WG_00001 C18 C 0 -1.741 3.270 5.687 9 M_3WG_00001 C19 C 0 -1.102 4.181 6.366 10 M_3WG_00001 CL1 CL 0 -1.327 0.745 4.643 11 M_3WG_00001 CL2 CL 0 1.394 4.596 7.532 12 M_3WG_00001 CL3 CL 0 0.988 3.254 4.401 13 M_3WG_00001 CL4 CL 0 1.654 1.302 6.387 14 M_3WG_00001 CL5 CL 0 -3.325 -0.185 7.791 15 M_3WG_00001 CL6 CL 0 -0.767 3.638 10.655 16 M_3WG_00001 CL7 CL 0 -3.994 2.383 10.068 17 M_3WG_00001 CL8 CL 0 -3.187 3.425 4.808 18 M_3WG_00001 CL9 CL 0 -1.524 5.816 6.609 19 M_3WG_00001 H1 H 0 -0.724 0.657 7.345 20 M_3WG_00001 H2 H 0 0.483 2.061 8.654 21 M_3WG_00001 H3 H 0 -3.296 2.088 7.323 22 M_3WG_00001 H4 H 0 -1.862 3.991 8.663 23 M_3WG_00001 H5 H 0 -2.077 1.114 10.001 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3WG_00001 CL2 C13 SING 1 M_3WG_00001 CL9 C19 SING 2 M_3WG_00001 C13 C19 SING 3 M_3WG_00001 C13 C14 SING 4 M_3WG_00001 C13 C11 SING 5 M_3WG_00001 CL4 C14 SING 6 M_3WG_00001 CL6 C16 SING 7 M_3WG_00001 CL3 C14 SING 8 M_3WG_00001 C19 C18 DOUB 9 M_3WG_00001 C14 C12 SING 10 M_3WG_00001 C11 C16 SING 11 M_3WG_00001 C11 C10 SING 12 M_3WG_00001 C16 C17 SING 13 M_3WG_00001 C18 C12 SING 14 M_3WG_00001 C18 CL8 SING 15 M_3WG_00001 C12 C10 SING 16 M_3WG_00001 C12 CL1 SING 17 M_3WG_00001 C10 C15 SING 18 M_3WG_00001 C17 CL7 SING 19 M_3WG_00001 C17 C15 SING 20 M_3WG_00001 C15 CL5 SING 21 M_3WG_00001 C10 H1 SING 22 M_3WG_00001 C11 H2 SING 23 M_3WG_00001 C15 H3 SING 24 M_3WG_00001 C16 H4 SING 25 M_3WG_00001 C17 H5 SING 26 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3WG_00001 SMILES 'C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl' M_3WG_00001 SMILES_CANONICAL '[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl' M_3WG_00001 InChI ;InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9- ; M_3WG_00001 InChIKey OCHOKXCPKDPNQU-DFACZZRHSA-N # _pdbx_chem_comp_model_audit.model_id M_3WG_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_3WL_00001 # _pdbx_chem_comp_model.id M_3WL_00001 _pdbx_chem_comp_model.comp_id 3WL # _pdbx_chem_comp_model_reference.model_id M_3WL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code RAMGOB01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_3WL_00001 experiment_temperature 100.0 M_3WL_00001 publication_doi 10.1039/b301740k M_3WL_00001 r_factor 3.3 M_3WL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_3WL_00001 C4 C 0 6.027 13.293 2.561 1 M_3WL_00001 C5 C 0 6.716 13.953 1.555 2 M_3WL_00001 C6 C 0 5.049 13.229 4.850 3 M_3WL_00001 C7 C 0 4.799 11.892 4.868 4 M_3WL_00001 C8 C 0 4.127 11.281 5.974 5 M_3WL_00001 C10 C 0 3.159 11.669 8.238 6 M_3WL_00001 C13 C 0 3.731 14.417 7.977 7 M_3WL_00001 O O 0 3.868 10.048 6.018 8 M_3WL_00001 C9 C 0 3.773 12.155 7.060 9 M_3WL_00001 C14 C 0 4.065 13.521 6.972 10 M_3WL_00001 C12 C 0 3.148 13.907 9.134 11 M_3WL_00001 O2 O 0 2.830 14.767 10.125 12 M_3WL_00001 C11 C 0 2.888 12.535 9.283 13 M_3WL_00001 O3 O 0 2.353 12.116 10.463 14 M_3WL_00001 O4 O 0 2.847 10.368 8.400 15 M_3WL_00001 O1 O 0 4.690 14.043 5.870 16 M_3WL_00001 C3 C 0 5.739 13.945 3.769 17 M_3WL_00001 C2 C 0 6.133 15.277 3.935 18 M_3WL_00001 C1 C 0 6.838 15.927 2.926 19 M_3WL_00001 C C 0 7.139 15.267 1.737 20 M_3WL_00001 H1 H 0 5.671 12.298 2.325 21 M_3WL_00001 H2 H 0 6.894 13.408 0.636 22 M_3WL_00001 H3 H 0 5.083 11.266 4.031 23 M_3WL_00001 H4 H 0 3.939 15.474 7.865 24 M_3WL_00001 H5 H 0 2.416 14.280 10.855 25 M_3WL_00001 H6 H 0 2.621 11.205 10.661 26 M_3WL_00001 H7 H 0 3.078 9.940 7.560 27 M_3WL_00001 H8 H 0 5.944 15.794 4.867 28 M_3WL_00001 H9 H 0 7.219 16.919 3.133 29 M_3WL_00001 H10 H 0 7.669 15.811 0.965 30 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_3WL_00001 C5 C DOUB 1 M_3WL_00001 C5 C4 SING 2 M_3WL_00001 C C1 SING 3 M_3WL_00001 C4 C3 DOUB 4 M_3WL_00001 C1 C2 DOUB 5 M_3WL_00001 C3 C2 SING 6 M_3WL_00001 C3 C6 SING 7 M_3WL_00001 C7 C6 DOUB 8 M_3WL_00001 C7 C8 SING 9 M_3WL_00001 O C8 DOUB 10 M_3WL_00001 C6 O1 SING 11 M_3WL_00001 C8 C9 SING 12 M_3WL_00001 O1 C14 SING 13 M_3WL_00001 C9 C14 DOUB 14 M_3WL_00001 C9 C10 SING 15 M_3WL_00001 O4 C10 SING 16 M_3WL_00001 C14 C13 SING 17 M_3WL_00001 C10 C11 DOUB 18 M_3WL_00001 C13 C12 DOUB 19 M_3WL_00001 C11 C12 SING 20 M_3WL_00001 C11 O3 SING 21 M_3WL_00001 C12 O2 SING 22 M_3WL_00001 C4 H1 SING 23 M_3WL_00001 C5 H2 SING 24 M_3WL_00001 C7 H3 SING 25 M_3WL_00001 C13 H4 SING 26 M_3WL_00001 O2 H5 SING 27 M_3WL_00001 O3 H6 SING 28 M_3WL_00001 O4 H7 SING 29 M_3WL_00001 C2 H8 SING 30 M_3WL_00001 C1 H9 SING 31 M_3WL_00001 C H10 SING 32 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_3WL_00001 SMILES 'c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)O' M_3WL_00001 SMILES_CANONICAL 'c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)O' M_3WL_00001 InChI ;InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H ; M_3WL_00001 InChIKey FXNFHKRTJBSTCS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_3WL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_40J_00001 # _pdbx_chem_comp_model.id M_40J_00001 _pdbx_chem_comp_model.comp_id 40J # _pdbx_chem_comp_model_reference.model_id M_40J_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KANJOY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_40J_00001 experiment_temperature 295.0 M_40J_00001 publication_doi '10.1016/0008-6215(88)80075-2' M_40J_00001 r_factor 2.77 M_40J_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_40J_00001 OAQ O 0 1.901 11.688 4.371 1 M_40J_00001 CAH C 0 2.701 12.373 5.312 2 M_40J_00001 CAG C 0 2.007 13.545 5.989 3 M_40J_00001 OAR O 0 2.239 14.792 5.368 4 M_40J_00001 CAK C 0 2.584 13.542 7.389 5 M_40J_00001 CAN C 0 1.632 14.128 8.386 6 M_40J_00001 CL1 CL 0 2.251 14.068 10.064 7 M_40J_00001 OAJ O 0 2.818 12.145 7.684 8 M_40J_00001 CAI C 0 3.055 11.418 6.485 9 M_40J_00001 CAM C 0 4.494 10.899 6.487 10 M_40J_00001 CL2 CL 0 5.653 12.252 6.609 11 M_40J_00001 OAL O 0 2.149 10.338 6.594 12 M_40J_00001 CAE C 0 2.343 9.181 5.778 13 M_40J_00001 OAF O 0 3.137 8.225 6.444 14 M_40J_00001 CAA C 0 2.577 7.744 7.672 15 M_40J_00001 CAO C 0 3.598 6.820 8.279 16 M_40J_00001 OAS O 0 4.746 7.583 8.664 17 M_40J_00001 CAB C 0 1.215 7.110 7.441 18 M_40J_00001 CL3 CL 0 1.385 5.611 6.458 19 M_40J_00001 CAC C 0 0.301 8.113 6.748 20 M_40J_00001 OAT O 0 -0.975 7.578 6.424 21 M_40J_00001 CAD C 0 0.951 8.627 5.484 22 M_40J_00001 OAP O 0 0.120 9.582 4.855 23 M_40J_00001 H1 H 0 1.530 12.267 3.718 24 M_40J_00001 H2 H 0 3.549 12.700 4.987 25 M_40J_00001 H3 H 0 1.032 13.326 6.057 26 M_40J_00001 H4 H 0 1.464 15.046 4.897 27 M_40J_00001 H5 H 0 3.403 13.999 7.418 28 M_40J_00001 H6 H 0 0.805 13.663 8.415 29 M_40J_00001 H7 H 0 1.566 15.034 8.143 30 M_40J_00001 H8 H 0 4.662 10.367 7.200 31 M_40J_00001 H9 H 0 4.742 10.391 5.713 32 M_40J_00001 H10 H 0 2.817 9.405 5.005 33 M_40J_00001 H11 H 0 2.437 8.503 8.234 34 M_40J_00001 H12 H 0 3.827 6.134 7.635 35 M_40J_00001 H13 H 0 3.205 6.362 9.068 36 M_40J_00001 H14 H 0 5.218 7.024 9.267 37 M_40J_00001 H15 H 0 0.812 6.867 8.234 38 M_40J_00001 H16 H 0 0.227 8.924 7.381 39 M_40J_00001 H17 H 0 -1.566 7.685 7.146 40 M_40J_00001 H18 H 0 1.068 7.950 4.879 41 M_40J_00001 H19 H 0 0.615 10.379 4.770 42 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_40J_00001 CL2 CAM SING 1 M_40J_00001 CAM CAI SING 2 M_40J_00001 CAI OAL SING 3 M_40J_00001 CAI OAJ SING 4 M_40J_00001 CAI CAH SING 5 M_40J_00001 OAL CAE SING 6 M_40J_00001 OAJ CAK SING 7 M_40J_00001 OAP CAD SING 8 M_40J_00001 CAE CAD SING 9 M_40J_00001 CAE OAF SING 10 M_40J_00001 CL1 CAN SING 11 M_40J_00001 CAD CAC SING 12 M_40J_00001 CAK CAN SING 13 M_40J_00001 CAK CAG SING 14 M_40J_00001 CAH CAG SING 15 M_40J_00001 CAH OAQ SING 16 M_40J_00001 OAF CAA SING 17 M_40J_00001 CAG OAR SING 18 M_40J_00001 CL3 CAB SING 19 M_40J_00001 OAT CAC SING 20 M_40J_00001 CAC CAB SING 21 M_40J_00001 CAA CAB SING 22 M_40J_00001 CAA CAO SING 23 M_40J_00001 CAO OAS SING 24 M_40J_00001 OAQ H1 SING 25 M_40J_00001 CAH H2 SING 26 M_40J_00001 CAG H3 SING 27 M_40J_00001 OAR H4 SING 28 M_40J_00001 CAK H5 SING 29 M_40J_00001 CAN H6 SING 30 M_40J_00001 CAN H7 SING 31 M_40J_00001 CAM H8 SING 32 M_40J_00001 CAM H9 SING 33 M_40J_00001 CAE H10 SING 34 M_40J_00001 CAA H11 SING 35 M_40J_00001 CAO H12 SING 36 M_40J_00001 CAO H13 SING 37 M_40J_00001 OAS H14 SING 38 M_40J_00001 CAB H15 SING 39 M_40J_00001 CAC H16 SING 40 M_40J_00001 OAT H17 SING 41 M_40J_00001 CAD H18 SING 42 M_40J_00001 OAP H19 SING 43 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_40J_00001 SMILES 'C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O' M_40J_00001 SMILES_CANONICAL ;C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O ; M_40J_00001 InChI ;InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 ; M_40J_00001 InChIKey BAQAVOSOZGMPRM-QBMZZYIRSA-N # _pdbx_chem_comp_model_audit.model_id M_40J_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_4FS_00001 # _pdbx_chem_comp_model.id M_4FS_00001 _pdbx_chem_comp_model.comp_id 4FS # _pdbx_chem_comp_model_reference.model_id M_4FS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SECQEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4FS_00001 experiment_temperature 200.0 M_4FS_00001 publication_doi 10.1107/S1600536812042626 M_4FS_00001 r_factor 3.23 M_4FS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4FS_00001 C1 C 0 0.753 1.611 5.279 1 M_4FS_00001 C5 C 0 3.135 1.331 0.969 2 M_4FS_00001 C3 C 0 3.590 2.197 3.175 3 M_4FS_00001 C6 C 0 1.893 0.906 1.360 4 M_4FS_00001 N N 0 -1.414 0.634 4.987 5 M_4FS_00001 C C 0 -0.198 0.959 4.446 6 M_4FS_00001 C8 C 0 0.164 0.718 3.137 7 M_4FS_00001 C7 C 0 1.443 1.121 2.690 8 M_4FS_00001 C2 C 0 2.312 1.773 3.600 9 M_4FS_00001 N1 N 0 1.943 2.008 4.902 10 M_4FS_00001 C4 C 0 3.994 1.983 1.878 11 M_4FS_00001 H1 H 0 0.505 1.772 6.182 12 M_4FS_00001 H2 H 0 3.421 1.185 0.075 13 M_4FS_00001 H3 H 0 4.172 2.630 3.786 14 M_4FS_00001 H4 H 0 1.329 0.465 0.736 15 M_4FS_00001 H5 H 0 -1.509 0.748 5.876 16 M_4FS_00001 H6 H 0 -1.967 0.176 4.530 17 M_4FS_00001 H7 H 0 -0.439 0.287 2.543 18 M_4FS_00001 H8 H 0 4.852 2.275 1.595 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4FS_00001 N1 C1 DOUB 1 M_4FS_00001 N1 C2 SING 2 M_4FS_00001 C3 C2 DOUB 3 M_4FS_00001 C3 C4 SING 4 M_4FS_00001 C1 C SING 5 M_4FS_00001 C2 C7 SING 6 M_4FS_00001 C4 C5 DOUB 7 M_4FS_00001 C N SING 8 M_4FS_00001 C C8 DOUB 9 M_4FS_00001 C7 C8 SING 10 M_4FS_00001 C7 C6 DOUB 11 M_4FS_00001 C5 C6 SING 12 M_4FS_00001 C1 H1 SING 13 M_4FS_00001 C5 H2 SING 14 M_4FS_00001 C3 H3 SING 15 M_4FS_00001 C6 H4 SING 16 M_4FS_00001 N H5 SING 17 M_4FS_00001 N H6 SING 18 M_4FS_00001 C8 H7 SING 19 M_4FS_00001 C4 H8 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4FS_00001 SMILES 'c1ccc2c(c1)cc(cn2)N' M_4FS_00001 SMILES_CANONICAL 'c1ccc2c(c1)cc(cn2)N' M_4FS_00001 InChI 'InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2' M_4FS_00001 InChIKey SVNCRRZKBNSMIV-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4FS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_4FU_00001 # _pdbx_chem_comp_model.id M_4FU_00001 _pdbx_chem_comp_model.comp_id 4FU # _pdbx_chem_comp_model_reference.model_id M_4FU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AYOWER # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4FU_00001 experiment_temperature 200.0 M_4FU_00001 publication_doi 10.1107/S1600536811030613 M_4FU_00001 r_factor 3.83 M_4FU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4FU_00001 C7 C 0 5.360 14.287 7.008 1 M_4FU_00001 O7 O 0 6.155 13.508 7.478 2 M_4FU_00001 C8 C 0 5.715 15.699 6.575 3 M_4FU_00001 C9 C 0 4.569 16.700 6.751 4 M_4FU_00001 C11 C 0 4.962 18.091 6.258 5 M_4FU_00001 C12 C 0 6.247 18.570 6.925 6 M_4FU_00001 C13 C 0 7.385 17.588 6.671 7 M_4FU_00001 C14 C 0 7.037 16.177 7.193 8 M_4FU_00001 C15 C 0 7.016 16.189 8.701 9 M_4FU_00001 OAB O 0 6.036 15.931 9.387 10 M_4FU_00001 O1 O 0 4.102 13.979 6.764 11 M_4FU_00001 H8 H 0 5.877 15.648 5.610 12 M_4FU_00001 H9 H 0 3.794 16.391 6.257 13 M_4FU_00001 HAI H 0 4.326 16.749 7.689 14 M_4FU_00001 H112 H 0 4.247 18.716 6.452 15 M_4FU_00001 H111 H 0 5.089 18.068 5.296 16 M_4FU_00001 HAG H 0 6.487 19.442 6.576 17 M_4FU_00001 H12 H 0 6.101 18.658 7.880 18 M_4FU_00001 HAL H 0 7.565 17.542 5.719 19 M_4FU_00001 HAK H 0 8.188 17.905 7.114 20 M_4FU_00001 H14 H 0 7.745 15.565 6.904 21 M_4FU_00001 O2 O 0 8.179 16.515 9.228 22 M_4FU_00001 H1 H 0 3.910 13.059 7.043 23 M_4FU_00001 H2 H 0 8.105 16.512 10.188 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4FU_00001 C11 C9 SING 1 M_4FU_00001 C11 C12 SING 2 M_4FU_00001 C9 C8 SING 3 M_4FU_00001 C12 C13 SING 4 M_4FU_00001 OAB C15 DOUB 5 M_4FU_00001 C8 C7 SING 6 M_4FU_00001 C8 C14 SING 7 M_4FU_00001 C7 O7 DOUB 8 M_4FU_00001 C15 C14 SING 9 M_4FU_00001 C13 C14 SING 10 M_4FU_00001 C7 O1 SING 11 M_4FU_00001 C8 H8 SING 12 M_4FU_00001 C9 H9 SING 13 M_4FU_00001 C9 HAI SING 14 M_4FU_00001 C11 H112 SING 15 M_4FU_00001 C11 H111 SING 16 M_4FU_00001 C12 HAG SING 17 M_4FU_00001 C12 H12 SING 18 M_4FU_00001 C13 HAL SING 19 M_4FU_00001 C13 HAK SING 20 M_4FU_00001 C14 H14 SING 21 M_4FU_00001 C15 O2 SING 22 M_4FU_00001 O1 H1 SING 23 M_4FU_00001 O2 H2 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4FU_00001 SMILES 'C1CCC(C(C1)C(=O)O)C(=O)O' M_4FU_00001 SMILES_CANONICAL 'C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O' M_4FU_00001 InChI ;InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+ ; M_4FU_00001 InChIKey QSAWQNUELGIYBC-OLQVQODUSA-N # _pdbx_chem_comp_model_audit.model_id M_4FU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_4HR_00001 # _pdbx_chem_comp_model.id M_4HR_00001 _pdbx_chem_comp_model.comp_id 4HR # _pdbx_chem_comp_model_reference.model_id M_4HR_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CILWEB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4HR_00001 experiment_temperature 295.0 M_4HR_00001 publication_doi 10.1016/j.molstruc.2013.09.039 M_4HR_00001 r_factor 4.13 M_4HR_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4HR_00001 C1 C 0 0.668 0.107 2.509 1 M_4HR_00001 C2 C 0 1.215 -0.843 1.700 2 M_4HR_00001 C3 C 0 2.090 -1.782 2.194 3 M_4HR_00001 C4 C 0 2.444 -1.747 3.516 4 M_4HR_00001 C5 C 0 1.903 -0.815 4.342 5 M_4HR_00001 C6 C 0 1.032 0.100 3.831 6 M_4HR_00001 BR BR 0 0.324 1.365 5.018 7 M_4HR_00001 C C 0 -0.276 1.128 1.982 8 M_4HR_00001 O O 0 -0.433 1.092 0.587 9 M_4HR_00001 H1 H 0 0.993 -0.858 0.797 10 M_4HR_00001 H2 H 0 2.439 -2.437 1.633 11 M_4HR_00001 H3 H 0 3.057 -2.364 3.848 12 M_4HR_00001 H4 H 0 2.124 -0.801 5.247 13 M_4HR_00001 H5 H 0 -1.142 0.995 2.396 14 M_4HR_00001 H6 H 0 0.042 2.008 2.239 15 M_4HR_00001 H7 H 0 0.321 1.348 0.189 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4HR_00001 BR C6 SING 1 M_4HR_00001 C5 C6 DOUB 2 M_4HR_00001 C5 C4 SING 3 M_4HR_00001 C6 C1 SING 4 M_4HR_00001 C4 C3 DOUB 5 M_4HR_00001 C1 C SING 6 M_4HR_00001 C1 C2 DOUB 7 M_4HR_00001 C O SING 8 M_4HR_00001 C3 C2 SING 9 M_4HR_00001 C2 H1 SING 10 M_4HR_00001 C3 H2 SING 11 M_4HR_00001 C4 H3 SING 12 M_4HR_00001 C5 H4 SING 13 M_4HR_00001 C H5 SING 14 M_4HR_00001 C H6 SING 15 M_4HR_00001 O H7 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4HR_00001 SMILES 'c1ccc(c(c1)CO)Br' M_4HR_00001 SMILES_CANONICAL 'c1ccc(c(c1)CO)Br' M_4HR_00001 InChI 'InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2' M_4HR_00001 InChIKey IOWGHQGLUMEZKG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4HR_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_4J8_00001 # _pdbx_chem_comp_model.id M_4J8_00001 _pdbx_chem_comp_model.comp_id 4J8 # _pdbx_chem_comp_model_reference.model_id M_4J8_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DATGIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4J8_00001 experiment_temperature 100.0 M_4J8_00001 publication_doi 10.1021/cg201300e M_4J8_00001 r_factor 3.18 M_4J8_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4J8_00001 C1 C 0 21.655 7.218 5.306 1 M_4J8_00001 C2 C 0 21.494 8.316 4.459 2 M_4J8_00001 C4 C 0 21.653 9.802 6.335 3 M_4J8_00001 C6 C 0 21.871 7.445 6.665 4 M_4J8_00001 O1 O 0 21.974 11.458 8.314 5 M_4J8_00001 S S 0 21.399 11.418 6.992 6 M_4J8_00001 O O 0 19.992 11.694 6.836 7 M_4J8_00001 N N 0 22.182 12.491 6.092 8 M_4J8_00001 C3 C 0 21.497 9.603 4.962 9 M_4J8_00001 C5 C 0 21.862 8.732 7.191 10 M_4J8_00001 C C 0 21.568 5.822 4.746 11 M_4J8_00001 H1 H 0 21.383 8.176 3.527 12 M_4J8_00001 H2 H 0 22.027 6.706 7.241 13 M_4J8_00001 H3 H 0 23.031 12.443 6.188 14 M_4J8_00001 H4 H 0 21.864 12.547 5.235 15 M_4J8_00001 H5 H 0 21.392 10.346 4.379 16 M_4J8_00001 H6 H 0 21.996 8.875 8.120 17 M_4J8_00001 H7 H 0 21.916 5.185 5.403 18 M_4J8_00001 H8 H 0 22.098 5.766 3.923 19 M_4J8_00001 H9 H 0 20.632 5.608 4.548 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4J8_00001 C C1 SING 1 M_4J8_00001 C1 C6 DOUB 2 M_4J8_00001 C1 C2 SING 3 M_4J8_00001 C6 C5 SING 4 M_4J8_00001 C2 C3 DOUB 5 M_4J8_00001 C5 C4 DOUB 6 M_4J8_00001 C3 C4 SING 7 M_4J8_00001 C4 S SING 8 M_4J8_00001 N S SING 9 M_4J8_00001 O1 S DOUB 10 M_4J8_00001 S O DOUB 11 M_4J8_00001 C2 H1 SING 12 M_4J8_00001 C6 H2 SING 13 M_4J8_00001 N H3 SING 14 M_4J8_00001 N H4 SING 15 M_4J8_00001 C3 H5 SING 16 M_4J8_00001 C5 H6 SING 17 M_4J8_00001 C H7 SING 18 M_4J8_00001 C H8 SING 19 M_4J8_00001 C H9 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4J8_00001 SMILES 'Cc1ccc(cc1)S(=O)(=O)N' M_4J8_00001 SMILES_CANONICAL 'Cc1ccc(cc1)S(=O)(=O)N' M_4J8_00001 InChI 'InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)' M_4J8_00001 InChIKey LMYRWZFENFIFIT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4J8_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_4JL_00001 # _pdbx_chem_comp_model.id M_4JL_00001 _pdbx_chem_comp_model.comp_id 4JL # _pdbx_chem_comp_model_reference.model_id M_4JL_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GAKNAH02 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4JL_00001 experiment_temperature 133.0 M_4JL_00001 publication_doi None M_4JL_00001 r_factor 4.0 M_4JL_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4JL_00001 CL CL 0 -0.634 0.954 7.089 1 M_4JL_00001 C4 C 0 0.376 2.077 7.953 2 M_4JL_00001 C3 C 0 -0.019 2.538 9.197 3 M_4JL_00001 C2 C 0 0.788 3.450 9.868 4 M_4JL_00001 C5 C 0 1.563 2.488 7.378 5 M_4JL_00001 C6 C 0 2.358 3.390 8.062 6 M_4JL_00001 C1 C 0 1.984 3.891 9.308 7 M_4JL_00001 C C 0 2.855 4.912 9.982 8 M_4JL_00001 O O 0 2.894 4.783 11.406 9 M_4JL_00001 H1 H 0 -0.850 2.177 9.560 10 M_4JL_00001 H2 H 0 0.573 3.822 10.784 11 M_4JL_00001 H3 H 0 1.797 2.096 6.593 12 M_4JL_00001 H4 H 0 3.132 3.668 7.676 13 M_4JL_00001 H5 H 0 3.653 4.920 9.607 14 M_4JL_00001 H6 H 0 2.493 5.798 9.901 15 M_4JL_00001 H7 H 0 3.171 4.119 11.608 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4JL_00001 CL C4 SING 1 M_4JL_00001 C3 C4 DOUB 2 M_4JL_00001 C3 C2 SING 3 M_4JL_00001 C4 C5 SING 4 M_4JL_00001 C2 C1 DOUB 5 M_4JL_00001 C5 C6 DOUB 6 M_4JL_00001 C1 C6 SING 7 M_4JL_00001 C1 C SING 8 M_4JL_00001 C O SING 9 M_4JL_00001 C3 H1 SING 10 M_4JL_00001 C2 H2 SING 11 M_4JL_00001 C5 H3 SING 12 M_4JL_00001 C6 H4 SING 13 M_4JL_00001 C H5 SING 14 M_4JL_00001 C H6 SING 15 M_4JL_00001 O H7 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4JL_00001 SMILES 'c1cc(ccc1CO)Cl' M_4JL_00001 SMILES_CANONICAL 'c1cc(ccc1CO)Cl' M_4JL_00001 InChI 'InChI=1S/C7H7ClO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2' M_4JL_00001 InChIKey PTHGDVCPCZKZKR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4JL_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_4JQ_00001 # _pdbx_chem_comp_model.id M_4JQ_00001 _pdbx_chem_comp_model.comp_id 4JQ # _pdbx_chem_comp_model_reference.model_id M_4JQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BEZZAJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4JQ_00001 experiment_temperature 173.0 M_4JQ_00001 publication_doi 10.1080/00387010.2011.605416 M_4JQ_00001 r_factor 4.2 M_4JQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4JQ_00001 C1 C 0 4.491 3.767 1.101 1 M_4JQ_00001 C2 C 0 3.855 4.933 1.463 2 M_4JQ_00001 C3 C 0 2.909 4.893 2.484 3 M_4JQ_00001 C4 C 0 1.317 6.139 3.790 4 M_4JQ_00001 C5 C 0 1.030 4.920 4.514 5 M_4JQ_00001 C6 C 0 1.628 3.767 4.200 6 M_4JQ_00001 C7 C 0 2.606 3.706 3.143 7 M_4JQ_00001 C8 C 0 3.269 2.536 2.760 8 M_4JQ_00001 O1 O 0 0.781 7.218 3.967 9 M_4JQ_00001 O O 0 2.274 6.086 2.807 10 M_4JQ_00001 C C 0 4.212 2.553 1.735 11 M_4JQ_00001 N N 0 4.821 1.369 1.303 12 M_4JQ_00001 H1 H 0 5.135 3.787 0.402 13 M_4JQ_00001 H2 H 0 4.057 5.751 1.024 14 M_4JQ_00001 H3 H 0 0.402 4.939 5.226 15 M_4JQ_00001 H4 H 0 1.405 2.978 4.680 16 M_4JQ_00001 H5 H 0 3.075 1.720 3.204 17 M_4JQ_00001 H6 H 0 4.952 0.716 1.987 18 M_4JQ_00001 H7 H 0 5.590 1.513 0.872 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4JQ_00001 C2 C1 DOUB 1 M_4JQ_00001 C2 C3 SING 2 M_4JQ_00001 O C3 SING 3 M_4JQ_00001 O C4 SING 4 M_4JQ_00001 O1 C4 DOUB 5 M_4JQ_00001 C1 C SING 6 M_4JQ_00001 C3 C7 DOUB 7 M_4JQ_00001 C4 C5 SING 8 M_4JQ_00001 C N SING 9 M_4JQ_00001 C C8 DOUB 10 M_4JQ_00001 C7 C8 SING 11 M_4JQ_00001 C7 C6 SING 12 M_4JQ_00001 C5 C6 DOUB 13 M_4JQ_00001 C1 H1 SING 14 M_4JQ_00001 C2 H2 SING 15 M_4JQ_00001 C5 H3 SING 16 M_4JQ_00001 C6 H4 SING 17 M_4JQ_00001 C8 H5 SING 18 M_4JQ_00001 N H6 SING 19 M_4JQ_00001 N H7 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4JQ_00001 SMILES 'c1cc(=O)oc2c1cc(cc2)N' M_4JQ_00001 SMILES_CANONICAL 'c1cc(=O)oc2c1cc(cc2)N' M_4JQ_00001 InChI 'InChI=1S/C9H7NO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,10H2' M_4JQ_00001 InChIKey ZOJAINJCZSVZGW-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4JQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_4JU_00001 # _pdbx_chem_comp_model.id M_4JU_00001 _pdbx_chem_comp_model.comp_id 4JU # _pdbx_chem_comp_model_reference.model_id M_4JU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ALAHEA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4JU_00001 experiment_temperature 297.0 M_4JU_00001 publication_doi 10.1039/b310202e M_4JU_00001 r_factor 5.88 M_4JU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4JU_00001 N1 N 0 -5.747 9.093 7.747 1 M_4JU_00001 C5 C 0 -5.583 10.140 8.770 2 M_4JU_00001 C6 C 0 -6.866 10.857 9.151 3 M_4JU_00001 C4 C 0 -4.572 11.143 8.290 4 M_4JU_00001 C3 C 0 -4.320 12.219 9.336 5 M_4JU_00001 C2 C 0 -5.582 12.929 9.774 6 M_4JU_00001 C1 C 0 -5.305 13.945 10.875 7 M_4JU_00001 C7 C 0 -6.624 11.930 10.193 8 M_4JU_00001 H1 H 0 -6.400 8.419 8.113 9 M_4JU_00001 H2 H 0 -6.110 9.438 6.864 10 M_4JU_00001 H4 H 0 -5.225 9.716 9.578 11 M_4JU_00001 H5 H 0 -7.502 10.213 9.498 12 M_4JU_00001 H6 H 0 -7.254 11.262 8.359 13 M_4JU_00001 H7 H 0 -3.739 10.689 8.089 14 M_4JU_00001 H8 H 0 -4.892 11.557 7.474 15 M_4JU_00001 H9 H 0 -3.701 12.870 8.975 16 M_4JU_00001 H10 H 0 -3.903 11.812 10.111 17 M_4JU_00001 H11 H 0 -5.932 13.418 9.000 18 M_4JU_00001 H12 H 0 -4.600 14.534 10.597 19 M_4JU_00001 H13 H 0 -6.100 14.455 11.046 20 M_4JU_00001 H14 H 0 -5.040 13.486 11.675 21 M_4JU_00001 H15 H 0 -7.458 12.396 10.365 22 M_4JU_00001 H16 H 0 -6.345 11.509 11.020 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4JU_00001 N1 C5 SING 1 M_4JU_00001 C6 C5 SING 2 M_4JU_00001 C6 C7 SING 3 M_4JU_00001 C4 C5 SING 4 M_4JU_00001 C4 C3 SING 5 M_4JU_00001 C2 C7 SING 6 M_4JU_00001 C2 C3 SING 7 M_4JU_00001 C2 C1 SING 8 M_4JU_00001 N1 H1 SING 9 M_4JU_00001 N1 H2 SING 10 M_4JU_00001 C5 H4 SING 11 M_4JU_00001 C6 H5 SING 12 M_4JU_00001 C6 H6 SING 13 M_4JU_00001 C4 H7 SING 14 M_4JU_00001 C4 H8 SING 15 M_4JU_00001 C3 H9 SING 16 M_4JU_00001 C3 H10 SING 17 M_4JU_00001 C2 H11 SING 18 M_4JU_00001 C1 H12 SING 19 M_4JU_00001 C1 H13 SING 20 M_4JU_00001 C1 H14 SING 21 M_4JU_00001 C7 H15 SING 22 M_4JU_00001 C7 H16 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4JU_00001 SMILES 'CC1CCC(CC1)N' M_4JU_00001 SMILES_CANONICAL 'CC1CCC(CC1)N' M_4JU_00001 InChI 'InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-' M_4JU_00001 InChIKey KSMVBYPXNKCPAJ-LJGSYFOKSA-N # _pdbx_chem_comp_model_audit.model_id M_4JU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_4PW_00001 # _pdbx_chem_comp_model.id M_4PW_00001 _pdbx_chem_comp_model.comp_id 4PW # _pdbx_chem_comp_model_reference.model_id M_4PW_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code AHGLPY13 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4PW_00001 experiment_temperature 30.0 M_4PW_00001 publication_doi 10.2478/s11532-006-0058-5 M_4PW_00001 r_factor 2.86 M_4PW_00001 all_atoms_have_sites Y M_4PW_00001 neutron_radiation_experiment Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4PW_00001 O3 O 0 5.102 1.659 11.925 1 M_4PW_00001 C3 C 0 4.443 2.751 12.564 2 M_4PW_00001 C2 C 0 3.226 3.137 11.704 3 M_4PW_00001 O1 O 0 2.173 3.699 12.489 4 M_4PW_00001 C4 C 0 5.420 3.929 12.774 5 M_4PW_00001 O4 O 0 4.969 4.763 13.835 6 M_4PW_00001 C5 C 0 5.507 4.804 11.530 7 M_4PW_00001 O5 O 0 4.188 5.268 11.171 8 M_4PW_00001 C6 C 0 5.900 4.020 10.281 9 M_4PW_00001 O6 O 0 4.629 3.559 9.764 10 M_4PW_00001 C1 C 0 3.611 4.120 10.595 11 M_4PW_00001 H1 H 0 5.230 0.974 12.602 12 M_4PW_00001 H2 H 0 4.083 2.450 13.560 13 M_4PW_00001 H3 H 0 2.828 2.220 11.248 14 M_4PW_00001 H4 H 0 2.259 4.668 12.587 15 M_4PW_00001 H5 H 0 6.417 3.527 12.978 16 M_4PW_00001 H6 H 0 5.226 4.372 14.688 17 M_4PW_00001 H7 H 0 6.140 5.675 11.721 18 M_4PW_00001 H8 H 0 6.380 4.650 9.527 19 M_4PW_00001 H9 H 0 6.537 3.161 10.506 20 M_4PW_00001 H10 H 0 2.750 4.411 9.992 21 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4PW_00001 O1 C2 SING 1 M_4PW_00001 C2 C1 SING 2 M_4PW_00001 C2 C3 SING 3 M_4PW_00001 C1 O6 SING 4 M_4PW_00001 C1 O5 SING 5 M_4PW_00001 O3 C3 SING 6 M_4PW_00001 O6 C6 SING 7 M_4PW_00001 C3 C4 SING 8 M_4PW_00001 O5 C5 SING 9 M_4PW_00001 C6 C5 SING 10 M_4PW_00001 C4 C5 SING 11 M_4PW_00001 C4 O4 SING 12 M_4PW_00001 O3 H1 SING 13 M_4PW_00001 C3 H2 SING 14 M_4PW_00001 C2 H3 SING 15 M_4PW_00001 O1 H4 SING 16 M_4PW_00001 C4 H5 SING 17 M_4PW_00001 O4 H6 SING 18 M_4PW_00001 C5 H7 SING 19 M_4PW_00001 C6 H8 SING 20 M_4PW_00001 C6 H9 SING 21 M_4PW_00001 C1 H10 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4PW_00001 SMILES 'C1C2C(C(C(C(O1)O2)O)O)O' M_4PW_00001 SMILES_CANONICAL 'C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O' M_4PW_00001 InChI 'InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1' M_4PW_00001 InChIKey TWNIBLMWSKIRAT-VFUOTHLCSA-N # _pdbx_chem_comp_model_audit.model_id M_4PW_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_4RF_00001 # _pdbx_chem_comp_model.id M_4RF_00001 _pdbx_chem_comp_model.comp_id 4RF # _pdbx_chem_comp_model_reference.model_id M_4RF_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SUWMAY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4RF_00001 experiment_temperature 243.0 M_4RF_00001 publication_doi 10.1107/S0108768198009392 M_4RF_00001 r_factor 7.1 M_4RF_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4RF_00001 C10 C 0 7.573 11.566 30.669 1 M_4RF_00001 C13 C 0 7.066 9.626 34.025 2 M_4RF_00001 C15 C 0 6.294 8.755 36.276 3 M_4RF_00001 C20 C 0 5.197 7.189 40.500 4 M_4RF_00001 C22 C 0 4.509 6.591 42.695 5 M_4RF_00001 C24 C 0 3.342 6.363 43.575 6 M_4RF_00001 C26 C 0 2.513 5.439 45.796 7 M_4RF_00001 C28 C 0 1.710 4.448 48.015 8 M_4RF_00001 C01 C 0 11.702 15.508 20.707 9 M_4RF_00001 C02 C 0 10.616 15.458 21.754 10 M_4RF_00001 C03 C 0 10.913 14.542 22.913 11 M_4RF_00001 C04 C 0 9.848 14.519 23.988 12 M_4RF_00001 C05 C 0 10.152 13.574 25.132 13 M_4RF_00001 C06 C 0 9.107 13.559 26.234 14 M_4RF_00001 C07 C 0 9.389 12.595 27.361 15 M_4RF_00001 C08 C 0 8.343 12.573 28.456 16 M_4RF_00001 C09 C 0 8.621 11.597 29.588 17 M_4RF_00001 C11 C 0 7.858 10.599 31.801 18 M_4RF_00001 C12 C 0 6.783 10.566 32.869 19 M_4RF_00001 C14 C 0 5.957 9.617 35.063 20 M_4RF_00001 C16 C 0 5.193 8.697 37.274 21 M_4RF_00001 O17 O 0 4.029 8.915 37.062 22 M_4RF_00001 O18 O 0 5.621 8.389 38.507 23 M_4RF_00001 C19 C 0 4.638 8.192 39.532 24 M_4RF_00001 O21 O 0 4.136 6.969 41.450 25 M_4RF_00001 O23 O 0 5.662 6.453 42.995 26 M_4RF_00001 C25 C 0 3.640 5.491 44.777 27 M_4RF_00001 C27 C 0 2.792 4.484 46.945 28 M_4RF_00001 C29 C 0 1.994 3.476 49.146 29 M_4RF_00001 C30 C 0 0.943 3.448 50.228 30 M_4RF_00001 C31 C 0 1.232 2.483 51.356 31 M_4RF_00001 C32 C 0 0.186 2.462 52.453 32 M_4RF_00001 C33 C 0 0.481 1.497 53.591 33 M_4RF_00001 C34 C 0 -0.560 1.467 54.677 34 M_4RF_00001 C35 C 0 -0.254 0.503 55.805 35 M_4RF_00001 C36 C 0 -1.296 0.457 56.900 36 M_4RF_00001 C37 C 0 -0.987 -0.499 58.026 37 M_4RF_00001 C38 C 0 -2.043 -0.528 59.113 38 M_4RF_00001 C39 C 0 5.588 5.864 39.862 39 M_4RF_00001 O40 O 0 4.453 5.442 39.044 40 M_4RF_00001 C41 C 0 4.541 4.214 38.503 41 M_4RF_00001 O42 O 0 5.479 3.477 38.631 42 M_4RF_00001 C43 C 0 3.289 3.880 37.701 43 M_4RF_00001 C44 C 0 2.977 4.927 36.639 44 M_4RF_00001 C45 C 0 4.042 5.025 35.575 45 M_4RF_00001 C46 C 0 3.730 5.997 34.448 46 M_4RF_00001 C47 C 0 4.786 6.049 33.367 47 M_4RF_00001 C48 C 0 4.498 6.991 32.218 48 M_4RF_00001 C49 C 0 5.550 7.007 31.136 49 M_4RF_00001 C50 C 0 5.266 7.957 29.986 50 M_4RF_00001 C51 C 0 6.310 7.981 28.899 51 M_4RF_00001 C52 C 0 6.036 8.944 27.762 52 M_4RF_00001 C53 C 0 7.069 8.974 26.672 53 M_4RF_00001 C54 C 0 6.781 9.955 25.550 54 M_4RF_00001 C55 C 0 7.810 9.986 24.453 55 M_4RF_00001 C56 C 0 7.518 10.974 23.346 56 M_4RF_00001 C57 C 0 8.546 11.014 22.238 57 M_4RF_00001 H1 H 0 6.733 11.387 30.237 58 M_4RF_00001 H2 H 0 7.410 12.423 31.071 59 M_4RF_00001 H3 H 0 7.816 9.967 34.523 60 M_4RF_00001 H4 H 0 7.266 8.764 33.653 61 M_4RF_00001 H5 H 0 6.985 9.107 36.843 62 M_4RF_00001 H6 H 0 6.414 7.846 35.977 63 M_4RF_00001 H7 H 0 5.971 7.419 41.024 64 M_4RF_00001 H8 H 0 2.695 5.953 42.989 65 M_4RF_00001 H9 H 0 3.045 7.208 43.928 66 M_4RF_00001 H10 H 0 2.317 6.297 46.192 67 M_4RF_00001 H11 H 0 1.749 5.150 45.293 68 M_4RF_00001 H12 H 0 0.953 4.108 47.537 69 M_4RF_00001 H13 H 0 1.551 5.301 48.427 70 M_4RF_00001 H14 H 0 11.972 14.708 20.260 71 M_4RF_00001 H15 H 0 11.471 15.995 19.910 72 M_4RF_00001 H16 H 0 12.464 15.881 21.187 73 M_4RF_00001 H17 H 0 10.282 16.229 22.234 74 M_4RF_00001 H18 H 0 9.882 15.065 21.267 75 M_4RF_00001 H19 H 0 11.695 14.856 23.362 76 M_4RF_00001 H20 H 0 11.082 13.690 22.512 77 M_4RF_00001 H21 H 0 9.055 14.235 23.531 78 M_4RF_00001 H22 H 0 9.708 15.369 24.421 79 M_4RF_00001 H23 H 0 10.947 13.870 25.585 80 M_4RF_00001 H24 H 0 10.279 12.695 24.763 81 M_4RF_00001 H25 H 0 8.948 14.408 26.656 82 M_4RF_00001 H26 H 0 8.230 13.436 25.867 83 M_4RF_00001 H27 H 0 10.215 12.790 27.808 84 M_4RF_00001 H28 H 0 9.552 11.751 26.926 85 M_4RF_00001 H29 H 0 8.222 13.424 28.892 86 M_4RF_00001 H30 H 0 7.529 12.337 28.002 87 M_4RF_00001 H31 H 0 8.751 10.743 29.158 88 M_4RF_00001 H32 H 0 9.466 11.846 29.967 89 M_4RF_00001 H33 H 0 8.016 9.736 31.401 90 M_4RF_00001 H34 H 0 8.659 10.889 32.239 91 M_4RF_00001 H35 H 0 6.613 11.413 33.282 92 M_4RF_00001 H36 H 0 5.970 10.362 32.404 93 M_4RF_00001 H37 H 0 5.747 10.490 35.413 94 M_4RF_00001 H38 H 0 5.160 9.305 34.624 95 M_4RF_00001 H39 H 0 4.446 8.992 40.037 96 M_4RF_00001 H40 H 0 3.861 7.953 39.022 97 M_4RF_00001 H41 H 0 4.416 5.838 45.225 98 M_4RF_00001 H42 H 0 3.890 4.629 44.423 99 M_4RF_00001 H43 H 0 3.001 3.646 46.530 100 M_4RF_00001 H44 H 0 3.599 4.720 47.408 101 M_4RF_00001 H45 H 0 2.137 2.623 48.737 102 M_4RF_00001 H46 H 0 2.851 3.667 49.535 103 M_4RF_00001 H47 H 0 0.125 3.218 49.780 104 M_4RF_00001 H48 H 0 0.771 4.291 50.646 105 M_4RF_00001 H49 H 0 1.377 1.645 50.912 106 M_4RF_00001 H50 H 0 2.098 2.656 51.734 107 M_4RF_00001 H51 H 0 -0.615 2.161 52.000 108 M_4RF_00001 H52 H 0 0.051 3.307 52.882 109 M_4RF_00001 H53 H 0 1.318 1.732 53.994 110 M_4RF_00001 H54 H 0 0.619 0.670 53.120 111 M_4RF_00001 H55 H 0 -1.352 1.176 54.219 112 M_4RF_00001 H56 H 0 -0.756 2.298 55.113 113 M_4RF_00001 H57 H 0 -0.111 -0.347 55.387 114 M_4RF_00001 H58 H 0 0.547 0.728 56.277 115 M_4RF_00001 H59 H 0 -1.436 1.291 57.357 116 M_4RF_00001 H60 H 0 -2.110 0.192 56.467 117 M_4RF_00001 H61 H 0 -0.881 -1.315 57.538 118 M_4RF_00001 H62 H 0 -0.228 -0.241 58.557 119 M_4RF_00001 H63 H 0 -2.893 -0.822 58.767 120 M_4RF_00001 H64 H 0 -1.819 -1.157 59.806 121 M_4RF_00001 H65 H 0 -2.183 0.325 59.532 122 M_4RF_00001 H66 H 0 6.336 5.940 39.260 123 M_4RF_00001 H67 H 0 5.617 5.243 40.601 124 M_4RF_00001 H68 H 0 2.582 3.817 38.349 125 M_4RF_00001 H69 H 0 3.580 3.128 37.165 126 M_4RF_00001 H70 H 0 2.782 5.765 37.077 127 M_4RF_00001 H71 H 0 2.202 4.651 36.146 128 M_4RF_00001 H72 H 0 4.278 4.180 35.171 129 M_4RF_00001 H73 H 0 4.846 5.277 36.041 130 M_4RF_00001 H74 H 0 2.891 5.833 34.015 131 M_4RF_00001 H75 H 0 3.596 6.837 34.897 132 M_4RF_00001 H76 H 0 5.575 6.334 33.834 133 M_4RF_00001 H77 H 0 4.983 5.192 32.984 134 M_4RF_00001 H78 H 0 4.317 7.821 32.658 135 M_4RF_00001 H79 H 0 3.656 6.818 31.792 136 M_4RF_00001 H80 H 0 5.702 6.142 30.753 137 M_4RF_00001 H81 H 0 6.382 7.233 31.554 138 M_4RF_00001 H82 H 0 5.131 8.816 30.406 139 M_4RF_00001 H83 H 0 4.387 7.820 29.625 140 M_4RF_00001 H84 H 0 6.488 7.135 28.477 141 M_4RF_00001 H85 H 0 7.152 8.194 29.315 142 M_4RF_00001 H86 H 0 5.937 9.781 28.223 143 M_4RF_00001 H87 H 0 5.172 8.770 27.389 144 M_4RF_00001 H88 H 0 7.243 8.122 26.270 145 M_4RF_00001 H89 H 0 7.903 9.191 27.096 146 M_4RF_00001 H90 H 0 5.992 9.688 25.069 147 M_4RF_00001 H91 H 0 6.646 10.791 26.004 148 M_4RF_00001 H92 H 0 7.997 9.141 24.034 149 M_4RF_00001 H93 H 0 8.627 10.215 24.904 150 M_4RF_00001 H94 H 0 6.676 10.787 22.927 151 M_4RF_00001 H95 H 0 7.336 11.780 23.825 152 M_4RF_00001 H96 H 0 8.667 10.234 21.686 153 M_4RF_00001 H97 H 0 8.297 11.632 21.541 154 M_4RF_00001 H98 H 0 9.398 11.186 22.645 155 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4RF_00001 C57 C56 SING 1 M_4RF_00001 C55 C56 SING 2 M_4RF_00001 C55 C54 SING 3 M_4RF_00001 C53 C54 SING 4 M_4RF_00001 C53 C52 SING 5 M_4RF_00001 C52 C51 SING 6 M_4RF_00001 C51 C50 SING 7 M_4RF_00001 C49 C48 SING 8 M_4RF_00001 C49 C50 SING 9 M_4RF_00001 C35 C36 SING 10 M_4RF_00001 C35 C34 SING 11 M_4RF_00001 C48 C47 SING 12 M_4RF_00001 C33 C34 SING 13 M_4RF_00001 C33 C32 SING 14 M_4RF_00001 C37 C36 SING 15 M_4RF_00001 C37 C38 SING 16 M_4RF_00001 C46 C47 SING 17 M_4RF_00001 C46 C45 SING 18 M_4RF_00001 C32 C31 SING 19 M_4RF_00001 C45 C44 SING 20 M_4RF_00001 C31 C30 SING 21 M_4RF_00001 C44 C43 SING 22 M_4RF_00001 C43 C41 SING 23 M_4RF_00001 C30 C29 SING 24 M_4RF_00001 C29 C28 SING 25 M_4RF_00001 C14 C13 SING 26 M_4RF_00001 C14 C15 SING 27 M_4RF_00001 C13 C12 SING 28 M_4RF_00001 C41 O40 SING 29 M_4RF_00001 C41 O42 DOUB 30 M_4RF_00001 C15 C16 SING 31 M_4RF_00001 O40 C39 SING 32 M_4RF_00001 C28 C27 SING 33 M_4RF_00001 C12 C11 SING 34 M_4RF_00001 C27 C26 SING 35 M_4RF_00001 C16 O18 SING 36 M_4RF_00001 C16 O17 DOUB 37 M_4RF_00001 O18 C19 SING 38 M_4RF_00001 C39 C20 SING 39 M_4RF_00001 C11 C10 SING 40 M_4RF_00001 C26 C25 SING 41 M_4RF_00001 C25 C24 SING 42 M_4RF_00001 C20 C19 SING 43 M_4RF_00001 C20 O21 SING 44 M_4RF_00001 C01 C02 SING 45 M_4RF_00001 C10 C09 SING 46 M_4RF_00001 O23 C22 DOUB 47 M_4RF_00001 C22 C24 SING 48 M_4RF_00001 C22 O21 SING 49 M_4RF_00001 C09 C08 SING 50 M_4RF_00001 C03 C02 SING 51 M_4RF_00001 C03 C04 SING 52 M_4RF_00001 C06 C07 SING 53 M_4RF_00001 C06 C05 SING 54 M_4RF_00001 C04 C05 SING 55 M_4RF_00001 C08 C07 SING 56 M_4RF_00001 C10 H1 SING 57 M_4RF_00001 C10 H2 SING 58 M_4RF_00001 C13 H3 SING 59 M_4RF_00001 C13 H4 SING 60 M_4RF_00001 C15 H5 SING 61 M_4RF_00001 C15 H6 SING 62 M_4RF_00001 C20 H7 SING 63 M_4RF_00001 C24 H8 SING 64 M_4RF_00001 C24 H9 SING 65 M_4RF_00001 C26 H10 SING 66 M_4RF_00001 C26 H11 SING 67 M_4RF_00001 C28 H12 SING 68 M_4RF_00001 C28 H13 SING 69 M_4RF_00001 C01 H14 SING 70 M_4RF_00001 C01 H15 SING 71 M_4RF_00001 C01 H16 SING 72 M_4RF_00001 C02 H17 SING 73 M_4RF_00001 C02 H18 SING 74 M_4RF_00001 C03 H19 SING 75 M_4RF_00001 C03 H20 SING 76 M_4RF_00001 C04 H21 SING 77 M_4RF_00001 C04 H22 SING 78 M_4RF_00001 C05 H23 SING 79 M_4RF_00001 C05 H24 SING 80 M_4RF_00001 C06 H25 SING 81 M_4RF_00001 C06 H26 SING 82 M_4RF_00001 C07 H27 SING 83 M_4RF_00001 C07 H28 SING 84 M_4RF_00001 C08 H29 SING 85 M_4RF_00001 C08 H30 SING 86 M_4RF_00001 C09 H31 SING 87 M_4RF_00001 C09 H32 SING 88 M_4RF_00001 C11 H33 SING 89 M_4RF_00001 C11 H34 SING 90 M_4RF_00001 C12 H35 SING 91 M_4RF_00001 C12 H36 SING 92 M_4RF_00001 C14 H37 SING 93 M_4RF_00001 C14 H38 SING 94 M_4RF_00001 C19 H39 SING 95 M_4RF_00001 C19 H40 SING 96 M_4RF_00001 C25 H41 SING 97 M_4RF_00001 C25 H42 SING 98 M_4RF_00001 C27 H43 SING 99 M_4RF_00001 C27 H44 SING 100 M_4RF_00001 C29 H45 SING 101 M_4RF_00001 C29 H46 SING 102 M_4RF_00001 C30 H47 SING 103 M_4RF_00001 C30 H48 SING 104 M_4RF_00001 C31 H49 SING 105 M_4RF_00001 C31 H50 SING 106 M_4RF_00001 C32 H51 SING 107 M_4RF_00001 C32 H52 SING 108 M_4RF_00001 C33 H53 SING 109 M_4RF_00001 C33 H54 SING 110 M_4RF_00001 C34 H55 SING 111 M_4RF_00001 C34 H56 SING 112 M_4RF_00001 C35 H57 SING 113 M_4RF_00001 C35 H58 SING 114 M_4RF_00001 C36 H59 SING 115 M_4RF_00001 C36 H60 SING 116 M_4RF_00001 C37 H61 SING 117 M_4RF_00001 C37 H62 SING 118 M_4RF_00001 C38 H63 SING 119 M_4RF_00001 C38 H64 SING 120 M_4RF_00001 C38 H65 SING 121 M_4RF_00001 C39 H66 SING 122 M_4RF_00001 C39 H67 SING 123 M_4RF_00001 C43 H68 SING 124 M_4RF_00001 C43 H69 SING 125 M_4RF_00001 C44 H70 SING 126 M_4RF_00001 C44 H71 SING 127 M_4RF_00001 C45 H72 SING 128 M_4RF_00001 C45 H73 SING 129 M_4RF_00001 C46 H74 SING 130 M_4RF_00001 C46 H75 SING 131 M_4RF_00001 C47 H76 SING 132 M_4RF_00001 C47 H77 SING 133 M_4RF_00001 C48 H78 SING 134 M_4RF_00001 C48 H79 SING 135 M_4RF_00001 C49 H80 SING 136 M_4RF_00001 C49 H81 SING 137 M_4RF_00001 C50 H82 SING 138 M_4RF_00001 C50 H83 SING 139 M_4RF_00001 C51 H84 SING 140 M_4RF_00001 C51 H85 SING 141 M_4RF_00001 C52 H86 SING 142 M_4RF_00001 C52 H87 SING 143 M_4RF_00001 C53 H88 SING 144 M_4RF_00001 C53 H89 SING 145 M_4RF_00001 C54 H90 SING 146 M_4RF_00001 C54 H91 SING 147 M_4RF_00001 C55 H92 SING 148 M_4RF_00001 C55 H93 SING 149 M_4RF_00001 C56 H94 SING 150 M_4RF_00001 C56 H95 SING 151 M_4RF_00001 C57 H96 SING 152 M_4RF_00001 C57 H97 SING 153 M_4RF_00001 C57 H98 SING 154 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4RF_00001 SMILES 'CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC' M_4RF_00001 SMILES_CANONICAL 'CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC' M_4RF_00001 InChI ;InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 ; M_4RF_00001 InChIKey PVNIQBQSYATKKL-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4RF_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_4TX_00001 # _pdbx_chem_comp_model.id M_4TX_00001 _pdbx_chem_comp_model.comp_id 4TX # _pdbx_chem_comp_model_reference.model_id M_4TX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAPVOA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_4TX_00001 experiment_temperature 296.0 M_4TX_00001 publication_doi None M_4TX_00001 r_factor 5.79 M_4TX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_4TX_00001 C8 C 0 10.688 3.781 3.958 1 M_4TX_00001 C6 C 0 11.409 3.803 1.235 2 M_4TX_00001 C5 C 0 11.502 3.876 -0.270 3 M_4TX_00001 C1 C 0 13.152 4.013 -2.223 4 M_4TX_00001 C9 C 0 10.298 3.788 5.295 5 M_4TX_00001 C10 C 0 8.954 3.862 5.573 6 M_4TX_00001 C11 C 0 8.036 3.924 4.570 7 M_4TX_00001 O O 0 11.356 3.375 -3.676 8 M_4TX_00001 C C 0 12.314 3.033 -2.997 9 M_4TX_00001 O1 O 0 12.665 1.782 -2.890 10 M_4TX_00001 C2 C 0 12.801 5.433 -2.661 11 M_4TX_00001 C3 C 0 14.664 3.742 -2.528 12 M_4TX_00001 C4 C 0 12.916 3.799 -0.724 13 M_4TX_00001 O2 O 0 10.034 3.841 1.610 14 M_4TX_00001 C7 C 0 9.757 3.844 2.944 15 M_4TX_00001 C12 C 0 8.384 3.916 3.239 16 M_4TX_00001 C13 C 0 7.368 3.974 2.119 17 M_4TX_00001 C14 C 0 11.338 3.725 6.389 18 M_4TX_00001 H13 H 0 11.592 3.734 3.747 19 M_4TX_00001 H12 H 0 11.882 4.551 1.632 20 M_4TX_00001 H11 H 0 11.815 2.982 1.554 21 M_4TX_00001 H10 H 0 11.109 4.708 -0.577 22 M_4TX_00001 H9 H 0 10.998 3.144 -0.658 23 M_4TX_00001 H14 H 0 8.669 3.869 6.458 24 M_4TX_00001 H15 H 0 7.135 3.974 4.793 25 M_4TX_00001 H H 0 12.198 1.324 -3.384 26 M_4TX_00001 H2 H 0 13.329 6.061 -2.162 27 M_4TX_00001 H3 H 0 12.987 5.533 -3.599 28 M_4TX_00001 H1 H 0 11.869 5.597 -2.500 29 M_4TX_00001 H4 H 0 14.820 3.826 -3.473 30 M_4TX_00001 H5 H 0 15.205 4.382 -2.059 31 M_4TX_00001 H6 H 0 14.896 2.856 -2.243 32 M_4TX_00001 H7 H 0 13.428 4.464 -0.237 33 M_4TX_00001 H8 H 0 13.267 2.928 -0.480 34 M_4TX_00001 H16 H 0 7.403 3.158 1.612 35 M_4TX_00001 H18 H 0 7.569 4.716 1.543 36 M_4TX_00001 H17 H 0 6.490 4.085 2.489 37 M_4TX_00001 H19 H 0 11.876 4.520 6.364 38 M_4TX_00001 H21 H 0 10.902 3.661 7.242 39 M_4TX_00001 H20 H 0 11.897 2.956 6.258 40 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_4TX_00001 C10 C11 DOUB 1 M_4TX_00001 C10 C9 SING 2 M_4TX_00001 C11 C12 SING 3 M_4TX_00001 C14 C9 SING 4 M_4TX_00001 C9 C8 DOUB 5 M_4TX_00001 C12 C13 SING 6 M_4TX_00001 C12 C7 DOUB 7 M_4TX_00001 C8 C7 SING 8 M_4TX_00001 C7 O2 SING 9 M_4TX_00001 O2 C6 SING 10 M_4TX_00001 C6 C5 SING 11 M_4TX_00001 C5 C4 SING 12 M_4TX_00001 C4 C1 SING 13 M_4TX_00001 C3 C1 SING 14 M_4TX_00001 C2 C1 SING 15 M_4TX_00001 C1 C SING 16 M_4TX_00001 C O DOUB 17 M_4TX_00001 C O1 SING 18 M_4TX_00001 C8 H13 SING 19 M_4TX_00001 C6 H12 SING 20 M_4TX_00001 C6 H11 SING 21 M_4TX_00001 C5 H10 SING 22 M_4TX_00001 C5 H9 SING 23 M_4TX_00001 C10 H14 SING 24 M_4TX_00001 C11 H15 SING 25 M_4TX_00001 O1 H SING 26 M_4TX_00001 C2 H2 SING 27 M_4TX_00001 C2 H3 SING 28 M_4TX_00001 C2 H1 SING 29 M_4TX_00001 C3 H4 SING 30 M_4TX_00001 C3 H5 SING 31 M_4TX_00001 C3 H6 SING 32 M_4TX_00001 C4 H7 SING 33 M_4TX_00001 C4 H8 SING 34 M_4TX_00001 C13 H16 SING 35 M_4TX_00001 C13 H18 SING 36 M_4TX_00001 C13 H17 SING 37 M_4TX_00001 C14 H19 SING 38 M_4TX_00001 C14 H21 SING 39 M_4TX_00001 C14 H20 SING 40 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_4TX_00001 SMILES 'Cc1ccc(c(c1)OCCCC(C)(C)C(=O)O)C' M_4TX_00001 SMILES_CANONICAL 'Cc1ccc(c(c1)OCCCC(C)(C)C(=O)O)C' M_4TX_00001 InChI ;InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) ; M_4TX_00001 InChIKey HEMJJKBWTPKOJG-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_4TX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_51X_00001 # _pdbx_chem_comp_model.id M_51X_00001 _pdbx_chem_comp_model.comp_id 51X # _pdbx_chem_comp_model_reference.model_id M_51X_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CEFZEU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_51X_00001 experiment_temperature 293.0 M_51X_00001 publication_doi 10.1107/S1600536812038032 M_51X_00001 r_factor 4.02 M_51X_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_51X_00001 C3 C 0 -5.428 10.279 -1.092 1 M_51X_00001 C4 C 0 -6.019 9.896 -2.434 2 M_51X_00001 C5 C 0 -8.437 9.507 -2.026 3 M_51X_00001 C6 C 0 -9.273 8.313 -1.786 4 M_51X_00001 C7 C 0 -10.595 8.210 -1.424 5 M_51X_00001 C8 C 0 -11.103 6.938 -1.232 6 M_51X_00001 C9 C 0 -10.319 5.800 -1.401 7 M_51X_00001 C10 C 0 -8.986 5.908 -1.773 8 M_51X_00001 C11 C 0 -8.486 7.178 -1.953 9 M_51X_00001 C12 C 0 -7.115 7.643 -2.291 10 M_51X_00001 O O 0 -4.718 11.216 -0.991 11 M_51X_00001 N1 N 0 -7.170 9.028 -2.323 12 M_51X_00001 O1 O 0 -6.121 6.991 -2.509 13 M_51X_00001 O2 O 0 -8.732 10.681 -1.996 14 M_51X_00001 H4 H 0 -5.339 9.450 -2.961 15 M_51X_00001 H5 H 0 -6.278 10.704 -2.906 16 M_51X_00001 H6 H 0 -11.126 8.965 -1.313 17 M_51X_00001 H7 H 0 -11.994 6.840 -0.983 18 M_51X_00001 H8 H 0 -10.691 4.960 -1.262 19 M_51X_00001 H9 H 0 -8.455 5.155 -1.895 20 M_51X_00001 OXT O 0 -5.707 9.474 -0.132 21 M_51X_00001 HXT H 0 -5.235 9.716 0.724 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_51X_00001 O1 C12 DOUB 1 M_51X_00001 C10 C9 DOUB 2 M_51X_00001 C10 C11 SING 3 M_51X_00001 C9 C8 SING 4 M_51X_00001 C12 C11 SING 5 M_51X_00001 C12 N1 SING 6 M_51X_00001 C11 C6 DOUB 7 M_51X_00001 C8 C7 DOUB 8 M_51X_00001 C3 O DOUB 9 M_51X_00001 C3 C4 SING 10 M_51X_00001 N1 C4 SING 11 M_51X_00001 N1 C5 SING 12 M_51X_00001 C6 C7 SING 13 M_51X_00001 C6 C5 SING 14 M_51X_00001 C5 O2 DOUB 15 M_51X_00001 C4 H4 SING 16 M_51X_00001 C4 H5 SING 17 M_51X_00001 C7 H6 SING 18 M_51X_00001 C8 H7 SING 19 M_51X_00001 C9 H8 SING 20 M_51X_00001 C10 H9 SING 21 M_51X_00001 C3 OXT SING 22 M_51X_00001 OXT HXT SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_51X_00001 SMILES 'c1ccc2c(c1)C(=O)N(C2=O)CC(=O)O' M_51X_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)N(C2=O)CC(=O)O' M_51X_00001 InChI 'InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)' M_51X_00001 InChIKey WQINSVOOIJDOLJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_51X_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_53C_00001 # _pdbx_chem_comp_model.id M_53C_00001 _pdbx_chem_comp_model.comp_id 53C # _pdbx_chem_comp_model_reference.model_id M_53C_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code JIVREL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_53C_00001 experiment_temperature 295.0 M_53C_00001 publication_doi 10.1021/ja00017a028 M_53C_00001 r_factor 4.8 M_53C_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_53C_00001 C01 C 0 1.357 -6.175 -4.918 1 M_53C_00001 C02 C 0 2.543 -7.060 -5.024 2 M_53C_00001 C03 C 0 2.973 -7.572 -6.358 3 M_53C_00001 C04 C 0 2.350 -7.175 -7.546 4 M_53C_00001 C05 C 0 2.768 -7.715 -8.741 5 M_53C_00001 C06 C 0 3.789 -8.663 -8.786 6 M_53C_00001 C07 C 0 4.417 -9.048 -7.609 7 M_53C_00001 C08 C 0 4.011 -8.505 -6.397 8 M_53C_00001 O09 O 0 5.414 -9.979 -7.690 9 M_53C_00001 O10 O 0 3.172 -7.358 -4.024 10 M_53C_00001 H1 H 0 0.546 -6.660 -5.293 11 M_53C_00001 H2 H 0 1.144 -5.916 -3.972 12 M_53C_00001 H3 H 0 1.463 -5.324 -5.461 13 M_53C_00001 H4 H 0 1.597 -6.502 -7.534 14 M_53C_00001 H5 H 0 2.328 -7.424 -9.609 15 M_53C_00001 H6 H 0 4.075 -9.064 -9.684 16 M_53C_00001 H7 H 0 4.473 -8.796 -5.533 17 M_53C_00001 H8 H 0 5.871 -10.063 -6.866 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_53C_00001 C05 C04 DOUB 1 M_53C_00001 C05 C06 SING 2 M_53C_00001 C04 C03 SING 3 M_53C_00001 C01 C02 SING 4 M_53C_00001 C06 C07 DOUB 5 M_53C_00001 C03 C02 SING 6 M_53C_00001 C03 C08 DOUB 7 M_53C_00001 C02 O10 DOUB 8 M_53C_00001 C07 C08 SING 9 M_53C_00001 C07 O09 SING 10 M_53C_00001 C01 H1 SING 11 M_53C_00001 C01 H2 SING 12 M_53C_00001 C01 H3 SING 13 M_53C_00001 C04 H4 SING 14 M_53C_00001 C05 H5 SING 15 M_53C_00001 C06 H6 SING 16 M_53C_00001 C08 H7 SING 17 M_53C_00001 O09 H8 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_53C_00001 SMILES 'CC(=O)c1cccc(c1)O' M_53C_00001 SMILES_CANONICAL 'CC(=O)c1cccc(c1)O' M_53C_00001 InChI 'InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3' M_53C_00001 InChIKey LUJMEECXHPYQOF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_53C_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_54L_00001 # _pdbx_chem_comp_model.id M_54L_00001 _pdbx_chem_comp_model.comp_id 54L # _pdbx_chem_comp_model_reference.model_id M_54L_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZEHGEY # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_54L_00001 experiment_temperature 295.0 M_54L_00001 publication_doi 10.1039/p29950001321 M_54L_00001 r_factor 6.3 M_54L_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_54L_00001 C38 C 0 7.080 1.224 15.062 1 M_54L_00001 O39 O 0 6.386 0.218 15.206 2 M_54L_00001 C40 C 0 7.267 2.241 16.149 3 M_54L_00001 C41 C 0 6.574 1.937 17.435 4 M_54L_00001 C42 C 0 6.828 2.965 18.428 5 M_54L_00001 C43 C 0 7.027 3.827 19.206 6 M_54L_00001 H2 H 0 6.972 2.971 15.853 7 M_54L_00001 H3 H 0 8.138 2.253 16.397 8 M_54L_00001 H4 H 0 5.675 1.908 17.185 9 M_54L_00001 H5 H 0 6.931 1.178 17.865 10 M_54L_00001 H6 H 0 7.322 4.597 19.932 11 M_54L_00001 O1 O 0 7.726 1.506 13.988 12 M_54L_00001 H1 H 0 7.644 0.816 13.243 13 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_54L_00001 C41 C40 SING 1 M_54L_00001 C41 C42 SING 2 M_54L_00001 C38 C40 SING 3 M_54L_00001 C38 O39 DOUB 4 M_54L_00001 C42 C43 TRIP 5 M_54L_00001 C40 H2 SING 6 M_54L_00001 C40 H3 SING 7 M_54L_00001 C41 H4 SING 8 M_54L_00001 C41 H5 SING 9 M_54L_00001 C43 H6 SING 10 M_54L_00001 C38 O1 SING 11 M_54L_00001 O1 H1 SING 12 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_54L_00001 SMILES 'C#CCCC(=O)O' M_54L_00001 SMILES_CANONICAL 'C#CCCC(=O)O' M_54L_00001 InChI 'InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)' M_54L_00001 InChIKey MLBYLEUJXUBIJJ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_54L_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_54U_00001 # _pdbx_chem_comp_model.id M_54U_00001 _pdbx_chem_comp_model.comp_id 54U # _pdbx_chem_comp_model_reference.model_id M_54U_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MIHWAD # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_54U_00001 experiment_temperature 173.0 M_54U_00001 publication_doi 10.1107/S1600536813028031 M_54U_00001 r_factor 4.05 M_54U_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_54U_00001 C10 C 0 5.584 6.086 5.187 1 M_54U_00001 C13 C 0 3.744 8.116 5.501 2 M_54U_00001 C01 C 0 2.045 -0.121 5.248 3 M_54U_00001 C02 C 0 3.324 0.373 5.879 4 M_54U_00001 N03 N 0 3.403 1.672 6.194 5 M_54U_00001 C04 C 0 2.329 2.642 5.985 6 M_54U_00001 C05 C 0 2.881 3.898 5.346 7 M_54U_00001 N06 N 0 3.967 4.467 6.155 8 M_54U_00001 C07 C 0 5.052 3.494 6.256 9 M_54U_00001 C08 C 0 4.550 2.223 6.920 10 M_54U_00001 C09 C 0 4.343 5.783 5.746 11 M_54U_00001 C11 C 0 5.912 7.385 4.817 12 M_54U_00001 C12 C 0 4.995 8.413 4.975 13 M_54U_00001 C14 C 0 3.430 6.826 5.903 14 M_54U_00001 O15 O 0 5.358 9.673 4.584 15 M_54U_00001 O16 O 0 4.259 -0.405 6.109 16 M_54U_00001 H1 H 0 6.205 5.405 5.060 17 M_54U_00001 H2 H 0 3.110 8.791 5.586 18 M_54U_00001 H3 H 0 1.917 0.312 4.401 19 M_54U_00001 H4 H 0 1.305 0.080 5.825 20 M_54U_00001 H5 H 0 2.099 -1.071 5.118 21 M_54U_00001 H6 H 0 1.919 2.863 6.835 22 M_54U_00001 H7 H 0 2.171 4.553 5.254 23 M_54U_00001 H8 H 0 5.779 3.870 6.778 24 M_54U_00001 H9 H 0 5.390 3.289 5.370 25 M_54U_00001 H10 H 0 4.291 2.417 7.835 26 M_54U_00001 H11 H 0 5.264 1.566 6.942 27 M_54U_00001 H12 H 0 6.752 7.565 4.462 28 M_54U_00001 H13 H 0 2.599 6.654 6.282 29 M_54U_00001 H14 H 0 4.936 10.226 5.018 30 M_54U_00001 H15 H 0 1.648 2.257 5.413 31 M_54U_00001 H16 H 0 3.214 3.690 4.459 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_54U_00001 C11 C10 DOUB 1 M_54U_00001 C11 C12 SING 2 M_54U_00001 C10 C09 SING 3 M_54U_00001 C07 C08 SING 4 M_54U_00001 C07 N06 SING 5 M_54U_00001 O15 C12 SING 6 M_54U_00001 C12 C13 DOUB 7 M_54U_00001 C08 N03 SING 8 M_54U_00001 C09 N06 SING 9 M_54U_00001 C09 C14 DOUB 10 M_54U_00001 C01 C02 SING 11 M_54U_00001 N06 C05 SING 12 M_54U_00001 N03 C02 SING 13 M_54U_00001 N03 C04 SING 14 M_54U_00001 C02 O16 DOUB 15 M_54U_00001 C13 C14 SING 16 M_54U_00001 C05 C04 SING 17 M_54U_00001 C10 H1 SING 18 M_54U_00001 C13 H2 SING 19 M_54U_00001 C01 H3 SING 20 M_54U_00001 C01 H4 SING 21 M_54U_00001 C01 H5 SING 22 M_54U_00001 C04 H6 SING 23 M_54U_00001 C05 H7 SING 24 M_54U_00001 C07 H8 SING 25 M_54U_00001 C07 H9 SING 26 M_54U_00001 C08 H10 SING 27 M_54U_00001 C08 H11 SING 28 M_54U_00001 C11 H12 SING 29 M_54U_00001 C14 H13 SING 30 M_54U_00001 O15 H14 SING 31 M_54U_00001 C04 H15 SING 32 M_54U_00001 C05 H16 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_54U_00001 SMILES 'CC(=O)N1CCN(CC1)c2ccc(cc2)O' M_54U_00001 SMILES_CANONICAL 'CC(=O)N1CCN(CC1)c2ccc(cc2)O' M_54U_00001 InChI ;InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3 ; M_54U_00001 InChIKey AGVNLFCRZULMKK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_54U_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_5R0_00001 # _pdbx_chem_comp_model.id M_5R0_00001 _pdbx_chem_comp_model.comp_id 5R0 # _pdbx_chem_comp_model_reference.model_id M_5R0_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BONLOF # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5R0_00001 experiment_temperature 113.0 M_5R0_00001 publication_doi None M_5R0_00001 r_factor 4.9 M_5R0_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5R0_00001 C10 C 0 6.280 13.333 3.672 1 M_5R0_00001 C1 C 0 4.620 11.752 0.708 2 M_5R0_00001 C01 C 0 5.270 12.905 7.111 3 M_5R0_00001 C02 C 0 6.447 12.695 6.157 4 M_5R0_00001 C03 C 0 7.227 11.436 6.581 5 M_5R0_00001 C04 C 0 7.383 13.900 6.267 6 M_5R0_00001 C05 C 0 5.923 12.485 4.723 7 M_5R0_00001 C06 C 0 5.065 11.427 4.437 8 M_5R0_00001 C07 C 0 4.596 11.195 3.161 9 M_5R0_00001 C08 C 0 5.018 12.012 2.107 10 M_5R0_00001 C09 C 0 5.853 13.082 2.379 11 M_5R0_00001 O12 O 0 5.129 12.379 -0.223 12 M_5R0_00001 H1 H 0 6.933 14.101 3.786 13 M_5R0_00001 H3 H 0 4.683 12.109 7.118 14 M_5R0_00001 H4 H 0 5.666 13.059 8.041 15 M_5R0_00001 H5 H 0 4.644 13.696 6.863 16 M_5R0_00001 H6 H 0 7.961 11.301 6.007 17 M_5R0_00001 H7 H 0 7.543 11.605 7.599 18 M_5R0_00001 H8 H 0 6.586 10.670 6.529 19 M_5R0_00001 H9 H 0 7.772 13.950 7.198 20 M_5R0_00001 H10 H 0 6.933 14.779 6.061 21 M_5R0_00001 H11 H 0 8.239 13.742 5.726 22 M_5R0_00001 H12 H 0 4.831 10.813 5.164 23 M_5R0_00001 H13 H 0 3.978 10.433 2.997 24 M_5R0_00001 H14 H 0 6.103 13.698 1.672 25 M_5R0_00001 O2 O 0 3.731 10.806 0.527 26 M_5R0_00001 H2 H 0 3.663 10.714 -0.401 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5R0_00001 C01 C02 SING 1 M_5R0_00001 C04 C02 SING 2 M_5R0_00001 C02 C03 SING 3 M_5R0_00001 C02 C05 SING 4 M_5R0_00001 C05 C10 DOUB 5 M_5R0_00001 C05 C06 SING 6 M_5R0_00001 C10 C09 SING 7 M_5R0_00001 C06 C07 DOUB 8 M_5R0_00001 C09 C08 DOUB 9 M_5R0_00001 C07 C08 SING 10 M_5R0_00001 C08 C1 SING 11 M_5R0_00001 C1 O12 DOUB 12 M_5R0_00001 C10 H1 SING 13 M_5R0_00001 C01 H3 SING 14 M_5R0_00001 C01 H4 SING 15 M_5R0_00001 C01 H5 SING 16 M_5R0_00001 C03 H6 SING 17 M_5R0_00001 C03 H7 SING 18 M_5R0_00001 C03 H8 SING 19 M_5R0_00001 C04 H9 SING 20 M_5R0_00001 C04 H10 SING 21 M_5R0_00001 C04 H11 SING 22 M_5R0_00001 C06 H12 SING 23 M_5R0_00001 C07 H13 SING 24 M_5R0_00001 C09 H14 SING 25 M_5R0_00001 C1 O2 SING 26 M_5R0_00001 O2 H2 SING 27 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5R0_00001 SMILES 'CC(C)(C)c1ccc(cc1)C(=O)O' M_5R0_00001 SMILES_CANONICAL 'CC(C)(C)c1ccc(cc1)C(=O)O' M_5R0_00001 InChI 'InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)' M_5R0_00001 InChIKey KDVYCTOWXSLNNI-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_5R0_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_5WV_00001 # _pdbx_chem_comp_model.id M_5WV_00001 _pdbx_chem_comp_model.comp_id 5WV # _pdbx_chem_comp_model_reference.model_id M_5WV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code QENYEO # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_5WV_00001 experiment_temperature 108.0 M_5WV_00001 publication_doi 10.1002/hlca.200690167 M_5WV_00001 r_factor 4.07 M_5WV_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_5WV_00001 OAB O 0 1.896 1.622 9.081 1 M_5WV_00001 CAH C 0 1.524 2.505 8.307 2 M_5WV_00001 CAJ C 0 0.180 2.671 7.679 3 M_5WV_00001 CAF C 0 -0.955 1.876 7.795 4 M_5WV_00001 CAD C 0 -2.082 2.255 7.071 5 M_5WV_00001 CAC C 0 -2.066 3.388 6.256 6 M_5WV_00001 CAE C 0 -0.919 4.169 6.139 7 M_5WV_00001 CAI C 0 0.205 3.791 6.862 8 M_5WV_00001 CAG C 0 1.576 4.400 6.905 9 M_5WV_00001 NAK N 0 2.276 3.529 7.838 10 M_5WV_00001 CAA C 0 3.682 3.719 8.128 11 M_5WV_00001 H1 H 0 -0.961 1.104 8.347 12 M_5WV_00001 H2 H 0 -2.874 1.735 7.133 13 M_5WV_00001 H3 H 0 -2.848 3.629 5.774 14 M_5WV_00001 H4 H 0 -0.905 4.938 5.580 15 M_5WV_00001 H5 H 0 1.545 5.332 7.238 16 M_5WV_00001 H6 H 0 2.003 4.388 6.012 17 M_5WV_00001 H7 H 0 4.206 3.575 7.313 18 M_5WV_00001 H8 H 0 3.828 4.632 8.453 19 M_5WV_00001 H9 H 0 3.963 3.079 8.815 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_5WV_00001 CAG CAI SING 1 M_5WV_00001 CAG NAK SING 2 M_5WV_00001 CAE CAI DOUB 3 M_5WV_00001 CAE CAC SING 4 M_5WV_00001 CAI CAJ SING 5 M_5WV_00001 CAA NAK SING 6 M_5WV_00001 NAK CAH SING 7 M_5WV_00001 CAC CAD DOUB 8 M_5WV_00001 CAJ CAH SING 9 M_5WV_00001 CAJ CAF DOUB 10 M_5WV_00001 CAH OAB DOUB 11 M_5WV_00001 CAD CAF SING 12 M_5WV_00001 CAF H1 SING 13 M_5WV_00001 CAD H2 SING 14 M_5WV_00001 CAC H3 SING 15 M_5WV_00001 CAE H4 SING 16 M_5WV_00001 CAG H5 SING 17 M_5WV_00001 CAG H6 SING 18 M_5WV_00001 CAA H7 SING 19 M_5WV_00001 CAA H8 SING 20 M_5WV_00001 CAA H9 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_5WV_00001 SMILES CN1Cc2ccccc2C1=O M_5WV_00001 SMILES_CANONICAL CN1Cc2ccccc2C1=O M_5WV_00001 InChI 'InChI=1S/C9H9NO/c1-10-6-7-4-2-3-5-8(7)9(10)11/h2-5H,6H2,1H3' M_5WV_00001 InChIKey JHMBTUMIVBSJFS-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_5WV_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_BUN_00001 # _pdbx_chem_comp_model.id M_BUN_00001 _pdbx_chem_comp_model.comp_id BUN # _pdbx_chem_comp_model_reference.model_id M_BUN_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code BUTEIN # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_BUN_00001 experiment_temperature 295.0 M_BUN_00001 publication_doi None M_BUN_00001 r_factor 17.1 M_BUN_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_BUN_00001 O2 O 0 -2.285 2.816 -0.788 1 M_BUN_00001 C6 C 0 -3.099 3.769 -0.988 2 M_BUN_00001 C7 C 0 -2.665 4.964 -1.714 3 M_BUN_00001 C12 C 0 -1.316 5.054 -2.122 4 M_BUN_00001 O4 O 0 -0.395 4.075 -1.821 5 M_BUN_00001 C11 C 0 -0.853 6.180 -2.795 6 M_BUN_00001 C10 C 0 -1.734 7.191 -3.043 7 M_BUN_00001 O3 O 0 -1.272 8.303 -3.720 8 M_BUN_00001 C9 C 0 -3.069 7.151 -2.672 9 M_BUN_00001 C8 C 0 -3.501 6.033 -2.030 10 M_BUN_00001 C5 C 0 -4.454 3.679 -0.527 11 M_BUN_00001 C4 C 0 -4.903 2.576 0.115 12 M_BUN_00001 C3 C 0 -6.212 2.394 0.682 13 M_BUN_00001 C2 C 0 -7.102 3.443 0.862 14 M_BUN_00001 C1 C 0 -8.348 3.165 1.380 15 M_BUN_00001 O1 O 0 -9.172 4.219 1.677 16 M_BUN_00001 C13 C 0 -6.507 1.086 1.113 17 M_BUN_00001 C14 C 0 -7.730 0.849 1.680 18 M_BUN_00001 C C 0 -8.627 1.886 1.906 19 M_BUN_00001 O O 0 -9.841 1.724 2.484 20 M_BUN_00001 H3 H 0 -0.956 3.445 -1.953 21 M_BUN_00001 H4 H 0 0.009 6.149 -3.268 22 M_BUN_00001 H5 H 0 -1.242 8.225 -4.564 23 M_BUN_00001 H6 H 0 -3.670 7.838 -2.859 24 M_BUN_00001 H7 H 0 -4.469 5.909 -1.786 25 M_BUN_00001 H8 H 0 -4.969 4.416 -0.610 26 M_BUN_00001 H9 H 0 -4.117 2.105 0.511 27 M_BUN_00001 H10 H 0 -6.953 4.445 0.537 28 M_BUN_00001 H11 H 0 -9.878 4.165 1.844 29 M_BUN_00001 H12 H 0 -5.729 0.309 1.039 30 M_BUN_00001 H13 H 0 -7.983 -0.066 1.974 31 M_BUN_00001 H14 H 0 -10.077 1.112 2.895 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_BUN_00001 O C SING 1 M_BUN_00001 C14 C DOUB 2 M_BUN_00001 C14 C13 SING 3 M_BUN_00001 C C1 SING 4 M_BUN_00001 C13 C3 DOUB 5 M_BUN_00001 C1 O1 SING 6 M_BUN_00001 C1 C2 DOUB 7 M_BUN_00001 C3 C2 SING 8 M_BUN_00001 C3 C4 SING 9 M_BUN_00001 C9 C8 DOUB 10 M_BUN_00001 C9 C10 SING 11 M_BUN_00001 C8 C7 SING 12 M_BUN_00001 C5 C4 DOUB 13 M_BUN_00001 C5 C6 SING 14 M_BUN_00001 O3 C10 SING 15 M_BUN_00001 C10 C11 DOUB 16 M_BUN_00001 C7 C6 SING 17 M_BUN_00001 C7 C12 DOUB 18 M_BUN_00001 C6 O2 DOUB 19 M_BUN_00001 C11 C12 SING 20 M_BUN_00001 C12 O4 SING 21 M_BUN_00001 O4 H3 SING 22 M_BUN_00001 C11 H4 SING 23 M_BUN_00001 O3 H5 SING 24 M_BUN_00001 C9 H6 SING 25 M_BUN_00001 C8 H7 SING 26 M_BUN_00001 C5 H8 SING 27 M_BUN_00001 C4 H9 SING 28 M_BUN_00001 C2 H10 SING 29 M_BUN_00001 O1 H11 SING 30 M_BUN_00001 C13 H12 SING 31 M_BUN_00001 C14 H13 SING 32 M_BUN_00001 O H14 SING 33 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_BUN_00001 SMILES 'c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)O)O' M_BUN_00001 SMILES_CANONICAL 'c1cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)O)O' M_BUN_00001 InChI ;InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ ; M_BUN_00001 InChIKey AYMYWHCQALZEGT-ORCRQEGFSA-N # _pdbx_chem_comp_model_audit.model_id M_BUN_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_C1I_00001 # _pdbx_chem_comp_model.id M_C1I_00001 _pdbx_chem_comp_model.comp_id C1I # _pdbx_chem_comp_model_reference.model_id M_C1I_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code OCOCAL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_C1I_00001 experiment_temperature 293.0 M_C1I_00001 publication_doi 10.1021/ja057404h M_C1I_00001 r_factor 5.8 M_C1I_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_C1I_00001 C1 C 0 14.796 1.865 2.272 1 M_C1I_00001 N2 N 0 15.038 0.553 2.845 2 M_C1I_00001 C3 C 0 15.685 -0.264 1.881 3 M_C1I_00001 C4 C 0 13.873 -0.047 3.499 4 M_C1I_00001 C6 C 0 13.637 0.595 4.844 5 M_C1I_00001 C7 C 0 12.549 -0.060 5.677 6 M_C1I_00001 C8 C 0 12.933 -1.319 6.446 7 M_C1I_00001 C9 C 0 11.920 -1.314 7.614 8 M_C1I_00001 C10 C 0 11.300 0.099 7.593 9 M_C1I_00001 O11 O 0 12.220 0.853 6.748 10 M_C1I_00001 C12 C 0 9.972 0.116 6.846 11 M_C1I_00001 C13 C 0 10.108 -0.212 5.436 12 M_C1I_00001 C14 C 0 11.292 -0.340 4.846 13 M_C1I_00001 C15 C 0 11.505 -0.849 3.454 14 M_C1I_00001 O17 O 0 10.279 -0.875 2.724 15 M_C1I_00001 C18 C 0 12.551 -0.043 2.705 16 M_C1I_00001 O20 O 0 12.765 -0.581 1.422 17 M_C1I_00001 C21 C 0 8.817 0.401 7.455 18 M_C1I_00001 C22 C 0 8.658 0.773 8.895 19 M_C1I_00001 C23 C 0 9.903 0.413 9.715 20 M_C1I_00001 C24 C 0 9.889 -1.070 10.067 21 M_C1I_00001 C25 C 0 10.123 1.268 11.005 22 M_C1I_00001 C26 C 0 11.632 1.156 11.268 23 M_C1I_00001 C27 C 0 12.304 0.871 9.898 24 M_C1I_00001 C28 C 0 11.144 0.854 8.898 25 M_C1I_00001 C29 C 0 9.220 0.986 12.203 26 M_C1I_00001 C30 C 0 9.690 0.689 13.446 27 M_C1I_00001 C31 C 0 8.814 0.474 14.540 28 M_C1I_00001 C32 C 0 9.273 0.204 15.835 29 M_C1I_00001 N33 N 0 8.514 -0.012 16.873 30 M_C1I_00001 C34 C 0 7.159 0.049 16.669 31 M_C1I_00001 C35 C 0 6.591 0.321 15.467 32 M_C1I_00001 C36 C 0 7.420 0.564 14.360 33 M_C1I_00001 C37 C 0 6.935 0.892 13.053 34 M_C1I_00001 C38 C 0 7.815 1.089 12.038 35 M_C1I_00001 H11C H 0 15.573 2.407 2.338 36 M_C1I_00001 H12C H 0 14.555 1.766 1.359 37 M_C1I_00001 H13C H 0 14.082 2.276 2.745 38 M_C1I_00001 H31C H 0 16.355 -0.734 2.363 39 M_C1I_00001 H32C H 0 14.985 -0.863 1.647 40 M_C1I_00001 H33C H 0 16.061 0.108 1.092 41 M_C1I_00001 H4 H 0 14.134 -0.943 3.680 42 M_C1I_00001 H61C H 0 14.447 0.681 5.333 43 M_C1I_00001 H62C H 0 13.302 1.459 4.631 44 M_C1I_00001 H18 H 0 12.254 0.856 2.628 45 M_C1I_00001 H81C H 0 12.834 -2.084 5.891 46 M_C1I_00001 H82C H 0 13.823 -1.278 6.773 47 M_C1I_00001 H91C H 0 11.237 -1.956 7.462 48 M_C1I_00001 H92C H 0 12.344 -1.491 8.446 49 M_C1I_00001 H28 H 0 10.996 1.759 8.647 50 M_C1I_00001 H13 H 0 9.328 -0.382 4.923 51 M_C1I_00001 H21 H 0 8.031 0.340 6.924 52 M_C1I_00001 H15 H 0 11.824 -1.742 3.516 53 M_C1I_00001 H17 H 0 9.566 -1.597 2.644 54 M_C1I_00001 H20 H 0 12.272 -0.329 0.782 55 M_C1I_00001 H221 H 0 8.553 1.717 8.931 56 M_C1I_00001 H222 H 0 7.889 0.355 9.266 57 M_C1I_00001 H241 H 0 10.787 -1.374 10.146 58 M_C1I_00001 H242 H 0 9.453 -1.552 9.373 59 M_C1I_00001 H243 H 0 9.432 -1.213 10.887 60 M_C1I_00001 H25 H 0 9.966 2.172 10.760 61 M_C1I_00001 H261 H 0 11.786 0.433 11.865 62 M_C1I_00001 H262 H 0 11.974 1.957 11.648 63 M_C1I_00001 H271 H 0 12.932 1.549 9.682 64 M_C1I_00001 H272 H 0 12.737 0.025 9.895 65 M_C1I_00001 H30 H 0 10.630 0.653 13.585 66 M_C1I_00001 H38 H 0 7.486 1.358 11.188 67 M_C1I_00001 H32 H 0 10.213 0.172 15.966 68 M_C1I_00001 H34 H 0 6.591 -0.128 17.411 69 M_C1I_00001 H35 H 0 5.645 0.351 15.381 70 M_C1I_00001 H37 H 0 6.002 1.003 12.915 71 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_C1I_00001 C1 N2 SING 1 M_C1I_00001 N2 C3 SING 2 M_C1I_00001 N2 C4 SING 3 M_C1I_00001 C4 C6 SING 4 M_C1I_00001 C4 C18 SING 5 M_C1I_00001 C6 C7 SING 6 M_C1I_00001 C7 C8 SING 7 M_C1I_00001 C7 O11 SING 8 M_C1I_00001 C7 C14 SING 9 M_C1I_00001 C8 C9 SING 10 M_C1I_00001 C9 C10 SING 11 M_C1I_00001 C10 O11 SING 12 M_C1I_00001 C10 C12 SING 13 M_C1I_00001 C10 C28 SING 14 M_C1I_00001 C12 C13 SING 15 M_C1I_00001 C12 C21 DOUB 16 M_C1I_00001 C13 C14 DOUB 17 M_C1I_00001 C14 C15 SING 18 M_C1I_00001 C15 O17 SING 19 M_C1I_00001 C15 C18 SING 20 M_C1I_00001 C18 O20 SING 21 M_C1I_00001 C21 C22 SING 22 M_C1I_00001 C22 C23 SING 23 M_C1I_00001 C23 C24 SING 24 M_C1I_00001 C23 C25 SING 25 M_C1I_00001 C23 C28 SING 26 M_C1I_00001 C25 C26 SING 27 M_C1I_00001 C25 C29 SING 28 M_C1I_00001 C26 C27 SING 29 M_C1I_00001 C27 C28 SING 30 M_C1I_00001 C29 C30 SING 31 M_C1I_00001 C29 C38 DOUB 32 M_C1I_00001 C30 C31 DOUB 33 M_C1I_00001 C31 C32 SING 34 M_C1I_00001 C31 C36 SING 35 M_C1I_00001 C32 N33 DOUB 36 M_C1I_00001 N33 C34 SING 37 M_C1I_00001 C34 C35 DOUB 38 M_C1I_00001 C35 C36 SING 39 M_C1I_00001 C36 C37 DOUB 40 M_C1I_00001 C37 C38 SING 41 M_C1I_00001 C1 H11C SING 42 M_C1I_00001 C1 H12C SING 43 M_C1I_00001 C1 H13C SING 44 M_C1I_00001 C3 H31C SING 45 M_C1I_00001 C3 H32C SING 46 M_C1I_00001 C3 H33C SING 47 M_C1I_00001 C4 H4 SING 48 M_C1I_00001 C6 H61C SING 49 M_C1I_00001 C6 H62C SING 50 M_C1I_00001 C18 H18 SING 51 M_C1I_00001 C8 H81C SING 52 M_C1I_00001 C8 H82C SING 53 M_C1I_00001 C9 H91C SING 54 M_C1I_00001 C9 H92C SING 55 M_C1I_00001 C28 H28 SING 56 M_C1I_00001 C13 H13 SING 57 M_C1I_00001 C21 H21 SING 58 M_C1I_00001 C15 H15 SING 59 M_C1I_00001 O17 H17 SING 60 M_C1I_00001 O20 H20 SING 61 M_C1I_00001 C22 H221 SING 62 M_C1I_00001 C22 H222 SING 63 M_C1I_00001 C24 H241 SING 64 M_C1I_00001 C24 H242 SING 65 M_C1I_00001 C24 H243 SING 66 M_C1I_00001 C25 H25 SING 67 M_C1I_00001 C26 H261 SING 68 M_C1I_00001 C26 H262 SING 69 M_C1I_00001 C27 H271 SING 70 M_C1I_00001 C27 H272 SING 71 M_C1I_00001 C30 H30 SING 72 M_C1I_00001 C38 H38 SING 73 M_C1I_00001 C32 H32 SING 74 M_C1I_00001 C34 H34 SING 75 M_C1I_00001 C35 H35 SING 76 M_C1I_00001 C37 H37 SING 77 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_C1I_00001 SMILES 'CC12CC=C3C=C4C(C(C(CC45CCC3(C1CCC2c6ccc7ccncc7c6)O5)N(C)C)O)O' M_C1I_00001 SMILES_CANONICAL ;C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC[C@@H]2c6ccc7ccncc7c6)O5)N(C)C)O)O ; M_C1I_00001 InChI ;InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1 ; M_C1I_00001 InChIKey KSGZCKSNTAJOJS-DZBMUNJRSA-N # _pdbx_chem_comp_model_audit.model_id M_C1I_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_CH9_00001 # _pdbx_chem_comp_model.id M_CH9_00001 _pdbx_chem_comp_model.comp_id CH9 # _pdbx_chem_comp_model_reference.model_id M_CH9_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DIYZES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CH9_00001 experiment_temperature 293.0 M_CH9_00001 publication_doi 10.1021/cg401889h M_CH9_00001 r_factor 4.73 M_CH9_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CH9_00001 CAH C 0 0.775 14.924 6.163 1 M_CH9_00001 CAC C 0 0.013 15.683 7.103 2 M_CH9_00001 CAB C 0 0.271 15.514 8.477 3 M_CH9_00001 CAD C 0 1.220 14.565 8.904 4 M_CH9_00001 CAI C 0 1.870 13.742 7.955 5 M_CH9_00001 CAL C 0 1.664 13.932 6.563 6 M_CH9_00001 CAM C 0 2.182 12.995 5.593 7 M_CH9_00001 CAJ C 0 1.323 12.511 4.572 8 M_CH9_00001 CAF C 0 1.803 11.653 3.613 9 M_CH9_00001 CAE C 0 3.142 11.212 3.593 10 M_CH9_00001 CAG C 0 4.010 11.684 4.594 11 M_CH9_00001 CAK C 0 3.523 12.643 5.483 12 M_CH9_00001 OAA O 0 4.472 13.105 6.419 13 M_CH9_00001 HAH H 0 0.462 15.038 5.071 14 M_CH9_00001 HAC H 0 -0.752 16.380 6.763 15 M_CH9_00001 HAB H 0 -0.265 16.116 9.210 16 M_CH9_00001 HAD H 0 1.518 14.483 9.945 17 M_CH9_00001 HAI H 0 2.539 12.953 8.296 18 M_CH9_00001 HAJ H 0 0.279 12.821 4.549 19 M_CH9_00001 HAF H 0 1.123 11.299 2.839 20 M_CH9_00001 HAE H 0 3.495 10.663 2.825 21 M_CH9_00001 HAG H 0 5.031 11.314 4.673 22 M_CH9_00001 HAA H 0 5.426 12.845 6.328 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CH9_00001 CAH CAC DOUB 1 M_CH9_00001 CAH CAL SING 2 M_CH9_00001 CAH HAH SING 3 M_CH9_00001 CAC CAB SING 4 M_CH9_00001 CAC HAC SING 5 M_CH9_00001 CAB CAD DOUB 6 M_CH9_00001 CAB HAB SING 7 M_CH9_00001 CAD CAI SING 8 M_CH9_00001 CAD HAD SING 9 M_CH9_00001 CAI CAL DOUB 10 M_CH9_00001 CAI HAI SING 11 M_CH9_00001 CAL CAM SING 12 M_CH9_00001 CAM CAJ SING 13 M_CH9_00001 CAM CAK DOUB 14 M_CH9_00001 CAJ CAF DOUB 15 M_CH9_00001 CAJ HAJ SING 16 M_CH9_00001 CAF CAE SING 17 M_CH9_00001 CAF HAF SING 18 M_CH9_00001 CAE CAG DOUB 19 M_CH9_00001 CAE HAE SING 20 M_CH9_00001 CAG CAK SING 21 M_CH9_00001 CAG HAG SING 22 M_CH9_00001 CAK OAA SING 23 M_CH9_00001 OAA HAA SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CH9_00001 SMILES 'c1ccc(cc1)c2ccccc2O' M_CH9_00001 SMILES_CANONICAL 'c1ccc(cc1)c2ccccc2O' M_CH9_00001 InChI 'InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H' M_CH9_00001 InChIKey LLEMOWNGBBNAJR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CH9_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_CJ3_00001 # _pdbx_chem_comp_model.id M_CJ3_00001 _pdbx_chem_comp_model.comp_id CJ3 # _pdbx_chem_comp_model_reference.model_id M_CJ3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MORSOC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_CJ3_00001 experiment_temperature 198.0 M_CJ3_00001 publication_doi 10.1002/cbdv.200890206 M_CJ3_00001 r_factor 3.38 M_CJ3_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_CJ3_00001 B1X B 0 1.845 9.438 -0.788 1 M_CJ3_00001 C4X C 0 2.493 10.765 -0.352 2 M_CJ3_00001 C5X C 0 2.624 11.870 -1.205 3 M_CJ3_00001 C6X C 0 3.260 13.014 -0.771 4 M_CJ3_00001 C7X C 0 3.788 13.082 0.519 5 M_CJ3_00001 C8X C 0 3.663 12.016 1.383 6 M_CJ3_00001 C1X C 0 3.006 10.863 0.948 7 M_CJ3_00001 C2X C 0 2.815 9.733 1.835 8 M_CJ3_00001 N1X N 0 2.267 8.606 1.558 9 M_CJ3_00001 N2X N 0 1.791 8.394 0.252 10 M_CJ3_00001 C3X C 0 1.314 7.090 0.093 11 M_CJ3_00001 N3X N 0 1.401 6.295 1.137 12 M_CJ3_00001 S1X S 0 0.674 6.545 -1.371 13 M_CJ3_00001 O1X O 0 1.393 9.296 -2.048 14 M_CJ3_00001 H1 H 0 2.272 11.810 -2.099 15 M_CJ3_00001 H2 H 0 3.333 13.751 -1.336 16 M_CJ3_00001 H3 H 0 4.232 13.855 0.883 17 M_CJ3_00001 H4 H 0 3.986 12.022 2.221 18 M_CJ3_00001 H5 H 0 3.096 9.796 2.733 19 M_CJ3_00001 H6 H 0 1.094 5.518 1.073 20 M_CJ3_00001 H7 H 0 1.735 6.608 1.872 21 M_CJ3_00001 H8 H 0 1.091 8.525 -2.172 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_CJ3_00001 C2X N1X DOUB 1 M_CJ3_00001 C2X C1X SING 2 M_CJ3_00001 N1X N2X SING 3 M_CJ3_00001 C8X C1X SING 4 M_CJ3_00001 C8X C7X DOUB 5 M_CJ3_00001 N3X C3X SING 6 M_CJ3_00001 C1X C4X DOUB 7 M_CJ3_00001 N2X C3X SING 8 M_CJ3_00001 N2X B1X SING 9 M_CJ3_00001 C7X C6X SING 10 M_CJ3_00001 C3X S1X DOUB 11 M_CJ3_00001 C4X B1X SING 12 M_CJ3_00001 C4X C5X SING 13 M_CJ3_00001 B1X O1X SING 14 M_CJ3_00001 C6X C5X DOUB 15 M_CJ3_00001 C5X H1 SING 16 M_CJ3_00001 C6X H2 SING 17 M_CJ3_00001 C7X H3 SING 18 M_CJ3_00001 C8X H4 SING 19 M_CJ3_00001 C2X H5 SING 20 M_CJ3_00001 N3X H6 SING 21 M_CJ3_00001 N3X H7 SING 22 M_CJ3_00001 O1X H8 SING 23 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_CJ3_00001 SMILES 'B1(c2ccccc2C=NN1C(=S)N)O' M_CJ3_00001 SMILES_CANONICAL 'B1(c2ccccc2C=NN1C(=S)N)O' M_CJ3_00001 InChI 'InChI=1S/C8H8BN3OS/c10-8(14)12-9(13)7-4-2-1-3-6(7)5-11-12/h1-5,13H,(H2,10,14)' M_CJ3_00001 InChIKey TVUCBNKINJLIPR-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_CJ3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_DH6_00001 # _pdbx_chem_comp_model.id M_DH6_00001 _pdbx_chem_comp_model.comp_id DH6 # _pdbx_chem_comp_model_reference.model_id M_DH6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code XAXPUH # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_DH6_00001 experiment_temperature 295.0 M_DH6_00001 publication_doi 10.1107/S010827010001338X M_DH6_00001 r_factor 3.8 M_DH6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_DH6_00001 C1 C 0 0.980 -0.301 4.302 1 M_DH6_00001 N1 N 0 1.964 0.089 5.078 2 M_DH6_00001 O1 O 0 0.586 0.384 3.335 3 M_DH6_00001 C2 C 0 0.390 -1.598 4.670 4 M_DH6_00001 C3 C 0 -0.611 -2.164 4.042 5 M_DH6_00001 C4 C 0 -1.244 -3.454 4.384 6 M_DH6_00001 C5 C 0 -2.263 -3.922 3.574 7 M_DH6_00001 C6 C 0 -2.890 -5.119 3.852 8 M_DH6_00001 C7 C 0 -2.519 -5.864 4.939 9 M_DH6_00001 C8 C 0 -1.509 -5.410 5.752 10 M_DH6_00001 C9 C 0 -0.869 -4.211 5.482 11 M_DH6_00001 HN1 H 0 2.206 -0.464 5.732 12 M_DH6_00001 HN1A H 0 2.318 0.790 4.898 13 M_DH6_00001 H2 H 0 0.781 -2.059 5.386 14 M_DH6_00001 H3 H 0 -0.965 -1.661 3.274 15 M_DH6_00001 H5 H 0 -2.523 -3.406 2.819 16 M_DH6_00001 H6 H 0 -3.563 -5.429 3.299 17 M_DH6_00001 H7 H 0 -2.938 -6.679 5.126 18 M_DH6_00001 H8 H 0 -1.285 -5.827 6.472 19 M_DH6_00001 H9 H 0 -0.168 -3.907 6.085 20 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_DH6_00001 C1 N1 SING 1 M_DH6_00001 C1 O1 DOUB 2 M_DH6_00001 C1 C2 SING 3 M_DH6_00001 C2 C3 DOUB 4 M_DH6_00001 C3 C4 SING 5 M_DH6_00001 C4 C5 DOUB 6 M_DH6_00001 C4 C9 SING 7 M_DH6_00001 C5 C6 SING 8 M_DH6_00001 C6 C7 DOUB 9 M_DH6_00001 C7 C8 SING 10 M_DH6_00001 C8 C9 DOUB 11 M_DH6_00001 N1 HN1 SING 12 M_DH6_00001 N1 HN1A SING 13 M_DH6_00001 C2 H2 SING 14 M_DH6_00001 C3 H3 SING 15 M_DH6_00001 C5 H5 SING 16 M_DH6_00001 C6 H6 SING 17 M_DH6_00001 C7 H7 SING 18 M_DH6_00001 C8 H8 SING 19 M_DH6_00001 C9 H9 SING 20 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_DH6_00001 SMILES 'c1ccc(cc1)C=CC(=O)N' M_DH6_00001 SMILES_CANONICAL 'c1ccc(cc1)/C=C/C(=O)N' M_DH6_00001 InChI 'InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+' M_DH6_00001 InChIKey APEJMQOBVMLION-VOTSOKGWSA-N # _pdbx_chem_comp_model_audit.model_id M_DH6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_E21_00001 # _pdbx_chem_comp_model.id M_E21_00001 _pdbx_chem_comp_model.comp_id E21 # _pdbx_chem_comp_model_reference.model_id M_E21_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VOLBUU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_E21_00001 experiment_temperature 200.0 M_E21_00001 publication_doi 10.1021/np060519u M_E21_00001 r_factor 6.03 M_E21_00001 all_atoms_have_sites Y M_E21_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_E21_00001 C1A C 0 6.019 6.490 7.458 1 M_E21_00001 C10 C 0 5.923 7.978 7.117 2 M_E21_00001 C11 C 0 6.722 8.834 8.099 3 M_E21_00001 C12 C 0 6.648 10.328 7.781 4 M_E21_00001 C1B C 0 5.250 10.911 7.940 5 M_E21_00001 O37 O 0 6.149 8.570 9.414 6 M_E21_00001 C36 C 0 6.901 8.908 10.474 7 M_E21_00001 O36 O 0 8.018 9.380 10.366 8 M_E21_00001 C35 C 0 6.232 8.664 11.760 9 M_E21_00001 C34 C 0 4.996 8.224 11.891 10 M_E21_00001 C33 C 0 4.323 7.920 13.177 11 M_E21_00001 C3B C 0 4.143 6.392 13.310 12 M_E21_00001 C32 C 0 2.974 8.621 13.279 13 M_E21_00001 O32 O 0 2.383 8.208 14.516 14 M_E21_00001 C31 C 0 3.056 10.155 13.174 15 M_E21_00001 C3A C 0 3.848 10.783 14.321 16 M_E21_00001 C30 C 0 1.654 10.746 13.176 17 M_E21_00001 O30 O 0 0.909 10.527 14.110 18 M_E21_00001 C29 C 0 1.203 11.607 12.012 19 M_E21_00001 C2D C 0 -0.169 12.208 12.294 20 M_E21_00001 C28 C 0 1.256 10.749 10.721 21 M_E21_00001 O28 O 0 0.590 9.514 10.960 22 M_E21_00001 C27 C 0 0.716 11.454 9.481 23 M_E21_00001 C2C C 0 0.723 10.527 8.264 24 M_E21_00001 C26 C 0 1.557 12.676 9.135 25 M_E21_00001 O26 O 0 2.764 12.664 9.311 26 M_E21_00001 C25 C 0 0.880 13.943 8.574 27 M_E21_00001 C2B C 0 0.940 14.967 9.708 28 M_E21_00001 O25 O 0 -0.491 13.681 8.288 29 M_E21_00001 C24 C 0 1.589 14.392 7.279 30 M_E21_00001 O24 O 0 1.044 13.622 6.207 31 M_E21_00001 C23 C 0 1.448 15.878 6.915 32 M_E21_00001 C2A C 0 0.008 16.284 6.618 33 M_E21_00001 C22 C 0 2.328 16.242 5.711 34 M_E21_00001 C21 C 0 3.792 15.984 5.883 35 M_E21_00001 C20 C 0 4.520 15.321 4.984 36 M_E21_00001 C19 C 0 5.935 14.988 5.060 37 M_E21_00001 C18 C 0 6.519 14.191 4.159 38 M_E21_00001 C17 C 0 7.913 13.666 4.189 39 M_E21_00001 C1C C 0 8.619 13.916 2.855 40 M_E21_00001 C1D C 0 10.035 13.517 2.796 41 M_E21_00001 C16 C 0 7.889 12.162 4.556 42 M_E21_00001 O16 O 0 7.241 11.442 3.480 43 M_E21_00001 C15 C 0 7.185 11.914 5.860 44 M_E21_00001 C13 C 0 7.203 10.485 6.358 45 M_E21_00001 O14 O 0 6.398 9.704 5.436 46 M_E21_00001 C8 C 0 6.399 8.285 5.674 47 M_E21_00001 O9 O 0 7.708 7.768 5.577 48 M_E21_00001 C7 C 0 5.477 7.710 4.612 49 M_E21_00001 C6 C 0 6.101 7.799 3.219 50 M_E21_00001 C5 C 0 7.492 7.192 3.204 51 M_E21_00001 C51 C 0 7.489 5.676 3.367 52 M_E21_00001 C4 C 0 8.326 7.921 4.267 53 M_E21_00001 C3 C 0 9.742 7.416 4.420 54 M_E21_00001 C2 C 0 10.619 8.337 5.258 55 M_E21_00001 C1 C 0 11.983 7.759 5.499 56 M_E21_00001 O2 O 0 10.711 9.636 4.659 57 M_E21_00001 H1 H 0 6.948 6.191 7.360 58 M_E21_00001 H2 H 0 5.726 6.348 8.383 59 M_E21_00001 H3 H 0 5.445 5.978 6.851 60 M_E21_00001 H4 H 0 4.964 8.247 7.187 61 M_E21_00001 H5 H 0 7.678 8.541 8.091 62 M_E21_00001 H6 H 0 7.260 10.810 8.408 63 M_E21_00001 H7 H 0 4.888 10.657 8.815 64 M_E21_00001 H8 H 0 4.668 10.563 7.233 65 M_E21_00001 H9 H 0 5.294 11.888 7.877 66 M_E21_00001 H10 H 0 6.725 8.836 12.553 67 M_E21_00001 H11 H 0 4.495 8.090 11.094 68 M_E21_00001 H12 H 0 4.905 8.240 13.924 69 M_E21_00001 H13 H 0 3.676 6.190 14.146 70 M_E21_00001 H14 H 0 5.023 5.960 13.314 71 M_E21_00001 H15 H 0 3.618 6.058 12.553 72 M_E21_00001 H16 H 0 2.395 8.289 12.533 73 M_E21_00001 H17 H 0 1.727 8.704 14.693 74 M_E21_00001 H18 H 0 3.502 10.393 12.311 75 M_E21_00001 H19 H 0 4.770 10.450 14.301 76 M_E21_00001 H20 H 0 3.432 10.542 15.175 77 M_E21_00001 H21 H 0 3.851 11.758 14.222 78 M_E21_00001 H22 H 0 1.856 12.358 11.911 79 M_E21_00001 H23 H 0 -0.813 11.488 12.456 80 M_E21_00001 H24 H 0 -0.458 12.739 11.524 81 M_E21_00001 H25 H 0 -0.116 12.783 13.086 82 M_E21_00001 H26 H 0 2.217 10.537 10.545 83 M_E21_00001 H27 H 0 -0.241 9.641 10.971 84 M_E21_00001 H28 H 0 -0.223 11.748 9.659 85 M_E21_00001 H29 H 0 1.633 10.197 8.111 86 M_E21_00001 H30 H 0 0.123 9.769 8.427 87 M_E21_00001 H31 H 0 0.417 11.021 7.475 88 M_E21_00001 H32 H 0 0.582 14.566 10.528 89 M_E21_00001 H33 H 0 1.870 15.236 9.856 90 M_E21_00001 H34 H 0 0.407 15.752 9.467 91 M_E21_00001 H35 H 0 -0.595 13.611 7.457 92 M_E21_00001 H36 H 0 2.561 14.176 7.360 93 M_E21_00001 H37 H 0 1.564 12.987 6.025 94 M_E21_00001 H38 H 0 1.762 16.415 7.698 95 M_E21_00001 H39 H 0 -0.319 15.783 5.840 96 M_E21_00001 H40 H 0 -0.554 16.083 7.395 97 M_E21_00001 H41 H 0 -0.028 17.243 6.427 98 M_E21_00001 H42 H 0 2.010 15.730 4.925 99 M_E21_00001 H43 H 0 2.201 17.203 5.510 100 M_E21_00001 H44 H 0 4.221 16.308 6.666 101 M_E21_00001 H45 H 0 4.063 15.032 4.203 102 M_E21_00001 H46 H 0 6.457 15.347 5.767 103 M_E21_00001 H47 H 0 5.986 13.930 3.418 104 M_E21_00001 H48 H 0 8.415 14.153 4.903 105 M_E21_00001 H49 H 0 8.560 14.882 2.648 106 M_E21_00001 H50 H 0 8.129 13.430 2.146 107 M_E21_00001 H51 H 0 10.408 13.759 1.922 108 M_E21_00001 H52 H 0 10.107 12.548 2.925 109 M_E21_00001 H53 H 0 10.535 13.978 3.503 110 M_E21_00001 H54 H 0 8.832 11.836 4.634 111 M_E21_00001 H55 H 0 6.890 10.740 3.783 112 M_E21_00001 H56 H 0 6.242 12.199 5.764 113 M_E21_00001 H57 H 0 7.600 12.489 6.551 114 M_E21_00001 H58 H 0 8.143 10.144 6.336 115 M_E21_00001 H59 H 0 4.620 8.205 4.619 116 M_E21_00001 H60 H 0 5.284 6.762 4.823 117 M_E21_00001 H61 H 0 5.526 7.323 2.569 118 M_E21_00001 H62 H 0 6.153 8.749 2.941 119 M_E21_00001 H63 H 0 7.899 7.396 2.314 120 M_E21_00001 H64 H 0 8.388 5.328 3.193 121 M_E21_00001 H65 H 0 6.856 5.281 2.732 122 M_E21_00001 H66 H 0 7.221 5.446 4.281 123 M_E21_00001 H67 H 0 8.356 8.894 4.039 124 M_E21_00001 H68 H 0 9.719 6.521 4.843 125 M_E21_00001 H69 H 0 10.146 7.316 3.523 126 M_E21_00001 H70 H 0 10.176 8.448 6.148 127 M_E21_00001 H71 H 0 12.531 8.408 5.989 128 M_E21_00001 H72 H 0 12.408 7.554 4.640 129 M_E21_00001 H73 H 0 11.901 6.938 6.027 130 M_E21_00001 H74 H 0 10.848 9.556 3.835 131 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_E21_00001 C2A C23 SING 1 M_E21_00001 C2B C25 SING 2 M_E21_00001 O25 C25 SING 3 M_E21_00001 C23 C22 SING 4 M_E21_00001 C23 C24 SING 5 M_E21_00001 C2D C29 SING 6 M_E21_00001 C25 C24 SING 7 M_E21_00001 C25 C26 SING 8 M_E21_00001 C22 C21 SING 9 M_E21_00001 C24 O24 SING 10 M_E21_00001 C29 C30 SING 11 M_E21_00001 C29 C28 SING 12 M_E21_00001 O30 C30 DOUB 13 M_E21_00001 C21 C20 DOUB 14 M_E21_00001 C26 C27 SING 15 M_E21_00001 C26 O26 DOUB 16 M_E21_00001 C27 C28 SING 17 M_E21_00001 C27 C2C SING 18 M_E21_00001 C30 C31 SING 19 M_E21_00001 C28 O28 SING 20 M_E21_00001 C3A C31 SING 21 M_E21_00001 C20 C19 SING 22 M_E21_00001 C31 C32 SING 23 M_E21_00001 O32 C32 SING 24 M_E21_00001 C19 C18 DOUB 25 M_E21_00001 C32 C33 SING 26 M_E21_00001 C18 C17 SING 27 M_E21_00001 C33 C34 SING 28 M_E21_00001 C33 C3B SING 29 M_E21_00001 C1B C12 SING 30 M_E21_00001 C1D C1C SING 31 M_E21_00001 C17 C1C SING 32 M_E21_00001 C17 C16 SING 33 M_E21_00001 C34 C35 DOUB 34 M_E21_00001 C35 C36 SING 35 M_E21_00001 C15 C16 SING 36 M_E21_00001 C15 C13 SING 37 M_E21_00001 C12 C13 SING 38 M_E21_00001 C12 C11 SING 39 M_E21_00001 C36 O36 DOUB 40 M_E21_00001 C36 O37 SING 41 M_E21_00001 C16 O16 SING 42 M_E21_00001 O37 C11 SING 43 M_E21_00001 C13 O14 SING 44 M_E21_00001 C11 C10 SING 45 M_E21_00001 O14 C8 SING 46 M_E21_00001 C10 C8 SING 47 M_E21_00001 C10 C1A SING 48 M_E21_00001 C8 O9 SING 49 M_E21_00001 C8 C7 SING 50 M_E21_00001 O2 C2 SING 51 M_E21_00001 O9 C4 SING 52 M_E21_00001 C7 C6 SING 53 M_E21_00001 C2 C1 SING 54 M_E21_00001 C2 C3 SING 55 M_E21_00001 C4 C3 SING 56 M_E21_00001 C4 C5 SING 57 M_E21_00001 C6 C5 SING 58 M_E21_00001 C5 C51 SING 59 M_E21_00001 C1A H1 SING 60 M_E21_00001 C1A H2 SING 61 M_E21_00001 C1A H3 SING 62 M_E21_00001 C10 H4 SING 63 M_E21_00001 C11 H5 SING 64 M_E21_00001 C12 H6 SING 65 M_E21_00001 C1B H7 SING 66 M_E21_00001 C1B H8 SING 67 M_E21_00001 C1B H9 SING 68 M_E21_00001 C35 H10 SING 69 M_E21_00001 C34 H11 SING 70 M_E21_00001 C33 H12 SING 71 M_E21_00001 C3B H13 SING 72 M_E21_00001 C3B H14 SING 73 M_E21_00001 C3B H15 SING 74 M_E21_00001 C32 H16 SING 75 M_E21_00001 O32 H17 SING 76 M_E21_00001 C31 H18 SING 77 M_E21_00001 C3A H19 SING 78 M_E21_00001 C3A H20 SING 79 M_E21_00001 C3A H21 SING 80 M_E21_00001 C29 H22 SING 81 M_E21_00001 C2D H23 SING 82 M_E21_00001 C2D H24 SING 83 M_E21_00001 C2D H25 SING 84 M_E21_00001 C28 H26 SING 85 M_E21_00001 O28 H27 SING 86 M_E21_00001 C27 H28 SING 87 M_E21_00001 C2C H29 SING 88 M_E21_00001 C2C H30 SING 89 M_E21_00001 C2C H31 SING 90 M_E21_00001 C2B H32 SING 91 M_E21_00001 C2B H33 SING 92 M_E21_00001 C2B H34 SING 93 M_E21_00001 O25 H35 SING 94 M_E21_00001 C24 H36 SING 95 M_E21_00001 O24 H37 SING 96 M_E21_00001 C23 H38 SING 97 M_E21_00001 C2A H39 SING 98 M_E21_00001 C2A H40 SING 99 M_E21_00001 C2A H41 SING 100 M_E21_00001 C22 H42 SING 101 M_E21_00001 C22 H43 SING 102 M_E21_00001 C21 H44 SING 103 M_E21_00001 C20 H45 SING 104 M_E21_00001 C19 H46 SING 105 M_E21_00001 C18 H47 SING 106 M_E21_00001 C17 H48 SING 107 M_E21_00001 C1C H49 SING 108 M_E21_00001 C1C H50 SING 109 M_E21_00001 C1D H51 SING 110 M_E21_00001 C1D H52 SING 111 M_E21_00001 C1D H53 SING 112 M_E21_00001 C16 H54 SING 113 M_E21_00001 O16 H55 SING 114 M_E21_00001 C15 H56 SING 115 M_E21_00001 C15 H57 SING 116 M_E21_00001 C13 H58 SING 117 M_E21_00001 C7 H59 SING 118 M_E21_00001 C7 H60 SING 119 M_E21_00001 C6 H61 SING 120 M_E21_00001 C6 H62 SING 121 M_E21_00001 C5 H63 SING 122 M_E21_00001 C51 H64 SING 123 M_E21_00001 C51 H65 SING 124 M_E21_00001 C51 H66 SING 125 M_E21_00001 C4 H67 SING 126 M_E21_00001 C3 H68 SING 127 M_E21_00001 C3 H69 SING 128 M_E21_00001 C2 H70 SING 129 M_E21_00001 C1 H71 SING 130 M_E21_00001 C1 H72 SING 131 M_E21_00001 C1 H73 SING 132 M_E21_00001 O2 H74 SING 133 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_E21_00001 SMILES ;CCC1C=CC=CCC(C(C(C(=O)C(C(C(C(=O)C(C(C(C=CC(=O)OC2C(C(CC1O)OC3(C2C)CCC(C(O3)CC(C)O)C)C)C)O)C)C)O)C)(C)O)O)C ; M_E21_00001 SMILES_CANONICAL ;CC[C@H]1/C=C/C=C/C[C@H]([C@@H]([C@@](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O[C@@H]2[C@@H]([C@H](C[C@H]1O)O[C@@]3([C@H]2C)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)C)O)C)C)O)C)(C)O)O)C ; M_E21_00001 InChI ;InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35-,36-,38+,40+,41+,42-,44+,45+/m0/s1 ; M_E21_00001 InChIKey SCVGLVGTMYJVOI-AAYFJTACSA-N # _pdbx_chem_comp_model_audit.model_id M_E21_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_EF4_00001 # _pdbx_chem_comp_model.id M_EF4_00001 _pdbx_chem_comp_model.comp_id EF4 # _pdbx_chem_comp_model_reference.model_id M_EF4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VIYQOK # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EF4_00001 experiment_temperature 291.0 M_EF4_00001 publication_doi 10.1007/s10870-008-9317-y M_EF4_00001 r_factor 4.54 M_EF4_00001 all_atoms_have_sites Y M_EF4_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EF4_00001 C1 C 0 -2.390 7.032 3.426 1 M_EF4_00001 C2 C 0 -0.984 6.613 3.122 2 M_EF4_00001 C1A C 0 3.624 8.894 4.579 3 M_EF4_00001 C10 C 0 3.830 7.416 4.267 4 M_EF4_00001 C11 C 0 3.289 6.535 5.392 5 M_EF4_00001 C12 C 0 3.427 5.054 5.115 6 M_EF4_00001 C1B C 0 4.850 4.559 5.152 7 M_EF4_00001 O37 O 0 4.009 6.923 6.600 8 M_EF4_00001 C36 C 0 3.372 6.876 7.773 9 M_EF4_00001 O36 O 0 2.239 6.495 7.872 10 M_EF4_00001 C35 C 0 4.188 7.330 8.891 11 M_EF4_00001 C34 C 0 5.442 7.705 8.866 12 M_EF4_00001 C33 C 0 6.226 8.226 10.031 13 M_EF4_00001 C3B C 0 6.694 9.646 9.766 14 M_EF4_00001 C32 C 0 7.409 7.322 10.371 15 M_EF4_00001 O32 O 0 8.007 7.872 11.545 16 M_EF4_00001 C31 C 0 7.044 5.854 10.560 17 M_EF4_00001 C3A C 0 6.050 5.618 11.707 18 M_EF4_00001 C30 C 0 8.311 5.039 10.810 19 M_EF4_00001 O30 O 0 8.909 5.229 11.855 20 M_EF4_00001 C29 C 0 8.782 4.044 9.781 21 M_EF4_00001 C2D C 0 9.989 3.262 10.302 22 M_EF4_00001 C28 C 0 9.042 4.760 8.480 23 M_EF4_00001 O28 O 0 9.925 5.855 8.724 24 M_EF4_00001 C27 C 0 9.534 3.869 7.332 25 M_EF4_00001 C2C C 0 9.884 4.693 6.080 26 M_EF4_00001 C26 C 0 8.499 2.835 6.907 27 M_EF4_00001 O26 O 0 7.301 3.030 7.089 28 M_EF4_00001 C25 C 0 8.965 1.554 6.287 29 M_EF4_00001 C2B C 0 8.763 0.442 7.314 30 M_EF4_00001 C24 C 0 8.245 1.253 4.970 31 M_EF4_00001 O24 O 0 8.531 2.285 4.066 32 M_EF4_00001 C23 C 0 8.623 -0.139 4.389 33 M_EF4_00001 C2A C 0 10.111 -0.307 4.167 34 M_EF4_00001 C22 C 0 7.898 -0.403 3.053 35 M_EF4_00001 C21 C 0 6.422 -0.225 3.108 36 M_EF4_00001 C20 C 0 5.676 0.365 2.199 37 M_EF4_00001 C19 C 0 4.262 0.551 2.274 38 M_EF4_00001 C18 C 0 3.551 1.256 1.402 39 M_EF4_00001 C17 C 0 2.137 1.662 1.510 40 M_EF4_00001 C1C C 0 1.388 1.414 0.192 41 M_EF4_00001 C1D C 0 -0.074 1.773 0.178 42 M_EF4_00001 C16 C 0 2.059 3.099 2.004 43 M_EF4_00001 C15 C 0 2.779 3.368 3.320 44 M_EF4_00001 C13 C 0 2.731 4.786 3.777 45 M_EF4_00001 O14 O 0 3.328 5.599 2.761 46 M_EF4_00001 C8 C 0 3.223 6.998 2.940 47 M_EF4_00001 O9 O 0 1.863 7.395 2.999 48 M_EF4_00001 C7 C 0 3.936 7.607 1.752 49 M_EF4_00001 C6 C 0 3.131 7.411 0.465 50 M_EF4_00001 C5 C 0 1.717 7.924 0.633 51 M_EF4_00001 C51 C 0 1.618 9.435 0.783 52 M_EF4_00001 C4 C 0 1.105 7.139 1.792 53 M_EF4_00001 C3 C 0 -0.320 7.484 2.096 54 M_EF4_00001 O2 O 0 -0.983 5.263 2.618 55 M_EF4_00001 H1 H 0 -2.378 7.861 3.907 56 M_EF4_00001 H2 H 0 -2.818 6.358 3.957 57 M_EF4_00001 H3 H 0 -2.874 7.147 2.603 58 M_EF4_00001 H4 H 0 -0.460 6.642 3.949 59 M_EF4_00001 H5 H 0 3.954 9.423 3.850 60 M_EF4_00001 H6 H 0 2.688 9.067 4.701 61 M_EF4_00001 H7 H 0 4.101 9.121 5.382 62 M_EF4_00001 H8 H 0 4.796 7.259 4.211 63 M_EF4_00001 H9 H 0 2.339 6.740 5.519 64 M_EF4_00001 H10 H 0 2.929 4.575 5.807 65 M_EF4_00001 H11 H 0 5.331 4.908 4.397 66 M_EF4_00001 H12 H 0 4.856 3.600 5.120 67 M_EF4_00001 H13 H 0 5.270 4.853 5.963 68 M_EF4_00001 H14 H 0 3.769 7.356 9.722 69 M_EF4_00001 H15 H 0 5.886 7.641 8.050 70 M_EF4_00001 H16 H 0 5.630 8.246 10.809 71 M_EF4_00001 H17 H 0 7.266 9.934 10.482 72 M_EF4_00001 H18 H 0 5.933 10.229 9.711 73 M_EF4_00001 H19 H 0 7.178 9.674 8.935 74 M_EF4_00001 H20 H 0 8.060 7.383 9.639 75 M_EF4_00001 H21 H 0 8.463 7.299 11.915 76 M_EF4_00001 H22 H 0 6.634 5.532 9.730 77 M_EF4_00001 H23 H 0 5.892 4.676 11.805 78 M_EF4_00001 H24 H 0 6.413 5.970 12.523 79 M_EF4_00001 H25 H 0 5.222 6.062 11.509 80 M_EF4_00001 H26 H 0 8.056 3.405 9.627 81 M_EF4_00001 H27 H 0 10.770 3.818 10.269 82 M_EF4_00001 H28 H 0 10.127 2.485 9.756 83 M_EF4_00001 H29 H 0 9.827 2.991 11.208 84 M_EF4_00001 H30 H 0 8.188 5.145 8.194 85 M_EF4_00001 H31 H 0 10.686 5.648 8.498 86 M_EF4_00001 H32 H 0 10.340 3.398 7.628 87 M_EF4_00001 H33 H 0 9.076 4.955 5.633 88 M_EF4_00001 H34 H 0 10.421 4.162 5.488 89 M_EF4_00001 H35 H 0 10.375 5.477 6.340 90 M_EF4_00001 H36 H 0 9.924 1.633 6.104 91 M_EF4_00001 H37 H 0 9.214 0.673 8.130 92 M_EF4_00001 H38 H 0 9.123 -0.380 6.970 93 M_EF4_00001 H39 H 0 7.825 0.332 7.487 94 M_EF4_00001 H40 H 0 7.280 1.260 5.142 95 M_EF4_00001 H41 H 0 8.771 3.052 3.706 96 M_EF4_00001 H42 H 0 8.334 -0.822 5.028 97 M_EF4_00001 H43 H 0 10.285 -1.183 3.816 98 M_EF4_00001 H44 H 0 10.573 -0.198 5.002 99 M_EF4_00001 H45 H 0 10.418 0.355 3.542 100 M_EF4_00001 H46 H 0 8.090 -1.311 2.771 101 M_EF4_00001 H47 H 0 8.258 0.196 2.379 102 M_EF4_00001 H48 H 0 5.985 -0.563 3.858 103 M_EF4_00001 H49 H 0 6.109 0.690 1.441 104 M_EF4_00001 H50 H 0 3.808 0.152 2.980 105 M_EF4_00001 H51 H 0 3.997 1.526 0.631 106 M_EF4_00001 H52 H 0 1.765 1.099 2.201 107 M_EF4_00001 H53 H 0 1.703 0.625 -0.296 108 M_EF4_00001 H54 H 0 1.831 2.170 -0.536 109 M_EF4_00001 H55 H 0 -0.384 0.956 0.715 110 M_EF4_00001 H56 H 0 -0.398 1.521 -0.745 111 M_EF4_00001 H57 H 0 -0.257 2.499 0.471 112 M_EF4_00001 H58 H 0 2.434 3.680 1.323 113 M_EF4_00001 H59 H 0 1.125 3.339 2.109 114 M_EF4_00001 H60 H 0 3.707 3.105 3.223 115 M_EF4_00001 H61 H 0 2.386 2.807 4.010 116 M_EF4_00001 H62 H 0 1.790 5.048 3.865 117 M_EF4_00001 H63 H 0 4.069 8.556 1.908 118 M_EF4_00001 H64 H 0 4.807 7.194 1.653 119 M_EF4_00001 H65 H 0 3.564 7.885 -0.262 120 M_EF4_00001 H66 H 0 3.109 6.468 0.236 121 M_EF4_00001 H67 H 0 1.221 7.680 -0.175 122 M_EF4_00001 H68 H 0 1.904 9.689 1.665 123 M_EF4_00001 H69 H 0 2.180 9.858 0.129 124 M_EF4_00001 H70 H 0 0.708 9.711 0.650 125 M_EF4_00001 H71 H 0 1.159 6.182 1.585 126 M_EF4_00001 H72 H 0 -0.354 8.403 2.406 127 M_EF4_00001 H73 H 0 -0.831 7.433 1.273 128 M_EF4_00001 H74 H 0 -1.192 4.495 3.006 129 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EF4_00001 C2A C23 SING 1 M_EF4_00001 C2B C25 SING 2 M_EF4_00001 C2D C29 SING 3 M_EF4_00001 C23 C22 SING 4 M_EF4_00001 C23 C24 SING 5 M_EF4_00001 C25 C24 SING 6 M_EF4_00001 C25 C26 SING 7 M_EF4_00001 C22 C21 SING 8 M_EF4_00001 C24 O24 SING 9 M_EF4_00001 O30 C30 DOUB 10 M_EF4_00001 C29 C30 SING 11 M_EF4_00001 C29 C28 SING 12 M_EF4_00001 C30 C31 SING 13 M_EF4_00001 C21 C20 DOUB 14 M_EF4_00001 C26 C27 SING 15 M_EF4_00001 C26 O26 DOUB 16 M_EF4_00001 C27 C28 SING 17 M_EF4_00001 C27 C2C SING 18 M_EF4_00001 C3A C31 SING 19 M_EF4_00001 C28 O28 SING 20 M_EF4_00001 C31 C32 SING 21 M_EF4_00001 C20 C19 SING 22 M_EF4_00001 O32 C32 SING 23 M_EF4_00001 C32 C33 SING 24 M_EF4_00001 C19 C18 DOUB 25 M_EF4_00001 C33 C34 SING 26 M_EF4_00001 C33 C3B SING 27 M_EF4_00001 C18 C17 SING 28 M_EF4_00001 C1B C12 SING 29 M_EF4_00001 C34 C35 DOUB 30 M_EF4_00001 C35 C36 SING 31 M_EF4_00001 C1D C1C SING 32 M_EF4_00001 C17 C1C SING 33 M_EF4_00001 C17 C16 SING 34 M_EF4_00001 C15 C16 SING 35 M_EF4_00001 C15 C13 SING 36 M_EF4_00001 C12 C13 SING 37 M_EF4_00001 C12 C11 SING 38 M_EF4_00001 C36 O36 DOUB 39 M_EF4_00001 C36 O37 SING 40 M_EF4_00001 O37 C11 SING 41 M_EF4_00001 C13 O14 SING 42 M_EF4_00001 C11 C10 SING 43 M_EF4_00001 O14 C8 SING 44 M_EF4_00001 C10 C8 SING 45 M_EF4_00001 C10 C1A SING 46 M_EF4_00001 C8 O9 SING 47 M_EF4_00001 C8 C7 SING 48 M_EF4_00001 O2 C2 SING 49 M_EF4_00001 O9 C4 SING 50 M_EF4_00001 C7 C6 SING 51 M_EF4_00001 C2 C1 SING 52 M_EF4_00001 C2 C3 SING 53 M_EF4_00001 C4 C3 SING 54 M_EF4_00001 C4 C5 SING 55 M_EF4_00001 C6 C5 SING 56 M_EF4_00001 C5 C51 SING 57 M_EF4_00001 C1 H1 SING 58 M_EF4_00001 C1 H2 SING 59 M_EF4_00001 C1 H3 SING 60 M_EF4_00001 C2 H4 SING 61 M_EF4_00001 C1A H5 SING 62 M_EF4_00001 C1A H6 SING 63 M_EF4_00001 C1A H7 SING 64 M_EF4_00001 C10 H8 SING 65 M_EF4_00001 C11 H9 SING 66 M_EF4_00001 C12 H10 SING 67 M_EF4_00001 C1B H11 SING 68 M_EF4_00001 C1B H12 SING 69 M_EF4_00001 C1B H13 SING 70 M_EF4_00001 C35 H14 SING 71 M_EF4_00001 C34 H15 SING 72 M_EF4_00001 C33 H16 SING 73 M_EF4_00001 C3B H17 SING 74 M_EF4_00001 C3B H18 SING 75 M_EF4_00001 C3B H19 SING 76 M_EF4_00001 C32 H20 SING 77 M_EF4_00001 O32 H21 SING 78 M_EF4_00001 C31 H22 SING 79 M_EF4_00001 C3A H23 SING 80 M_EF4_00001 C3A H24 SING 81 M_EF4_00001 C3A H25 SING 82 M_EF4_00001 C29 H26 SING 83 M_EF4_00001 C2D H27 SING 84 M_EF4_00001 C2D H28 SING 85 M_EF4_00001 C2D H29 SING 86 M_EF4_00001 C28 H30 SING 87 M_EF4_00001 O28 H31 SING 88 M_EF4_00001 C27 H32 SING 89 M_EF4_00001 C2C H33 SING 90 M_EF4_00001 C2C H34 SING 91 M_EF4_00001 C2C H35 SING 92 M_EF4_00001 C25 H36 SING 93 M_EF4_00001 C2B H37 SING 94 M_EF4_00001 C2B H38 SING 95 M_EF4_00001 C2B H39 SING 96 M_EF4_00001 C24 H40 SING 97 M_EF4_00001 O24 H41 SING 98 M_EF4_00001 C23 H42 SING 99 M_EF4_00001 C2A H43 SING 100 M_EF4_00001 C2A H44 SING 101 M_EF4_00001 C2A H45 SING 102 M_EF4_00001 C22 H46 SING 103 M_EF4_00001 C22 H47 SING 104 M_EF4_00001 C21 H48 SING 105 M_EF4_00001 C20 H49 SING 106 M_EF4_00001 C19 H50 SING 107 M_EF4_00001 C18 H51 SING 108 M_EF4_00001 C17 H52 SING 109 M_EF4_00001 C1C H53 SING 110 M_EF4_00001 C1C H54 SING 111 M_EF4_00001 C1D H55 SING 112 M_EF4_00001 C1D H56 SING 113 M_EF4_00001 C1D H57 SING 114 M_EF4_00001 C16 H58 SING 115 M_EF4_00001 C16 H59 SING 116 M_EF4_00001 C15 H60 SING 117 M_EF4_00001 C15 H61 SING 118 M_EF4_00001 C13 H62 SING 119 M_EF4_00001 C7 H63 SING 120 M_EF4_00001 C7 H64 SING 121 M_EF4_00001 C6 H65 SING 122 M_EF4_00001 C6 H66 SING 123 M_EF4_00001 C5 H67 SING 124 M_EF4_00001 C51 H68 SING 125 M_EF4_00001 C51 H69 SING 126 M_EF4_00001 C51 H70 SING 127 M_EF4_00001 C4 H71 SING 128 M_EF4_00001 C3 H72 SING 129 M_EF4_00001 C3 H73 SING 130 M_EF4_00001 O2 H74 SING 131 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EF4_00001 SMILES ;CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)C)C)O)C)C)O)C)C ; M_EF4_00001 SMILES_CANONICAL ;CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@H]([C@H]([C@@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C ; M_EF4_00001 InChI ;InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m0/s1 ; M_EF4_00001 InChIKey CMMLZMMKTYEOKV-RDKHTNMBSA-N # _pdbx_chem_comp_model_audit.model_id M_EF4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_EFB_00001 # _pdbx_chem_comp_model.id M_EFB_00001 _pdbx_chem_comp_model.comp_id EFB # _pdbx_chem_comp_model_reference.model_id M_EFB_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VOCSIQ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EFB_00001 experiment_temperature 291.0 M_EFB_00001 publication_doi 10.1007/s10870-008-9317-y M_EFB_00001 r_factor 4.81 M_EFB_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EFB_00001 C1A C 0 -0.224 5.488 19.747 1 M_EFB_00001 C10 C 0 0.105 6.897 20.251 2 M_EFB_00001 C11 C 0 -0.714 7.961 19.560 3 M_EFB_00001 C12 C 0 -0.536 9.356 20.158 4 M_EFB_00001 C1B C 0 0.803 9.975 19.830 5 M_EFB_00001 O37 O 0 -0.260 7.914 18.179 6 M_EFB_00001 C36 C 0 -1.001 8.454 17.218 7 M_EFB_00001 O36 O 0 -2.105 8.870 17.423 8 M_EFB_00001 C35 C 0 -0.342 8.476 15.909 9 M_EFB_00001 C34 C 0 0.881 8.091 15.711 10 M_EFB_00001 C33 C 0 1.561 8.007 14.379 11 M_EFB_00001 C3B C 0 1.595 6.540 13.957 12 M_EFB_00001 C32 C 0 2.968 8.579 14.434 13 M_EFB_00001 O32 O 0 3.533 8.388 13.140 14 M_EFB_00001 C31 C 0 3.036 10.038 14.872 15 M_EFB_00001 C3A C 0 2.300 10.979 13.912 16 M_EFB_00001 C30 C 0 4.476 10.485 14.974 17 M_EFB_00001 O30 O 0 5.180 10.376 13.993 18 M_EFB_00001 C29 C 0 4.993 11.079 16.263 19 M_EFB_00001 C2D C 0 6.371 11.669 16.071 20 M_EFB_00001 C28 C 0 4.928 9.998 17.361 21 M_EFB_00001 O28 O 0 5.495 8.794 16.862 22 M_EFB_00001 C27 C 0 5.548 10.407 18.700 23 M_EFB_00001 C2C C 0 5.544 9.228 19.699 24 M_EFB_00001 C26 C 0 4.795 11.550 19.347 25 M_EFB_00001 O26 O 0 3.592 11.557 19.360 26 M_EFB_00001 C25 C 0 5.523 12.727 20.018 27 M_EFB_00001 C2B C 0 5.134 13.985 19.262 28 M_EFB_00001 O25 O 0 6.919 12.481 19.954 29 M_EFB_00001 C24 C 0 5.147 12.794 21.517 30 M_EFB_00001 O24 O 0 5.809 11.705 22.191 31 M_EFB_00001 C23 C 0 5.395 14.113 22.246 32 M_EFB_00001 C2A C 0 6.841 14.522 22.327 33 M_EFB_00001 C22 C 0 4.789 14.073 23.668 34 M_EFB_00001 C21 C 0 3.318 13.972 23.682 35 M_EFB_00001 C20 C 0 2.633 13.031 24.297 36 M_EFB_00001 C19 C 0 1.212 12.899 24.298 37 M_EFB_00001 C18 C 0 0.552 11.883 24.849 38 M_EFB_00001 C17 C 0 -0.892 11.624 24.768 39 M_EFB_00001 C1C C 0 -1.487 11.433 26.182 40 M_EFB_00001 C1D C 0 -2.977 11.402 26.227 41 M_EFB_00001 C16 C 0 -1.135 10.380 23.895 42 M_EFB_00001 C15 C 0 -0.680 10.513 22.442 43 M_EFB_00001 C13 C 0 -0.791 9.235 21.659 44 M_EFB_00001 O14 O 0 0.170 8.325 22.231 45 M_EFB_00001 C8 C 0 0.033 6.988 21.778 46 M_EFB_00001 O9 O 0 -1.177 6.436 22.206 47 M_EFB_00001 C7 C 0 1.185 6.248 22.463 48 M_EFB_00001 O7 O 0 2.138 5.897 21.822 49 M_EFB_00001 C6 C 0 1.052 6.001 23.919 50 M_EFB_00001 C5 C 0 -0.330 5.415 24.222 51 M_EFB_00001 C51 C 0 -0.454 4.008 23.707 52 M_EFB_00001 C4 C 0 -1.337 6.387 23.654 53 M_EFB_00001 C3 C 0 -2.770 6.050 23.894 54 M_EFB_00001 C2 C 0 -3.184 6.061 25.368 55 M_EFB_00001 C1 C 0 -3.044 7.373 26.029 56 M_EFB_00001 O2 O 0 -4.528 5.600 25.439 57 M_EFB_00001 H1 H 0 -1.149 5.295 19.914 58 M_EFB_00001 H2 H 0 -0.052 5.437 18.805 59 M_EFB_00001 H3 H 0 0.324 4.847 20.208 60 M_EFB_00001 H4 H 0 1.039 7.066 20.008 61 M_EFB_00001 H5 H 0 -1.661 7.713 19.596 62 M_EFB_00001 H6 H 0 -1.233 9.933 19.782 63 M_EFB_00001 H7 H 0 0.857 10.849 20.224 64 M_EFB_00001 H8 H 0 0.897 10.047 18.877 65 M_EFB_00001 H9 H 0 1.506 9.423 20.181 66 M_EFB_00001 H10 H 0 -0.827 8.784 15.177 67 M_EFB_00001 H11 H 0 1.377 7.846 16.459 68 M_EFB_00001 H12 H 0 1.038 8.514 13.723 69 M_EFB_00001 H13 H 0 2.089 6.032 14.604 70 M_EFB_00001 H14 H 0 0.698 6.202 13.901 71 M_EFB_00001 H15 H 0 2.018 6.465 13.098 72 M_EFB_00001 H16 H 0 3.486 8.047 15.072 73 M_EFB_00001 H17 H 0 3.789 9.109 12.845 74 M_EFB_00001 H18 H 0 2.624 10.116 15.759 75 M_EFB_00001 H19 H 0 2.348 11.878 14.245 76 M_EFB_00001 H20 H 0 2.712 10.939 13.044 77 M_EFB_00001 H21 H 0 1.381 10.712 13.842 78 M_EFB_00001 H22 H 0 4.389 11.806 16.521 79 M_EFB_00001 H23 H 0 6.975 10.982 15.778 80 M_EFB_00001 H24 H 0 6.332 12.364 15.411 81 M_EFB_00001 H25 H 0 6.681 12.034 16.903 82 M_EFB_00001 H26 H 0 3.979 9.819 17.528 83 M_EFB_00001 H27 H 0 6.062 8.521 17.388 84 M_EFB_00001 H28 H 0 6.475 10.688 18.546 85 M_EFB_00001 H29 H 0 5.939 9.509 20.528 86 M_EFB_00001 H30 H 0 4.640 8.945 19.855 87 M_EFB_00001 H31 H 0 6.050 8.498 19.335 88 M_EFB_00001 H32 H 0 5.583 14.740 19.645 89 M_EFB_00001 H33 H 0 4.184 14.112 19.322 90 M_EFB_00001 H34 H 0 5.388 13.896 18.341 91 M_EFB_00001 H35 H 0 7.313 13.121 19.532 92 M_EFB_00001 H36 H 0 4.184 12.617 21.573 93 M_EFB_00001 H37 H 0 5.706 10.980 22.623 94 M_EFB_00001 H38 H 0 4.922 14.813 21.751 95 M_EFB_00001 H39 H 0 7.216 14.552 21.444 96 M_EFB_00001 H40 H 0 6.906 15.391 22.731 97 M_EFB_00001 H41 H 0 7.324 13.885 22.860 98 M_EFB_00001 H42 H 0 5.053 14.877 24.145 99 M_EFB_00001 H43 H 0 5.160 13.314 24.145 100 M_EFB_00001 H44 H 0 2.838 14.623 23.224 101 M_EFB_00001 H45 H 0 3.119 12.396 24.772 102 M_EFB_00001 H46 H 0 0.713 13.567 23.886 103 M_EFB_00001 H47 H 0 1.058 11.273 25.335 104 M_EFB_00001 H48 H 0 -1.326 12.394 24.347 105 M_EFB_00001 H49 H 0 -1.175 12.155 26.749 106 M_EFB_00001 H50 H 0 -1.149 10.603 26.552 107 M_EFB_00001 H51 H 0 -3.324 12.233 25.889 108 M_EFB_00001 H52 H 0 -3.298 10.677 25.685 109 M_EFB_00001 H53 H 0 -3.267 11.279 27.134 110 M_EFB_00001 H54 H 0 -0.673 9.627 24.295 111 M_EFB_00001 H55 H 0 -2.084 10.179 23.905 112 M_EFB_00001 H56 H 0 -1.216 11.195 22.006 113 M_EFB_00001 H57 H 0 0.243 10.810 22.429 114 M_EFB_00001 H58 H 0 -1.688 8.865 21.794 115 M_EFB_00001 H59 H 0 1.168 6.832 24.403 116 M_EFB_00001 H60 H 0 1.739 5.382 24.209 117 M_EFB_00001 H61 H 0 -0.444 5.394 25.195 118 M_EFB_00001 H62 H 0 -1.327 3.667 23.918 119 M_EFB_00001 H63 H 0 -0.330 4.003 22.755 120 M_EFB_00001 H64 H 0 0.213 3.456 24.120 121 M_EFB_00001 H65 H 0 -1.157 7.277 24.021 122 M_EFB_00001 H66 H 0 -3.323 6.683 23.412 123 M_EFB_00001 H67 H 0 -2.947 5.169 23.528 124 M_EFB_00001 H68 H 0 -2.619 5.418 25.847 125 M_EFB_00001 H69 H 0 -3.295 7.296 26.953 126 M_EFB_00001 H70 H 0 -3.615 8.012 25.596 127 M_EFB_00001 H71 H 0 -2.131 7.666 25.968 128 M_EFB_00001 H72 H 0 -4.988 6.157 25.825 129 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EFB_00001 C2A C23 SING 1 M_EFB_00001 C2B C25 SING 2 M_EFB_00001 O25 C25 SING 3 M_EFB_00001 C23 C22 SING 4 M_EFB_00001 C23 C24 SING 5 M_EFB_00001 C2D C29 SING 6 M_EFB_00001 C25 C24 SING 7 M_EFB_00001 C25 C26 SING 8 M_EFB_00001 C22 C21 SING 9 M_EFB_00001 C24 O24 SING 10 M_EFB_00001 C29 C30 SING 11 M_EFB_00001 C29 C28 SING 12 M_EFB_00001 C21 C20 DOUB 13 M_EFB_00001 C26 C27 SING 14 M_EFB_00001 C26 O26 DOUB 15 M_EFB_00001 O30 C30 DOUB 16 M_EFB_00001 C27 C28 SING 17 M_EFB_00001 C27 C2C SING 18 M_EFB_00001 C30 C31 SING 19 M_EFB_00001 C3A C31 SING 20 M_EFB_00001 C28 O28 SING 21 M_EFB_00001 C20 C19 SING 22 M_EFB_00001 C31 C32 SING 23 M_EFB_00001 O32 C32 SING 24 M_EFB_00001 C19 C18 DOUB 25 M_EFB_00001 C32 C33 SING 26 M_EFB_00001 C18 C17 SING 27 M_EFB_00001 C1B C12 SING 28 M_EFB_00001 C33 C34 SING 29 M_EFB_00001 C33 C3B SING 30 M_EFB_00001 C17 C1C SING 31 M_EFB_00001 C17 C16 SING 32 M_EFB_00001 C34 C35 DOUB 33 M_EFB_00001 C1D C1C SING 34 M_EFB_00001 C35 C36 SING 35 M_EFB_00001 C15 C16 SING 36 M_EFB_00001 C15 C13 SING 37 M_EFB_00001 C12 C13 SING 38 M_EFB_00001 C12 C11 SING 39 M_EFB_00001 C36 O36 DOUB 40 M_EFB_00001 C36 O37 SING 41 M_EFB_00001 O37 C11 SING 42 M_EFB_00001 C13 O14 SING 43 M_EFB_00001 C11 C10 SING 44 M_EFB_00001 O14 C8 SING 45 M_EFB_00001 C10 C8 SING 46 M_EFB_00001 C10 C1A SING 47 M_EFB_00001 C8 C7 SING 48 M_EFB_00001 C8 O9 SING 49 M_EFB_00001 O7 C7 DOUB 50 M_EFB_00001 O2 C2 SING 51 M_EFB_00001 C7 C6 SING 52 M_EFB_00001 O9 C4 SING 53 M_EFB_00001 C2 C1 SING 54 M_EFB_00001 C2 C3 SING 55 M_EFB_00001 C4 C3 SING 56 M_EFB_00001 C4 C5 SING 57 M_EFB_00001 C6 C5 SING 58 M_EFB_00001 C5 C51 SING 59 M_EFB_00001 C1A H1 SING 60 M_EFB_00001 C1A H2 SING 61 M_EFB_00001 C1A H3 SING 62 M_EFB_00001 C10 H4 SING 63 M_EFB_00001 C11 H5 SING 64 M_EFB_00001 C12 H6 SING 65 M_EFB_00001 C1B H7 SING 66 M_EFB_00001 C1B H8 SING 67 M_EFB_00001 C1B H9 SING 68 M_EFB_00001 C35 H10 SING 69 M_EFB_00001 C34 H11 SING 70 M_EFB_00001 C33 H12 SING 71 M_EFB_00001 C3B H13 SING 72 M_EFB_00001 C3B H14 SING 73 M_EFB_00001 C3B H15 SING 74 M_EFB_00001 C32 H16 SING 75 M_EFB_00001 O32 H17 SING 76 M_EFB_00001 C31 H18 SING 77 M_EFB_00001 C3A H19 SING 78 M_EFB_00001 C3A H20 SING 79 M_EFB_00001 C3A H21 SING 80 M_EFB_00001 C29 H22 SING 81 M_EFB_00001 C2D H23 SING 82 M_EFB_00001 C2D H24 SING 83 M_EFB_00001 C2D H25 SING 84 M_EFB_00001 C28 H26 SING 85 M_EFB_00001 O28 H27 SING 86 M_EFB_00001 C27 H28 SING 87 M_EFB_00001 C2C H29 SING 88 M_EFB_00001 C2C H30 SING 89 M_EFB_00001 C2C H31 SING 90 M_EFB_00001 C2B H32 SING 91 M_EFB_00001 C2B H33 SING 92 M_EFB_00001 C2B H34 SING 93 M_EFB_00001 O25 H35 SING 94 M_EFB_00001 C24 H36 SING 95 M_EFB_00001 O24 H37 SING 96 M_EFB_00001 C23 H38 SING 97 M_EFB_00001 C2A H39 SING 98 M_EFB_00001 C2A H40 SING 99 M_EFB_00001 C2A H41 SING 100 M_EFB_00001 C22 H42 SING 101 M_EFB_00001 C22 H43 SING 102 M_EFB_00001 C21 H44 SING 103 M_EFB_00001 C20 H45 SING 104 M_EFB_00001 C19 H46 SING 105 M_EFB_00001 C18 H47 SING 106 M_EFB_00001 C17 H48 SING 107 M_EFB_00001 C1C H49 SING 108 M_EFB_00001 C1C H50 SING 109 M_EFB_00001 C1D H51 SING 110 M_EFB_00001 C1D H52 SING 111 M_EFB_00001 C1D H53 SING 112 M_EFB_00001 C16 H54 SING 113 M_EFB_00001 C16 H55 SING 114 M_EFB_00001 C15 H56 SING 115 M_EFB_00001 C15 H57 SING 116 M_EFB_00001 C13 H58 SING 117 M_EFB_00001 C6 H59 SING 118 M_EFB_00001 C6 H60 SING 119 M_EFB_00001 C5 H61 SING 120 M_EFB_00001 C51 H62 SING 121 M_EFB_00001 C51 H63 SING 122 M_EFB_00001 C51 H64 SING 123 M_EFB_00001 C4 H65 SING 124 M_EFB_00001 C3 H66 SING 125 M_EFB_00001 C3 H67 SING 126 M_EFB_00001 C2 H68 SING 127 M_EFB_00001 C1 H69 SING 128 M_EFB_00001 C1 H70 SING 129 M_EFB_00001 C1 H71 SING 130 M_EFB_00001 O2 H72 SING 131 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EFB_00001 SMILES ;CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C ; M_EFB_00001 SMILES_CANONICAL ;CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C ; M_EFB_00001 InChI ;InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m0/s1 ; M_EFB_00001 InChIKey QPRQJOHKNJIMGN-WVUAJZTGSA-N # _pdbx_chem_comp_model_audit.model_id M_EFB_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_EVO_00001 # _pdbx_chem_comp_model.id M_EVO_00001 _pdbx_chem_comp_model.comp_id EVO # _pdbx_chem_comp_model_reference.model_id M_EVO_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VEVDUW # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_EVO_00001 experiment_temperature 160.0 M_EVO_00001 publication_doi 10.1016/j.tet.2006.11.051 M_EVO_00001 r_factor 4.1 M_EVO_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_EVO_00001 O O 0 1.414 4.524 7.821 1 M_EVO_00001 C1 C 0 2.506 4.123 7.424 2 M_EVO_00001 C8 C 0 3.372 4.746 6.356 3 M_EVO_00001 C7 C 0 4.574 3.902 6.278 4 M_EVO_00001 C6 C 0 5.782 3.975 5.579 5 M_EVO_00001 C5 C 0 6.785 3.047 5.855 6 M_EVO_00001 C4 C 0 6.606 2.064 6.824 7 M_EVO_00001 C3 C 0 5.407 1.962 7.524 8 M_EVO_00001 C2 C 0 4.415 2.890 7.249 9 M_EVO_00001 N1 N 0 3.171 3.020 7.876 10 M_EVO_00001 C9 C 0 3.032 5.942 5.849 11 M_EVO_00001 C10 C 0 3.785 6.750 4.879 12 M_EVO_00001 C14 C 0 4.214 6.228 3.651 13 M_EVO_00001 N2 N 0 4.918 6.928 2.750 14 M_EVO_00001 C13 C 0 5.244 8.188 3.069 15 M_EVO_00001 C12 C 0 4.846 8.807 4.243 16 M_EVO_00001 C11 C 0 4.087 8.088 5.151 17 M_EVO_00001 H1 H 0 5.945 4.692 4.924 18 M_EVO_00001 H2 H 0 7.666 3.122 5.369 19 M_EVO_00001 H3 H 0 7.338 1.448 7.038 20 M_EVO_00001 H4 H 0 5.277 1.291 8.207 21 M_EVO_00001 H5 H 0 2.950 2.564 8.615 22 M_EVO_00001 H6 H 0 2.216 6.376 6.213 23 M_EVO_00001 H7 H 0 3.970 5.286 3.379 24 M_EVO_00001 H8 H 0 5.763 8.678 2.389 25 M_EVO_00001 H9 H 0 5.079 9.751 4.435 26 M_EVO_00001 H10 H 0 3.785 8.521 5.980 27 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_EVO_00001 C5 C6 DOUB 1 M_EVO_00001 C5 C4 SING 2 M_EVO_00001 C13 C12 DOUB 3 M_EVO_00001 C13 N2 SING 4 M_EVO_00001 C12 C11 SING 5 M_EVO_00001 C6 C7 SING 6 M_EVO_00001 C4 C3 DOUB 7 M_EVO_00001 N2 C14 DOUB 8 M_EVO_00001 C11 C10 DOUB 9 M_EVO_00001 C14 C10 SING 10 M_EVO_00001 C10 C9 SING 11 M_EVO_00001 C7 C2 DOUB 12 M_EVO_00001 C7 C8 SING 13 M_EVO_00001 C3 C2 SING 14 M_EVO_00001 C2 N1 SING 15 M_EVO_00001 C9 C8 DOUB 16 M_EVO_00001 C8 C1 SING 17 M_EVO_00001 N1 C1 SING 18 M_EVO_00001 C1 O DOUB 19 M_EVO_00001 C6 H1 SING 20 M_EVO_00001 C5 H2 SING 21 M_EVO_00001 C4 H3 SING 22 M_EVO_00001 C3 H4 SING 23 M_EVO_00001 N1 H5 SING 24 M_EVO_00001 C9 H6 SING 25 M_EVO_00001 C14 H7 SING 26 M_EVO_00001 C13 H8 SING 27 M_EVO_00001 C12 H9 SING 28 M_EVO_00001 C11 H10 SING 29 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_EVO_00001 SMILES 'c1ccc2c(c1)C(=Cc3cccnc3)C(=O)N2' M_EVO_00001 SMILES_CANONICAL 'c1ccc2c(c1)/C(=C\c3cccnc3)/C(=O)N2' M_EVO_00001 InChI ;InChI=1S/C14H10N2O/c17-14-12(8-10-4-3-7-15-9-10)11-5-1-2-6-13(11)16-14/h1-9H,(H,16,17)/b12-8+ ; M_EVO_00001 InChIKey ALVGMCFQOGIUFY-XYOKQWHBSA-N # _pdbx_chem_comp_model_audit.model_id M_EVO_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_FYU_00001 # _pdbx_chem_comp_model.id M_FYU_00001 _pdbx_chem_comp_model.comp_id FYU # _pdbx_chem_comp_model_reference.model_id M_FYU_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GIMREA # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_FYU_00001 experiment_temperature 298.0 M_FYU_00001 publication_doi 10.1107/S0108270107045659 M_FYU_00001 r_factor 4.25 M_FYU_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_FYU_00001 N1 N 0 0.000 -0.068 1.184 1 M_FYU_00001 N3 N 0 0.000 1.800 -0.187 2 M_FYU_00001 C4 C 0 0.000 2.707 0.858 3 M_FYU_00001 C5 C 0 0.000 2.090 2.179 4 M_FYU_00001 C6 C 0 0.000 0.732 2.262 5 M_FYU_00001 O4 O 0 0.000 3.902 0.609 6 M_FYU_00001 C2 C 0 0.000 0.444 -0.104 7 M_FYU_00001 O2 O 0 -0.000 -0.266 -1.080 8 M_FYU_00001 CM5 C 0 0.000 2.862 3.413 9 M_FYU_00001 O3 O 0 0.000 4.075 3.483 10 M_FYU_00001 H1 H 0 0.000 2.144 -1.007 11 M_FYU_00001 H3 H 0 0.000 0.319 3.151 12 M_FYU_00001 H4 H 0 0.000 2.362 4.256 13 M_FYU_00001 H5 H 0 0.000 -0.951 1.300 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_FYU_00001 CM5 O3 DOUB 1 M_FYU_00001 CM5 C5 SING 2 M_FYU_00001 O4 C4 DOUB 3 M_FYU_00001 C5 C4 SING 4 M_FYU_00001 C5 C6 DOUB 5 M_FYU_00001 C4 N3 SING 6 M_FYU_00001 C6 N1 SING 7 M_FYU_00001 N3 C2 SING 8 M_FYU_00001 N1 C2 SING 9 M_FYU_00001 C2 O2 DOUB 10 M_FYU_00001 N3 H1 SING 11 M_FYU_00001 C6 H3 SING 12 M_FYU_00001 CM5 H4 SING 13 M_FYU_00001 N1 H5 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_FYU_00001 SMILES 'c1c(c(=O)[nH]c(=O)[nH]1)C=O' M_FYU_00001 SMILES_CANONICAL 'c1c(c(=O)[nH]c(=O)[nH]1)C=O' M_FYU_00001 InChI 'InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)' M_FYU_00001 InChIKey OHAMXGZMZZWRCA-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_FYU_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_GBM_00001 # _pdbx_chem_comp_model.id M_GBM_00001 _pdbx_chem_comp_model.comp_id GBM # _pdbx_chem_comp_model_reference.model_id M_GBM_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUNXAL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GBM_00001 experiment_temperature 295.0 M_GBM_00001 publication_doi None M_GBM_00001 r_factor 6.94 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GBM_00001 O3 O 0 -0.845 2.099 2.563 1 M_GBM_00001 O4 O 0 0.084 4.572 1.336 2 M_GBM_00001 O5 O 0 2.521 4.565 1.644 3 M_GBM_00001 O6 O 0 -1.563 7.939 9.320 4 M_GBM_00001 CL1 CL 0 -3.921 8.183 13.889 5 M_GBM_00001 S2 S 0 1.226 4.139 2.060 6 M_GBM_00001 O7 O 0 1.413 6.810 11.955 7 M_GBM_00001 N8 N 0 0.581 0.378 2.179 8 M_GBM_00001 N9 N 0 1.322 2.530 2.037 9 M_GBM_00001 N10 N 0 0.623 7.471 9.520 10 M_GBM_00001 C11 C 0 -0.391 -0.679 2.391 11 M_GBM_00001 C12 C 0 -0.543 -1.012 3.856 12 M_GBM_00001 C13 C 0 0.020 -1.905 1.648 13 M_GBM_00001 C14 C 0 -1.566 -2.130 4.054 14 M_GBM_00001 C15 C 0 -0.983 -3.034 1.837 15 M_GBM_00001 C16 C 0 -1.184 -3.348 3.290 16 M_GBM_00001 C17 C 0 0.261 1.666 2.289 17 M_GBM_00001 C18 C 0 1.016 4.602 3.737 18 M_GBM_00001 C19 C 0 0.711 5.378 6.366 19 M_GBM_00001 C20 C 0 0.547 5.758 7.822 20 M_GBM_00001 C21 C 0 0.061 5.527 4.065 21 M_GBM_00001 C22 C 0 1.799 4.056 4.695 22 M_GBM_00001 C23 C 0 -0.059 5.916 5.377 23 M_GBM_00001 C24 C 0 1.652 4.444 6.018 24 M_GBM_00001 C25 C 0 0.773 7.211 8.091 25 M_GBM_00001 C26 C 0 -0.590 7.714 10.029 26 M_GBM_00001 C27 C 0 -0.746 7.635 11.529 27 M_GBM_00001 C28 C 0 0.173 7.124 12.422 28 M_GBM_00001 C29 C 0 -2.007 7.995 12.009 29 M_GBM_00001 C30 C 0 -0.167 6.917 13.766 30 M_GBM_00001 C31 C 0 -2.318 7.787 13.323 31 M_GBM_00001 C32 C 0 -1.434 7.254 14.206 32 M_GBM_00001 C33 C 0 2.359 6.190 12.818 33 M_GBM_00001 H1 H 0 1.522 0.131 1.944 34 M_GBM_00001 H2 H 0 2.211 2.122 1.826 35 M_GBM_00001 H3 H 0 1.425 7.468 10.116 36 M_GBM_00001 H4 H 0 -1.368 -0.350 2.008 37 M_GBM_00001 H5 H 0 -0.880 -0.115 4.397 38 M_GBM_00001 H6 H 0 0.429 -1.337 4.256 39 M_GBM_00001 H7 H 0 0.093 -1.667 0.577 40 M_GBM_00001 H8 H 0 1.002 -2.234 2.018 41 M_GBM_00001 H9 H 0 -1.622 -2.381 5.123 42 M_GBM_00001 H10 H 0 -2.550 -1.782 3.706 43 M_GBM_00001 H11 H 0 -1.947 -2.735 1.398 44 M_GBM_00001 H12 H 0 -0.611 -3.934 1.324 45 M_GBM_00001 H13 H 0 -1.982 -4.098 3.388 46 M_GBM_00001 H14 H 0 -0.248 -3.751 3.703 47 M_GBM_00001 H15 H 0 1.270 5.178 8.416 48 M_GBM_00001 H16 H 0 -0.475 5.501 8.136 49 M_GBM_00001 H17 H 0 -0.586 5.943 3.307 50 M_GBM_00001 H18 H 0 2.540 3.318 4.429 51 M_GBM_00001 H19 H 0 -0.786 6.672 5.633 52 M_GBM_00001 H20 H 0 2.283 4.007 6.779 53 M_GBM_00001 H21 H 0 1.789 7.489 7.773 54 M_GBM_00001 H22 H 0 0.037 7.806 7.531 55 M_GBM_00001 H23 H 0 -2.734 8.437 11.344 56 M_GBM_00001 H24 H 0 0.554 6.497 14.451 57 M_GBM_00001 H25 H 0 -1.716 7.097 15.237 58 M_GBM_00001 H26 H 0 3.295 6.013 12.269 59 M_GBM_00001 H27 H 0 2.556 6.848 13.678 60 M_GBM_00001 H28 H 0 1.956 5.231 13.175 61 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GBM_00001 CL1 C31 SING 1 M_GBM_00001 C31 C29 DOUB 2 M_GBM_00001 C31 C32 SING 3 M_GBM_00001 C29 C27 SING 4 M_GBM_00001 C32 C30 DOUB 5 M_GBM_00001 O6 C26 DOUB 6 M_GBM_00001 C27 C26 SING 7 M_GBM_00001 C27 C28 DOUB 8 M_GBM_00001 C30 C28 SING 9 M_GBM_00001 C26 N10 SING 10 M_GBM_00001 C28 O7 SING 11 M_GBM_00001 O3 C17 DOUB 12 M_GBM_00001 N10 C25 SING 13 M_GBM_00001 C23 C21 DOUB 14 M_GBM_00001 C23 C19 SING 15 M_GBM_00001 O7 C33 SING 16 M_GBM_00001 C21 C18 SING 17 M_GBM_00001 C25 C20 SING 18 M_GBM_00001 N9 C17 SING 19 M_GBM_00001 N9 S2 SING 20 M_GBM_00001 C17 N8 SING 21 M_GBM_00001 C20 C19 SING 22 M_GBM_00001 C19 C24 DOUB 23 M_GBM_00001 O5 S2 DOUB 24 M_GBM_00001 C18 S2 SING 25 M_GBM_00001 C18 C22 DOUB 26 M_GBM_00001 C14 C12 SING 27 M_GBM_00001 C14 C16 SING 28 M_GBM_00001 C13 C11 SING 29 M_GBM_00001 C13 C15 SING 30 M_GBM_00001 S2 O4 DOUB 31 M_GBM_00001 C12 C11 SING 32 M_GBM_00001 N8 C11 SING 33 M_GBM_00001 C15 C16 SING 34 M_GBM_00001 C24 C22 SING 35 M_GBM_00001 N8 H1 SING 36 M_GBM_00001 N9 H2 SING 37 M_GBM_00001 N10 H3 SING 38 M_GBM_00001 C11 H4 SING 39 M_GBM_00001 C12 H5 SING 40 M_GBM_00001 C12 H6 SING 41 M_GBM_00001 C13 H7 SING 42 M_GBM_00001 C13 H8 SING 43 M_GBM_00001 C14 H9 SING 44 M_GBM_00001 C14 H10 SING 45 M_GBM_00001 C15 H11 SING 46 M_GBM_00001 C15 H12 SING 47 M_GBM_00001 C16 H13 SING 48 M_GBM_00001 C16 H14 SING 49 M_GBM_00001 C20 H15 SING 50 M_GBM_00001 C20 H16 SING 51 M_GBM_00001 C21 H17 SING 52 M_GBM_00001 C22 H18 SING 53 M_GBM_00001 C23 H19 SING 54 M_GBM_00001 C24 H20 SING 55 M_GBM_00001 C25 H21 SING 56 M_GBM_00001 C25 H22 SING 57 M_GBM_00001 C29 H23 SING 58 M_GBM_00001 C30 H24 SING 59 M_GBM_00001 C32 H25 SING 60 M_GBM_00001 C33 H26 SING 61 M_GBM_00001 C33 H27 SING 62 M_GBM_00001 C33 H28 SING 63 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GBM_00001 SMILES 'COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl' M_GBM_00001 SMILES_CANONICAL 'COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl' M_GBM_00001 InChI ;InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) ; M_GBM_00001 InChIKey ZNNLBTZKUZBEKO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_GBM_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_GCZ_00001 # _pdbx_chem_comp_model.id M_GCZ_00001 _pdbx_chem_comp_model.comp_id GCZ # _pdbx_chem_comp_model_reference.model_id M_GCZ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SUVGUL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GCZ_00001 experiment_temperature 295.0 M_GCZ_00001 publication_doi 10.1107/S0108270198009883 M_GCZ_00001 r_factor 5.3 M_GCZ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GCZ_00001 O2 O 0 4.964 6.050 4.193 1 M_GCZ_00001 O3 O 0 6.840 6.468 0.341 2 M_GCZ_00001 O4 O 0 7.547 5.944 2.636 3 M_GCZ_00001 S1 S 0 6.530 5.984 1.647 4 M_GCZ_00001 N5 N 0 4.024 9.196 2.930 5 M_GCZ_00001 N6 N 0 3.959 7.995 3.672 6 M_GCZ_00001 N7 N 0 5.352 6.999 2.152 7 M_GCZ_00001 C8 C 0 4.133 11.550 3.155 8 M_GCZ_00001 C9 C 0 2.898 11.163 2.306 9 M_GCZ_00001 C10 C 0 3.642 12.582 4.185 10 M_GCZ_00001 C11 C 0 1.775 12.066 2.807 11 M_GCZ_00001 C12 C 0 4.613 10.262 3.758 12 M_GCZ_00001 C13 C 0 2.685 9.694 2.604 13 M_GCZ_00001 C14 C 0 2.150 12.421 4.199 14 M_GCZ_00001 C15 C 0 4.773 6.971 3.419 15 M_GCZ_00001 C16 C 0 5.819 4.384 1.497 16 M_GCZ_00001 C17 C 0 5.189 4.025 0.336 17 M_GCZ_00001 C18 C 0 5.916 3.475 2.525 18 M_GCZ_00001 C19 C 0 4.727 1.841 1.221 19 M_GCZ_00001 C20 C 0 4.645 2.764 0.210 20 M_GCZ_00001 C21 C 0 5.374 2.219 2.376 21 M_GCZ_00001 C22 C 0 4.095 0.491 1.073 22 M_GCZ_00001 H1 H 0 3.379 7.923 4.304 23 M_GCZ_00001 H2 H 0 5.070 7.591 1.596 24 M_GCZ_00001 H3 H 0 4.828 11.941 2.586 25 M_GCZ_00001 H4 H 0 3.067 11.309 1.351 26 M_GCZ_00001 H5 H 0 3.890 13.480 3.920 27 M_GCZ_00001 H6 H 0 4.017 12.398 5.062 28 M_GCZ_00001 H7 H 0 1.702 12.862 2.259 29 M_GCZ_00001 H8 H 0 0.925 11.597 2.791 30 M_GCZ_00001 H9 H 0 4.318 10.184 4.678 31 M_GCZ_00001 H10 H 0 5.583 10.216 3.737 32 M_GCZ_00001 H11 H 0 2.323 9.233 1.831 33 M_GCZ_00001 H12 H 0 2.080 9.577 3.353 34 M_GCZ_00001 H13 H 0 1.720 13.248 4.469 35 M_GCZ_00001 H14 H 0 1.887 11.719 4.814 36 M_GCZ_00001 H15 H 0 5.129 4.629 -0.367 37 M_GCZ_00001 H16 H 0 6.346 3.707 3.316 38 M_GCZ_00001 H17 H 0 4.210 2.535 -0.579 39 M_GCZ_00001 H18 H 0 5.447 1.609 3.075 40 M_GCZ_00001 H19 H 0 3.258 0.479 1.543 41 M_GCZ_00001 H20 H 0 4.678 -0.178 1.437 42 M_GCZ_00001 H21 H 0 3.942 0.311 0.142 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GCZ_00001 C22 C19 SING 1 M_GCZ_00001 C21 C19 DOUB 2 M_GCZ_00001 C21 C18 SING 3 M_GCZ_00001 C19 C20 SING 4 M_GCZ_00001 C18 C16 DOUB 5 M_GCZ_00001 C20 C17 DOUB 6 M_GCZ_00001 C16 C17 SING 7 M_GCZ_00001 C16 S1 SING 8 M_GCZ_00001 O2 C15 DOUB 9 M_GCZ_00001 C15 N7 SING 10 M_GCZ_00001 C15 N6 SING 11 M_GCZ_00001 N7 S1 SING 12 M_GCZ_00001 N6 N5 SING 13 M_GCZ_00001 O4 S1 DOUB 14 M_GCZ_00001 S1 O3 DOUB 15 M_GCZ_00001 C13 N5 SING 16 M_GCZ_00001 C13 C9 SING 17 M_GCZ_00001 N5 C12 SING 18 M_GCZ_00001 C9 C11 SING 19 M_GCZ_00001 C9 C8 SING 20 M_GCZ_00001 C11 C14 SING 21 M_GCZ_00001 C8 C12 SING 22 M_GCZ_00001 C8 C10 SING 23 M_GCZ_00001 C14 C10 SING 24 M_GCZ_00001 N6 H1 SING 25 M_GCZ_00001 N7 H2 SING 26 M_GCZ_00001 C8 H3 SING 27 M_GCZ_00001 C9 H4 SING 28 M_GCZ_00001 C10 H5 SING 29 M_GCZ_00001 C10 H6 SING 30 M_GCZ_00001 C11 H7 SING 31 M_GCZ_00001 C11 H8 SING 32 M_GCZ_00001 C12 H9 SING 33 M_GCZ_00001 C12 H10 SING 34 M_GCZ_00001 C13 H11 SING 35 M_GCZ_00001 C13 H12 SING 36 M_GCZ_00001 C14 H13 SING 37 M_GCZ_00001 C14 H14 SING 38 M_GCZ_00001 C17 H15 SING 39 M_GCZ_00001 C18 H16 SING 40 M_GCZ_00001 C20 H17 SING 41 M_GCZ_00001 C21 H18 SING 42 M_GCZ_00001 C22 H19 SING 43 M_GCZ_00001 C22 H20 SING 44 M_GCZ_00001 C22 H21 SING 45 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GCZ_00001 SMILES 'Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2' M_GCZ_00001 SMILES_CANONICAL 'Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2' M_GCZ_00001 InChI ;InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/t12-,13+ ; M_GCZ_00001 InChIKey BOVGTQGAOIONJV-BETUJISGSA-N # _pdbx_chem_comp_model_audit.model_id M_GCZ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_GR2_00001 # _pdbx_chem_comp_model.id M_GR2_00001 _pdbx_chem_comp_model.comp_id GR2 # _pdbx_chem_comp_model_reference.model_id M_GR2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code KUTGEL # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_GR2_00001 experiment_temperature 295.0 M_GR2_00001 publication_doi 10.1007/BF01161350 M_GR2_00001 r_factor 4.6 M_GR2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_GR2_00001 C1 C 0 -2.635 0.121 3.598 1 M_GR2_00001 C2 C 0 -3.495 0.761 2.719 2 M_GR2_00001 C3 C 0 -3.019 1.072 1.446 3 M_GR2_00001 C4 C 0 -1.736 0.748 1.071 4 M_GR2_00001 C5 C 0 -0.888 0.102 1.944 5 M_GR2_00001 C6 C 0 -1.350 -0.213 3.204 6 M_GR2_00001 C7 C 0 -0.613 -0.838 4.319 7 M_GR2_00001 C8 C 0 -1.491 -0.591 5.554 8 M_GR2_00001 C9 C 0 -2.894 -0.291 5.015 9 M_GR2_00001 C10 C 0 0.512 0.770 5.492 10 M_GR2_00001 C11 C 0 -0.762 0.566 6.170 11 M_GR2_00001 C12 C 0 -1.075 1.367 7.168 12 M_GR2_00001 C13 C 0 -2.285 2.055 9.042 13 M_GR2_00001 C14 C 0 -3.610 2.006 9.676 14 M_GR2_00001 C15 C 0 -3.509 1.569 10.915 15 M_GR2_00001 C16 C 0 -2.110 1.235 11.138 16 M_GR2_00001 C17 C 0 -4.521 1.401 12.005 17 M_GR2_00001 O1 O 0 1.367 1.587 5.695 18 M_GR2_00001 O2 O 0 0.665 -0.172 4.542 19 M_GR2_00001 O3 O 0 -2.237 1.256 7.881 20 M_GR2_00001 O4 O 0 -1.558 0.781 12.105 21 M_GR2_00001 O5 O 0 -1.387 1.517 10.003 22 M_GR2_00001 H1 H 0 -4.429 0.993 2.993 23 M_GR2_00001 H2 H 0 -3.618 1.540 0.796 24 M_GR2_00001 H3 H 0 -1.417 0.983 0.151 25 M_GR2_00001 H4 H 0 0.044 -0.132 1.675 26 M_GR2_00001 H5 H 0 -0.398 -1.716 4.132 27 M_GR2_00001 H6 H 0 -1.494 -1.366 6.177 28 M_GR2_00001 H7 H 0 -3.326 0.448 5.532 29 M_GR2_00001 H8 H 0 -3.477 -1.108 5.052 30 M_GR2_00001 H9 H 0 -0.410 2.117 7.481 31 M_GR2_00001 H10 H 0 -1.937 3.004 8.799 32 M_GR2_00001 H11 H 0 -4.471 2.266 9.225 33 M_GR2_00001 H12 H 0 -5.396 1.717 11.641 34 M_GR2_00001 H13 H 0 -4.558 0.425 12.231 35 M_GR2_00001 H14 H 0 -4.253 1.943 12.807 36 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_GR2_00001 C3 C2 DOUB 1 M_GR2_00001 C3 C4 SING 2 M_GR2_00001 C2 C1 SING 3 M_GR2_00001 C4 C5 DOUB 4 M_GR2_00001 C1 C9 SING 5 M_GR2_00001 C1 C6 DOUB 6 M_GR2_00001 C9 C8 SING 7 M_GR2_00001 C5 C6 SING 8 M_GR2_00001 C6 C7 SING 9 M_GR2_00001 C8 C7 SING 10 M_GR2_00001 C8 C11 SING 11 M_GR2_00001 C7 O2 SING 12 M_GR2_00001 O3 C13 SING 13 M_GR2_00001 O3 C12 SING 14 M_GR2_00001 O5 C13 SING 15 M_GR2_00001 O5 C16 SING 16 M_GR2_00001 C13 C14 SING 17 M_GR2_00001 C11 C12 DOUB 18 M_GR2_00001 C11 C10 SING 19 M_GR2_00001 O2 C10 SING 20 M_GR2_00001 C16 O4 DOUB 21 M_GR2_00001 C16 C15 SING 22 M_GR2_00001 C14 C15 DOUB 23 M_GR2_00001 C10 O1 DOUB 24 M_GR2_00001 C15 C17 SING 25 M_GR2_00001 C2 H1 SING 26 M_GR2_00001 C3 H2 SING 27 M_GR2_00001 C4 H3 SING 28 M_GR2_00001 C5 H4 SING 29 M_GR2_00001 C7 H5 SING 30 M_GR2_00001 C8 H6 SING 31 M_GR2_00001 C9 H7 SING 32 M_GR2_00001 C9 H8 SING 33 M_GR2_00001 C12 H9 SING 34 M_GR2_00001 C13 H10 SING 35 M_GR2_00001 C14 H11 SING 36 M_GR2_00001 C17 H12 SING 37 M_GR2_00001 C17 H13 SING 38 M_GR2_00001 C17 H14 SING 39 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_GR2_00001 SMILES 'CC1=CC(OC1=O)OC=C2C3Cc4ccccc4C3OC2=O' M_GR2_00001 SMILES_CANONICAL 'CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3Cc4ccccc4[C@H]3OC2=O' M_GR2_00001 InChI ;InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1 ; M_GR2_00001 InChIKey XHSDUVBUZOUAOQ-WJQMYRPNSA-N # _pdbx_chem_comp_model_audit.model_id M_GR2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_H8N_00001 # _pdbx_chem_comp_model.id M_H8N_00001 _pdbx_chem_comp_model.comp_id H8N # _pdbx_chem_comp_model_reference.model_id M_H8N_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code ZODWEU # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_H8N_00001 experiment_temperature 295.0 M_H8N_00001 publication_doi 10.1039/jm9950502195 M_H8N_00001 r_factor 4.62 M_H8N_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_H8N_00001 NAA N 0 -6.680 0.335 7.775 1 M_H8N_00001 CAC C 0 -5.734 0.970 7.911 2 M_H8N_00001 CAI C 0 -4.531 1.735 8.079 3 M_H8N_00001 CAF C 0 -3.297 1.141 7.861 4 M_H8N_00001 CAD C 0 -2.137 1.851 8.040 5 M_H8N_00001 CAH C 0 -2.184 3.181 8.434 6 M_H8N_00001 OAB O 0 -1.010 3.842 8.587 7 M_H8N_00001 CAE C 0 -3.414 3.780 8.646 8 M_H8N_00001 CAG C 0 -4.574 3.061 8.471 9 M_H8N_00001 H1 H 0 -3.261 0.225 7.575 10 M_H8N_00001 H2 H 0 -1.286 1.429 7.900 11 M_H8N_00001 H3 H 0 -1.190 4.933 8.867 12 M_H8N_00001 H4 H 0 -3.453 4.699 8.921 13 M_H8N_00001 H5 H 0 -5.427 3.477 8.614 14 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_H8N_00001 OAB CAH SING 1 M_H8N_00001 CAH CAD DOUB 2 M_H8N_00001 CAH CAE SING 3 M_H8N_00001 CAD CAF SING 4 M_H8N_00001 CAE CAG DOUB 5 M_H8N_00001 CAF CAI DOUB 6 M_H8N_00001 CAG CAI SING 7 M_H8N_00001 CAI CAC SING 8 M_H8N_00001 CAC NAA TRIP 9 M_H8N_00001 CAF H1 SING 10 M_H8N_00001 CAD H2 SING 11 M_H8N_00001 OAB H3 SING 12 M_H8N_00001 CAE H4 SING 13 M_H8N_00001 CAG H5 SING 14 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_H8N_00001 SMILES 'c1cc(ccc1C#N)O' M_H8N_00001 SMILES_CANONICAL 'c1cc(ccc1C#N)O' M_H8N_00001 InChI 'InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H' M_H8N_00001 InChIKey CVNOWLNNPYYEOH-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_H8N_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_IPJ_00001 # _pdbx_chem_comp_model.id M_IPJ_00001 _pdbx_chem_comp_model.comp_id IPJ # _pdbx_chem_comp_model_reference.model_id M_IPJ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VAGNEX # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_IPJ_00001 experiment_temperature 293.0 M_IPJ_00001 publication_doi None M_IPJ_00001 r_factor 4.56 M_IPJ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_IPJ_00001 O16 O 0 3.441 7.352 14.278 1 M_IPJ_00001 C7 C 0 3.948 8.204 13.546 2 M_IPJ_00001 C2 C 0 5.027 9.067 14.084 3 M_IPJ_00001 C3 C 0 5.514 10.175 13.404 4 M_IPJ_00001 C4 C 0 6.537 10.933 13.942 5 M_IPJ_00001 C5 C 0 7.075 10.607 15.158 6 M_IPJ_00001 C6 C 0 6.587 9.521 15.852 7 M_IPJ_00001 C1 C 0 5.580 8.762 15.314 8 M_IPJ_00001 C8 C 0 3.560 8.333 12.146 9 M_IPJ_00001 C9 C 0 2.519 7.696 11.607 10 M_IPJ_00001 C10 C 0 2.129 7.681 10.211 11 M_IPJ_00001 C15 C 0 2.865 8.335 9.213 12 M_IPJ_00001 C14 C 0 2.526 8.237 7.892 13 M_IPJ_00001 C13 C 0 1.413 7.503 7.506 14 M_IPJ_00001 O17 O 0 1.138 7.450 6.176 15 M_IPJ_00001 C12 C 0 0.662 6.863 8.461 16 M_IPJ_00001 C11 C 0 1.015 6.954 9.794 17 M_IPJ_00001 H1 H 0 5.149 10.410 12.582 18 M_IPJ_00001 H2 H 0 6.863 11.668 13.475 19 M_IPJ_00001 H3 H 0 7.766 11.117 15.513 20 M_IPJ_00001 H4 H 0 6.940 9.303 16.684 21 M_IPJ_00001 H5 H 0 5.262 8.026 15.785 22 M_IPJ_00001 H6 H 0 4.066 8.889 11.599 23 M_IPJ_00001 H7 H 0 1.985 7.209 12.192 24 M_IPJ_00001 H8 H 0 3.602 8.848 9.456 25 M_IPJ_00001 H9 H 0 3.044 8.666 7.249 26 M_IPJ_00001 H10 H 0 0.575 6.871 6.037 27 M_IPJ_00001 H11 H 0 -0.084 6.368 8.211 28 M_IPJ_00001 H12 H 0 0.495 6.519 10.432 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_IPJ_00001 C4 C3 DOUB 1 M_IPJ_00001 C4 C5 SING 2 M_IPJ_00001 C12 C11 DOUB 3 M_IPJ_00001 C12 C13 SING 4 M_IPJ_00001 C11 C10 SING 5 M_IPJ_00001 O17 C13 SING 6 M_IPJ_00001 C3 C2 SING 7 M_IPJ_00001 C5 C6 DOUB 8 M_IPJ_00001 C13 C14 DOUB 9 M_IPJ_00001 C10 C9 SING 10 M_IPJ_00001 C10 C15 DOUB 11 M_IPJ_00001 C9 C8 DOUB 12 M_IPJ_00001 C14 C15 SING 13 M_IPJ_00001 C2 C7 SING 14 M_IPJ_00001 C2 C1 DOUB 15 M_IPJ_00001 C6 C1 SING 16 M_IPJ_00001 C8 C7 SING 17 M_IPJ_00001 C7 O16 DOUB 18 M_IPJ_00001 C3 H1 SING 19 M_IPJ_00001 C4 H2 SING 20 M_IPJ_00001 C5 H3 SING 21 M_IPJ_00001 C6 H4 SING 22 M_IPJ_00001 C1 H5 SING 23 M_IPJ_00001 C8 H6 SING 24 M_IPJ_00001 C9 H7 SING 25 M_IPJ_00001 C15 H8 SING 26 M_IPJ_00001 C14 H9 SING 27 M_IPJ_00001 O17 H10 SING 28 M_IPJ_00001 C12 H11 SING 29 M_IPJ_00001 C11 H12 SING 30 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_IPJ_00001 SMILES 'c1ccc(cc1)C(=O)C=Cc2ccc(cc2)O' M_IPJ_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)/C=C/c2ccc(cc2)O' M_IPJ_00001 InChI ;InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+ ; M_IPJ_00001 InChIKey PWWCDTYUYPOAIU-DHZHZOJOSA-N # _pdbx_chem_comp_model_audit.model_id M_IPJ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_MKS_00001 # _pdbx_chem_comp_model.id M_MKS_00001 _pdbx_chem_comp_model.comp_id MKS # _pdbx_chem_comp_model_reference.model_id M_MKS_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code WAFVAC # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MKS_00001 experiment_temperature 150.0 M_MKS_00001 publication_doi 10.1107/S1600536810049123 M_MKS_00001 r_factor 4.06 M_MKS_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MKS_00001 CAD C 0 7.590 4.266 1.859 1 M_MKS_00001 CAS C 0 7.992 5.133 3.027 2 M_MKS_00001 CAE C 0 7.767 6.607 2.836 3 M_MKS_00001 CAK C 0 8.523 4.573 4.111 4 M_MKS_00001 CAO C 0 9.047 5.269 5.335 5 M_MKS_00001 CAX C 0 10.508 4.898 5.585 6 M_MKS_00001 CBD C 0 10.929 3.942 6.553 7 M_MKS_00001 CAZ C 0 10.035 3.112 7.362 8 M_MKS_00001 OAF O 0 8.786 3.127 7.251 9 M_MKS_00001 CBC C 0 10.665 2.229 8.317 10 M_MKS_00001 CAV C 0 9.903 1.399 9.178 11 M_MKS_00001 OAI O 0 8.548 1.492 9.126 12 M_MKS_00001 CAW C 0 10.485 0.502 10.058 13 M_MKS_00001 CAN C 0 9.657 -0.368 10.979 14 M_MKS_00001 CAJ C 0 9.342 0.320 12.278 15 M_MKS_00001 CAR C 0 9.616 -0.094 13.506 16 M_MKS_00001 CAC C 0 10.337 -1.368 13.826 17 M_MKS_00001 CAB C 0 9.215 0.722 14.703 18 M_MKS_00001 CAT C 0 11.892 0.437 10.070 19 M_MKS_00001 OAG O 0 12.451 -0.465 10.921 20 M_MKS_00001 CAL C 0 12.680 1.234 9.252 21 M_MKS_00001 CBA C 0 12.054 2.119 8.404 22 M_MKS_00001 OAQ O 0 12.866 2.893 7.629 23 M_MKS_00001 CBB C 0 12.314 3.760 6.724 24 M_MKS_00001 CAM C 0 13.259 4.442 5.978 25 M_MKS_00001 CAU C 0 12.840 5.338 5.026 26 M_MKS_00001 OAH O 0 13.705 6.046 4.261 27 M_MKS_00001 CAY C 0 11.460 5.567 4.830 28 M_MKS_00001 OAP O 0 11.055 6.543 3.946 29 M_MKS_00001 CAA C 0 11.301 6.237 2.572 30 M_MKS_00001 H1 H 0 7.708 3.293 2.053 31 M_MKS_00001 H2 H 0 6.682 4.456 1.602 32 M_MKS_00001 H3 H 0 8.151 4.493 1.100 33 M_MKS_00001 H4 H 0 6.817 6.789 2.792 34 M_MKS_00001 H5 H 0 8.160 7.122 3.563 35 M_MKS_00001 H6 H 0 8.148 6.900 1.985 36 M_MKS_00001 H7 H 0 8.599 3.619 4.128 37 M_MKS_00001 H8 H 0 9.000 6.213 5.246 38 M_MKS_00001 H9 H 0 8.532 5.022 6.089 39 M_MKS_00001 H10 H 0 8.379 2.034 8.495 40 M_MKS_00001 H11 H 0 10.117 -1.216 11.134 41 M_MKS_00001 H12 H 0 8.833 -0.581 10.533 42 M_MKS_00001 H13 H 0 8.905 1.158 12.210 43 M_MKS_00001 H14 H 0 9.756 -1.925 14.371 44 M_MKS_00001 H15 H 0 11.102 -1.151 14.350 45 M_MKS_00001 H16 H 0 10.594 -1.853 13.023 46 M_MKS_00001 H17 H 0 8.737 1.541 14.446 47 M_MKS_00001 H18 H 0 8.652 0.189 15.282 48 M_MKS_00001 H19 H 0 9.982 0.955 15.229 49 M_MKS_00001 H20 H 0 13.308 -0.379 10.904 50 M_MKS_00001 H21 H 0 13.606 1.184 9.275 51 M_MKS_00001 H22 H 0 14.177 4.293 6.124 52 M_MKS_00001 H23 H 0 14.450 6.006 4.642 53 M_MKS_00001 H24 H 0 11.000 6.963 2.026 54 M_MKS_00001 H25 H 0 12.229 6.091 2.397 55 M_MKS_00001 H26 H 0 10.801 5.444 2.322 56 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MKS_00001 CAD CAS SING 1 M_MKS_00001 CAE CAS SING 2 M_MKS_00001 CAS CAK DOUB 3 M_MKS_00001 CAA OAP SING 4 M_MKS_00001 CAK CAO SING 5 M_MKS_00001 OAP CAY SING 6 M_MKS_00001 CAO CAX SING 7 M_MKS_00001 CAY CAX DOUB 8 M_MKS_00001 CAY CAU SING 9 M_MKS_00001 CAX CBD SING 10 M_MKS_00001 OAH CAU SING 11 M_MKS_00001 OAF CAZ DOUB 12 M_MKS_00001 CAU CAM DOUB 13 M_MKS_00001 CBD CAZ SING 14 M_MKS_00001 CBD CBB DOUB 15 M_MKS_00001 CAZ CBC SING 16 M_MKS_00001 CAM CBB SING 17 M_MKS_00001 CBB OAQ SING 18 M_MKS_00001 OAI CAV SING 19 M_MKS_00001 CBC CAV SING 20 M_MKS_00001 CBC CBA DOUB 21 M_MKS_00001 CAV CAW DOUB 22 M_MKS_00001 OAQ CBA SING 23 M_MKS_00001 CBA CAL SING 24 M_MKS_00001 CAW CAN SING 25 M_MKS_00001 CAW CAT SING 26 M_MKS_00001 CAN CAJ SING 27 M_MKS_00001 CAL CAT DOUB 28 M_MKS_00001 CAJ CAR DOUB 29 M_MKS_00001 CAT OAG SING 30 M_MKS_00001 CAR CAB SING 31 M_MKS_00001 CAR CAC SING 32 M_MKS_00001 CAD H1 SING 33 M_MKS_00001 CAD H2 SING 34 M_MKS_00001 CAD H3 SING 35 M_MKS_00001 CAE H4 SING 36 M_MKS_00001 CAE H5 SING 37 M_MKS_00001 CAE H6 SING 38 M_MKS_00001 CAK H7 SING 39 M_MKS_00001 CAO H8 SING 40 M_MKS_00001 CAO H9 SING 41 M_MKS_00001 OAI H10 SING 42 M_MKS_00001 CAN H11 SING 43 M_MKS_00001 CAN H12 SING 44 M_MKS_00001 CAJ H13 SING 45 M_MKS_00001 CAC H14 SING 46 M_MKS_00001 CAC H15 SING 47 M_MKS_00001 CAC H16 SING 48 M_MKS_00001 CAB H17 SING 49 M_MKS_00001 CAB H18 SING 50 M_MKS_00001 CAB H19 SING 51 M_MKS_00001 OAG H20 SING 52 M_MKS_00001 CAL H21 SING 53 M_MKS_00001 CAM H22 SING 54 M_MKS_00001 OAH H23 SING 55 M_MKS_00001 CAA H24 SING 56 M_MKS_00001 CAA H25 SING 57 M_MKS_00001 CAA H26 SING 58 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MKS_00001 SMILES 'CC(=CCc1c(cc2c(c1O)c(=O)c3c(o2)cc(c(c3CC=C(C)C)OC)O)O)C' M_MKS_00001 SMILES_CANONICAL 'CC(=CCc1c(cc2c(c1O)c(=O)c3c(o2)cc(c(c3CC=C(C)C)OC)O)O)C' M_MKS_00001 InChI ;InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 ; M_MKS_00001 InChIKey GNRIZKKCNOBBMO-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MKS_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_MRI_00001 # _pdbx_chem_comp_model.id M_MRI_00001 _pdbx_chem_comp_model.comp_id MRI # _pdbx_chem_comp_model_reference.model_id M_MRI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PILCES # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_MRI_00001 experiment_temperature 295.0 M_MRI_00001 publication_doi '10.1016/0022-2860(93)07867-V' M_MRI_00001 r_factor 3.4 M_MRI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_MRI_00001 OAB O 0 2.875 2.277 1.880 1 M_MRI_00001 CAM C 0 3.840 3.065 2.456 2 M_MRI_00001 CAN C 0 3.498 4.448 2.748 3 M_MRI_00001 OAD O 0 2.355 4.890 2.464 4 M_MRI_00001 CAI C 0 4.537 5.226 3.365 5 M_MRI_00001 CAO C 0 4.349 6.589 3.737 6 M_MRI_00001 OAC O 0 3.165 7.193 3.513 7 M_MRI_00001 CAS C 0 5.369 7.294 4.315 8 M_MRI_00001 CAR C 0 6.611 6.670 4.547 9 M_MRI_00001 OAF O 0 7.577 7.417 5.120 10 M_MRI_00001 CAP C 0 6.839 5.339 4.190 11 M_MRI_00001 CAJ C 0 5.791 4.656 3.595 12 M_MRI_00001 OAA O 0 6.058 3.362 3.235 13 M_MRI_00001 CAK C 0 5.084 2.571 2.675 14 M_MRI_00001 CAL C 0 5.608 1.248 2.336 15 M_MRI_00001 CAT C 0 6.910 1.154 1.824 16 M_MRI_00001 CAV C 0 7.487 -0.059 1.510 17 M_MRI_00001 CAW C 0 6.766 -1.228 1.730 18 M_MRI_00001 OAG O 0 7.365 -2.414 1.383 19 M_MRI_00001 CAU C 0 5.488 -1.179 2.240 20 M_MRI_00001 CAQ C 0 4.902 0.049 2.539 21 M_MRI_00001 OAE O 0 3.642 0.020 3.078 22 M_MRI_00001 H1 H 0 2.152 2.701 1.836 23 M_MRI_00001 H2 H 0 2.607 6.582 3.137 24 M_MRI_00001 H3 H 0 5.189 8.325 4.629 25 M_MRI_00001 H4 H 0 8.304 6.950 5.275 26 M_MRI_00001 H5 H 0 7.773 4.863 4.419 27 M_MRI_00001 H6 H 0 7.474 2.088 1.712 28 M_MRI_00001 H7 H 0 8.502 -0.074 1.092 29 M_MRI_00001 H8 H 0 6.865 -3.119 1.653 30 M_MRI_00001 H9 H 0 4.870 -2.088 2.449 31 M_MRI_00001 H10 H 0 3.108 0.810 2.785 32 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_MRI_00001 OAC CAO SING 1 M_MRI_00001 OAD CAN DOUB 2 M_MRI_00001 CAO CAS DOUB 3 M_MRI_00001 CAO CAI SING 4 M_MRI_00001 CAN CAI SING 5 M_MRI_00001 CAN CAM SING 6 M_MRI_00001 CAS CAR SING 7 M_MRI_00001 OAB CAM SING 8 M_MRI_00001 CAI CAJ DOUB 9 M_MRI_00001 CAM CAK DOUB 10 M_MRI_00001 CAR OAF SING 11 M_MRI_00001 CAR CAP DOUB 12 M_MRI_00001 CAJ CAP SING 13 M_MRI_00001 CAJ OAA SING 14 M_MRI_00001 CAK OAA SING 15 M_MRI_00001 CAK CAL SING 16 M_MRI_00001 OAE CAQ SING 17 M_MRI_00001 CAL CAQ DOUB 18 M_MRI_00001 CAL CAT SING 19 M_MRI_00001 CAQ CAU SING 20 M_MRI_00001 CAT CAV DOUB 21 M_MRI_00001 CAU CAW DOUB 22 M_MRI_00001 CAV CAW SING 23 M_MRI_00001 CAW OAG SING 24 M_MRI_00001 OAB H1 SING 25 M_MRI_00001 OAC H2 SING 26 M_MRI_00001 CAS H3 SING 27 M_MRI_00001 OAF H4 SING 28 M_MRI_00001 CAP H5 SING 29 M_MRI_00001 CAT H6 SING 30 M_MRI_00001 CAV H7 SING 31 M_MRI_00001 OAG H8 SING 32 M_MRI_00001 CAU H9 SING 33 M_MRI_00001 OAE H10 SING 34 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_MRI_00001 SMILES 'c1cc(c(cc1O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O' M_MRI_00001 SMILES_CANONICAL 'c1cc(c(cc1O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O' M_MRI_00001 InChI ;InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H ; M_MRI_00001 InChIKey YXOLAZRVSSWPPT-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_MRI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_NKI_00001 # _pdbx_chem_comp_model.id M_NKI_00001 _pdbx_chem_comp_model.comp_id NKI # _pdbx_chem_comp_model_reference.model_id M_NKI_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code VAMLUS # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_NKI_00001 experiment_temperature 296.0 M_NKI_00001 publication_doi 10.1016/j.tetlet.2011.12.023 M_NKI_00001 r_factor 4.85 M_NKI_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_NKI_00001 CL CL 0 6.870 0.830 5.632 1 M_NKI_00001 OAA O 0 2.316 4.137 12.034 2 M_NKI_00001 CAC C 0 -1.458 0.831 11.842 3 M_NKI_00001 CAD C 0 -1.206 1.866 12.715 4 M_NKI_00001 CAE C 0 4.452 1.933 6.037 5 M_NKI_00001 CAF C 0 5.389 0.716 7.882 6 M_NKI_00001 CAG C 0 -0.636 0.583 10.765 7 M_NKI_00001 CAH C 0 -0.112 2.677 12.502 8 M_NKI_00001 CAI C 0 3.365 2.253 6.818 9 M_NKI_00001 CAJ C 0 4.280 1.032 8.640 10 M_NKI_00001 NAK N 0 2.600 3.072 10.069 11 M_NKI_00001 NAL N 0 1.381 1.128 9.527 12 M_NKI_00001 CAM C 0 1.923 3.300 11.212 13 M_NKI_00001 CAN C 0 5.468 1.183 6.582 14 M_NKI_00001 CAO C 0 3.267 1.817 8.123 15 M_NKI_00001 CAP C 0 0.481 1.395 10.546 16 M_NKI_00001 CAQ C 0 0.736 2.455 11.422 17 M_NKI_00001 CAR C 0 2.097 2.257 8.970 18 M_NKI_00001 HAC H 0 -2.198 0.287 11.984 19 M_NKI_00001 HAD H 0 -1.769 2.016 13.440 20 M_NKI_00001 HAE H 0 4.499 2.220 5.153 21 M_NKI_00001 HAF H 0 6.072 0.197 8.240 22 M_NKI_00001 HAG H 0 -0.824 -0.120 10.186 23 M_NKI_00001 HAH H 0 0.062 3.379 13.086 24 M_NKI_00001 HAI H 0 2.683 2.773 6.458 25 M_NKI_00001 HAJ H 0 4.215 0.712 9.511 26 M_NKI_00001 HNAK H 0 3.377 3.430 9.983 27 M_NKI_00001 HNAL H 0 1.508 0.328 9.238 28 M_NKI_00001 HAR H 0 1.485 2.793 8.424 29 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_NKI_00001 CL CAN SING 1 M_NKI_00001 OAA CAM DOUB 2 M_NKI_00001 CAC CAD DOUB 3 M_NKI_00001 CAC CAG SING 4 M_NKI_00001 CAD CAH SING 5 M_NKI_00001 CAE CAI DOUB 6 M_NKI_00001 CAE CAN SING 7 M_NKI_00001 CAF CAJ SING 8 M_NKI_00001 CAF CAN DOUB 9 M_NKI_00001 CAG CAP DOUB 10 M_NKI_00001 CAH CAQ DOUB 11 M_NKI_00001 CAI CAO SING 12 M_NKI_00001 CAJ CAO DOUB 13 M_NKI_00001 NAK CAM SING 14 M_NKI_00001 NAK CAR SING 15 M_NKI_00001 NAL CAP SING 16 M_NKI_00001 NAL CAR SING 17 M_NKI_00001 CAM CAQ SING 18 M_NKI_00001 CAO CAR SING 19 M_NKI_00001 CAP CAQ SING 20 M_NKI_00001 CAC HAC SING 21 M_NKI_00001 CAD HAD SING 22 M_NKI_00001 CAE HAE SING 23 M_NKI_00001 CAF HAF SING 24 M_NKI_00001 CAG HAG SING 25 M_NKI_00001 CAH HAH SING 26 M_NKI_00001 CAI HAI SING 27 M_NKI_00001 CAJ HAJ SING 28 M_NKI_00001 NAK HNAK SING 29 M_NKI_00001 NAL HNAL SING 30 M_NKI_00001 CAR HAR SING 31 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_NKI_00001 SMILES 'c1ccc2c(c1)C(=O)NC(N2)c3ccc(cc3)Cl' M_NKI_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)N[C@H](N2)c3ccc(cc3)Cl' M_NKI_00001 InChI ;InChI=1S/C14H11ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)/t13-/m0/s1 ; M_NKI_00001 InChIKey FPWIEUZTQYJRJZ-ZDUSSCGKSA-N # _pdbx_chem_comp_model_audit.model_id M_NKI_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_PN6_00001 # _pdbx_chem_comp_model.id M_PN6_00001 _pdbx_chem_comp_model.comp_id PN6 # _pdbx_chem_comp_model_reference.model_id M_PN6_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code GESXOT # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_PN6_00001 experiment_temperature 90.0 M_PN6_00001 publication_doi 10.1021/jm2009088 M_PN6_00001 r_factor 6.46 M_PN6_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_PN6_00001 C6 C 0 -1.224 -13.334 8.795 1 M_PN6_00001 C2 C 0 0.052 -13.694 8.203 2 M_PN6_00001 C4 C 0 1.660 -15.015 7.633 3 M_PN6_00001 C23 C 0 -0.195 -10.901 6.620 4 M_PN6_00001 C22 C 0 1.078 -11.420 7.280 5 M_PN6_00001 C24 C 0 1.307 -10.700 8.623 6 M_PN6_00001 C25 C 0 2.251 -11.108 6.334 7 M_PN6_00001 C1 C 0 0.987 -12.901 7.552 8 M_PN6_00001 N5 N 0 1.992 -13.776 7.198 9 M_PN6_00001 N3 N 0 0.502 -15.023 8.243 10 M_PN6_00001 C7 C 0 -2.157 -14.194 9.263 11 M_PN6_00001 C8 C 0 -3.412 -13.704 9.882 12 M_PN6_00001 O20 O 0 -3.679 -12.506 10.006 13 M_PN6_00001 N9 N 0 -4.261 -14.671 10.362 14 M_PN6_00001 N12 N 0 -1.971 -15.585 9.187 15 M_PN6_00001 C11 C 0 -2.825 -16.531 9.621 16 M_PN6_00001 O21 O 0 -2.573 -17.735 9.495 17 M_PN6_00001 C10 C 0 -4.071 -16.057 10.282 18 M_PN6_00001 C13 C 0 -4.911 -17.008 10.750 19 M_PN6_00001 C14 C 0 -6.216 -16.909 11.407 20 M_PN6_00001 C15 C 0 -7.144 -15.884 11.181 21 M_PN6_00001 C16 C 0 -8.372 -15.893 11.826 22 M_PN6_00001 C17 C 0 -8.698 -16.911 12.706 23 M_PN6_00001 C18 C 0 -7.804 -17.945 12.931 24 M_PN6_00001 C19 C 0 -6.580 -17.951 12.273 25 M_PN6_00001 H1 H 0 -1.421 -12.407 8.860 26 M_PN6_00001 H2 H 0 2.203 -15.786 7.509 27 M_PN6_00001 H3 H 0 -0.120 -9.934 6.482 28 M_PN6_00001 H4 H 0 -0.319 -11.346 5.756 29 M_PN6_00001 H5 H 0 -0.964 -11.089 7.198 30 M_PN6_00001 H6 H 0 0.526 -10.828 9.200 31 M_PN6_00001 H7 H 0 1.442 -9.743 8.461 32 M_PN6_00001 H8 H 0 2.101 -11.071 9.062 33 M_PN6_00001 H9 H 0 3.095 -11.339 6.775 34 M_PN6_00001 H10 H 0 2.155 -11.634 5.513 35 M_PN6_00001 H11 H 0 2.247 -10.155 6.114 36 M_PN6_00001 H12 H 0 2.728 -13.564 6.761 37 M_PN6_00001 H14 H 0 -1.222 -15.866 8.820 38 M_PN6_00001 H15 H 0 -4.599 -17.897 10.633 39 M_PN6_00001 H17 H 0 -6.931 -15.179 10.581 40 M_PN6_00001 H18 H 0 -8.994 -15.194 11.663 41 M_PN6_00001 H19 H 0 -9.534 -16.900 13.157 42 M_PN6_00001 H20 H 0 -8.025 -18.647 13.530 43 M_PN6_00001 H21 H 0 -5.979 -18.673 12.413 44 M_PN6_00001 H13 H 0 -4.996 -14.393 10.758 45 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_PN6_00001 C17 C18 DOUB 1 M_PN6_00001 C17 C16 SING 2 M_PN6_00001 C18 C19 SING 3 M_PN6_00001 C16 C15 DOUB 4 M_PN6_00001 C19 C14 DOUB 5 M_PN6_00001 C15 C14 SING 6 M_PN6_00001 C14 C13 SING 7 M_PN6_00001 C13 C10 DOUB 8 M_PN6_00001 N9 C10 SING 9 M_PN6_00001 N9 C8 SING 10 M_PN6_00001 C10 C11 SING 11 M_PN6_00001 O20 C8 DOUB 12 M_PN6_00001 C8 C7 SING 13 M_PN6_00001 C11 O21 DOUB 14 M_PN6_00001 C11 N12 SING 15 M_PN6_00001 C7 N12 SING 16 M_PN6_00001 C7 C6 DOUB 17 M_PN6_00001 C6 C2 SING 18 M_PN6_00001 C2 N3 SING 19 M_PN6_00001 C2 C1 DOUB 20 M_PN6_00001 N3 C4 DOUB 21 M_PN6_00001 C25 C22 SING 22 M_PN6_00001 C1 C22 SING 23 M_PN6_00001 C1 N5 SING 24 M_PN6_00001 C24 C22 SING 25 M_PN6_00001 C22 C23 SING 26 M_PN6_00001 C4 N5 SING 27 M_PN6_00001 C6 H1 SING 28 M_PN6_00001 C4 H2 SING 29 M_PN6_00001 C23 H3 SING 30 M_PN6_00001 C23 H4 SING 31 M_PN6_00001 C23 H5 SING 32 M_PN6_00001 C24 H6 SING 33 M_PN6_00001 C24 H7 SING 34 M_PN6_00001 C24 H8 SING 35 M_PN6_00001 C25 H9 SING 36 M_PN6_00001 C25 H10 SING 37 M_PN6_00001 C25 H11 SING 38 M_PN6_00001 N5 H12 SING 39 M_PN6_00001 N12 H14 SING 40 M_PN6_00001 C13 H15 SING 41 M_PN6_00001 C15 H17 SING 42 M_PN6_00001 C16 H18 SING 43 M_PN6_00001 C17 H19 SING 44 M_PN6_00001 C18 H20 SING 45 M_PN6_00001 C19 H21 SING 46 M_PN6_00001 N9 H13 SING 47 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_PN6_00001 SMILES 'CC(C)(C)c1c(nc[nH]1)C=c2c(=O)[nH]c(=Cc3ccccc3)c(=O)[nH]2' M_PN6_00001 SMILES_CANONICAL 'CC(C)(C)c1c(nc[nH]1)/C=c\2/c(=O)[nH]/c(=C\c3ccccc3)/c(=O)[nH]2' M_PN6_00001 InChI ;InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- ; M_PN6_00001 InChIKey UNRCMCRRFYFGFX-TYPNBTCFSA-N # _pdbx_chem_comp_model_audit.model_id M_PN6_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_RCD_00001 # _pdbx_chem_comp_model.id M_RCD_00001 _pdbx_chem_comp_model.comp_id RCD # _pdbx_chem_comp_model_reference.model_id M_RCD_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code CIWMIE10 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_RCD_00001 experiment_temperature 295.0 M_RCD_00001 publication_doi None M_RCD_00001 r_factor 6.1 M_RCD_00001 has_disorder Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_RCD_00001 C1A C 0 -0.437 -2.213 10.663 1 M_RCD_00001 C1B C 0 -5.402 -2.026 8.807 2 M_RCD_00001 C1C C 0 -8.222 1.031 5.515 3 M_RCD_00001 C1D C 0 -7.121 4.995 2.172 4 M_RCD_00001 C1E C 0 -2.475 6.990 0.493 5 M_RCD_00001 C1F C 0 2.421 7.355 2.495 6 M_RCD_00001 C1G C 0 5.092 4.254 5.844 7 M_RCD_00001 C1H C 0 3.946 0.532 9.400 8 M_RCD_00001 C2A C 0 0.206 -1.366 11.722 9 M_RCD_00001 O2A O 0 -0.817 -0.893 12.608 10 M_RCD_00001 C2B C 0 -5.161 -1.904 10.312 11 M_RCD_00001 O2B O 0 -6.135 -1.070 10.922 12 M_RCD_00001 C2C C 0 -8.565 1.093 6.995 13 M_RCD_00001 O2C O 0 -9.043 2.385 7.352 14 M_RCD_00001 C2D C 0 -7.833 5.426 3.456 15 M_RCD_00001 O2D O 0 -7.460 6.734 3.838 16 M_RCD_00001 C2E C 0 -3.635 7.890 0.905 17 M_RCD_00001 O2E O 0 -3.136 9.142 1.426 18 M_RCD_00001 C2F C 0 1.497 8.528 2.795 19 M_RCD_00001 O2F O 0 1.895 9.115 4.009 20 M_RCD_00001 C2G C 0 5.101 5.803 6.024 21 M_RCD_00001 O2G O 0 5.221 6.149 7.408 22 M_RCD_00001 C2H C 0 4.372 1.886 9.915 23 M_RCD_00001 O2H O 0 3.805 2.142 11.186 24 M_RCD_00001 C3A C 0 0.930 -0.172 11.108 25 M_RCD_00001 O3A O 0 1.635 0.570 12.124 26 M_RCD_00001 C3B C 0 -3.752 -1.283 10.524 27 M_RCD_00001 O3B O 0 -3.465 -1.329 11.926 28 M_RCD_00001 C3C C 0 -7.387 0.679 7.892 29 M_RCD_00001 O3C O 0 -7.866 0.481 9.220 30 M_RCD_00001 C3D C 0 -7.543 4.427 4.569 31 M_RCD_00001 O3D O 0 -8.345 4.691 5.718 32 M_RCD_00001 C3E C 0 -4.525 7.209 1.903 33 M_RCD_00001 O3E O 0 -5.656 8.049 2.187 34 M_RCD_00001 C3F C 0 0.027 8.048 2.834 35 M_RCD_00001 O3F O 0 -0.817 9.249 2.928 36 M_RCD_00001 C3G C 0 3.846 6.383 5.421 37 M_RCD_00001 O3G O 0 3.912 7.815 5.513 38 M_RCD_00001 C3H C 0 4.023 3.024 8.973 39 M_RCD_00001 O3H O 0 4.608 4.245 9.380 40 M_RCD_00001 C4A C 0 1.954 -0.689 10.083 41 M_RCD_00001 O4A O 0 2.519 0.457 9.480 42 M_RCD_00001 C4B C 0 -2.720 -2.134 9.807 43 M_RCD_00001 O4B O 0 -1.441 -1.465 10.003 44 M_RCD_00001 C4C C 0 -6.714 -0.560 7.393 45 M_RCD_00001 O4C O 0 -5.567 -0.757 8.239 46 M_RCD_00001 C4D C 0 -7.829 3.015 4.116 47 M_RCD_00001 O4D O 0 -7.385 2.143 5.178 48 M_RCD_00001 C4E C 0 -4.965 5.855 1.361 49 M_RCD_00001 O4E O 0 -5.702 5.188 2.393 50 M_RCD_00001 C4F C 0 -0.296 7.367 1.522 51 M_RCD_00001 O4F O 0 -1.628 6.829 1.647 52 M_RCD_00001 C4G C 0 3.688 5.947 3.993 53 M_RCD_00001 O4G O 0 2.403 6.447 3.550 54 M_RCD_00001 C4H C 0 4.495 2.644 7.549 55 M_RCD_00001 O4H O 0 4.093 3.721 6.682 56 M_RCD_00001 O5A O 0 0.543 -2.659 9.725 57 M_RCD_00001 C5B C 0 -3.043 -2.139 8.319 58 M_RCD_00001 O5B O 0 -4.376 -2.787 8.201 59 M_RCD_00001 C5C C 0 -6.339 -0.405 5.959 60 M_RCD_00001 O5C O 0 -7.552 -0.168 5.207 61 M_RCD_00001 C5D C 0 -7.110 2.685 2.826 62 M_RCD_00001 O5D O 0 -7.383 3.689 1.821 63 M_RCD_00001 C5E C 0 -3.751 5.011 1.007 64 M_RCD_00001 O5E O 0 -2.946 5.768 0.049 65 M_RCD_00001 C5F C 0 0.671 6.176 1.314 66 M_RCD_00001 O5F O 0 2.016 6.752 1.287 67 M_RCD_00001 C5G C 0 3.651 4.393 3.942 68 M_RCD_00001 O5G O 0 4.890 3.909 4.494 69 M_RCD_00001 C5H C 0 3.850 1.329 7.138 70 M_RCD_00001 O5H O 0 4.334 0.317 8.047 71 M_RCD_00001 C5M C 0 1.229 -1.563 9.024 72 M_RCD_00001 C6A C 0 2.136 -2.224 8.035 73 M_RCD_00001 O6A O 0 3.148 -2.993 8.714 74 M_RCD_00001 C6B C 0 -2.101 -3.118 7.522 75 M_RCD_00001 O6B O 0 -2.369 -2.984 6.143 76 M_RCD_00001 C6C C 0 -5.690 -1.609 5.358 77 M_RCD_00001 O6C O 0 -5.130 -1.132 4.044 78 M_RCD_00001 C6D C 0 -7.518 1.388 2.176 79 M_RCD_00001 O6D O 0 -8.957 1.437 1.845 80 M_RCD_00001 C6E C 0 -4.109 3.740 0.296 81 M_RCD_00001 O6E O 0 -4.839 3.949 -0.907 82 M_RCD_00001 C6F C 0 0.476 5.470 0.010 83 M_RCD_00001 O6F O 0 0.519 6.379 -1.083 84 M_RCD_00001 C6G C 0 3.582 3.848 2.520 85 M_RCD_00001 O6G O 0 3.322 2.453 2.509 86 M_RCD_00001 C6H C 0 4.074 0.856 5.726 87 M_RCD_00001 O6H O 0 5.369 0.587 5.475 88 M_RCD_00001 H1A H 0 -1.043 -3.030 11.084 89 M_RCD_00001 H1B H 0 -6.467 -2.331 8.499 90 M_RCD_00001 H1C H 0 -9.081 1.232 4.915 91 M_RCD_00001 H1D H 0 -7.237 5.682 1.234 92 M_RCD_00001 H1E H 0 -1.784 7.524 -0.196 93 M_RCD_00001 H1F H 0 3.514 7.680 2.546 94 M_RCD_00001 H1G H 0 5.896 3.851 6.365 95 M_RCD_00001 H1H H 0 4.071 0.266 10.105 96 M_RCD_00001 H2A H 0 0.930 -1.964 12.337 97 M_RCD_00001 HO2A H 0 -0.451 -0.555 13.532 98 M_RCD_00001 H2B H 0 -5.309 -2.852 10.908 99 M_RCD_00001 HO2B H 0 -6.495 -0.444 9.987 100 M_RCD_00001 H2C H 0 -9.367 0.477 7.246 101 M_RCD_00001 HO2C H 0 -8.711 3.130 6.619 102 M_RCD_00001 H2D H 0 -8.956 5.505 3.251 103 M_RCD_00001 HO2D H 0 -8.293 7.425 3.858 104 M_RCD_00001 H2E H 0 -4.239 8.113 0.039 105 M_RCD_00001 HO2E H 0 -3.866 9.695 1.678 106 M_RCD_00001 H2F H 0 1.638 9.300 1.939 107 M_RCD_00001 HO2F H 0 1.302 8.834 4.896 108 M_RCD_00001 H2G H 0 5.819 6.281 5.581 109 M_RCD_00001 HO2G H 0 4.688 5.482 8.049 110 M_RCD_00001 H2H H 0 5.367 1.898 10.046 111 M_RCD_00001 HO2H H 0 4.435 2.708 11.828 112 M_RCD_00001 H3A H 0 0.273 0.588 10.634 113 M_RCD_00001 HO3A H 0 2.569 0.943 11.750 114 M_RCD_00001 H3B H 0 -3.647 -0.277 10.046 115 M_RCD_00001 HO3B H 0 -4.225 -1.065 12.651 116 M_RCD_00001 H3C H 0 -6.654 1.531 7.872 117 M_RCD_00001 HO3C H 0 -7.145 0.224 9.782 118 M_RCD_00001 H3D H 0 -6.547 4.528 4.955 119 M_RCD_00001 HO3D H 0 -7.811 5.360 6.404 120 M_RCD_00001 H3E H 0 -4.021 7.103 2.879 121 M_RCD_00001 HO3E H 0 -6.319 7.547 2.839 122 M_RCD_00001 H3F H 0 -0.198 7.413 3.701 123 M_RCD_00001 HO3F H 0 -1.562 9.034 3.701 124 M_RCD_00001 H3G H 0 2.985 6.093 5.973 125 M_RCD_00001 HO3G H 0 4.801 8.079 4.915 126 M_RCD_00001 H3H H 0 3.022 3.252 9.047 127 M_RCD_00001 HO3H H 0 5.196 4.184 10.242 128 M_RCD_00001 H4A H 0 2.724 -1.343 10.477 129 M_RCD_00001 H4B H 0 -2.655 -3.174 10.183 130 M_RCD_00001 H4C H 0 -7.307 -1.465 7.481 131 M_RCD_00001 H4D H 0 -8.943 2.863 3.897 132 M_RCD_00001 H4E H 0 -5.545 5.960 0.450 133 M_RCD_00001 H4F H 0 -0.234 8.090 0.685 134 M_RCD_00001 H4G H 0 4.474 6.392 3.368 135 M_RCD_00001 H4H H 0 5.559 2.530 7.500 136 M_RCD_00001 H5B H 0 -2.906 -1.110 7.970 137 M_RCD_00001 H5C H 0 -5.788 0.388 5.894 138 M_RCD_00001 H5D H 0 -6.080 2.564 3.016 139 M_RCD_00001 H5E H 0 -3.236 4.717 1.958 140 M_RCD_00001 H5F H 0 0.545 5.383 2.056 141 M_RCD_00001 H5G H 0 2.833 4.040 4.465 142 M_RCD_00001 H5H H 0 2.837 1.531 7.285 143 M_RCD_00001 H5M H 0 0.620 -0.832 8.519 144 M_RCD_00001 H6A H 0 2.519 -1.565 7.402 145 M_RCD_00001 H6AA H 0 1.497 -2.874 7.442 146 M_RCD_00001 HO6A H 0 3.691 -3.540 7.931 147 M_RCD_00001 H6B H 0 -1.142 -3.207 7.735 148 M_RCD_00001 H6BA H 0 -2.360 -4.239 7.755 149 M_RCD_00001 HO6B H 0 -2.723 -3.518 5.522 150 M_RCD_00001 H6C H 0 -6.489 -2.553 5.366 151 M_RCD_00001 H6CA H 0 -4.915 -1.920 6.032 152 M_RCD_00001 HO6C H 0 -4.698 -1.854 3.602 153 M_RCD_00001 H6D H 0 -7.391 0.488 2.879 154 M_RCD_00001 H6DA H 0 -6.955 1.110 1.312 155 M_RCD_00001 HO6D H 0 -9.044 1.165 0.744 156 M_RCD_00001 H6E H 0 -4.643 3.185 0.920 157 M_RCD_00001 H6EA H 0 -3.216 3.218 0.117 158 M_RCD_00001 HO6E H 0 -4.360 3.707 -1.841 159 M_RCD_00001 H6F H 0 -0.478 4.927 -0.039 160 M_RCD_00001 H6FA H 0 1.190 4.595 -0.039 161 M_RCD_00001 HO6F H 0 -0.071 6.071 -1.939 162 M_RCD_00001 H6G H 0 4.583 4.051 2.076 163 M_RCD_00001 H6GA H 0 2.799 4.239 1.880 164 M_RCD_00001 HO6G H 0 3.929 2.098 1.625 165 M_RCD_00001 H6H H 0 3.554 -0.133 5.483 166 M_RCD_00001 H6HA H 0 3.667 1.421 4.935 167 M_RCD_00001 HO6H H 0 5.464 0.293 4.577 168 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_RCD_00001 O5A C1A SING 1 M_RCD_00001 C1A C2A SING 2 M_RCD_00001 C1A O4B SING 3 M_RCD_00001 C1A H1A SING 4 M_RCD_00001 O5B C1B SING 5 M_RCD_00001 C1B C2B SING 6 M_RCD_00001 C1B O4C SING 7 M_RCD_00001 C1B H1B SING 8 M_RCD_00001 O5C C1C SING 9 M_RCD_00001 C1C C2C SING 10 M_RCD_00001 C1C O4D SING 11 M_RCD_00001 C1C H1C SING 12 M_RCD_00001 O5D C1D SING 13 M_RCD_00001 O4E C1D SING 14 M_RCD_00001 C1D C2D SING 15 M_RCD_00001 C1D H1D SING 16 M_RCD_00001 O5E C1E SING 17 M_RCD_00001 O4F C1E SING 18 M_RCD_00001 C1E C2E SING 19 M_RCD_00001 C1E H1E SING 20 M_RCD_00001 O5F C1F SING 21 M_RCD_00001 O4G C1F SING 22 M_RCD_00001 C1F C2F SING 23 M_RCD_00001 C1F H1F SING 24 M_RCD_00001 O4H C1G SING 25 M_RCD_00001 C1G O5G SING 26 M_RCD_00001 C1G C2G SING 27 M_RCD_00001 C1G H1G SING 28 M_RCD_00001 O4A C1H SING 29 M_RCD_00001 C1H O5H SING 30 M_RCD_00001 C1H C2H SING 31 M_RCD_00001 C1H H1H SING 32 M_RCD_00001 C2A C3A SING 33 M_RCD_00001 C2A O2A SING 34 M_RCD_00001 C2A H2A SING 35 M_RCD_00001 O2A HO2A SING 36 M_RCD_00001 C3B C2B SING 37 M_RCD_00001 C2B O2B SING 38 M_RCD_00001 C2B H2B SING 39 M_RCD_00001 O2B HO2B SING 40 M_RCD_00001 C3C C2C SING 41 M_RCD_00001 C2C O2C SING 42 M_RCD_00001 C2C H2C SING 43 M_RCD_00001 O2C HO2C SING 44 M_RCD_00001 C3D C2D SING 45 M_RCD_00001 C2D O2D SING 46 M_RCD_00001 C2D H2D SING 47 M_RCD_00001 O2D HO2D SING 48 M_RCD_00001 C3E C2E SING 49 M_RCD_00001 C2E O2E SING 50 M_RCD_00001 C2E H2E SING 51 M_RCD_00001 O2E HO2E SING 52 M_RCD_00001 C2F C3F SING 53 M_RCD_00001 C2F O2F SING 54 M_RCD_00001 C2F H2F SING 55 M_RCD_00001 O2F HO2F SING 56 M_RCD_00001 O2G C2G SING 57 M_RCD_00001 C2G C3G SING 58 M_RCD_00001 C2G H2G SING 59 M_RCD_00001 O2G HO2G SING 60 M_RCD_00001 C2H O2H SING 61 M_RCD_00001 C2H C3H SING 62 M_RCD_00001 C2H H2H SING 63 M_RCD_00001 O2H HO2H SING 64 M_RCD_00001 C4A C3A SING 65 M_RCD_00001 C3A O3A SING 66 M_RCD_00001 C3A H3A SING 67 M_RCD_00001 O3A HO3A SING 68 M_RCD_00001 C4B C3B SING 69 M_RCD_00001 C3B O3B SING 70 M_RCD_00001 C3B H3B SING 71 M_RCD_00001 O3B HO3B SING 72 M_RCD_00001 C4C C3C SING 73 M_RCD_00001 C3C O3C SING 74 M_RCD_00001 C3C H3C SING 75 M_RCD_00001 O3C HO3C SING 76 M_RCD_00001 C4D C3D SING 77 M_RCD_00001 C3D O3D SING 78 M_RCD_00001 C3D H3D SING 79 M_RCD_00001 O3D HO3D SING 80 M_RCD_00001 C4E C3E SING 81 M_RCD_00001 C3E O3E SING 82 M_RCD_00001 C3E H3E SING 83 M_RCD_00001 O3E HO3E SING 84 M_RCD_00001 C4F C3F SING 85 M_RCD_00001 C3F O3F SING 86 M_RCD_00001 C3F H3F SING 87 M_RCD_00001 O3F HO3F SING 88 M_RCD_00001 C4G C3G SING 89 M_RCD_00001 C3G O3G SING 90 M_RCD_00001 C3G H3G SING 91 M_RCD_00001 O3G HO3G SING 92 M_RCD_00001 C4H C3H SING 93 M_RCD_00001 C3H O3H SING 94 M_RCD_00001 C3H H3H SING 95 M_RCD_00001 O3H HO3H SING 96 M_RCD_00001 C5M C4A SING 97 M_RCD_00001 C4A O4A SING 98 M_RCD_00001 C4A H4A SING 99 M_RCD_00001 O4B C4B SING 100 M_RCD_00001 C5B C4B SING 101 M_RCD_00001 C4B H4B SING 102 M_RCD_00001 C5C C4C SING 103 M_RCD_00001 O4C C4C SING 104 M_RCD_00001 C4C H4C SING 105 M_RCD_00001 C5D C4D SING 106 M_RCD_00001 O4D C4D SING 107 M_RCD_00001 C4D H4D SING 108 M_RCD_00001 C5E C4E SING 109 M_RCD_00001 O4E C4E SING 110 M_RCD_00001 C4E H4E SING 111 M_RCD_00001 C5F C4F SING 112 M_RCD_00001 O4F C4F SING 113 M_RCD_00001 C4F H4F SING 114 M_RCD_00001 C5G C4G SING 115 M_RCD_00001 C4G O4G SING 116 M_RCD_00001 C4G H4G SING 117 M_RCD_00001 C5H C4H SING 118 M_RCD_00001 C4H O4H SING 119 M_RCD_00001 C4H H4H SING 120 M_RCD_00001 C5M O5A SING 121 M_RCD_00001 C6B C5B SING 122 M_RCD_00001 C5B O5B SING 123 M_RCD_00001 C5B H5B SING 124 M_RCD_00001 C6C C5C SING 125 M_RCD_00001 C5C O5C SING 126 M_RCD_00001 C5C H5C SING 127 M_RCD_00001 C6D C5D SING 128 M_RCD_00001 C5D O5D SING 129 M_RCD_00001 C5D H5D SING 130 M_RCD_00001 C6E C5E SING 131 M_RCD_00001 C5E O5E SING 132 M_RCD_00001 C5E H5E SING 133 M_RCD_00001 C6F C5F SING 134 M_RCD_00001 C5F O5F SING 135 M_RCD_00001 C5F H5F SING 136 M_RCD_00001 O5G C5G SING 137 M_RCD_00001 C6G C5G SING 138 M_RCD_00001 C5G H5G SING 139 M_RCD_00001 C6H C5H SING 140 M_RCD_00001 O5H C5H SING 141 M_RCD_00001 C5H H5H SING 142 M_RCD_00001 C6A C5M SING 143 M_RCD_00001 C5M H5M SING 144 M_RCD_00001 O6A C6A SING 145 M_RCD_00001 C6A H6A SING 146 M_RCD_00001 C6A H6AA SING 147 M_RCD_00001 O6A HO6A SING 148 M_RCD_00001 O6B C6B SING 149 M_RCD_00001 C6B H6B SING 150 M_RCD_00001 C6B H6BA SING 151 M_RCD_00001 O6B HO6B SING 152 M_RCD_00001 O6C C6C SING 153 M_RCD_00001 C6C H6C SING 154 M_RCD_00001 C6C H6CA SING 155 M_RCD_00001 O6C HO6C SING 156 M_RCD_00001 O6D C6D SING 157 M_RCD_00001 C6D H6D SING 158 M_RCD_00001 C6D H6DA SING 159 M_RCD_00001 O6D HO6D SING 160 M_RCD_00001 C6E O6E SING 161 M_RCD_00001 C6E H6E SING 162 M_RCD_00001 C6E H6EA SING 163 M_RCD_00001 O6E HO6E SING 164 M_RCD_00001 C6F O6F SING 165 M_RCD_00001 C6F H6F SING 166 M_RCD_00001 C6F H6FA SING 167 M_RCD_00001 O6F HO6F SING 168 M_RCD_00001 C6G O6G SING 169 M_RCD_00001 C6G H6G SING 170 M_RCD_00001 C6G H6GA SING 171 M_RCD_00001 O6G HO6G SING 172 M_RCD_00001 C6H O6H SING 173 M_RCD_00001 C6H H6H SING 174 M_RCD_00001 C6H H6HA SING 175 M_RCD_00001 O6H HO6H SING 176 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_RCD_00001 SMILES ;C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O ; M_RCD_00001 SMILES_CANONICAL ;C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O ; M_RCD_00001 InChI ;InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1 ; M_RCD_00001 InChIKey GDSRMADSINPKSL-HSEONFRVSA-N # _pdbx_chem_comp_model_audit.model_id M_RCD_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_S8A_00001 # _pdbx_chem_comp_model.id M_S8A_00001 _pdbx_chem_comp_model.comp_id S8A # _pdbx_chem_comp_model_reference.model_id M_S8A_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LESZUE # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_S8A_00001 experiment_temperature 295.0 M_S8A_00001 publication_doi 10.1107/S010827019301323X M_S8A_00001 r_factor 4.6 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_S8A_00001 O4 O 0 5.868 3.597 3.162 1 M_S8A_00001 C7 C 0 4.785 3.378 2.709 2 M_S8A_00001 C3 C 0 3.760 4.343 2.303 3 M_S8A_00001 C2 C 0 3.871 5.724 2.350 4 M_S8A_00001 C8 C 0 2.809 6.478 1.893 5 M_S8A_00001 C1 C 0 1.674 5.864 1.409 6 M_S8A_00001 C9 C 0 1.547 4.503 1.349 7 M_S8A_00001 C5 C 0 2.614 3.751 1.814 8 M_S8A_00001 S1 S 0 2.744 2.017 1.895 9 M_S8A_00001 O1 O 0 2.761 1.385 0.635 10 M_S8A_00001 O5 O 0 1.883 1.454 2.870 11 M_S8A_00001 N1 N 0 4.299 2.096 2.503 12 M_S8A_00001 C4 C 0 5.094 0.902 2.693 13 M_S8A_00001 C6 C 0 5.926 0.561 1.504 14 M_S8A_00001 O3 O 0 6.469 -0.606 1.607 15 M_S8A_00001 O2 O 0 6.057 1.302 0.544 16 M_S8A_00001 H1 H 0 4.639 6.130 2.681 17 M_S8A_00001 H2 H 0 2.861 7.406 1.911 18 M_S8A_00001 H3 H 0 0.969 6.393 1.114 19 M_S8A_00001 H4 H 0 0.779 4.101 1.013 20 M_S8A_00001 H5 H 0 5.675 1.028 3.459 21 M_S8A_00001 H6 H 0 4.504 0.159 2.889 22 M_S8A_00001 H7 H 0 6.615 0.887 -0.103 23 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_S8A_00001 C1 C9 DOUB 1 M_S8A_00001 C1 C8 SING 2 M_S8A_00001 C9 C5 SING 3 M_S8A_00001 O5 S1 DOUB 4 M_S8A_00001 C8 C2 DOUB 5 M_S8A_00001 C5 S1 SING 6 M_S8A_00001 C5 C3 DOUB 7 M_S8A_00001 C2 C3 SING 8 M_S8A_00001 S1 O1 DOUB 9 M_S8A_00001 S1 N1 SING 10 M_S8A_00001 C3 C7 SING 11 M_S8A_00001 O3 C6 DOUB 12 M_S8A_00001 N1 C7 SING 13 M_S8A_00001 N1 C4 SING 14 M_S8A_00001 C7 O4 DOUB 15 M_S8A_00001 C6 O2 SING 16 M_S8A_00001 C6 C4 SING 17 M_S8A_00001 C2 H1 SING 18 M_S8A_00001 C8 H2 SING 19 M_S8A_00001 C1 H3 SING 20 M_S8A_00001 C9 H4 SING 21 M_S8A_00001 C4 H5 SING 22 M_S8A_00001 C4 H6 SING 23 M_S8A_00001 O2 H7 SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_S8A_00001 SMILES 'c1ccc2c(c1)C(=O)N(S2(=O)=O)CC(=O)O' M_S8A_00001 SMILES_CANONICAL 'c1ccc2c(c1)C(=O)N(S2(=O)=O)CC(=O)O' M_S8A_00001 InChI ;InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12) ; M_S8A_00001 InChIKey MQAZHTHFEBUHCD-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_S8A_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_SST_00001 # _pdbx_chem_comp_model.id M_SST_00001 _pdbx_chem_comp_model.comp_id SST # _pdbx_chem_comp_model_reference.model_id M_SST_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code MECRAP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_SST_00001 experiment_temperature 293.0 M_SST_00001 publication_doi 10.1107/S0108768112019994 M_SST_00001 r_factor 3.2 M_SST_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_SST_00001 O3 O 0 2.900 3.716 1.467 1 M_SST_00001 O4 O 0 1.147 2.576 3.403 2 M_SST_00001 O2 O 0 4.335 1.993 4.241 3 M_SST_00001 O5 O 0 0.263 0.266 1.860 4 M_SST_00001 O1 O 0 6.349 2.861 2.325 5 M_SST_00001 C3 C 0 3.283 2.551 2.204 6 M_SST_00001 C4 C 0 2.060 1.761 2.651 7 M_SST_00001 C2 C 0 4.125 3.099 3.343 8 M_SST_00001 C5 C 0 1.296 1.186 1.467 9 M_SST_00001 C1 C 0 5.451 3.765 2.998 10 M_SST_00001 H1 H 0 2.761 3.578 0.474 11 M_SST_00001 H2 H 0 0.221 2.761 3.000 12 M_SST_00001 H3 H 0 4.655 1.328 3.637 13 M_SST_00001 H4 H 0 0.592 -0.286 2.420 14 M_SST_00001 H5 H 0 6.081 2.883 1.315 15 M_SST_00001 H6 H 0 3.812 1.989 1.660 16 M_SST_00001 H7 H 0 2.317 1.077 3.255 17 M_SST_00001 H8 H 0 3.519 3.784 3.859 18 M_SST_00001 H9 H 0 0.909 1.911 0.897 19 M_SST_00001 H10 H 0 1.950 0.634 0.950 20 M_SST_00001 H11 H 0 5.181 4.636 2.476 21 M_SST_00001 H12 H 0 5.846 4.067 3.873 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_SST_00001 O5 C5 SING 1 M_SST_00001 C5 C4 SING 2 M_SST_00001 O4 C4 SING 3 M_SST_00001 C1 O1 SING 4 M_SST_00001 C1 C2 SING 5 M_SST_00001 C4 C3 SING 6 M_SST_00001 C2 C3 SING 7 M_SST_00001 C2 O2 SING 8 M_SST_00001 C3 O3 SING 9 M_SST_00001 O3 H1 SING 10 M_SST_00001 O4 H2 SING 11 M_SST_00001 O2 H3 SING 12 M_SST_00001 O5 H4 SING 13 M_SST_00001 O1 H5 SING 14 M_SST_00001 C3 H6 SING 15 M_SST_00001 C4 H7 SING 16 M_SST_00001 C2 H8 SING 17 M_SST_00001 C5 H9 SING 18 M_SST_00001 C5 H10 SING 19 M_SST_00001 C1 H11 SING 20 M_SST_00001 C1 H12 SING 21 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_SST_00001 SMILES 'C(C(C(C(CO)O)O)O)O' M_SST_00001 SMILES_CANONICAL 'C([C@@H](C([C@H](CO)O)O)O)O' M_SST_00001 InChI 'InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1' M_SST_00001 InChIKey HEBKCHPVOIAQTA-IMJSIDKUSA-N # _pdbx_chem_comp_model_audit.model_id M_SST_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_T6T_00001 # _pdbx_chem_comp_model.id M_T6T_00001 _pdbx_chem_comp_model.comp_id T6T # _pdbx_chem_comp_model_reference.model_id M_T6T_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code TAGTOS01 # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_T6T_00001 experiment_temperature 190.0 M_T6T_00001 publication_doi 10.1107/S1600536809017656 M_T6T_00001 r_factor 2.47 M_T6T_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_T6T_00001 OAL O 0 1.144 1.290 4.245 1 M_T6T_00001 CAE C 0 0.689 0.812 2.983 2 M_T6T_00001 CAD C 0 -0.179 1.886 2.326 3 M_T6T_00001 OAJ O 0 -1.280 2.218 3.178 4 M_T6T_00001 CAC C 0 0.665 3.114 2.043 5 M_T6T_00001 OAI O 0 -0.151 4.073 1.353 6 M_T6T_00001 CAB C 0 1.835 2.711 1.154 7 M_T6T_00001 OAA O 0 2.625 1.678 1.764 8 M_T6T_00001 CAF C 0 1.897 0.488 2.080 9 M_T6T_00001 OAH O 0 1.372 -0.095 0.902 10 M_T6T_00001 CAG C 0 2.902 -0.445 2.744 11 M_T6T_00001 OAK O 0 3.816 -0.832 1.732 12 M_T6T_00001 HAM H 0 1.157 0.622 4.730 13 M_T6T_00001 HAF H 0 0.164 0.015 3.045 14 M_T6T_00001 HAE H 0 -0.529 1.538 1.500 15 M_T6T_00001 HAK H 0 -1.967 2.108 2.764 16 M_T6T_00001 HAD H 0 0.986 3.471 2.877 17 M_T6T_00001 HAJ H 0 0.288 4.717 1.134 18 M_T6T_00001 HAB H 0 2.453 3.461 1.023 19 M_T6T_00001 HAC H 0 1.470 2.405 0.306 20 M_T6T_00001 HAI H 0 2.006 -0.271 0.438 21 M_T6T_00001 HAH H 0 2.444 -1.220 3.070 22 M_T6T_00001 HAG H 0 3.343 -0.014 3.496 23 M_T6T_00001 HAL H 0 4.381 -1.378 1.996 24 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_T6T_00001 OAJ CAD SING 1 M_T6T_00001 CAD CAE SING 2 M_T6T_00001 CAD CAC SING 3 M_T6T_00001 OAH CAF SING 4 M_T6T_00001 OAI CAC SING 5 M_T6T_00001 CAE CAF SING 6 M_T6T_00001 CAE OAL SING 7 M_T6T_00001 CAC CAB SING 8 M_T6T_00001 CAF CAG SING 9 M_T6T_00001 CAF OAA SING 10 M_T6T_00001 OAK CAG SING 11 M_T6T_00001 CAB OAA SING 12 M_T6T_00001 OAL HAM SING 13 M_T6T_00001 CAE HAF SING 14 M_T6T_00001 CAD HAE SING 15 M_T6T_00001 OAJ HAK SING 16 M_T6T_00001 CAC HAD SING 17 M_T6T_00001 OAI HAJ SING 18 M_T6T_00001 CAB HAB SING 19 M_T6T_00001 CAB HAC SING 20 M_T6T_00001 OAH HAI SING 21 M_T6T_00001 CAG HAH SING 22 M_T6T_00001 CAG HAG SING 23 M_T6T_00001 OAK HAL SING 24 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_T6T_00001 SMILES 'C1C(C(C(C(O1)(CO)O)O)O)O' M_T6T_00001 SMILES_CANONICAL 'C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O' M_T6T_00001 InChI ;InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 ; M_T6T_00001 InChIKey LKDRXBCSQODPBY-VANKVMQKSA-N # _pdbx_chem_comp_model_audit.model_id M_T6T_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_TBQ_00001 # _pdbx_chem_comp_model.id M_TBQ_00001 _pdbx_chem_comp_model.comp_id TBQ # _pdbx_chem_comp_model_reference.model_id M_TBQ_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IGUREI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TBQ_00001 experiment_temperature 296.0 M_TBQ_00001 publication_doi 10.1002/cjoc.200990173 M_TBQ_00001 r_factor 4.63 M_TBQ_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TBQ_00001 CL1 CL 0 11.344 -1.558 -2.388 1 M_TBQ_00001 C1 C 0 9.617 0.298 -1.500 2 M_TBQ_00001 C2 C 0 9.259 1.589 -1.146 3 M_TBQ_00001 C3 C 0 10.162 2.624 -1.153 4 M_TBQ_00001 C4 C 0 11.458 2.319 -1.519 5 M_TBQ_00001 C5 C 0 11.832 1.044 -1.884 6 M_TBQ_00001 C6 C 0 10.905 0.051 -1.873 7 M_TBQ_00001 C12 C 0 9.759 4.023 -0.758 8 M_TBQ_00001 C15 C 0 10.233 4.355 0.651 9 M_TBQ_00001 C18 C 0 9.701 5.637 1.324 10 M_TBQ_00001 C19 C 0 10.338 6.912 0.751 11 M_TBQ_00001 N22 N 0 10.093 7.155 -0.666 12 M_TBQ_00001 C23 C 0 9.012 7.626 -1.252 13 M_TBQ_00001 N24 N 0 9.182 7.729 -2.554 14 M_TBQ_00001 C25 C 0 10.442 7.307 -2.707 15 M_TBQ_00001 N26 N 0 11.051 6.953 -1.599 16 M_TBQ_00001 O29 O 0 8.304 5.791 1.084 17 M_TBQ_00001 C31 C 0 9.985 5.617 2.880 18 M_TBQ_00001 C32 C 0 11.482 5.489 3.191 19 M_TBQ_00001 C36 C 0 9.449 6.899 3.539 20 M_TBQ_00001 C40 C 0 9.254 4.437 3.551 21 M_TBQ_00001 H1 H 0 8.990 -0.387 -1.483 22 M_TBQ_00001 H2 H 0 8.380 1.761 -0.898 23 M_TBQ_00001 H3 H 0 12.097 2.995 -1.520 24 M_TBQ_00001 H4 H 0 12.710 0.865 -2.134 25 M_TBQ_00001 H5 H 0 10.141 4.658 -1.383 26 M_TBQ_00001 H6 H 0 8.793 4.105 -0.800 27 M_TBQ_00001 H7 H 0 11.201 4.413 0.631 28 M_TBQ_00001 H8 H 0 10.005 3.605 1.223 29 M_TBQ_00001 H9 H 0 10.007 7.673 1.254 30 M_TBQ_00001 H10 H 0 11.296 6.865 0.893 31 M_TBQ_00001 H11 H 0 8.229 7.856 -0.805 32 M_TBQ_00001 H12 H 0 10.858 7.269 -3.537 33 M_TBQ_00001 H13 H 0 7.922 5.141 1.200 34 M_TBQ_00001 H14 H 0 11.822 4.680 2.802 35 M_TBQ_00001 H15 H 0 11.950 6.243 2.824 36 M_TBQ_00001 H16 H 0 11.611 5.463 4.141 37 M_TBQ_00001 H17 H 0 8.560 7.074 3.221 38 M_TBQ_00001 H18 H 0 9.431 6.786 4.492 39 M_TBQ_00001 H19 H 0 10.021 7.638 3.315 40 M_TBQ_00001 H20 H 0 9.373 4.487 4.503 41 M_TBQ_00001 H21 H 0 9.618 3.610 3.228 42 M_TBQ_00001 H22 H 0 8.318 4.479 3.341 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TBQ_00001 C36 C31 SING 1 M_TBQ_00001 C40 C31 SING 2 M_TBQ_00001 C31 C32 SING 3 M_TBQ_00001 C31 C18 SING 4 M_TBQ_00001 C15 C18 SING 5 M_TBQ_00001 C15 C12 SING 6 M_TBQ_00001 C18 O29 SING 7 M_TBQ_00001 C18 C19 SING 8 M_TBQ_00001 C12 C3 SING 9 M_TBQ_00001 C19 N22 SING 10 M_TBQ_00001 C4 C3 DOUB 11 M_TBQ_00001 C4 C5 SING 12 M_TBQ_00001 C3 C2 SING 13 M_TBQ_00001 N26 N22 SING 14 M_TBQ_00001 N26 C25 DOUB 15 M_TBQ_00001 C5 C6 DOUB 16 M_TBQ_00001 N22 C23 SING 17 M_TBQ_00001 C25 N24 SING 18 M_TBQ_00001 C2 C1 DOUB 19 M_TBQ_00001 C23 N24 DOUB 20 M_TBQ_00001 C6 C1 SING 21 M_TBQ_00001 C6 CL1 SING 22 M_TBQ_00001 C1 H1 SING 23 M_TBQ_00001 C2 H2 SING 24 M_TBQ_00001 C4 H3 SING 25 M_TBQ_00001 C5 H4 SING 26 M_TBQ_00001 C12 H5 SING 27 M_TBQ_00001 C12 H6 SING 28 M_TBQ_00001 C15 H7 SING 29 M_TBQ_00001 C15 H8 SING 30 M_TBQ_00001 C19 H9 SING 31 M_TBQ_00001 C19 H10 SING 32 M_TBQ_00001 C23 H11 SING 33 M_TBQ_00001 C25 H12 SING 34 M_TBQ_00001 O29 H13 SING 35 M_TBQ_00001 C32 H14 SING 36 M_TBQ_00001 C32 H15 SING 37 M_TBQ_00001 C32 H16 SING 38 M_TBQ_00001 C36 H17 SING 39 M_TBQ_00001 C36 H18 SING 40 M_TBQ_00001 C36 H19 SING 41 M_TBQ_00001 C40 H20 SING 42 M_TBQ_00001 C40 H21 SING 43 M_TBQ_00001 C40 H22 SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TBQ_00001 SMILES 'CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O' M_TBQ_00001 SMILES_CANONICAL 'CC(C)(C)[C@](CCc1ccc(cc1)Cl)(Cn2cncn2)O' M_TBQ_00001 InChI ;InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1 ; M_TBQ_00001 InChIKey PXMNMQRDXWABCY-INIZCTEOSA-N # _pdbx_chem_comp_model_audit.model_id M_TBQ_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_TBX_00001 # _pdbx_chem_comp_model.id M_TBX_00001 _pdbx_chem_comp_model.comp_id TBX # _pdbx_chem_comp_model_reference.model_id M_TBX_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code IGUREI # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_TBX_00001 experiment_temperature 296.0 M_TBX_00001 publication_doi 10.1002/cjoc.200990173 M_TBX_00001 r_factor 4.63 M_TBX_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_TBX_00001 C1 C 0 4.111 6.177 16.832 1 M_TBX_00001 C2 C 0 4.893 6.462 15.728 2 M_TBX_00001 C3 C 0 4.338 6.641 14.476 3 M_TBX_00001 C4 C 0 2.973 6.528 14.361 4 M_TBX_00001 C5 C 0 2.173 6.231 15.452 5 M_TBX_00001 C6 C 0 2.759 6.053 16.674 6 M_TBX_00001 CL1 CL 0 1.786 5.599 18.041 7 M_TBX_00001 C12 C 0 5.213 6.954 13.284 8 M_TBX_00001 C15 C 0 5.297 8.462 13.057 9 M_TBX_00001 C18 C 0 6.355 9.003 12.092 10 M_TBX_00001 C19 C 0 6.036 8.658 10.632 11 M_TBX_00001 N22 N 0 5.942 7.226 10.350 12 M_TBX_00001 C23 C 0 6.872 6.288 10.404 13 M_TBX_00001 N24 N 0 6.384 5.105 10.086 14 M_TBX_00001 C25 C 0 5.106 5.399 9.843 15 M_TBX_00001 N26 N 0 4.759 6.663 9.988 16 M_TBX_00001 O29 O 0 7.615 8.381 12.321 17 M_TBX_00001 C31 C 0 6.496 10.564 12.215 18 M_TBX_00001 C32 C 0 6.869 10.959 13.652 19 M_TBX_00001 C36 C 0 5.209 11.287 11.815 20 M_TBX_00001 C40 C 0 7.614 11.079 11.315 21 M_TBX_00001 H1 H 0 4.501 6.072 17.669 22 M_TBX_00001 H2 H 0 5.814 6.535 15.830 23 M_TBX_00001 H3 H 0 2.576 6.654 13.530 24 M_TBX_00001 H4 H 0 1.251 6.154 15.355 25 M_TBX_00001 H5 H 0 6.103 6.600 13.434 26 M_TBX_00001 H6 H 0 4.849 6.528 12.492 27 M_TBX_00001 H7 H 0 5.444 8.880 13.919 28 M_TBX_00001 H8 H 0 4.430 8.760 12.740 29 M_TBX_00001 H9 H 0 5.194 9.076 10.393 30 M_TBX_00001 H10 H 0 6.725 9.040 10.066 31 M_TBX_00001 H11 H 0 7.759 6.444 10.635 32 M_TBX_00001 H12 H 0 4.493 4.749 9.586 33 M_TBX_00001 H13 H 0 7.753 8.314 13.098 34 M_TBX_00001 H14 H 0 6.121 10.797 14.232 35 M_TBX_00001 H15 H 0 7.098 11.890 13.678 36 M_TBX_00001 H16 H 0 7.619 10.435 13.944 37 M_TBX_00001 H17 H 0 5.058 11.176 10.873 38 M_TBX_00001 H18 H 0 4.469 10.918 12.302 39 M_TBX_00001 H19 H 0 5.290 12.222 12.017 40 M_TBX_00001 H20 H 0 7.395 10.899 10.398 41 M_TBX_00001 H21 H 0 8.436 10.638 11.540 42 M_TBX_00001 H22 H 0 7.714 12.026 11.439 43 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_TBX_00001 CL1 C6 SING 1 M_TBX_00001 C6 C1 DOUB 2 M_TBX_00001 C6 C5 SING 3 M_TBX_00001 C1 C2 SING 4 M_TBX_00001 C5 C4 DOUB 5 M_TBX_00001 C2 C3 DOUB 6 M_TBX_00001 C4 C3 SING 7 M_TBX_00001 C3 C12 SING 8 M_TBX_00001 C12 C15 SING 9 M_TBX_00001 C36 C31 SING 10 M_TBX_00001 C40 C31 SING 11 M_TBX_00001 C15 C18 SING 12 M_TBX_00001 C31 C18 SING 13 M_TBX_00001 C31 C32 SING 14 M_TBX_00001 C18 C19 SING 15 M_TBX_00001 C18 O29 SING 16 M_TBX_00001 N26 C25 DOUB 17 M_TBX_00001 N26 N22 SING 18 M_TBX_00001 C19 N22 SING 19 M_TBX_00001 C25 N24 SING 20 M_TBX_00001 N22 C23 SING 21 M_TBX_00001 C23 N24 DOUB 22 M_TBX_00001 C1 H1 SING 23 M_TBX_00001 C2 H2 SING 24 M_TBX_00001 C4 H3 SING 25 M_TBX_00001 C5 H4 SING 26 M_TBX_00001 C12 H5 SING 27 M_TBX_00001 C12 H6 SING 28 M_TBX_00001 C15 H7 SING 29 M_TBX_00001 C15 H8 SING 30 M_TBX_00001 C19 H9 SING 31 M_TBX_00001 C19 H10 SING 32 M_TBX_00001 C23 H11 SING 33 M_TBX_00001 C25 H12 SING 34 M_TBX_00001 O29 H13 SING 35 M_TBX_00001 C32 H14 SING 36 M_TBX_00001 C32 H15 SING 37 M_TBX_00001 C32 H16 SING 38 M_TBX_00001 C36 H17 SING 39 M_TBX_00001 C36 H18 SING 40 M_TBX_00001 C36 H19 SING 41 M_TBX_00001 C40 H20 SING 42 M_TBX_00001 C40 H21 SING 43 M_TBX_00001 C40 H22 SING 44 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_TBX_00001 SMILES 'CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O' M_TBX_00001 SMILES_CANONICAL 'CC(C)(C)[C@@](CCc1ccc(cc1)Cl)(Cn2cncn2)O' M_TBX_00001 InChI ;InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m1/s1 ; M_TBX_00001 InChIKey PXMNMQRDXWABCY-MRXNPFEDSA-N # _pdbx_chem_comp_model_audit.model_id M_TBX_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_WCE_00001 # _pdbx_chem_comp_model.id M_WCE_00001 _pdbx_chem_comp_model.comp_id WCE # _pdbx_chem_comp_model_reference.model_id M_WCE_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code NABRAJ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_WCE_00001 experiment_temperature 295.0 M_WCE_00001 publication_doi None M_WCE_00001 r_factor 10.8 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_WCE_00001 C1 C 0 0.342 2.012 5.357 1 M_WCE_00001 CL CL 0 1.313 1.451 6.688 2 M_WCE_00001 C2 C 0 0.505 1.418 4.115 3 M_WCE_00001 C3 C 0 -0.299 1.829 3.062 4 M_WCE_00001 C4 C 0 -1.239 2.820 3.257 5 M_WCE_00001 C5 C 0 -1.364 3.422 4.495 6 M_WCE_00001 C6 C 0 -0.587 3.000 5.568 7 M_WCE_00001 C7 C 0 -0.135 1.126 1.760 8 M_WCE_00001 N N 0 -1.197 1.038 0.965 9 M_WCE_00001 O O 0 0.961 0.620 1.446 10 M_WCE_00001 H2 H 0 1.247 0.647 3.969 11 M_WCE_00001 H6 H 0 -0.713 3.440 6.546 12 M_WCE_00001 H4 H 0 -1.877 3.125 2.441 13 M_WCE_00001 H5 H 0 -2.071 4.228 4.629 14 M_WCE_00001 HN1 H 0 -1.128 0.557 0.092 15 M_WCE_00001 HN2 H 0 -2.064 1.453 1.241 16 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_WCE_00001 C1 CL SING 1 M_WCE_00001 C1 C2 SING 2 M_WCE_00001 C1 C6 DOUB 3 M_WCE_00001 C2 C3 DOUB 4 M_WCE_00001 C3 C4 SING 5 M_WCE_00001 C3 C7 SING 6 M_WCE_00001 C4 C5 DOUB 7 M_WCE_00001 C5 C6 SING 8 M_WCE_00001 C7 N SING 9 M_WCE_00001 C7 O DOUB 10 M_WCE_00001 C2 H2 SING 11 M_WCE_00001 C6 H6 SING 12 M_WCE_00001 C4 H4 SING 13 M_WCE_00001 C5 H5 SING 14 M_WCE_00001 N HN1 SING 15 M_WCE_00001 N HN2 SING 16 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_WCE_00001 SMILES 'c1cc(cc(c1)Cl)C(=O)N' M_WCE_00001 SMILES_CANONICAL 'c1cc(cc(c1)Cl)C(=O)N' M_WCE_00001 InChI 'InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)' M_WCE_00001 InChIKey MJTGQALMWUUPQM-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_WCE_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_WM1_00001 # _pdbx_chem_comp_model.id M_WM1_00001 _pdbx_chem_comp_model.comp_id WM1 # _pdbx_chem_comp_model_reference.model_id M_WM1_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code HOGGOB # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_WM1_00001 experiment_temperature 100.0 M_WM1_00001 publication_doi 10.1039/C4CE00265B M_WM1_00001 r_factor 2.71 M_WM1_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_WM1_00001 CAD C 0 -0.351 8.057 3.892 1 M_WM1_00001 CAG C 0 -1.379 8.316 2.993 2 M_WM1_00001 CAH C 0 -1.476 9.582 2.437 3 M_WM1_00001 CAI C 0 -0.547 10.545 2.806 4 M_WM1_00001 NAF N 0 0.454 10.311 3.658 5 M_WM1_00001 CAE C 0 0.534 9.075 4.185 6 M_WM1_00001 CAB C 0 1.667 8.858 5.152 7 M_WM1_00001 OAC O 0 1.907 7.708 5.603 8 M_WM1_00001 NAA N 0 2.354 9.925 5.488 9 M_WM1_00001 H1 H 0 -0.260 7.201 4.293 10 M_WM1_00001 H2 H 0 -2.003 7.639 2.763 11 M_WM1_00001 H3 H 0 -2.166 9.786 1.816 12 M_WM1_00001 H4 H 0 -0.628 11.415 2.433 13 M_WM1_00001 H5 H 0 2.146 10.709 5.143 14 M_WM1_00001 H6 H 0 3.023 9.857 6.056 15 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_WM1_00001 CAD CAG DOUB 1 M_WM1_00001 CAD CAE SING 2 M_WM1_00001 CAG CAH SING 3 M_WM1_00001 OAC CAB DOUB 4 M_WM1_00001 CAB CAE SING 5 M_WM1_00001 CAB NAA SING 6 M_WM1_00001 CAE NAF DOUB 7 M_WM1_00001 CAH CAI DOUB 8 M_WM1_00001 NAF CAI SING 9 M_WM1_00001 CAD H1 SING 10 M_WM1_00001 CAG H2 SING 11 M_WM1_00001 CAH H3 SING 12 M_WM1_00001 CAI H4 SING 13 M_WM1_00001 NAA H5 SING 14 M_WM1_00001 NAA H6 SING 15 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_WM1_00001 SMILES 'c1ccnc(c1)C(=O)N' M_WM1_00001 SMILES_CANONICAL 'c1ccnc(c1)C(=O)N' M_WM1_00001 InChI 'InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)' M_WM1_00001 InChIKey IBBMAWULFFBRKK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_WM1_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_WM2_00001 # _pdbx_chem_comp_model.id M_WM2_00001 _pdbx_chem_comp_model.comp_id WM2 # _pdbx_chem_comp_model_reference.model_id M_WM2_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code DUKTUZ # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_WM2_00001 experiment_temperature 173.0 M_WM2_00001 publication_doi 10.1107/S0108270109036440 M_WM2_00001 r_factor 5.57 M_WM2_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_WM2_00001 O9 O 0 4.152 3.865 3.628 1 M_WM2_00001 C7 C 0 3.706 3.537 4.740 2 M_WM2_00001 N8 N 0 4.137 4.092 5.856 3 M_WM2_00001 C1 C 0 2.628 2.486 4.857 4 M_WM2_00001 C6 C 0 1.354 2.946 4.155 5 M_WM2_00001 C5 C 0 0.273 1.879 4.235 6 M_WM2_00001 C4 C 0 0.748 0.565 3.670 7 M_WM2_00001 C3 C 0 2.018 0.102 4.335 8 M_WM2_00001 C2 C 0 3.101 1.167 4.266 9 M_WM2_00001 H1 H 0 4.758 4.715 5.827 10 M_WM2_00001 H2 H 0 3.803 3.841 6.630 11 M_WM2_00001 H3 H 0 2.424 2.345 5.826 12 M_WM2_00001 H4 H 0 1.554 3.142 3.205 13 M_WM2_00001 H5 H 0 1.026 3.778 4.578 14 M_WM2_00001 H6 H 0 0.009 1.751 5.180 15 M_WM2_00001 H7 H 0 -0.524 2.182 3.732 16 M_WM2_00001 H8 H 0 0.044 -0.120 3.795 17 M_WM2_00001 H9 H 0 0.907 0.665 2.697 18 M_WM2_00001 H10 H 0 1.831 -0.115 5.283 19 M_WM2_00001 H11 H 0 2.338 -0.722 3.891 20 M_WM2_00001 H12 H 0 3.364 1.307 3.322 21 M_WM2_00001 H13 H 0 3.900 0.854 4.762 22 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_WM2_00001 C3 C2 SING 1 M_WM2_00001 C3 C4 SING 2 M_WM2_00001 C2 C1 SING 3 M_WM2_00001 O9 C7 DOUB 4 M_WM2_00001 C4 C5 SING 5 M_WM2_00001 C1 C7 SING 6 M_WM2_00001 C1 C6 SING 7 M_WM2_00001 C7 N8 SING 8 M_WM2_00001 C5 C6 SING 9 M_WM2_00001 N8 H1 SING 10 M_WM2_00001 N8 H2 SING 11 M_WM2_00001 C1 H3 SING 12 M_WM2_00001 C6 H4 SING 13 M_WM2_00001 C6 H5 SING 14 M_WM2_00001 C5 H6 SING 15 M_WM2_00001 C5 H7 SING 16 M_WM2_00001 C4 H8 SING 17 M_WM2_00001 C4 H9 SING 18 M_WM2_00001 C3 H10 SING 19 M_WM2_00001 C3 H11 SING 20 M_WM2_00001 C2 H12 SING 21 M_WM2_00001 C2 H13 SING 22 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_WM2_00001 SMILES 'C1CCC(CC1)C(=O)N' M_WM2_00001 SMILES_CANONICAL 'C1CCC(CC1)C(=O)N' M_WM2_00001 InChI 'InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)' M_WM2_00001 InChIKey PNZXMIKHJXIPEK-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_WM2_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_WM3_00001 # _pdbx_chem_comp_model.id M_WM3_00001 _pdbx_chem_comp_model.comp_id WM3 # _pdbx_chem_comp_model_reference.model_id M_WM3_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code SEGLAR # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_WM3_00001 experiment_temperature 295.0 M_WM3_00001 publication_doi None M_WM3_00001 r_factor 2.7 # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_WM3_00001 OAB O 0 -0.088 -0.505 3.866 1 M_WM3_00001 SAD S 0 -0.227 0.700 3.101 2 M_WM3_00001 OAE O 0 -0.296 0.593 1.676 3 M_WM3_00001 NAC N 0 -1.628 1.406 3.549 4 M_WM3_00001 NAA N 0 -1.656 1.737 4.929 5 M_WM3_00001 CAG C 0 1.101 1.763 3.558 6 M_WM3_00001 CAF C 0 1.662 1.653 4.810 7 M_WM3_00001 CAH C 0 1.551 2.705 2.648 8 M_WM3_00001 CAK C 0 2.584 3.545 3.027 9 M_WM3_00001 CAJ C 0 3.157 3.428 4.255 10 M_WM3_00001 CAI C 0 2.700 2.495 5.158 11 M_WM3_00001 H1 H 0 -1.781 2.020 3.037 12 M_WM3_00001 H2 H 0 -1.625 2.639 4.999 13 M_WM3_00001 H3 H 0 -2.497 1.392 5.345 14 M_WM3_00001 H4 H 0 1.328 0.997 5.420 15 M_WM3_00001 H5 H 0 1.115 2.785 1.873 16 M_WM3_00001 H6 H 0 2.969 4.058 2.295 17 M_WM3_00001 H7 H 0 3.851 3.937 4.500 18 M_WM3_00001 H8 H 0 3.052 2.476 5.942 19 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_WM3_00001 CAK CAH DOUB 1 M_WM3_00001 CAK CAJ SING 2 M_WM3_00001 CAH CAG SING 3 M_WM3_00001 NAC NAA SING 4 M_WM3_00001 NAC SAD SING 5 M_WM3_00001 CAJ CAI DOUB 6 M_WM3_00001 OAB SAD DOUB 7 M_WM3_00001 CAG SAD SING 8 M_WM3_00001 CAG CAF DOUB 9 M_WM3_00001 SAD OAE DOUB 10 M_WM3_00001 CAI CAF SING 11 M_WM3_00001 NAC H1 SING 12 M_WM3_00001 NAA H2 SING 13 M_WM3_00001 NAA H3 SING 14 M_WM3_00001 CAF H4 SING 15 M_WM3_00001 CAH H5 SING 16 M_WM3_00001 CAK H6 SING 17 M_WM3_00001 CAJ H7 SING 18 M_WM3_00001 CAI H8 SING 19 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_WM3_00001 SMILES 'c1ccc(cc1)S(=O)(=O)NN' M_WM3_00001 SMILES_CANONICAL 'c1ccc(cc1)S(=O)(=O)NN' M_WM3_00001 InChI 'InChI=1S/C6H8N2O2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H,7H2' M_WM3_00001 InChIKey VJRITMATACIYAF-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_WM3_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 # data_M_WM4_00001 # _pdbx_chem_comp_model.id M_WM4_00001 _pdbx_chem_comp_model.comp_id WM4 # _pdbx_chem_comp_model_reference.model_id M_WM4_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code LAFREP # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_WM4_00001 experiment_temperature 295.0 M_WM4_00001 publication_doi None M_WM4_00001 r_factor 4.8 M_WM4_00001 all_atoms_have_sites Y # loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_WM4_00001 CAE C 0 6.221 8.645 7.922 1 M_WM4_00001 CAH C 0 6.872 9.690 7.270 2 M_WM4_00001 CAI C 0 8.226 9.668 7.135 3 M_WM4_00001 CAJ C 0 8.955 8.608 7.642 4 M_WM4_00001 CAG C 0 8.318 7.566 8.272 5 M_WM4_00001 CAF C 0 6.954 7.589 8.420 6 M_WM4_00001 CAB C 0 6.279 6.439 9.120 7 M_WM4_00001 OAA O 0 6.610 5.269 8.913 8 M_WM4_00001 NAC N 0 5.295 6.746 9.956 9 M_WM4_00001 NAD N 0 4.603 5.768 10.713 10 M_WM4_00001 H1 H 0 5.267 8.661 8.026 11 M_WM4_00001 H2 H 0 6.366 10.425 6.916 12 M_WM4_00001 H3 H 0 8.676 10.390 6.688 13 M_WM4_00001 H4 H 0 9.910 8.599 7.555 14 M_WM4_00001 H5 H 0 8.825 6.823 8.608 15 M_WM4_00001 H6 H 0 5.147 7.368 10.152 16 M_WM4_00001 H7 H 0 5.176 5.437 11.285 17 M_WM4_00001 H8 H 0 4.362 5.018 10.033 18 # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_WM4_00001 CAH CAE DOUB 1 M_WM4_00001 CAH CAI SING 2 M_WM4_00001 CAE CAF SING 3 M_WM4_00001 CAI CAJ DOUB 4 M_WM4_00001 CAF CAB SING 5 M_WM4_00001 CAF CAG DOUB 6 M_WM4_00001 OAA CAB DOUB 7 M_WM4_00001 CAB NAC SING 8 M_WM4_00001 CAJ CAG SING 9 M_WM4_00001 NAC NAD SING 10 M_WM4_00001 CAE H1 SING 11 M_WM4_00001 CAH H2 SING 12 M_WM4_00001 CAI H3 SING 13 M_WM4_00001 CAJ H4 SING 14 M_WM4_00001 CAG H5 SING 15 M_WM4_00001 NAC H6 SING 16 M_WM4_00001 NAD H7 SING 17 M_WM4_00001 NAD H8 SING 18 # loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_WM4_00001 SMILES 'c1ccc(cc1)C(=O)NN' M_WM4_00001 SMILES_CANONICAL 'c1ccc(cc1)C(=O)NN' M_WM4_00001 InChI 'InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)' M_WM4_00001 InChIKey WARCRYXKINZHGQ-UHFFFAOYSA-N # _pdbx_chem_comp_model_audit.model_id M_WM4_00001 _pdbx_chem_comp_model_audit.action_type 'Initial release' _pdbx_chem_comp_model_audit.date 2016-02-29 #