data_34277 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34277 _Entry.Title ; tc-DNA/tc-DNA duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-29 _Entry.Accession_date 2018-05-29 _Entry.Last_release_date 2018-06-01 _Entry.Original_release_date 2018-06-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34277 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Istrate A. . . . 34277 2 S. Johannsen S. . . . 34277 3 A. Istrate A. . . . 34277 4 R. Sigel R. K.O. . . 34277 5 C. Leumann C. . . . 34277 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34277 'Modified nucleic acids' . 34277 'Modified oligonucleotide' . 34277 Tc-DNA . 34277 tricyclo-DNA . 34277 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34277 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 190 34277 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-08-06 2018-05-28 update BMRB 'update entry citation' 34277 1 . . 2018-06-04 2018-05-28 original author 'original release' 34277 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6GN4 . 34277 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34277 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30916334 _Citation.Full_citation . _Citation.Title ; NMR solution structure of tricyclo-DNA containing duplexes: insight into enhanced thermal stability and nuclease resistance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 47 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4872 _Citation.Page_last 4882 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Istrate A. . . . 34277 1 2 S. Johannsen S. . . . 34277 1 3 A. Istrate A. . . . 34277 1 4 R. Sigel R. K.O. . . 34277 1 5 C. Leumann C. . . . 34277 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34277 _Assembly.ID 1 _Assembly.Name 'tc-DNA/tc-DNA duplex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34277 1 2 entity_2 2 $entity_2 B B yes . . . . . . 34277 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34277 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3432.555 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TCJ . 34277 1 2 . EAN . 34277 1 3 . TCJ . 34277 1 4 . F4Q . 34277 1 5 . F4Q . 34277 1 6 . TCJ . 34277 1 7 . EAN . 34277 1 8 . EAN . 34277 1 9 . TCY . 34277 1 10 . TCJ . 34277 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . TCJ 1 1 34277 1 . EAN 2 2 34277 1 . TCJ 3 3 34277 1 . F4Q 4 4 34277 1 . F4Q 5 5 34277 1 . TCJ 6 6 34277 1 . EAN 7 7 34277 1 . EAN 8 8 34277 1 . TCY 9 9 34277 1 . TCJ 10 10 34277 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34277 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3502.577 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . F4Q . 34277 2 2 . EAN . 34277 2 3 . TCY . 34277 2 4 . TCY . 34277 2 5 . F4Q . 34277 2 6 . TCJ . 34277 2 7 . TCJ . 34277 2 8 . F4Q . 34277 2 9 . TCY . 34277 2 10 . F4Q . 34277 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . F4Q 1 1 34277 2 . EAN 2 2 34277 2 . TCY 3 3 34277 2 . TCY 4 4 34277 2 . F4Q 5 5 34277 2 . TCJ 6 6 34277 2 . TCJ 7 7 34277 2 . F4Q 8 8 34277 2 . TCY 9 9 34277 2 . F4Q 10 10 34277 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34277 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34277 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34277 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34277 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34277 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34277 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_EAN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EAN _Chem_comp.Entry_ID 34277 _Chem_comp.ID EAN _Chem_comp.Provenance PDB _Chem_comp.Name ; [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate ; _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code EAN _Chem_comp.PDB_code EAN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-05-30 _Chem_comp.Modified_date 2018-05-30 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code EAN _Chem_comp.Number_atoms_all 41 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C13H17N2O8P/c1-6-5-15(11(17)14-9(6)16)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H,14,16,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DT _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C13 H17 N2 O8 P' _Chem_comp.Formula_weight 360.256 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6GN4 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1=CN(C(=O)NC1=O)C2CC3(CC4CC4(C3O2)OP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 2.0.6 34277 EAN CC1=CN(C(=O)NC1=O)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2)OP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34277 EAN CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.385 34277 EAN CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(O)=O)[CH]3O2)C(=O)NC1=O SMILES CACTVS 3.385 34277 EAN GOQODLUGMVNILT-ZIDZYHNGSA-N InChIKey InChI 1.03 34277 EAN ; InChI=1S/C13H17N2O8P/c1-6-5-15(11(17)14-9(6)16)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H,14,16,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1 ; InChI InChI 1.03 34277 EAN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34277 EAN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C7 C7 C7 C1 . C . . N 0 . . . 1 no no . . . . 1.891 . -4.728 . -9.765 . 3.154 -1.614 -2.517 1 . 34277 EAN C6 C6 C6 C2 . C . . N 0 . . . 1 no no . . . . 4.262 . -4.211 . -10.396 . 2.003 -0.462 -0.645 2 . 34277 EAN C5 C5 C5 C3 . C . . N 0 . . . 1 no no . . . . 2.978 . -3.772 . -10.225 . 3.145 -0.975 -1.152 3 . 34277 EAN C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 2.628 . -2.375 . -10.484 . 4.332 -0.903 -0.385 4 . 34277 EAN C2 C2 C2 C5 . C . . N 0 . . . 1 no no . . . . 5.021 . -1.999 . -11.074 . 3.149 0.185 1.311 5 . 34277 EAN P P P P1 . P . . N 0 . . . 1 no no . . . . 6.734 . -9.044 . -10.671 . -3.110 -1.582 0.389 6 . 34277 EAN O1P O1P O1P O1 . O . . N 0 . . . 1 no no . . . . 7.919 . -8.538 . -11.407 . -4.077 -0.855 1.241 7 . 34277 EAN O2P O2P O2P O2 . O . . N 0 . . . 1 no no . . . . 6.903 . -10.096 . -9.644 . -3.756 -2.978 -0.086 8 . 34277 EAN O5' O5' O5' O3 . O . . N 0 . . . 1 no no . . . . 6.012 . -7.778 . -9.967 . -2.755 -0.688 -0.902 9 . 34277 EAN C5' C5' C5' C6 . C . . R 0 . . . 1 no no . . . . 6.807 . -6.852 . -9.264 . -2.263 0.650 -0.811 10 . 34277 EAN C4' C4' C4' C7 . C . . S 0 . . . 1 no no . . . . 7.547 . -5.781 . -10.050 . -1.407 1.005 0.418 11 . 34277 EAN O4' O4' O4' O4 . O . . N 0 . . . 1 no no . . . . 6.712 . -5.278 . -11.101 . -0.359 0.027 0.558 12 . 34277 EAN C1' C1' C1' C8 . C . . R 0 . . . 1 no no . . . . 6.679 . -3.842 . -11.063 . 0.776 0.685 1.139 13 . 34277 EAN N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 5.275 . -3.360 . -10.827 . 2.013 0.119 0.593 14 . 34277 EAN O4 O4 O4 O5 . O . . N 0 . . . 1 no no . . . . 1.500 . -1.895 . -10.379 . 5.374 -1.358 -0.822 15 . 34277 EAN N3 N3 N3 N2 . N . . N 0 . . . 1 no no . . . . 3.702 . -1.573 . -10.886 . 4.299 -0.327 0.833 16 . 34277 EAN O2 O2 O2 O6 . O . . N 0 . . . 1 no no . . . . 5.898 . -1.215 . -11.435 . 3.134 0.702 2.411 17 . 34277 EAN C3' C3' C3' C9 . C . . S 0 . . . 1 no no . . . . 7.862 . -4.637 . -9.110 . -0.653 2.306 0.004 18 . 34277 EAN C2' C2' C2' C10 . C . . N 0 . . . 1 no no . . . . 7.610 . -3.385 . -9.942 . 0.679 2.178 0.775 19 . 34277 EAN C7' C7' C7' C11 . C . . N 0 . . . 1 no no . . . . 6.878 . -4.800 . -7.922 . -0.397 2.096 -1.505 20 . 34277 EAN C6' C6' C6' C12 . C . . S 0 . . . 1 no no . . . . 6.346 . -6.226 . -7.976 . -1.621 1.343 -2.024 21 . 34277 EAN C8' C8' C8' C13 . C . . N 0 . . . 1 no no . . . . 7.392 . -7.297 . -7.951 . -3.008 1.769 -1.543 22 . 34277 EAN O3' O3' O3' O7 . O . . N 0 . . . 1 no no . . . . 9.220 . -4.750 . -8.685 . -1.370 3.506 0.299 23 . 34277 EAN O3P O3P O3P O8 . O . . N 0 . . . 1 no yes . . . . 5.653 . -9.584 . -11.756 . -1.767 -1.871 1.228 24 . 34277 EAN H73 H73 H73 H1 . H . . N 0 . . . 1 no no . . . . 2.321 . -5.730 . -9.618 . 3.376 -0.859 -3.271 25 . 34277 EAN H71 H71 H71 H2 . H . . N 0 . . . 1 no no . . . . 1.464 . -4.369 . -8.817 . 3.916 -2.393 -2.548 26 . 34277 EAN H72 H72 H72 H3 . H . . N 0 . . . 1 no no . . . . 1.100 . -4.778 . -10.528 . 2.178 -2.054 -2.719 27 . 34277 EAN H6 H6 H6 H4 . H . . N 0 . . . 1 no no . . . . 4.496 . -5.245 . -10.191 . 1.087 -0.507 -1.216 28 . 34277 EAN H1 H1 H1 H5 . H . . N 0 . . . 1 no no . . . . 7.821 . -10.333 . -9.581 . -3.996 -3.569 0.641 29 . 34277 EAN H4' H4' H4' H6 . H . . N 0 . . . 1 no no . . . . 8.481 . -6.198 . -10.455 . -2.002 1.130 1.323 30 . 34277 EAN H1' H1' H1' H7 . H . . N 0 . . . 1 no no . . . . 7.045 . -3.432 . -12.016 . 0.761 0.564 2.222 31 . 34277 EAN H3 H3 H3 H8 . H . . N 0 . . . 1 no no . . . . 3.509 . -0.606 . -11.054 . 5.109 -0.271 1.364 32 . 34277 EAN H2' H2' H2' H9 . H . . N 0 . . . 1 no no . . . . 8.553 . -2.998 . -10.355 . 0.656 2.789 1.677 33 . 34277 EAN H2'' H2'' H2'' H10 . H . . N 0 . . . 0 no no . . . . 7.129 . -2.605 . -9.333 . 1.516 2.469 0.139 34 . 34277 EAN H7' H7' H7' H11 . H . . N 0 . . . 1 no no . . . . 7.403 . -4.629 . -6.971 . -0.288 3.057 -2.008 35 . 34277 EAN H7'' H7'' H7'' H12 . H . . N 0 . . . 0 no no . . . . 6.049 . -4.084 . -8.018 . 0.493 1.486 -1.658 36 . 34277 EAN H6' H6' H6' H13 . H . . N 0 . . . 1 no no . . . . 5.335 . -6.438 . -7.598 . -1.526 0.826 -2.979 37 . 34277 EAN H8' H8' H8' H14 . H . . N 0 . . . 1 no no . . . . 7.150 . -8.293 . -7.551 . -3.862 1.485 -2.158 38 . 34277 EAN H8'' H8'' H8'' H15 . H . . N 0 . . . 0 no no . . . . 8.432 . -7.043 . -7.699 . -3.092 2.732 -1.039 39 . 34277 EAN H2 H2 H2 H16 . H . . N 0 . . . 1 no no . . . . 9.428 . -4.036 . -8.094 . -0.905 4.315 0.044 40 . 34277 EAN H4 H4 H4 H17 . H . . N 0 . . . 1 no no . . . . 5.998 . -9.466 . -12.633 . -1.087 -2.345 0.730 41 . 34277 EAN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O2 C2 no N 1 . 34277 EAN 2 . DOUB O1P P no N 2 . 34277 EAN 3 . SING O4' C1' no N 3 . 34277 EAN 4 . SING O4' C4' no N 4 . 34277 EAN 5 . SING C2 N3 no N 5 . 34277 EAN 6 . SING C2 N1 no N 6 . 34277 EAN 7 . SING C1' N1 no N 7 . 34277 EAN 8 . SING C1' C2' no N 8 . 34277 EAN 9 . SING N3 C4 no N 9 . 34277 EAN 10 . SING N1 C6 no N 10 . 34277 EAN 11 . SING P O5' no N 11 . 34277 EAN 12 . SING P O2P no N 12 . 34277 EAN 13 . DOUB C4 O4 no N 13 . 34277 EAN 14 . SING C4 C5 no N 14 . 34277 EAN 15 . DOUB C6 C5 no N 15 . 34277 EAN 16 . SING C5 C7 no N 16 . 34277 EAN 17 . SING C4' C5' no N 17 . 34277 EAN 18 . SING C4' C3' no N 18 . 34277 EAN 19 . SING O5' C5' no N 19 . 34277 EAN 20 . SING C2' C3' no N 20 . 34277 EAN 21 . SING C5' C6' no N 21 . 34277 EAN 22 . SING C5' C8' no N 22 . 34277 EAN 23 . SING C3' O3' no N 23 . 34277 EAN 24 . SING C3' C7' no N 24 . 34277 EAN 25 . SING C6' C8' no N 25 . 34277 EAN 26 . SING C6' C7' no N 26 . 34277 EAN 27 . SING P O3P no N 27 . 34277 EAN 28 . SING C7 H73 no N 28 . 34277 EAN 29 . SING C7 H71 no N 29 . 34277 EAN 30 . SING C7 H72 no N 30 . 34277 EAN 31 . SING C6 H6 no N 31 . 34277 EAN 32 . SING O2P H1 no N 32 . 34277 EAN 33 . SING C4' H4' no N 33 . 34277 EAN 34 . SING C1' H1' no N 34 . 34277 EAN 35 . SING N3 H3 no N 35 . 34277 EAN 36 . SING C2' H2' no N 36 . 34277 EAN 37 . SING C2' H2'' no N 37 . 34277 EAN 38 . SING C7' H7' no N 38 . 34277 EAN 39 . SING C7' H7'' no N 39 . 34277 EAN 40 . SING C6' H6' no N 40 . 34277 EAN 41 . SING C8' H8' no N 41 . 34277 EAN 42 . SING C8' H8'' no N 42 . 34277 EAN 43 . SING O3' H2 no N 43 . 34277 EAN 44 . SING O3P H4 no N 44 . 34277 EAN stop_ save_ save_chem_comp_F4Q _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_F4Q _Chem_comp.Entry_ID 34277 _Chem_comp.ID F4Q _Chem_comp.Provenance PDB _Chem_comp.Name ; [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate ; _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code F4Q _Chem_comp.PDB_code F4Q _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-05-31 _Chem_comp.Modified_date 2018-05-31 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code F4Q _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 26 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C13H16N5O7P/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,10(12)24-6)25-26(21,22)23/h4-6,10,20H,1-3H2,(H2,21,22,23)(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H16 N5 O7 P' _Chem_comp.Formula_weight 385.269 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6GN4 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C13H16N5O7P/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,10(12)24-6)25-26(21,22)23/h4-6,10,20H,1-3H2,(H2,21,22,23)(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1 ; InChI InChI 1.03 34277 F4Q MBCAKWZNBKUSBI-CFFIBIDHSA-N InChIKey InChI 1.03 34277 F4Q NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3 SMILES_CANONICAL CACTVS 3.385 34277 F4Q NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3 SMILES CACTVS 3.385 34277 F4Q c1nc2c(n1C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 2.0.6 34277 F4Q c1nc2c(n1[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34277 F4Q stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34277 F4Q stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C8 C8 C8 C1 . C . . N 0 . . . 1 yes no . . . . 5.384 . 2.778 . -5.052 . -1.336 -0.463 1.450 1 . 34277 F4Q C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 1.307 . 4.405 . -5.354 . -4.805 -0.030 -1.302 2 . 34277 F4Q C4 C4 C4 C3 . C . . N 0 . . . 1 yes no . . . . 3.508 . 3.858 . -5.290 . -2.795 -0.120 -0.166 3 . 34277 F4Q C5 C5 C5 C4 . C . . N 0 . . . 1 yes no . . . . 3.280 . 2.533 . -4.969 . -3.446 -0.606 0.973 4 . 34277 F4Q C6 C6 C6 C5 . C . . N 0 . . . 1 no no . . . . 1.931 . 2.058 . -4.844 . -4.846 -0.797 0.924 5 . 34277 F4Q P P P P1 . P . . N 0 . . . 1 no no . . . . 10.048 . 3.216 . -5.676 . 3.653 -1.660 -0.391 6 . 34277 F4Q O1P O1P O1P O1 . O . . N 0 . . . 1 no no . . . . 9.822 . 4.181 . -6.776 . 2.324 -1.883 -1.003 7 . 34277 F4Q O2P O2P O2P O2 . O . . N 0 . . . 1 no no . . . . 11.229 . 3.375 . -4.794 . 4.682 -1.142 -1.515 8 . 34277 F4Q O5' O5' O5' O3 . O . . N 0 . . . 1 no no . . . . 8.726 . 3.189 . -4.757 . 3.529 -0.554 0.773 9 . 34277 F4Q C5' C5' C5' C6 . C . . R 0 . . . 1 no no . . . . 8.347 . 4.292 . -3.970 . 2.978 0.747 0.555 10 . 34277 F4Q C4' C4' C4' C7 . C . . S 0 . . . 1 no no . . . . 7.678 . 5.475 . -4.647 . 1.880 0.877 -0.517 11 . 34277 F4Q O4' O4' O4' O4 . O . . N 0 . . . 1 no no . . . . 6.966 . 5.010 . -5.803 . 0.864 -0.112 -0.271 12 . 34277 F4Q C1' C1' C1' C8 . C . . R 0 . . . 1 no no . . . . 5.571 . 5.278 . -5.658 . -0.389 0.430 -0.713 13 . 34277 F4Q N9 N9 N9 N1 . N . . N 0 . . . 1 yes no . . . . 4.866 . 4.012 . -5.346 . -1.469 -0.035 0.161 14 . 34277 F4Q N7 N7 N7 N2 . N . . N 0 . . . 1 yes no . . . . 4.485 . 1.859 . -4.823 . -2.500 -0.801 1.924 15 . 34277 F4Q O6 O6 O6 O5 . O . . N 0 . . . 1 no no . . . . 1.553 . 0.915 . -4.598 . -5.454 -1.219 1.893 16 . 34277 F4Q N1 N1 N1 N3 . N . . N 0 . . . 1 no no . . . . 0.990 . 3.086 . -5.039 . -5.494 -0.501 -0.224 17 . 34277 F4Q N2 N2 N2 N4 . N . . N 0 . . . 1 no no . . . . 0.284 . 5.257 . -5.494 . -5.489 0.264 -2.455 18 . 34277 F4Q N3 N3 N3 N5 . N . . N 0 . . . 1 no no . . . . 2.577 . 4.838 . -5.514 . -3.505 0.160 -1.266 19 . 34277 F4Q C3' C3' C3' C9 . C . . S 0 . . . 1 no no . . . . 6.676 . 6.083 . -3.675 . 1.175 2.228 -0.188 20 . 34277 F4Q C2' C2' C2' C10 . C . . N 0 . . . 1 no no . . . . 5.413 . 6.262 . -4.510 . -0.279 1.964 -0.638 21 . 34277 F4Q C7' C7' C7' C11 . C . . N 0 . . . 1 no no . . . . 6.526 . 5.052 . -2.524 . 1.233 2.287 1.355 22 . 34277 F4Q C6' C6' C6' C12 . C . . S 0 . . . 1 no no . . . . 7.641 . 4.032 . -2.670 . 2.564 1.639 1.736 23 . 34277 F4Q C8' C8' C8' C13 . C . . N 0 . . . 1 no no . . . . 9.044 . 4.559 . -2.668 . 3.810 1.979 0.918 24 . 34277 F4Q O3' O3' O3' O6 . O . . N 0 . . . 1 no no . . . . 7.165 . 7.329 . -3.181 . 1.771 3.360 -0.824 25 . 34277 F4Q H8 H8 H8 H1 . H . . N 0 . . . 1 no no . . . . 6.445 . 2.582 . -5.013 . -0.405 -0.516 1.993 26 . 34277 F4Q H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 11.729 . 4.135 . -5.068 . 5.575 -0.974 -1.184 27 . 34277 F4Q H4' H4' H4' H4 . H . . N 0 . . . 1 no no . . . . 8.434 . 6.225 . -4.922 . 2.277 0.843 -1.531 28 . 34277 F4Q H1' H1' H1' H5 . H . . N 0 . . . 1 no no . . . . 5.161 . 5.720 . -6.578 . -0.585 0.121 -1.740 29 . 34277 F4Q H1 H1 H1 H6 . H . . N 0 . . . 1 no no . . . . 0.022 . 2.852 . -4.944 . -6.454 -0.629 -0.284 30 . 34277 F4Q H22 H22 H22 H7 . H . . N 0 . . . 1 no no . . . . 0.459 . 6.216 . -5.717 . -6.450 0.135 -2.494 31 . 34277 F4Q H21 H21 H21 H8 . H . . N 0 . . . 1 no no . . . . -0.655 . 4.935 . -5.375 . -5.012 0.600 -3.230 32 . 34277 F4Q H2' H2' H2' H9 . H . . N 0 . . . 1 no no . . . . 5.340 . 7.292 . -4.889 . -0.460 2.407 -1.617 33 . 34277 F4Q H2'' H2'' H2'' H10 . H . . N 0 . . . 0 no no . . . . 4.518 . 6.026 . -3.916 . -0.982 2.360 0.095 34 . 34277 F4Q H7' H7' H7' H11 . H . . N 0 . . . 1 no no . . . . 6.608 . 5.561 . -1.552 . 1.190 3.321 1.697 35 . 34277 F4Q H7'' H7'' H7'' H12 . H . . N 0 . . . 0 no no . . . . 5.549 . 4.552 . -2.594 . 0.416 1.710 1.788 36 . 34277 F4Q H6' H6' H6' H13 . H . . N 0 . . . 1 no no . . . . 7.456 . 2.994 . -2.358 . 2.681 1.299 2.765 37 . 34277 F4Q H8' H8' H8' H14 . H . . N 0 . . . 1 no no . . . . 9.874 . 3.912 . -2.346 . 4.780 1.810 1.386 38 . 34277 F4Q H8'' H8'' H8'' H15 . H . . N 0 . . . 0 no no . . . . 9.242 . 5.594 . -2.353 . 3.754 2.838 0.250 39 . 34277 F4Q H4 H4 H4 H16 . H . . N 0 . . . 1 no no . . . . 6.534 . 7.700 . -2.576 . 1.336 4.200 -0.622 40 . 34277 F4Q OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 10.098 . 1.710 . -6.310 . 4.194 -3.040 0.237 41 . 34277 F4Q H6 H6 H6 H18 . H . . N 0 . . . 1 no no . . . . 9.973 . 1.758 . -7.251 . 4.293 -3.753 -0.409 42 . 34277 F4Q stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O1P P no N 1 . 34277 F4Q 2 . SING O4' C1' no N 2 . 34277 F4Q 3 . SING O4' C4' no N 3 . 34277 F4Q 4 . SING P O2P no N 4 . 34277 F4Q 5 . SING P O5' no N 5 . 34277 F4Q 6 . SING C1' N9 no N 6 . 34277 F4Q 7 . SING C1' C2' no N 7 . 34277 F4Q 8 . DOUB N3 C2 no N 8 . 34277 F4Q 9 . SING N3 C4 no N 9 . 34277 F4Q 10 . SING N2 C2 no N 10 . 34277 F4Q 11 . SING C2 N1 no N 11 . 34277 F4Q 12 . SING N9 C4 yes N 12 . 34277 F4Q 13 . SING N9 C8 yes N 13 . 34277 F4Q 14 . DOUB C4 C5 yes N 14 . 34277 F4Q 15 . DOUB C8 N7 yes N 15 . 34277 F4Q 16 . SING N1 C6 no N 16 . 34277 F4Q 17 . SING C5 C6 no N 17 . 34277 F4Q 18 . SING C5 N7 yes N 18 . 34277 F4Q 19 . DOUB C6 O6 no N 19 . 34277 F4Q 20 . SING O5' C5' no N 20 . 34277 F4Q 21 . SING C4' C5' no N 21 . 34277 F4Q 22 . SING C4' C3' no N 22 . 34277 F4Q 23 . SING C2' C3' no N 23 . 34277 F4Q 24 . SING C5' C6' no N 24 . 34277 F4Q 25 . SING C5' C8' no N 25 . 34277 F4Q 26 . SING C3' O3' no N 26 . 34277 F4Q 27 . SING C3' C7' no N 27 . 34277 F4Q 28 . SING C6' C8' no N 28 . 34277 F4Q 29 . SING C6' C7' no N 29 . 34277 F4Q 30 . SING C8 H8 no N 30 . 34277 F4Q 31 . SING O2P H3 no N 31 . 34277 F4Q 32 . SING C4' H4' no N 32 . 34277 F4Q 33 . SING C1' H1' no N 33 . 34277 F4Q 34 . SING N1 H1 no N 34 . 34277 F4Q 35 . SING N2 H22 no N 35 . 34277 F4Q 36 . SING N2 H21 no N 36 . 34277 F4Q 37 . SING C2' H2' no N 37 . 34277 F4Q 38 . SING C2' H2'' no N 38 . 34277 F4Q 39 . SING C7' H7' no N 39 . 34277 F4Q 40 . SING C7' H7'' no N 40 . 34277 F4Q 41 . SING C6' H6' no N 41 . 34277 F4Q 42 . SING C8' H8' no N 42 . 34277 F4Q 43 . SING C8' H8'' no N 43 . 34277 F4Q 44 . SING O3' H4 no N 44 . 34277 F4Q 45 . SING P OP3 no N 45 . 34277 F4Q 46 . SING OP3 H6 no N 46 . 34277 F4Q stop_ save_ save_chem_comp_TCJ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TCJ _Chem_comp.Entry_ID 34277 _Chem_comp.ID TCJ _Chem_comp.Provenance PDB _Chem_comp.Name ; [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate ; _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code TCJ _Chem_comp.PDB_code TCJ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-03-12 _Chem_comp.Modified_date 2018-03-12 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TCJ _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C13H18N3O7P/c1-6-5-16(11(17)15-9(6)14)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H2,14,15,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DC _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C13 H18 N3 O7 P' _Chem_comp.Formula_weight 359.272 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6FW6 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1=CN(C(=O)N=C1N)C2CC3(CC4CC4(C3O2)OP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 2.0.6 34277 TCJ CC1=CN(C(=O)N=C1N)[C@H]2C[C@]3(C[C@@H]4C[C@@]4([C@H]3O2)OP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34277 TCJ CC1=CN([C@H]2C[C@@]3(O)C[C@@H]4C[C@]4(O[P](O)(O)=O)[C@H]3O2)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.385 34277 TCJ CC1=CN([CH]2C[C]3(O)C[CH]4C[C]4(O[P](O)(O)=O)[CH]3O2)C(=O)N=C1N SMILES CACTVS 3.385 34277 TCJ ; InChI=1S/C13H18N3O7P/c1-6-5-16(11(17)15-9(6)14)8-4-12(18)2-7-3-13(7,10(12)22-8)23-24(19,20)21/h5,7-8,10,18H,2-4H2,1H3,(H2,14,15,17)(H2,19,20,21)/t7-,8-,10+,12+,13-/m1/s1 ; InChI InChI 1.03 34277 TCJ QNNOIYJQVYUYLR-ZIDZYHNGSA-N InChIKey InChI 1.03 34277 TCJ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [(1~{S},2~{R},4~{R},6~{S},8~{R})-8-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-6-oxidanyl-9-oxatricyclo[4.3.0.0^{2,4}]nonan-2-yl] dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34277 TCJ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P1 . P . . N 0 . . . 1 no no . . . . -3.913 . -4.784 . 16.470 . 3.080 1.596 0.396 1 . 34277 TCJ O1P O1P O1P O1 . O . . N 0 . . . 1 no no . . . . -3.281 . -5.938 . 15.792 . 1.909 1.638 1.299 2 . 34277 TCJ O2P O2P O2P O2 . O . . N 0 . . . 1 no no . . . . -4.601 . -4.986 . 17.764 . 4.327 0.928 1.164 3 . 34277 TCJ O5' O5' O5' O3 . O . . N 0 . . . 1 no no . . . . -2.782 . -3.652 . 16.680 . 2.721 0.722 -0.908 4 . 34277 TCJ C5' C5' C5' C1 . C . . R 0 . . . 1 no no . . . . -1.607 . -3.974 . 17.395 . 2.238 -0.621 -0.835 5 . 34277 TCJ C4' C4' C4' C2 . C . . S 0 . . . 1 no no . . . . -0.454 . -4.630 . 16.653 . 1.392 -1.001 0.394 6 . 34277 TCJ O4' O4' O4' O4 . O . . N 0 . . . 1 no no . . . . -0.375 . -4.110 . 15.320 . 0.340 -0.032 0.558 7 . 34277 TCJ C1' C1' C1' C3 . C . . R 0 . . . 1 no no . . . . 0.923 . -3.544 . 15.083 . -0.788 -0.706 1.136 8 . 34277 TCJ N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 0.828 . -2.050 . 14.947 . -2.031 -0.139 0.608 9 . 34277 TCJ C6 C6 C6 C4 . C . . N 0 . . . 1 no no . . . . -0.329 . -1.347 . 15.265 . -2.035 0.470 -0.611 10 . 34277 TCJ C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -0.386 . 0.011 . 15.146 . -3.190 0.991 -1.088 11 . 34277 TCJ C7 C7 C7 C6 . C . . N 0 . . . 1 no no . . . . -1.643 . 0.794 . 15.488 . -3.226 1.669 -2.433 12 . 34277 TCJ C4 C4 C4 C7 . C . . N 0 . . . 1 no no . . . . 0.809 . 0.687 . 14.674 . -4.359 0.888 -0.306 13 . 34277 TCJ N4 N4 N4 N2 . N . . N 0 . . . 1 no no . . . . 0.823 . 2.022 . 14.534 . -5.547 1.408 -0.767 14 . 34277 TCJ N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 1.928 . -0.007 . 14.367 . -4.308 0.287 0.875 15 . 34277 TCJ C2 C2 C2 C8 . C . . N 0 . . . 1 no no . . . . 1.980 . -1.376 . 14.488 . -3.165 -0.226 1.328 16 . 34277 TCJ O2 O2 O2 O5 . O . . N 0 . . . 1 no no . . . . 3.004 . -2.000 . 14.208 . -3.143 -0.774 2.417 17 . 34277 TCJ C3' C3' C3' C9 . C . . S 0 . . . 1 no no . . . . 0.837 . -4.279 . 17.376 . 0.643 -2.299 -0.036 18 . 34277 TCJ C2' C2' C2' C10 . C . . N 0 . . . 1 no no . . . . 1.815 . -3.914 . 16.267 . -0.685 -2.192 0.746 19 . 34277 TCJ C7' C7' C7' C11 . C . . N 0 . . . 1 no no . . . . 0.493 . -3.092 . 18.313 . 0.375 -2.067 -1.539 20 . 34277 TCJ C6' C6' C6' C12 . C . . S 0 . . . 1 no no . . . . -1.025 . -3.011 . 18.397 . 1.590 -1.297 -2.054 21 . 34277 TCJ C8' C8' C8' C13 . C . . N 0 . . . 1 no no . . . . -1.723 . -4.251 . 18.866 . 2.984 -1.723 -1.591 22 . 34277 TCJ O3' O3' O3' O6 . O . . N 0 . . . 1 no no . . . . 1.310 . -5.391 . 18.121 . 1.369 -3.500 0.235 23 . 34277 TCJ H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -4.545 . -5.901 . 18.014 . 5.131 0.867 0.630 24 . 34277 TCJ H4' H4' H4' H3 . H . . N 0 . . . 1 no no . . . . -0.590 . -5.721 . 16.644 . 1.994 -1.137 1.293 25 . 34277 TCJ H1' H1' H1' H4 . H . . N 0 . . . 1 no no . . . . 1.358 . -3.964 . 14.164 . -0.764 -0.605 2.221 26 . 34277 TCJ H6 H6 H6 H5 . H . . N 0 . . . 1 no no . . . . -1.198 . -1.886 . 15.612 . -1.126 0.536 -1.191 27 . 34277 TCJ H73 H73 H73 H6 . H . . N 0 . . . 1 no no . . . . -2.428 . 0.100 . 15.824 . -3.455 0.934 -3.205 28 . 34277 TCJ H71 H71 H71 H7 . H . . N 0 . . . 1 no no . . . . -1.420 . 1.512 . 16.291 . -3.993 2.443 -2.429 29 . 34277 TCJ H72 H72 H72 H8 . H . . N 0 . . . 1 no no . . . . -1.991 . 1.337 . 14.597 . -2.255 2.121 -2.638 30 . 34277 TCJ H41 H41 H41 H9 . H . . N 0 . . . 1 no no . . . . 1.649 . 2.482 . 14.209 . -5.582 1.847 -1.631 31 . 34277 TCJ H42 H42 H42 H10 . H . . N 0 . . . 1 no no . . . . 0.007 . 2.556 . 14.755 . -6.350 1.336 -0.227 32 . 34277 TCJ H2' H2' H2' H11 . H . . N 0 . . . 1 no no . . . . 2.458 . -4.771 . 16.017 . -0.652 -2.818 1.638 33 . 34277 TCJ H2'' H2'' H2'' H12 . H . . N 0 . . . 0 no no . . . . 2.441 . -3.060 . 16.565 . -1.524 -2.478 0.111 34 . 34277 TCJ H7' H7' H7' H13 . H . . N 0 . . . 1 no no . . . . 0.917 . -3.266 . 19.313 . 0.268 -3.020 -2.058 35 . 34277 TCJ H7'' H7'' H7'' H14 . H . . N 0 . . . 0 no no . . . . 0.898 . -2.156 . 17.900 . -0.518 -1.457 -1.676 36 . 34277 TCJ H6' H6' H6' H15 . H . . N 0 . . . 1 no no . . . . -1.501 . -2.030 . 18.544 . 1.474 -0.761 -2.997 37 . 34277 TCJ H8' H8' H8' H16 . H . . N 0 . . . 1 no no . . . . -2.701 . -4.176 . 19.364 . 3.832 -1.424 -2.207 38 . 34277 TCJ H8'' H8'' H8'' H17 . H . . N 0 . . . 0 no no . . . . -1.144 . -5.070 . 19.318 . 3.077 -2.694 -1.103 39 . 34277 TCJ H3T H3T H3T H18 . H . . N 0 . . . 1 no no . . . . 0.687 . -5.602 . 18.806 . 0.907 -4.307 -0.031 40 . 34277 TCJ OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -5.097 . -4.261 . 15.336 . 3.466 3.094 -0.053 41 . 34277 TCJ H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -5.067 . -4.818 . 14.567 . 3.694 3.678 0.683 42 . 34277 TCJ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O2 C2 no N 1 . 34277 TCJ 2 . SING N3 C2 no N 2 . 34277 TCJ 3 . DOUB N3 C4 no N 3 . 34277 TCJ 4 . SING C2 N1 no N 4 . 34277 TCJ 5 . SING N4 C4 no N 5 . 34277 TCJ 6 . SING C4 C5 no N 6 . 34277 TCJ 7 . SING N1 C1' no N 7 . 34277 TCJ 8 . SING N1 C6 no N 8 . 34277 TCJ 9 . SING C1' O4' no N 9 . 34277 TCJ 10 . SING C1' C2' no N 10 . 34277 TCJ 11 . DOUB C5 C6 no N 11 . 34277 TCJ 12 . SING C5 C7 no N 12 . 34277 TCJ 13 . SING O4' C4' no N 13 . 34277 TCJ 14 . DOUB O1P P no N 14 . 34277 TCJ 15 . SING C2' C3' no N 15 . 34277 TCJ 16 . SING P O5' no N 16 . 34277 TCJ 17 . SING P O2P no N 17 . 34277 TCJ 18 . SING C4' C3' no N 18 . 34277 TCJ 19 . SING C4' C5' no N 19 . 34277 TCJ 20 . SING O5' C5' no N 20 . 34277 TCJ 21 . SING C3' O3' no N 21 . 34277 TCJ 22 . SING C3' C7' no N 22 . 34277 TCJ 23 . SING C5' C6' no N 23 . 34277 TCJ 24 . SING C5' C8' no N 24 . 34277 TCJ 25 . SING C7' C6' no N 25 . 34277 TCJ 26 . SING C6' C8' no N 26 . 34277 TCJ 27 . SING O2P H2 no N 27 . 34277 TCJ 28 . SING C4' H4' no N 28 . 34277 TCJ 29 . SING C1' H1' no N 29 . 34277 TCJ 30 . SING C6 H6 no N 30 . 34277 TCJ 31 . SING C7 H73 no N 31 . 34277 TCJ 32 . SING C7 H71 no N 32 . 34277 TCJ 33 . SING C7 H72 no N 33 . 34277 TCJ 34 . SING N4 H41 no N 34 . 34277 TCJ 35 . SING N4 H42 no N 35 . 34277 TCJ 36 . SING C2' H2' no N 36 . 34277 TCJ 37 . SING C2' H2'' no N 37 . 34277 TCJ 38 . SING C7' H7' no N 38 . 34277 TCJ 39 . SING C7' H7'' no N 39 . 34277 TCJ 40 . SING C6' H6' no N 40 . 34277 TCJ 41 . SING C8' H8' no N 41 . 34277 TCJ 42 . SING C8' H8'' no N 42 . 34277 TCJ 43 . SING O3' H3T no N 43 . 34277 TCJ 44 . SING P OP3 no N 44 . 34277 TCJ 45 . SING OP3 H1 no N 45 . 34277 TCJ stop_ save_ save_chem_comp_TCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TCY _Chem_comp.Entry_ID 34277 _Chem_comp.ID TCY _Chem_comp.Provenance PDB _Chem_comp.Name ; (2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate ; _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code TCY _Chem_comp.PDB_code TCY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code TCY _Chem_comp.Number_atoms_all 41 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C13H16N5O6P/c14-9-8-10(16-4-15-9)18(5-17-8)7-3-12(19)1-6-2-13(6,11(12)23-7)24-25(20,21)22/h4-7,11,19H,1-3H2,(H2,14,15,16)(H2,20,21,22)/t6-,7-,11+,12+,13-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H16 N5 O6 P' _Chem_comp.Formula_weight 369.270 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2RF3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C13H16N5O6P/c14-9-8-10(16-4-15-9)18(5-17-8)7-3-12(19)1-6-2-13(6,11(12)23-7)24-25(20,21)22/h4-7,11,19H,1-3H2,(H2,14,15,16)(H2,20,21,22)/t6-,7-,11+,12+,13-/m1/s1 ; InChI InChI 1.03 34277 TCY JGNCWNRBYLPXHE-CZUHXBHISA-N InChIKey InChI 1.03 34277 TCY Nc1ncnc2n(cnc12)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O[P](O)(O)=O)[C@H]4O3 SMILES_CANONICAL CACTVS 3.341 34277 TCY Nc1ncnc2n(cnc12)[CH]3C[C]4(O)C[CH]5C[C]5(O[P](O)(O)=O)[CH]4O3 SMILES CACTVS 3.341 34277 TCY O=P(O)(O)OC54CC5CC3(O)C4OC(n1c2ncnc(N)c2nc1)C3 SMILES ACDLabs 10.04 34277 TCY c1nc(c2c(n1)n(cn2)C3CC4(CC5CC5(C4O3)OP(=O)(O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34277 TCY c1nc(c2c(n1)n(cn2)[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)OP(=O)(O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34277 TCY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate ; 'SYSTEMATIC NAME' ACDLabs 10.04 34277 TCY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . 1.670 . 7.450 . 40.323 . 4.509 -1.165 -1.336 1 . 34277 TCY O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 0.388 . 9.126 . 39.040 . 2.140 -1.921 -0.904 2 . 34277 TCY P P P P . P . . N 0 . . . 1 no no . . . . 0.917 . 7.721 . 38.951 . 3.441 -1.671 -0.243 3 . 34277 TCY O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . -0.010 . 6.563 . 38.680 . 3.969 -3.033 0.433 4 . 34277 TCY C8' C8' C8' C8' . C . . N 0 . . . 1 no no . . . . 1.517 . 9.183 . 36.027 . 3.508 1.994 0.997 5 . 34277 TCY O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 2.101 . 7.640 . 37.868 . 3.259 -0.544 0.891 6 . 34277 TCY C5' C5' C5' C5' . C . . R 0 . . . 1 no no . . . . 2.504 . 8.797 . 37.113 . 2.704 0.746 0.625 7 . 34277 TCY C6' C6' C6' C6' . C . . S 0 . . . 1 no no . . . . 2.873 . 8.598 . 35.663 . 2.233 1.657 1.770 8 . 34277 TCY C4' C4' C4' C4' . C . . S 0 . . . 1 no no . . . . 3.291 . 9.894 . 37.760 . 1.689 0.853 -0.527 9 . 34277 TCY C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 4.068 . 10.470 . 36.588 . 0.974 2.219 -0.290 10 . 34277 TCY C7' C7' C7' C7' . C . . N 0 . . . 1 no no . . . . 4.107 . 9.462 . 35.431 . 0.905 2.291 1.312 11 . 34277 TCY O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 3.481 . 11.741 . 36.273 . 1.637 3.329 -0.897 12 . 34277 TCY C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 5.470 . 10.648 . 37.130 . -0.445 1.951 -0.837 13 . 34277 TCY C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 5.593 . 9.676 . 38.265 . -0.565 0.417 -0.876 14 . 34277 TCY O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 4.259 . 9.421 . 38.694 . 0.648 -0.122 -0.328 15 . 34277 TCY N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 6.264 . 8.406 . 37.912 . -1.709 -0.014 -0.069 16 . 34277 TCY C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 7.577 . 8.259 . 37.766 . -3.014 -0.088 -0.486 17 . 34277 TCY N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 8.619 . 9.140 . 37.810 . -3.652 0.167 -1.624 18 . 34277 TCY C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 9.863 . 8.701 . 37.611 . -4.953 -0.007 -1.718 19 . 34277 TCY N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 10.115 . 7.403 . 37.378 . -5.685 -0.438 -0.707 20 . 34277 TCY C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 9.125 . 6.498 . 37.324 . -5.136 -0.719 0.470 21 . 34277 TCY N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 9.415 . 5.206 . 37.089 . -5.911 -1.168 1.524 22 . 34277 TCY C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 7.816 . 6.916 . 37.513 . -3.749 -0.548 0.620 23 . 34277 TCY N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 6.628 . 6.276 . 37.533 . -2.871 -0.728 1.635 24 . 34277 TCY C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 5.683 . 7.207 . 37.788 . -1.673 -0.420 1.231 25 . 34277 TCY H8' H8' H8' H8' . H . . N 0 . . . 1 no no . . . . 0.497 . 8.830 . 35.818 . 4.460 1.845 1.508 26 . 34277 TCY H8'A H8'A H8'A H8'A . H . . N 0 . . . 0 no no . . . . 0.942 . 10.082 . 35.759 . 3.472 2.839 0.310 27 . 34277 TCY H6' H6' H6' H6' . H . . N 0 . . . 1 no no . . . . 3.106 . 7.825 . 34.916 . 2.311 1.339 2.809 28 . 34277 TCY H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 2.627 . 10.579 . 38.308 . 2.158 0.786 -1.509 29 . 34277 TCY H7' H7' H7' H7' . H . . N 0 . . . 1 no no . . . . 5.028 . 8.861 . 35.452 . 0.060 1.720 1.696 30 . 34277 TCY H7'A H7'A H7'A H7'A . H . . N 0 . . . 0 no no . . . . 4.104 . 9.949 . 34.445 . 0.846 3.328 1.643 31 . 34277 TCY HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 3.351 . 12.237 . 37.073 . 1.196 4.178 -0.752 32 . 34277 TCY H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 6.218 . 10.436 . 36.352 . -1.196 2.374 -0.169 33 . 34277 TCY H2'A H2'A H2'A H2'A . H . . N 0 . . . 0 no no . . . . 5.647 . 11.682 . 37.462 . -0.550 2.366 -1.839 34 . 34277 TCY H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 6.230 . 10.115 . 39.047 . -0.687 0.081 -1.905 35 . 34277 TCY H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 10.683 . 9.403 . 37.638 . -5.440 0.210 -2.657 36 . 34277 TCY HN6 HN6 HN6 HN6 . H . . N 0 . . . 1 no no . . . . 9.487 . 5.054 . 36.103 . -6.868 -1.282 1.409 37 . 34277 TCY HN6A HN6A HN6A HN6A . H . . N 0 . . . 0 no no . . . . 10.284 . 4.975 . 37.526 . -5.499 -1.370 2.379 38 . 34277 TCY H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 4.624 . 7.014 . 37.878 . -0.781 -0.477 1.838 39 . 34277 TCY HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no no . . . . 2.605 . 7.396 . 40.166 . 5.386 -0.981 -0.973 40 . 34277 TCY HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . -0.205 . 6.524 . 37.751 . 4.102 -3.758 -0.193 41 . 34277 TCY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O3P P no N 1 . 34277 TCY 2 . DOUB O1P P no N 2 . 34277 TCY 3 . SING P O2P no N 3 . 34277 TCY 4 . SING P O5' no N 4 . 34277 TCY 5 . SING C8' C5' no N 5 . 34277 TCY 6 . SING C8' C6' no N 6 . 34277 TCY 7 . SING O5' C5' no N 7 . 34277 TCY 8 . SING C5' C6' no N 8 . 34277 TCY 9 . SING C5' C4' no N 9 . 34277 TCY 10 . SING C6' C7' no N 10 . 34277 TCY 11 . SING C4' C3' no N 11 . 34277 TCY 12 . SING C4' O4' no N 12 . 34277 TCY 13 . SING C3' C7' no N 13 . 34277 TCY 14 . SING C3' O3' no N 14 . 34277 TCY 15 . SING C3' C2' no N 15 . 34277 TCY 16 . SING C2' C1' no N 16 . 34277 TCY 17 . SING C1' O4' no N 17 . 34277 TCY 18 . SING C1' N9 no N 18 . 34277 TCY 19 . SING N9 C4 yes N 19 . 34277 TCY 20 . SING N9 C8 yes N 20 . 34277 TCY 21 . DOUB C4 N3 yes N 21 . 34277 TCY 22 . SING C4 C5 yes N 22 . 34277 TCY 23 . SING N3 C2 yes N 23 . 34277 TCY 24 . DOUB C2 N1 yes N 24 . 34277 TCY 25 . SING N1 C6 yes N 25 . 34277 TCY 26 . SING C6 N6 no N 26 . 34277 TCY 27 . DOUB C6 C5 yes N 27 . 34277 TCY 28 . SING C5 N7 yes N 28 . 34277 TCY 29 . DOUB N7 C8 yes N 29 . 34277 TCY 30 . SING C8' H8' no N 30 . 34277 TCY 31 . SING C8' H8'A no N 31 . 34277 TCY 32 . SING C6' H6' no N 32 . 34277 TCY 33 . SING C4' H4' no N 33 . 34277 TCY 34 . SING C7' H7' no N 34 . 34277 TCY 35 . SING C7' H7'A no N 35 . 34277 TCY 36 . SING O3' HO3' no N 36 . 34277 TCY 37 . SING C2' H2' no N 37 . 34277 TCY 38 . SING C2' H2'A no N 38 . 34277 TCY 39 . SING C1' H1' no N 39 . 34277 TCY 40 . SING C2 H2 no N 40 . 34277 TCY 41 . SING N6 HN6 no N 41 . 34277 TCY 42 . SING N6 HN6A no N 42 . 34277 TCY 43 . SING C8 H8 no N 43 . 34277 TCY 44 . SING O3P HO3P no N 44 . 34277 TCY 45 . SING O2P HO2P no N 45 . 34277 TCY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34277 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM tc-DNA/tc-DNA, 50 mM NaCl, 10 mM NaH2PO4, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 tc-DNA/tc-DNA 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34277 1 2 tc-DNA/tc-DNA 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM . . . . 34277 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34277 1 4 NaH2PO4 'natural abundance' . . . . . . 10 . . mM . . . . 34277 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34277 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM tc-DNA/tc-DNA, 50 mM NaCl, 10 mM NaH2PO4, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 tc-DNA/tc-DNA 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34277 2 2 tc-DNA/tc-DNA 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM . . . . 34277 2 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34277 2 4 NaH2PO4 'natural abundance' . . . . . . 10 . . mM . . . . 34277 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34277 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM tc-DNA/tc-DNA, 50 mM NaCl, 10 mM NaH2PO4, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 tc-DNA/tc-DNA 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34277 3 2 tc-DNA/tc-DNA 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM . . . . 34277 3 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34277 3 4 NaH2PO4 'natural abundance' . . . . . . 10 . . mM . . . . 34277 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34277 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 34277 1 pH 7.05 . pH 34277 1 pressure 1 . atm 34277 1 temperature 298 . K 34277 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34277 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 34277 2 pH 7.05 . pH 34277 2 pressure 1 . atm 34277 2 temperature 283 . K 34277 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 34277 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 34277 3 pH 7.05 . pH 34277 3 pressure 1 . atm 34277 3 temperature 283 . K 34277 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34277 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34277 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34277 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34277 _Software.ID 2 _Software.Type . _Software.Name GROMOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'van Gunsteren and Berendsen' . . 34277 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34277 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34277 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34277 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34277 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34277 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34277 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34277 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34277 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34277 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceII . 700 . . . 34277 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34277 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34277 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34277 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34277 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34277 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34277 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34277 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34277 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34277 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34277 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34277 1 2 '2D DQF-COSY' . . . 34277 1 3 '2D 1H-1H TOCSY' . . . 34277 1 4 '2D 1H-13C HSQC' . . . 34277 1 5 '2D 1H-1H NOESY' . . . 34277 1 6 '2D 1H-1H NOESY' . . . 34277 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 TCJ H1' H 1 6.250 0.001 . 1 . . . . A 1 TCJ H1' . 34277 1 2 . 1 1 1 1 TCJ H2' H 1 3.005 0.001 . 1 . . . . A 1 TCJ H2' . 34277 1 3 . 1 1 1 1 TCJ H2'' H 1 3.343 0.001 . 1 . . . . A 1 TCJ H2'' . 34277 1 4 . 1 1 1 1 TCJ H4' H 1 4.848 0.001 . 1 . . . . A 1 TCJ H4' . 34277 1 5 . 1 1 1 1 TCJ H6 H 1 8.124 0.000 . 1 . . . . A 1 TCJ H6 . 34277 1 6 . 1 1 1 1 TCJ H6' H 1 1.947 0.000 . 1 . . . . A 1 TCJ H6' . 34277 1 7 . 1 1 1 1 TCJ H7' H 1 2.148 0.002 . 1 . . . . A 1 TCJ H7' . 34277 1 8 . 1 1 1 1 TCJ H7'' H 1 2.564 0.001 . 1 . . . . A 1 TCJ H7'' . 34277 1 9 . 1 1 1 1 TCJ H8' H 1 1.202 0.000 . 1 . . . . A 1 TCJ H8' . 34277 1 10 . 1 1 1 1 TCJ H8'' H 1 1.847 0.001 . 1 . . . . A 1 TCJ H8'' . 34277 1 11 . 1 1 2 2 EAN H1' H 1 6.169 0.002 . 1 . . . . A 2 EAN H1' . 34277 1 12 . 1 1 2 2 EAN H2' H 1 3.383 0.000 . 1 . . . . A 2 EAN H2' . 34277 1 13 . 1 1 2 2 EAN H2'' H 1 3.347 0.002 . 1 . . . . A 2 EAN H2'' . 34277 1 14 . 1 1 2 2 EAN H6 H 1 7.759 0.033 . 1 . . . . A 2 EAN H6 . 34277 1 15 . 1 1 2 2 EAN H7' H 1 2.026 0.004 . 1 . . . . A 2 EAN H7' . 34277 1 16 . 1 1 2 2 EAN H7'' H 1 2.771 0.001 . 1 . . . . A 2 EAN H7'' . 34277 1 17 . 1 1 2 2 EAN H71 H 1 1.849 0.000 . 1 . . . . A 2 EAN H71 . 34277 1 18 . 1 1 2 2 EAN H72 H 1 1.849 0.000 . 1 . . . . A 2 EAN H72 . 34277 1 19 . 1 1 2 2 EAN H73 H 1 1.849 0.000 . 1 . . . . A 2 EAN H73 . 34277 1 20 . 1 1 3 3 TCJ H1' H 1 6.015 0.002 . 1 . . . . A 3 TCJ H1' . 34277 1 21 . 1 1 3 3 TCJ H2' H 1 3.118 0.000 . 1 . . . . A 3 TCJ H2' . 34277 1 22 . 1 1 3 3 TCJ H2'' H 1 3.285 0.001 . 1 . . . . A 3 TCJ H2'' . 34277 1 23 . 1 1 3 3 TCJ H6 H 1 7.648 0.003 . 1 . . . . A 3 TCJ H6 . 34277 1 24 . 1 1 3 3 TCJ H7' H 1 2.069 0.004 . 1 . . . . A 3 TCJ H7' . 34277 1 25 . 1 1 3 3 TCJ H7'' H 1 2.652 0.003 . 1 . . . . A 3 TCJ H7'' . 34277 1 26 . 1 1 3 3 TCJ H41 H 1 8.901 0.002 . 1 . . . . A 3 TCJ H41 . 34277 1 27 . 1 1 3 3 TCJ H42 H 1 6.744 0.007 . 1 . . . . A 3 TCJ H42 . 34277 1 28 . 1 1 3 3 TCJ H71 H 1 1.937 0.001 . 1 . . . . A 3 TCJ H71 . 34277 1 29 . 1 1 3 3 TCJ H72 H 1 1.937 0.001 . 1 . . . . A 3 TCJ H72 . 34277 1 30 . 1 1 3 3 TCJ H73 H 1 1.937 0.001 . 1 . . . . A 3 TCJ H73 . 34277 1 31 . 1 1 4 4 F4Q H1 H 1 12.887 0.001 . 1 . . . . A 4 F4Q H1 . 34277 1 32 . 1 1 4 4 F4Q H1' H 1 6.214 0.001 . 1 . . . . A 4 F4Q H1' . 34277 1 33 . 1 1 4 4 F4Q H2' H 1 3.273 0.002 . 1 . . . . A 4 F4Q H2' . 34277 1 34 . 1 1 4 4 F4Q H2'' H 1 3.345 0.000 . 1 . . . . A 4 F4Q H2'' . 34277 1 35 . 1 1 4 4 F4Q H7' H 1 1.617 0.002 . 1 . . . . A 4 F4Q H7' . 34277 1 36 . 1 1 4 4 F4Q H7'' H 1 2.557 0.001 . 1 . . . . A 4 F4Q H7'' . 34277 1 37 . 1 1 4 4 F4Q H8 H 1 7.735 0.001 . 1 . . . . A 4 F4Q H8 . 34277 1 38 . 1 1 5 5 F4Q H1 H 1 13.274 0.002 . 1 . . . . A 5 F4Q H1 . 34277 1 39 . 1 1 5 5 F4Q H1' H 1 6.380 0.001 . 1 . . . . A 5 F4Q H1' . 34277 1 40 . 1 1 5 5 F4Q H2' H 1 3.308 0.001 . 1 . . . . A 5 F4Q H2' . 34277 1 41 . 1 1 5 5 F4Q H2'' H 1 3.344 0.001 . 1 . . . . A 5 F4Q H2'' . 34277 1 42 . 1 1 5 5 F4Q H7' H 1 1.564 0.001 . 1 . . . . A 5 F4Q H7' . 34277 1 43 . 1 1 5 5 F4Q H7'' H 1 2.733 0.002 . 1 . . . . A 5 F4Q H7'' . 34277 1 44 . 1 1 5 5 F4Q H8 H 1 7.452 0.001 . 1 . . . . A 5 F4Q H8 . 34277 1 45 . 1 1 6 6 TCJ H1' H 1 6.055 0.001 . 1 . . . . A 6 TCJ H1' . 34277 1 46 . 1 1 6 6 TCJ H2' H 1 3.047 0.001 . 1 . . . . A 6 TCJ H2' . 34277 1 47 . 1 1 6 6 TCJ H2'' H 1 3.304 0.001 . 1 . . . . A 6 TCJ H2'' . 34277 1 48 . 1 1 6 6 TCJ H4' H 1 4.856 0.001 . 1 . . . . A 6 TCJ H4' . 34277 1 49 . 1 1 6 6 TCJ H6 H 1 7.347 0.001 . 1 . . . . A 6 TCJ H6 . 34277 1 50 . 1 1 6 6 TCJ H7' H 1 1.900 0.001 . 1 . . . . A 6 TCJ H7' . 34277 1 51 . 1 1 6 6 TCJ H7'' H 1 2.740 0.000 . 1 . . . . A 6 TCJ H7'' . 34277 1 52 . 1 1 6 6 TCJ H41 H 1 8.904 0.001 . 1 . . . . A 6 TCJ H41 . 34277 1 53 . 1 1 6 6 TCJ H42 H 1 6.767 0.000 . 1 . . . . A 6 TCJ H42 . 34277 1 54 . 1 1 6 6 TCJ H71 H 1 1.572 0.002 . 1 . . . . A 6 TCJ H71 . 34277 1 55 . 1 1 6 6 TCJ H72 H 1 1.572 0.002 . 1 . . . . A 6 TCJ H72 . 34277 1 56 . 1 1 6 6 TCJ H73 H 1 1.572 0.002 . 1 . . . . A 6 TCJ H73 . 34277 1 57 . 1 1 7 7 EAN H1' H 1 6.098 0.001 . 1 . . . . A 7 EAN H1' . 34277 1 58 . 1 1 7 7 EAN H2' H 1 3.152 0.003 . 1 . . . . A 7 EAN H2' . 34277 1 59 . 1 1 7 7 EAN H2'' H 1 3.364 0.003 . 1 . . . . A 7 EAN H2'' . 34277 1 60 . 1 1 7 7 EAN H3 H 1 14.404 0.001 . 1 . . . . A 7 EAN H3 . 34277 1 61 . 1 1 7 7 EAN H4' H 1 4.876 0.001 . 1 . . . . A 7 EAN H4' . 34277 1 62 . 1 1 7 7 EAN H6 H 1 7.641 0.001 . 1 . . . . A 7 EAN H6 . 34277 1 63 . 1 1 7 7 EAN H7' H 1 1.984 0.000 . 1 . . . . A 7 EAN H7' . 34277 1 64 . 1 1 7 7 EAN H7'' H 1 2.814 0.004 . 1 . . . . A 7 EAN H7'' . 34277 1 65 . 1 1 7 7 EAN H8' H 1 1.349 0.001 . 1 . . . . A 7 EAN H8' . 34277 1 66 . 1 1 7 7 EAN H8'' H 1 2.012 0.000 . 1 . . . . A 7 EAN H8'' . 34277 1 67 . 1 1 7 7 EAN H71 H 1 1.732 0.000 . 1 . . . . A 7 EAN H71 . 34277 1 68 . 1 1 7 7 EAN H72 H 1 1.732 0.000 . 1 . . . . A 7 EAN H72 . 34277 1 69 . 1 1 7 7 EAN H73 H 1 1.732 0.000 . 1 . . . . A 7 EAN H73 . 34277 1 70 . 1 1 8 8 EAN H1' H 1 6.020 0.001 . 1 . . . . A 8 EAN H1' . 34277 1 71 . 1 1 8 8 EAN H2' H 1 2.925 0.001 . 1 . . . . A 8 EAN H2' . 34277 1 72 . 1 1 8 8 EAN H2'' H 1 3.374 0.001 . 1 . . . . A 8 EAN H2'' . 34277 1 73 . 1 1 8 8 EAN H3 H 1 13.577 0.002 . 1 . . . . A 8 EAN H3 . 34277 1 74 . 1 1 8 8 EAN H6 H 1 7.723 0.001 . 1 . . . . A 8 EAN H6 . 34277 1 75 . 1 1 8 8 EAN H7' H 1 2.124 0.001 . 1 . . . . A 8 EAN H7' . 34277 1 76 . 1 1 8 8 EAN H7'' H 1 2.740 0.001 . 1 . . . . A 8 EAN H7'' . 34277 1 77 . 1 1 8 8 EAN H71 H 1 1.893 0.003 . 1 . . . . A 8 EAN H71 . 34277 1 78 . 1 1 8 8 EAN H72 H 1 1.893 0.003 . 1 . . . . A 8 EAN H72 . 34277 1 79 . 1 1 8 8 EAN H73 H 1 1.893 0.003 . 1 . . . . A 8 EAN H73 . 34277 1 80 . 1 1 9 9 TCY H1' H 1 6.572 0.001 . 1 . . . . A 9 TCY H1' . 34277 1 81 . 1 1 9 9 TCY H2 H 1 7.372 0.001 . 1 . . . . A 9 TCY H2 . 34277 1 82 . 1 1 9 9 TCY H2' H 1 3.285 0.003 . 1 . . . . A 9 TCY H2' . 34277 1 83 . 1 1 9 9 TCY H2'A H 1 3.461 0.001 . 1 . . . . A 9 TCY H2'A . 34277 1 84 . 1 1 9 9 TCY H7' H 1 1.607 0.000 . 1 . . . . A 9 TCY H7' . 34277 1 85 . 1 1 9 9 TCY H7'A H 1 2.734 0.002 . 1 . . . . A 9 TCY H7'A . 34277 1 86 . 1 1 9 9 TCY H8 H 1 8.174 0.000 . 1 . . . . A 9 TCY H8 . 34277 1 87 . 1 1 10 10 TCJ H1' H 1 5.923 0.001 . 1 . . . . A 10 TCJ H1' . 34277 1 88 . 1 1 10 10 TCJ H2' H 1 2.443 0.001 . 1 . . . . A 10 TCJ H2' . 34277 1 89 . 1 1 10 10 TCJ H2'' H 1 2.802 0.003 . 1 . . . . A 10 TCJ H2'' . 34277 1 90 . 1 1 10 10 TCJ H4' H 1 4.724 0.001 . 1 . . . . A 10 TCJ H4' . 34277 1 91 . 1 1 10 10 TCJ H6 H 1 7.219 0.001 . 1 . . . . A 10 TCJ H6 . 34277 1 92 . 1 1 10 10 TCJ H7' H 1 2.442 0.001 . 1 . . . . A 10 TCJ H7' . 34277 1 93 . 1 1 10 10 TCJ H7'' H 1 2.797 0.000 . 1 . . . . A 10 TCJ H7'' . 34277 1 94 . 1 1 10 10 TCJ H71 H 1 1.506 0.000 . 1 . . . . A 10 TCJ H71 . 34277 1 95 . 1 1 10 10 TCJ H72 H 1 1.506 0.000 . 1 . . . . A 10 TCJ H72 . 34277 1 96 . 1 1 10 10 TCJ H73 H 1 1.506 0.000 . 1 . . . . A 10 TCJ H73 . 34277 1 97 . 2 2 1 1 F4Q H1' H 1 6.465 0.001 . 1 . . . . B 11 F4Q H1' . 34277 1 98 . 2 2 1 1 F4Q H2' H 1 3.305 0.001 . 1 . . . . B 11 F4Q H2' . 34277 1 99 . 2 2 1 1 F4Q H2'' H 1 3.414 0.001 . 1 . . . . B 11 F4Q H2'' . 34277 1 100 . 2 2 1 1 F4Q H4' H 1 4.927 0.000 . 1 . . . . B 11 F4Q H4' . 34277 1 101 . 2 2 1 1 F4Q 6H' H 1 1.906 0.000 . 1 . . . . B 11 F4Q 6H' . 34277 1 102 . 2 2 1 1 F4Q H6' H 1 1.906 0.001 . 1 . . . . B 11 F4Q H6' . 34277 1 103 . 2 2 1 1 F4Q H7' H 1 1.754 0.003 . 1 . . . . B 11 F4Q H7' . 34277 1 104 . 2 2 1 1 F4Q H7'' H 1 2.530 0.002 . 1 . . . . B 11 F4Q H7'' . 34277 1 105 . 2 2 1 1 F4Q H8 H 1 8.366 0.001 . 1 . . . . B 11 F4Q H8 . 34277 1 106 . 2 2 1 1 F4Q H8' H 1 1.158 0.002 . 1 . . . . B 11 F4Q H8' . 34277 1 107 . 2 2 1 1 F4Q H8'' H 1 1.684 0.002 . 1 . . . . B 11 F4Q H8'' . 34277 1 108 . 2 2 2 2 EAN H1' H 1 6.202 0.001 . 1 . . . . B 12 EAN H1' . 34277 1 109 . 2 2 2 2 EAN H2' H 1 3.497 0.001 . 1 . . . . B 12 EAN H2' . 34277 1 110 . 2 2 2 2 EAN H2'' H 1 3.412 0.001 . 1 . . . . B 12 EAN H2'' . 34277 1 111 . 2 2 2 2 EAN H3 H 1 13.422 0.004 . 1 . . . . B 12 EAN H3 . 34277 1 112 . 2 2 2 2 EAN H6 H 1 7.597 0.001 . 1 . . . . B 12 EAN H6 . 34277 1 113 . 2 2 2 2 EAN H7' H 1 2.152 0.001 . 1 . . . . B 12 EAN H7' . 34277 1 114 . 2 2 2 2 EAN H7'' H 1 2.695 0.001 . 1 . . . . B 12 EAN H7'' . 34277 1 115 . 2 2 2 2 EAN H71 H 1 1.687 0.000 . 1 . . . . B 12 EAN H71 . 34277 1 116 . 2 2 2 2 EAN H72 H 1 1.687 0.000 . 1 . . . . B 12 EAN H72 . 34277 1 117 . 2 2 2 2 EAN H73 H 1 1.687 0.000 . 1 . . . . B 12 EAN H73 . 34277 1 118 . 2 2 3 3 TCY H1' H 1 6.535 0.001 . 1 . . . . B 13 TCY H1' . 34277 1 119 . 2 2 3 3 TCY H2 H 1 6.286 0.000 . 1 . . . . B 13 TCY H2 . 34277 1 120 . 2 2 3 3 TCY H2' H 1 3.382 0.001 . 1 . . . . B 13 TCY H2' . 34277 1 121 . 2 2 3 3 TCY H2'A H 1 3.568 0.002 . 1 . . . . B 13 TCY H2'A . 34277 1 122 . 2 2 3 3 TCY H7' H 1 1.759 0.003 . 1 . . . . B 13 TCY H7' . 34277 1 123 . 2 2 3 3 TCY H7'A H 1 2.656 0.001 . 1 . . . . B 13 TCY H7'A . 34277 1 124 . 2 2 3 3 TCY H8 H 1 8.323 0.000 . 1 . . . . B 13 TCY H8 . 34277 1 125 . 2 2 4 4 TCY H1' H 1 6.472 0.003 . 1 . . . . B 14 TCY H1' . 34277 1 126 . 2 2 4 4 TCY H2 H 1 7.401 0.001 . 1 . . . . B 14 TCY H2 . 34277 1 127 . 2 2 4 4 TCY H2' H 1 3.408 0.001 . 1 . . . . B 14 TCY H2' . 34277 1 128 . 2 2 4 4 TCY H2'A H 1 3.471 0.004 . 1 . . . . B 14 TCY H2'A . 34277 1 129 . 2 2 4 4 TCY H7' H 1 1.665 0.000 . 1 . . . . B 14 TCY H7' . 34277 1 130 . 2 2 4 4 TCY H7'A H 1 2.569 0.004 . 1 . . . . B 14 TCY H7'A . 34277 1 131 . 2 2 4 4 TCY H8 H 1 7.874 0.001 . 1 . . . . B 14 TCY H8 . 34277 1 132 . 2 2 5 5 F4Q H1 H 1 13.435 0.005 . 1 . . . . B 15 F4Q H1 . 34277 1 133 . 2 2 5 5 F4Q H1' H 1 6.339 0.001 . 1 . . . . B 15 F4Q H1' . 34277 1 134 . 2 2 5 5 F4Q H2' H 1 3.292 0.001 . 1 . . . . B 15 F4Q H2' . 34277 1 135 . 2 2 5 5 F4Q H2'' H 1 3.351 0.000 . 1 . . . . B 15 F4Q H2'' . 34277 1 136 . 2 2 5 5 F4Q H7' H 1 1.607 0.000 . 1 . . . . B 15 F4Q H7' . 34277 1 137 . 2 2 5 5 F4Q H7'' H 1 2.772 0.001 . 1 . . . . B 15 F4Q H7'' . 34277 1 138 . 2 2 5 5 F4Q H8 H 1 7.385 0.001 . 1 . . . . B 15 F4Q H8 . 34277 1 139 . 2 2 6 6 TCJ H1' H 1 6.050 0.002 . 1 . . . . B 16 TCJ H1' . 34277 1 140 . 2 2 6 6 TCJ H2' H 1 2.961 0.000 . 1 . . . . B 16 TCJ H2' . 34277 1 141 . 2 2 6 6 TCJ H2'' H 1 3.299 0.001 . 1 . . . . B 16 TCJ H2'' . 34277 1 142 . 2 2 6 6 TCJ H4' H 1 4.854 0.002 . 1 . . . . B 16 TCJ H4' . 34277 1 143 . 2 2 6 6 TCJ H6 H 1 7.312 0.001 . 1 . . . . B 16 TCJ H6 . 34277 1 144 . 2 2 6 6 TCJ H7' H 1 1.935 0.003 . 1 . . . . B 16 TCJ H7' . 34277 1 145 . 2 2 6 6 TCJ H7'' H 1 2.745 0.004 . 1 . . . . B 16 TCJ H7'' . 34277 1 146 . 2 2 6 6 TCJ H41 H 1 8.893 0.000 . 1 . . . . B 16 TCJ H41 . 34277 1 147 . 2 2 6 6 TCJ H42 H 1 6.753 0.000 . 1 . . . . B 16 TCJ H42 . 34277 1 148 . 2 2 6 6 TCJ H71 H 1 1.513 0.001 . 1 . . . . B 16 TCJ H71 . 34277 1 149 . 2 2 6 6 TCJ H72 H 1 1.513 0.001 . 1 . . . . B 16 TCJ H72 . 34277 1 150 . 2 2 6 6 TCJ H73 H 1 1.513 0.001 . 1 . . . . B 16 TCJ H73 . 34277 1 151 . 2 2 7 7 TCJ H1' H 1 5.993 0.001 . 1 . . . . B 17 TCJ H1' . 34277 1 152 . 2 2 7 7 TCJ H2' H 1 3.136 0.001 . 1 . . . . B 17 TCJ H2' . 34277 1 153 . 2 2 7 7 TCJ H2'' H 1 3.299 0.001 . 1 . . . . B 17 TCJ H2'' . 34277 1 154 . 2 2 7 7 TCJ H4' H 1 4.864 0.000 . 1 . . . . B 17 TCJ H4' . 34277 1 155 . 2 2 7 7 TCJ H6 H 1 7.579 0.001 . 1 . . . . B 17 TCJ H6 . 34277 1 156 . 2 2 7 7 TCJ H7' H 1 2.083 0.001 . 1 . . . . B 17 TCJ H7' . 34277 1 157 . 2 2 7 7 TCJ H7'' H 1 2.645 0.002 . 1 . . . . B 17 TCJ H7'' . 34277 1 158 . 2 2 7 7 TCJ H41 H 1 8.891 0.000 . 1 . . . . B 17 TCJ H41 . 34277 1 159 . 2 2 7 7 TCJ H42 H 1 6.684 0.003 . 1 . . . . B 17 TCJ H42 . 34277 1 160 . 2 2 7 7 TCJ H71 H 1 1.751 0.001 . 1 . . . . B 17 TCJ H71 . 34277 1 161 . 2 2 7 7 TCJ H72 H 1 1.751 0.001 . 1 . . . . B 17 TCJ H72 . 34277 1 162 . 2 2 7 7 TCJ H73 H 1 1.751 0.001 . 1 . . . . B 17 TCJ H73 . 34277 1 163 . 2 2 8 8 F4Q H1 H 1 12.552 0.003 . 1 . . . . B 18 F4Q H1 . 34277 1 164 . 2 2 8 8 F4Q H1' H 1 6.288 0.001 . 1 . . . . B 18 F4Q H1' . 34277 1 165 . 2 2 8 8 F4Q H2' H 1 3.231 0.001 . 1 . . . . B 18 F4Q H2' . 34277 1 166 . 2 2 8 8 F4Q H2'' H 1 3.418 0.001 . 1 . . . . B 18 F4Q H2'' . 34277 1 167 . 2 2 8 8 F4Q H7' H 1 1.759 0.001 . 1 . . . . B 18 F4Q H7' . 34277 1 168 . 2 2 8 8 F4Q H7'' H 1 2.640 0.003 . 1 . . . . B 18 F4Q H7'' . 34277 1 169 . 2 2 8 8 F4Q H8 H 1 7.837 0.000 . 1 . . . . B 18 F4Q H8 . 34277 1 170 . 2 2 8 8 F4Q H21 H 1 7.635 0.000 . 1 . . . . B 18 F4Q H21 . 34277 1 171 . 2 2 9 9 TCY H1' H 1 6.603 0.001 . 1 . . . . B 19 TCY H1' . 34277 1 172 . 2 2 9 9 TCY H2 H 1 7.563 0.000 . 1 . . . . B 19 TCY H2 . 34277 1 173 . 2 2 9 9 TCY H2' H 1 3.425 0.000 . 1 . . . . B 19 TCY H2' . 34277 1 174 . 2 2 9 9 TCY H2'A H 1 3.501 0.002 . 1 . . . . B 19 TCY H2'A . 34277 1 175 . 2 2 9 9 TCY H6' H 1 1.860 0.003 . 1 . . . . B 19 TCY H6' . 34277 1 176 . 2 2 9 9 TCY H7' H 1 1.771 0.000 . 1 . . . . B 19 TCY H7' . 34277 1 177 . 2 2 9 9 TCY H7'A H 1 2.560 0.002 . 1 . . . . B 19 TCY H7'A . 34277 1 178 . 2 2 9 9 TCY H8 H 1 8.039 0.000 . 1 . . . . B 19 TCY H8 . 34277 1 179 . 2 2 9 9 TCY H8' H 1 1.245 0.000 . 1 . . . . B 19 TCY H8' . 34277 1 180 . 2 2 9 9 TCY H8'A H 1 1.862 0.000 . 1 . . . . B 19 TCY H8'A . 34277 1 181 . 2 2 9 9 TCY HN6 H 1 8.489 0.001 . 1 . . . . B 19 TCY HN6 . 34277 1 182 . 2 2 9 9 TCY HN6A H 1 6.484 0.000 . 1 . . . . B 19 TCY HN6A . 34277 1 183 . 2 2 10 10 F4Q H1' H 1 6.416 0.001 . 1 . . . . B 20 F4Q H1' . 34277 1 184 . 2 2 10 10 F4Q H2' H 1 2.917 0.002 . 1 . . . . B 20 F4Q H2' . 34277 1 185 . 2 2 10 10 F4Q H2'' H 1 2.938 0.001 . 1 . . . . B 20 F4Q H2'' . 34277 1 186 . 2 2 10 10 F4Q H4' H 1 4.820 0.000 . 1 . . . . B 20 F4Q H4' . 34277 1 187 . 2 2 10 10 F4Q H6' H 1 1.683 0.000 . 1 . . . . B 20 F4Q H6' . 34277 1 188 . 2 2 10 10 F4Q H8 H 1 7.675 0.001 . 1 . . . . B 20 F4Q H8 . 34277 1 189 . 2 2 10 10 F4Q H8' H 1 1.071 0.001 . 1 . . . . B 20 F4Q H8' . 34277 1 190 . 2 2 10 10 F4Q H8'' H 1 1.743 0.000 . 1 . . . . B 20 F4Q H8'' . 34277 1 stop_ save_