data_19226 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19226 _Entry.Title ; Structure of 2'F-RNA/2'F-ANA chimeric duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-07 _Entry.Accession_date 2013-05-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . 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.Entry_ID 1 Nerea Martin-Pintado . . . 19226 2 Glen Deleavey . . . 19226 3 Guillem Portella . . . 19226 4 Ramon Campos . . . 19226 5 Modesto Orozco . . . 19226 6 Masad Damha . . . 19226 7 Carlos Gonzalez . . . 19226 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19226 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 12-mer . 19226 '2'F-RNA/2'F-ANA chimeric duplex' . 19226 A-form . 19226 'Dickerson Drew dodecamer' . 19226 'Modified nucleotides' . 19226 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19226 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 1 19226 '1H chemical shifts' 99 19226 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 . . 2014-05-05 2013-05-06 update BMRB 'update entry citation' 19226 1 . . 2013-11-26 2013-05-06 original author 'original release' 19226 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19226 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24115468 _Citation.Full_citation . _Citation.Title 'Backbone FC(e)H...O Hydrogen Bonds in 2'F-Substituted Nucleic Acids.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 . _Citation.Page_last . _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Nerea Martin-Pintado . . . 19226 1 2 Glen Deleavey . F. . 19226 1 3 Guillem Portella . . . 19226 1 4 Ramon Campos-Olivas . . . 19226 1 5 Modesto Orozco . . . 19226 1 6 Masad Damha . J. . 19226 1 7 Carlos Gonzalez . . . 19226 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19226 _Assembly.ID 1 _Assembly.Name '2'F-RNA/2'F-ANA chimeric duplex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 '2'F-RNA/2'F-ANA chimeric, 1' 1 $DNA-RNA_(5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3') A . yes native no no . . . 19226 1 2 '2'F-RNA/2'F-ANA chimeric, 2' 1 $DNA-RNA_(5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3') B . yes native no no . . . 19226 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA-RNA_(5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA-RNA_(5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3') _Entity.Entry_ID 19226 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA-RNA_(5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type 'DNA/RNA hybrid' _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXXXXXXXXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1908.162 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; (CFZ)(GFZ)(CFZ)(GFZ) (AF2)(AF2)(TAF)(UFT) (CFL)(GF2)(CFL)(GF2) ; _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 . CFZ . 19226 1 2 . GF2 . 19226 1 3 . CFZ . 19226 1 4 . GF2 . 19226 1 5 . AF2 . 19226 1 6 . AF2 . 19226 1 7 . TAF . 19226 1 8 . UFT . 19226 1 9 . CFL . 19226 1 10 . GF2 . 19226 1 11 . CFL . 19226 1 12 . GF2 . 19226 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 . CFZ 1 1 19226 1 . GF2 2 2 19226 1 . CFZ 3 3 19226 1 . GF2 4 4 19226 1 . AF2 5 5 19226 1 . AF2 6 6 19226 1 . TAF 7 7 19226 1 . UFT 8 8 19226 1 . CFL 9 9 19226 1 . GF2 10 10 19226 1 . CFL 11 11 19226 1 . GF2 12 12 19226 1 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 19226 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA-RNA_(5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19226 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 19226 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA-RNA_(5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19226 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CFZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CFZ _Chem_comp.Entry_ID 19226 _Chem_comp.ID CFZ _Chem_comp.Provenance PDB _Chem_comp.Name '2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code CFZ _Chem_comp.PDB_code CFZ _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 . _Chem_comp.Three_letter_code CFZ _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/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 'C9 H13 F N3 O7 P' _Chem_comp.Formula_weight 325.188 _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 3AGV _Chem_comp.Processing_site PDBJ _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 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F SMILES 'OpenEye OEToolkits' 1.7.0 19226 CFZ C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19226 CFZ InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 InChI InChI 1.03 19226 CFZ KTAATIGPZHTGOP-XVFCMESISA-N InChIKey InChI 1.03 19226 CFZ NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2F SMILES_CANONICAL CACTVS 3.370 19226 CFZ NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F SMILES CACTVS 3.370 19226 CFZ O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(F)C2O SMILES ACDLabs 12.01 19226 CFZ 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 '2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 19226 CFZ '[(2R,3R,4R,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 19226 CFZ 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 P . P . . N 0 . . . 1 no no . . . . 33.646 . 15.023 . 24.064 . 4.176 1.031 0.067 1 . 19226 CFZ N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 33.918 . 9.728 . 23.714 . -2.467 0.031 0.464 2 . 19226 CFZ C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 33.873 . 8.458 . 23.133 . -2.544 0.708 -0.696 3 . 19226 CFZ O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 34.456 . 7.519 . 23.695 . -1.667 0.569 -1.532 4 . 19226 CFZ N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 33.199 . 8.285 . 21.974 . -3.563 1.528 -0.946 5 . 19226 CFZ C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 32.595 . 9.322 . 21.393 . -4.530 1.699 -0.054 6 . 19226 CFZ N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 31.932 . 9.101 . 20.256 . -5.578 2.548 -0.324 7 . 19226 CFZ C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 32.641 . 10.632 . 21.953 . -4.478 1.004 1.171 8 . 19226 CFZ C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 33.308 . 10.788 . 23.104 . -3.439 0.169 1.408 9 . 19226 CFZ C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 34.623 . 9.896 . 24.995 . -1.334 -0.865 0.710 10 . 19226 CFZ O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 34.400 . 16.152 . 24.668 . 4.620 2.004 1.270 11 . 19226 CFZ C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 36.139 . 9.933 . 24.848 . -1.311 -2.003 -0.334 12 . 19226 CFZ F2' F2' F2' F2' . F . . N 0 . . . 1 no no . . . . 36.798 . 9.427 . 25.992 . -1.886 -3.164 0.194 13 . 19226 CFZ O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 33.272 . 15.065 . 22.626 . 3.925 1.834 -1.150 14 . 19226 CFZ C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 36.390 . 11.427 . 24.671 . 0.192 -2.224 -0.616 15 . 19226 CFZ O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 37.746 . 11.809 . 24.905 . 0.579 -3.553 -0.259 16 . 19226 CFZ O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . 32.311 . 14.855 . 24.934 . 5.349 -0.033 -0.224 17 . 19226 CFZ C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 35.439 . 11.985 . 25.716 . 0.900 -1.193 0.291 18 . 19226 CFZ O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 34.254 . 11.152 . 25.557 . -0.086 -0.162 0.517 19 . 19226 CFZ C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 35.045 . 13.434 . 25.589 . 2.126 -0.614 -0.417 20 . 19226 CFZ O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 34.447 . 13.674 . 24.328 . 2.831 0.248 0.479 21 . 19226 CFZ HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 no no . . . . 31.900 . 8.180 . 19.867 . -5.612 3.025 -1.168 22 . 19226 CFZ HN4A HN4A HN4A HN4A . H . . N 0 . . . 0 no no . . . . 31.467 . 9.856 . 19.793 . -6.284 2.671 0.330 23 . 19226 CFZ H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 32.157 . 11.467 . 21.468 . -5.258 1.132 1.908 24 . 19226 CFZ H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 33.365 . 11.767 . 23.557 . -3.377 -0.375 2.339 25 . 19226 CFZ H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 34.343 . 9.034 . 25.618 . -1.387 -1.274 1.719 26 . 19226 CFZ HO1P HO1P HO1P HO1P . H . . N 0 . . . 0 no no . . . . 34.563 . 16.814 . 24.007 . 5.425 2.509 1.091 27 . 19226 CFZ H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 36.519 . 9.310 . 24.025 . -1.831 -1.699 -1.242 28 . 19226 CFZ H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 36.222 . 11.792 . 23.647 . 0.417 -2.030 -1.665 29 . 19226 CFZ HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 37.838 . 12.746 . 24.780 . 0.119 -4.243 -0.757 30 . 19226 CFZ HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no yes . . . . 31.558 . 14.817 . 24.356 . 5.566 -0.595 0.533 31 . 19226 CFZ H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 35.938 . 11.960 . 26.696 . 1.190 -1.654 1.235 32 . 19226 CFZ H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 34.326 . 13.684 . 26.383 . 2.782 -1.426 -0.731 33 . 19226 CFZ H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 no no . . . . 35.942 . 14.062 . 25.689 . 1.807 -0.046 -1.291 34 . 19226 CFZ 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 O2P P no N 1 . 19226 CFZ 2 . SING P O5' no N 2 . 19226 CFZ 3 . SING P O1P no N 3 . 19226 CFZ 4 . SING P O3P no N 4 . 19226 CFZ 5 . SING C6 N1 no N 5 . 19226 CFZ 6 . SING C2 N1 no N 6 . 19226 CFZ 7 . SING N1 C1' no N 7 . 19226 CFZ 8 . SING N3 C2 no N 8 . 19226 CFZ 9 . DOUB C2 O2 no N 9 . 19226 CFZ 10 . DOUB C4 N3 no N 10 . 19226 CFZ 11 . SING N4 C4 no N 11 . 19226 CFZ 12 . SING C4 C5 no N 12 . 19226 CFZ 13 . SING N4 HN4 no N 13 . 19226 CFZ 14 . SING N4 HN4A no N 14 . 19226 CFZ 15 . DOUB C5 C6 no N 15 . 19226 CFZ 16 . SING C5 H5 no N 16 . 19226 CFZ 17 . SING C6 H6 no N 17 . 19226 CFZ 18 . SING C2' C1' no N 18 . 19226 CFZ 19 . SING C1' O4' no N 19 . 19226 CFZ 20 . SING C1' H1' no N 20 . 19226 CFZ 21 . SING O1P HO1P no N 21 . 19226 CFZ 22 . SING C3' C2' no N 22 . 19226 CFZ 23 . SING C2' F2' no N 23 . 19226 CFZ 24 . SING C2' H2' no N 24 . 19226 CFZ 25 . SING C3' O3' no N 25 . 19226 CFZ 26 . SING C3' C4' no N 26 . 19226 CFZ 27 . SING C3' H3' no N 27 . 19226 CFZ 28 . SING O3' HO3' no N 28 . 19226 CFZ 29 . SING O3P HO3P no N 29 . 19226 CFZ 30 . SING O4' C4' no N 30 . 19226 CFZ 31 . SING C5' C4' no N 31 . 19226 CFZ 32 . SING C4' H4' no N 32 . 19226 CFZ 33 . SING O5' C5' no N 33 . 19226 CFZ 34 . SING C5' H5' no N 34 . 19226 CFZ 35 . SING C5' H5'A no N 35 . 19226 CFZ stop_ save_ save_chem_comp_GF2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GF2 _Chem_comp.Entry_ID 19226 _Chem_comp.ID GF2 _Chem_comp.Provenance PDB _Chem_comp.Name '2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code GF2 _Chem_comp.PDB_code GF2 _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 . _Chem_comp.Three_letter_code GF2 _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/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 'C10 H13 F N5 O7 P' _Chem_comp.Formula_weight 365.212 _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 2KWG _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 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 19226 GF2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19226 GF2 InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1 InChI InChI 1.03 19226 GF2 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F SMILES_CANONICAL CACTVS 3.370 19226 GF2 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.370 19226 GF2 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O SMILES ACDLabs 12.01 19226 GF2 ZTDPJNQLNRZPCT-DXTOWSMRSA-N InChIKey InChI 1.03 19226 GF2 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 '2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 19226 GF2 '[(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 19226 GF2 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 F F F F . F . . N 0 . . . 1 no no . . . . 7.796 . 6.027 . 31.627 . -1.141 -2.891 -0.423 1 . 19226 GF2 P P P P . P . . N 0 . . . 1 no no . . . . 1.839 . 9.212 . 31.145 . 5.130 0.916 0.312 2 . 19226 GF2 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 4.432 . 0.666 . 32.495 . -5.558 0.676 0.446 3 . 19226 GF2 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 5.640 . 1.262 . 32.636 . -4.923 -0.404 0.982 4 . 19226 GF2 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 6.684 . 0.481 . 32.716 . -5.652 -1.317 1.702 5 . 19226 GF2 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.844 . 2.577 . 32.662 . -3.632 -0.597 0.828 6 . 19226 GF2 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 4.686 . 3.295 . 32.544 . -2.881 0.266 0.134 7 . 19226 GF2 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 3.409 . 2.793 . 32.413 . -3.476 1.395 -0.441 8 . 19226 GF2 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 3.243 . 1.360 . 32.390 . -4.867 1.588 -0.272 9 . 19226 GF2 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 2.212 . 0.695 . 32.284 . -5.427 2.557 -0.756 10 . 19226 GF2 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 2.485 . 3.843 . 32.312 . -2.497 2.086 -1.076 11 . 19226 GF2 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 3.229 . 4.917 . 32.370 . -1.365 1.463 -0.928 12 . 19226 GF2 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 4.572 . 4.667 . 32.522 . -1.553 0.332 -0.187 13 . 19226 GF2 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 5.701 . 5.624 . 32.642 . -0.520 -0.635 0.194 14 . 19226 GF2 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 2.201 . 10.350 . 30.259 . 6.264 -0.217 0.162 15 . 19226 GF2 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 6.477 . 5.706 . 31.328 . -0.429 -1.766 -0.854 16 . 19226 GF2 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 0.707 . 8.338 . 30.744 . 5.092 1.742 -0.915 17 . 19226 GF2 C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 5.744 . 6.833 . 30.589 . 1.081 -2.080 -0.937 18 . 19226 GF2 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 6.512 . 7.413 . 29.545 . 1.334 -3.433 -0.551 19 . 19226 GF2 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 5.516 . 7.774 . 31.781 . 1.724 -1.102 0.071 20 . 19226 GF2 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 5.222 . 6.940 . 32.903 . 0.783 -0.012 0.179 21 . 19226 GF2 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 4.428 . 8.835 . 31.553 . 3.066 -0.595 -0.461 22 . 19226 GF2 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 3.141 . 8.272 . 31.330 . 3.698 0.215 0.532 23 . 19226 GF2 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 1.184 . 10.044 . 32.501 . 5.470 1.851 1.578 24 . 19226 GF2 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 4.399 . -0.333 . 32.465 . -6.513 0.789 0.578 25 . 19226 GF2 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 7.599 . 0.876 . 32.794 . -6.605 -1.188 1.824 26 . 19226 GF2 HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 no no . . . . 6.568 . -0.512 . 32.699 . -5.213 -2.091 2.089 27 . 19226 GF2 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 2.823 . 5.915 . 32.304 . -0.419 1.791 -1.332 28 . 19226 GF2 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 6.339 . 5.263 . 33.462 . -0.733 -1.046 1.181 29 . 19226 GF2 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 1.620 . 10.364 . 29.507 . 6.345 -0.797 0.932 30 . 19226 GF2 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 6.514 . 4.784 . 30.729 . -0.804 -1.424 -1.818 31 . 19226 GF2 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 4.836 . 6.534 . 30.044 . 1.456 -1.893 -1.943 32 . 19226 GF2 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 6.009 . 8.101 . 29.126 . 0.903 -4.090 -1.115 33 . 19226 GF2 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 6.423 . 8.374 . 31.946 . 1.857 -1.586 1.038 34 . 19226 GF2 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 4.376 . 9.474 . 32.447 . 3.707 -1.444 -0.698 35 . 19226 GF2 H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 no no . . . . 4.704 . 9.428 . 30.669 . 2.900 -0.003 -1.361 36 . 19226 GF2 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 0.293 . 9.750 . 32.653 . 6.321 2.306 1.513 37 . 19226 GF2 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 P O5' no N 1 . 19226 GF2 2 . SING N1 C2 no N 2 . 19226 GF2 3 . DOUB C2 N3 no N 3 . 19226 GF2 4 . SING C2 N2 no N 4 . 19226 GF2 5 . SING C4 N3 no N 5 . 19226 GF2 6 . DOUB C5 C4 yes N 6 . 19226 GF2 7 . SING C6 N1 no N 7 . 19226 GF2 8 . SING C6 C5 no N 8 . 19226 GF2 9 . DOUB O6 C6 no N 9 . 19226 GF2 10 . SING N7 C5 yes N 10 . 19226 GF2 11 . DOUB N7 C8 yes N 11 . 19226 GF2 12 . SING C8 N9 yes N 12 . 19226 GF2 13 . SING N9 C4 yes N 13 . 19226 GF2 14 . SING N9 C1' no N 14 . 19226 GF2 15 . SING C1' O4' no N 15 . 19226 GF2 16 . SING OP2 P no N 16 . 19226 GF2 17 . SING C2' F no N 17 . 19226 GF2 18 . SING C2' C1' no N 18 . 19226 GF2 19 . DOUB OP1 P no N 19 . 19226 GF2 20 . SING C3' C2' no N 20 . 19226 GF2 21 . SING C3' C4' no N 21 . 19226 GF2 22 . SING O3' C3' no N 22 . 19226 GF2 23 . SING C4' O4' no N 23 . 19226 GF2 24 . SING C5' C4' no N 24 . 19226 GF2 25 . SING O5' C5' no N 25 . 19226 GF2 26 . SING P OP3 no N 26 . 19226 GF2 27 . SING N1 HN1 no N 27 . 19226 GF2 28 . SING N2 HN2 no N 28 . 19226 GF2 29 . SING N2 HN2A no N 29 . 19226 GF2 30 . SING C8 H8 no N 30 . 19226 GF2 31 . SING C1' H1' no N 31 . 19226 GF2 32 . SING OP2 HOP2 no N 32 . 19226 GF2 33 . SING C2' H2' no N 33 . 19226 GF2 34 . SING C3' H3' no N 34 . 19226 GF2 35 . SING O3' HO3' no N 35 . 19226 GF2 36 . SING C4' H4' no N 36 . 19226 GF2 37 . SING C5' H5' no N 37 . 19226 GF2 38 . SING C5' H5'A no N 38 . 19226 GF2 39 . SING OP3 HOP3 no N 39 . 19226 GF2 stop_ save_ save_chem_comp_AF2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AF2 _Chem_comp.Entry_ID 19226 _Chem_comp.ID AF2 _Chem_comp.Provenance PDB _Chem_comp.Name '2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code AF2 _Chem_comp.PDB_code AF2 _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 . _Chem_comp.Three_letter_code AF2 _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13FN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/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 'C10 H13 F N5 O6 P' _Chem_comp.Formula_weight 349.212 _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 2KWG _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 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N SMILES 'OpenEye OEToolkits' 1.7.0 19226 AF2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19226 AF2 InChI=1S/C10H13FN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1 InChI InChI 1.03 19226 AF2 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F SMILES_CANONICAL CACTVS 3.370 19226 AF2 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.370 19226 AF2 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(F)C3O SMILES ACDLabs 12.01 19226 AF2 WMEBOUQKZKATDW-QYYRPYCUSA-N InChIKey InChI 1.03 19226 AF2 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 '2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 19226 AF2 '[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 19226 AF2 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 F F F F . F . . N 0 . . . 1 no no . . . . -4.774 . -10.110 . 23.543 . 0.954 3.146 0.336 1 . 19226 AF2 P P P P . P . . N 0 . . . 1 no no . . . . -9.293 . -5.079 . 23.834 . -4.820 -1.025 0.190 2 . 19226 AF2 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -0.392 . -5.502 . 22.549 . 5.823 -0.475 0.601 3 . 19226 AF2 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -0.699 . -6.792 . 22.502 . 5.200 0.514 1.215 4 . 19226 AF2 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -1.906 . -7.345 . 22.511 . 3.903 0.711 1.103 5 . 19226 AF2 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -2.898 . -6.413 . 22.579 . 3.158 -0.095 0.353 6 . 19226 AF2 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -2.747 . -5.053 . 22.638 . 3.774 -1.162 -0.322 7 . 19226 AF2 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -1.395 . -4.623 . 22.611 . 5.161 -1.331 -0.171 8 . 19226 AF2 N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . -0.999 . -3.365 . 22.642 . 5.822 -2.364 -0.812 9 . 19226 AF2 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -3.996 . -4.413 . 22.706 . 2.803 -1.816 -1.004 10 . 19226 AF2 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -4.842 . -5.413 . 22.688 . 1.659 -1.233 -0.795 11 . 19226 AF2 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -4.252 . -6.653 . 22.600 . 1.826 -0.165 0.036 12 . 19226 AF2 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -4.885 . -7.992 . 22.491 . 0.774 0.742 0.503 13 . 19226 AF2 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -10.332 . -5.677 . 24.715 . -5.963 0.025 -0.238 14 . 19226 AF2 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . -4.814 . -8.748 . 23.820 . 0.711 1.984 -0.405 15 . 19226 AF2 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -8.703 . -3.773 . 24.225 . -4.606 -1.995 -0.907 16 . 19226 AF2 C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . -6.122 . -8.325 . 24.502 . -0.738 1.983 -0.950 17 . 19226 AF2 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -6.550 . -9.218 . 25.520 . -1.276 3.307 -0.973 18 . 19226 AF2 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -7.043 . -8.333 . 23.274 . -1.476 1.104 0.092 19 . 19226 AF2 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -6.266 . -7.860 . 22.174 . -0.504 0.089 0.424 20 . 19226 AF2 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -8.333 . -7.519 . 23.458 . -2.726 0.472 -0.524 21 . 19226 AF2 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -8.082 . -6.137 . 23.679 . -3.448 -0.236 0.485 22 . 19226 AF2 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 0.135 . -7.476 . 22.450 . 5.776 1.187 1.833 23 . 19226 AF2 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -5.912 . -5.276 . 22.738 . 0.717 -1.548 -1.218 24 . 19226 AF2 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . -8.874 . -7.918 . 24.329 . -3.359 1.254 -0.943 25 . 19226 AF2 H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 no no . . . . -8.941 . -7.621 . 22.547 . -2.432 -0.219 -1.314 26 . 19226 AF2 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -4.341 . -8.538 . 21.706 . 0.975 1.044 1.531 27 . 19226 AF2 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . -3.936 . -8.536 . 24.449 . 1.427 1.897 -1.222 28 . 19226 AF2 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -6.071 . -7.375 . 25.053 . -0.781 1.531 -1.941 29 . 19226 AF2 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -7.403 . -9.357 . 23.098 . -1.738 1.691 0.973 30 . 19226 AF2 HN6 HN6 HN6 HN6 . H . . N 0 . . . 1 no no . . . . -1.374 . -2.878 . 21.853 . 5.328 -2.982 -1.373 31 . 19226 AF2 HN6A HN6A HN6A HN6A . H . . N 0 . . . 0 no no . . . . -0.000 . -3.329 . 22.612 . 6.780 -2.470 -0.700 32 . 19226 AF2 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . -10.487 . -5.104 . 25.457 . -6.156 0.692 0.435 33 . 19226 AF2 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . -7.361 . -8.901 . 25.900 . -0.790 3.918 -1.544 34 . 19226 AF2 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -10.231 . -4.648 . 22.458 . -5.283 -1.811 1.518 35 . 19226 AF2 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . -10.144 . -3.716 . 22.294 . -6.105 -2.309 1.413 36 . 19226 AF2 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 F C2' no N 1 . 19226 AF2 2 . DOUB P OP1 no N 2 . 19226 AF2 3 . SING P OP2 no N 3 . 19226 AF2 4 . SING N1 C6 yes N 4 . 19226 AF2 5 . DOUB C2 N1 yes N 5 . 19226 AF2 6 . SING C2 N3 yes N 6 . 19226 AF2 7 . DOUB N3 C4 yes N 7 . 19226 AF2 8 . SING C4 N9 yes N 8 . 19226 AF2 9 . SING C4 C5 yes N 9 . 19226 AF2 10 . SING C5 N7 yes N 10 . 19226 AF2 11 . DOUB C6 C5 yes N 11 . 19226 AF2 12 . SING C6 N6 no N 12 . 19226 AF2 13 . SING N6 HN6A no N 13 . 19226 AF2 14 . DOUB C8 N7 yes N 14 . 19226 AF2 15 . SING C8 H8 no N 15 . 19226 AF2 16 . SING N9 C8 yes N 16 . 19226 AF2 17 . SING C1' N9 no N 17 . 19226 AF2 18 . SING C1' C2' no N 18 . 19226 AF2 19 . SING OP2 HOP2 no N 19 . 19226 AF2 20 . SING C2' H2' no N 20 . 19226 AF2 21 . SING C2' C3' no N 21 . 19226 AF2 22 . SING C3' H3' no N 22 . 19226 AF2 23 . SING C3' O3' no N 23 . 19226 AF2 24 . SING O3' HO3' no N 24 . 19226 AF2 25 . SING C4' C3' no N 25 . 19226 AF2 26 . SING C4' C5' no N 26 . 19226 AF2 27 . SING O4' C1' no N 27 . 19226 AF2 28 . SING O4' C4' no N 28 . 19226 AF2 29 . SING C5' O5' no N 29 . 19226 AF2 30 . SING C5' H5'A no N 30 . 19226 AF2 31 . SING O5' P no N 31 . 19226 AF2 32 . SING H2 C2 no N 32 . 19226 AF2 33 . SING H5' C5' no N 33 . 19226 AF2 34 . SING H1' C1' no N 34 . 19226 AF2 35 . SING H4' C4' no N 35 . 19226 AF2 36 . SING HN6 N6 no N 36 . 19226 AF2 37 . SING P OP3 no N 37 . 19226 AF2 38 . SING OP3 HOP3 no N 38 . 19226 AF2 stop_ save_ save_chem_comp_TAF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TAF _Chem_comp.Entry_ID 19226 _Chem_comp.ID TAF _Chem_comp.Provenance PDB _Chem_comp.Name '2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-PHOSPHATE' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code TAF _Chem_comp.PDB_code TAF _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 T _Chem_comp.Three_letter_code TAF _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H14FN2O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7-,9-/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 'C10 H14 F N2 O8 P' _Chem_comp.Formula_weight 340.199 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DPN _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 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 19226 TAF CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O SMILES CACTVS 3.341 19226 TAF CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F SMILES 'OpenEye OEToolkits' 1.5.0 19226 TAF CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19226 TAF InChI=1S/C10H14FN2O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7-,9-/m1/s1 InChI InChI 1.03 19226 TAF O=C1NC(=O)N(C=C1C)C2OC(C(O)C2F)COP(=O)(O)O SMILES ACDLabs 10.04 19226 TAF XJQFIHYTCPKUTK-JVZYCSMKSA-N InChIKey InChI 1.03 19226 TAF 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-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione 'SYSTEMATIC NAME' ACDLabs 10.04 19226 TAF '[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19226 TAF 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 P . P . . N 0 . . . 1 no no . . . . 16.567 . -6.604 . 20.853 . 1.102 -0.016 -4.239 1 . 19226 TAF OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 17.890 . -6.814 . 20.163 . 2.366 -0.833 -4.812 2 . 19226 TAF OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 15.972 . -7.648 . 21.693 . -0.047 0.049 -5.363 3 . 19226 TAF OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 15.540 . -6.189 . 19.682 . 1.523 1.356 -3.882 4 . 19226 TAF O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 16.628 . -5.295 . 21.783 . 0.531 -0.760 -2.930 5 . 19226 TAF N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 13.841 . -2.402 . 24.115 . -0.168 -0.411 2.211 6 . 19226 TAF C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 13.234 . -3.641 . 24.088 . 0.057 -1.284 3.240 7 . 19226 TAF C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.160 . -1.295 . 24.577 . 0.328 0.838 2.251 8 . 19226 TAF O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 13.645 . -0.190 . 24.633 . 0.114 1.598 1.326 9 . 19226 TAF N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 11.864 . -1.536 . 24.932 . 1.056 1.260 3.301 10 . 19226 TAF C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 11.186 . -2.728 . 24.884 . 1.298 0.431 4.337 11 . 19226 TAF O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 10.018 . -2.755 . 25.226 . 1.957 0.811 5.288 12 . 19226 TAF C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 11.968 . -3.867 . 24.466 . 0.786 -0.888 4.305 13 . 19226 TAF C5M C5M C5M C5M . C . . N 0 . . . 1 no no . . . . 11.296 . -5.212 . 24.440 . 1.044 -1.835 5.448 14 . 19226 TAF F2' F2' F2' F2* . F . . N 0 . . . 1 no no . . . . 15.859 . -3.761 . 25.214 . -1.958 1.327 1.453 15 . 19226 TAF C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . 16.330 . -2.704 . 24.518 . -2.188 0.075 0.873 16 . 19226 TAF C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 16.993 . -4.049 . 21.138 . -0.582 0.008 -2.471 17 . 19226 TAF C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 16.727 . -2.952 . 22.138 . -1.174 -0.647 -1.222 18 . 19226 TAF O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 15.321 . -2.930 . 22.376 . -0.195 -0.684 -0.161 19 . 19226 TAF C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 15.262 . -2.194 . 23.727 . -0.958 -0.841 1.054 20 . 19226 TAF C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . 17.377 . -3.116 . 23.520 . -2.332 0.207 -0.661 21 . 19226 TAF O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 18.543 . -2.304 . 23.529 . -3.592 -0.310 -1.093 22 . 19226 TAF HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 no no . . . . 18.275 . -6.137 . 19.618 . 2.677 -0.356 -5.593 23 . 19226 TAF HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 15.137 . -7.515 . 22.128 . -0.293 -0.863 -5.567 24 . 19226 TAF H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 13.804 . -4.517 . 23.737 . -0.344 -2.286 3.199 25 . 19226 TAF H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 11.340 . -0.730 . 25.273 . 1.407 2.164 3.315 26 . 19226 TAF H71 H71 H71 1H5M . H . . N 0 . . . 1 no no . . . . 10.242 . -5.400 . 24.754 . 1.646 -1.334 6.207 27 . 19226 TAF H72 H72 H72 2H5M . H . . N 0 . . . 1 no no . . . . 11.398 . -5.604 . 23.401 . 0.095 -2.146 5.885 28 . 19226 TAF H73 H73 H73 3H5M . H . . N 0 . . . 1 no no . . . . 11.938 . -5.906 . 25.030 . 1.579 -2.711 5.080 29 . 19226 TAF H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 16.749 . -1.976 . 25.251 . -3.078 -0.385 1.301 30 . 19226 TAF H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 18.037 . -4.044 . 20.746 . -1.340 0.052 -3.253 31 . 19226 TAF H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 16.477 . -3.890 . 20.162 . -0.251 1.018 -2.229 32 . 19226 TAF H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 17.161 . -2.030 . 21.684 . -1.523 -1.654 -1.452 33 . 19226 TAF H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 15.449 . -1.097 . 23.795 . -1.272 -1.878 1.174 34 . 19226 TAF H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 17.702 . -4.152 . 23.770 . -2.222 1.247 -0.968 35 . 19226 TAF HO'3 HO'3 HO'3 3HO* . H . . N 0 . . . 0 no no . . . . 19.204 . -2.564 . 22.898 . -4.274 0.260 -0.713 36 . 19226 TAF 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 P OP1 no N 1 . 19226 TAF 2 . SING P OP2 no N 2 . 19226 TAF 3 . DOUB P OP3 no N 3 . 19226 TAF 4 . SING P O5' no N 4 . 19226 TAF 5 . SING OP1 HOP1 no N 5 . 19226 TAF 6 . SING OP2 HOP2 no N 6 . 19226 TAF 7 . SING O5' C5' no N 7 . 19226 TAF 8 . SING N1 C6 no N 8 . 19226 TAF 9 . SING N1 C2 no N 9 . 19226 TAF 10 . SING N1 C1' no N 10 . 19226 TAF 11 . DOUB C6 C5 no N 11 . 19226 TAF 12 . SING C6 H6 no N 12 . 19226 TAF 13 . DOUB C2 O2 no N 13 . 19226 TAF 14 . SING C2 N3 no N 14 . 19226 TAF 15 . SING N3 C4 no N 15 . 19226 TAF 16 . SING N3 H3 no N 16 . 19226 TAF 17 . DOUB C4 O4 no N 17 . 19226 TAF 18 . SING C4 C5 no N 18 . 19226 TAF 19 . SING C5 C5M no N 19 . 19226 TAF 20 . SING C5M H71 no N 20 . 19226 TAF 21 . SING C5M H72 no N 21 . 19226 TAF 22 . SING C5M H73 no N 22 . 19226 TAF 23 . SING F2' C2' no N 23 . 19226 TAF 24 . SING C2' C1' no N 24 . 19226 TAF 25 . SING C2' C3' no N 25 . 19226 TAF 26 . SING C2' H2' no N 26 . 19226 TAF 27 . SING C5' C4' no N 27 . 19226 TAF 28 . SING C5' H5' no N 28 . 19226 TAF 29 . SING C5' H5'' no N 29 . 19226 TAF 30 . SING C4' O4' no N 30 . 19226 TAF 31 . SING C4' C3' no N 31 . 19226 TAF 32 . SING C4' H4' no N 32 . 19226 TAF 33 . SING O4' C1' no N 33 . 19226 TAF 34 . SING C1' H1' no N 34 . 19226 TAF 35 . SING C3' O3' no N 35 . 19226 TAF 36 . SING C3' H3' no N 36 . 19226 TAF 37 . SING O3' HO'3 no N 37 . 19226 TAF stop_ save_ save_chem_comp_UFT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UFT _Chem_comp.Entry_ID 19226 _Chem_comp.ID UFT _Chem_comp.Provenance PDB _Chem_comp.Name '2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code UFT _Chem_comp.PDB_code UFT _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 U _Chem_comp.Three_letter_code UFT _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/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 DU _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 'C9 H12 F N2 O8 P' _Chem_comp.Formula_weight 326.172 _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 3DD2 _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 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F SMILES 'OpenEye OEToolkits' 1.5.0 19226 UFT C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19226 UFT InChI=1S/C9H12FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 InChI InChI 1.03 19226 UFT O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 19226 UFT O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES CACTVS 3.341 19226 UFT O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)C2O SMILES ACDLabs 10.04 19226 UFT RTGGYPQTXNSBPD-XVFCMESISA-N InChIKey InChI 1.03 19226 UFT 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 '2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 19226 UFT '[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19226 UFT 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 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 1.791 . -48.091 . -34.440 . 4.622 -2.050 -1.261 1 . 19226 UFT P P P P . P . . N 0 . . . 1 no no . . . . 0.500 . -47.894 . -33.504 . 4.266 -1.014 -0.082 2 . 19226 UFT OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -0.580 . -48.564 . -34.236 . 4.116 -1.750 1.194 3 . 19226 UFT OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 0.338 . -46.469 . -33.109 . 5.450 0.068 0.058 4 . 19226 UFT O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 0.864 . -48.742 . -32.203 . 2.888 -0.258 -0.430 5 . 19226 UFT N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 0.588 . -52.195 . -30.324 . -2.364 -0.139 -0.132 6 . 19226 UFT C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -0.041 . -51.722 . -31.465 . -2.320 -0.860 1.031 7 . 19226 UFT C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 0.589 . -53.561 . -30.030 . -3.401 -0.269 -0.979 8 . 19226 UFT O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 1.144 . -54.037 . -29.042 . -3.422 0.385 -2.004 9 . 19226 UFT N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -0.082 . -54.350 . -30.938 . -4.415 -1.112 -0.709 10 . 19226 UFT C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -0.739 . -53.936 . -32.087 . -4.406 -1.843 0.424 11 . 19226 UFT O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -1.351 . -54.767 . -32.772 . -5.323 -2.606 0.670 12 . 19226 UFT C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -0.683 . -52.522 . -32.330 . -3.326 -1.709 1.330 13 . 19226 UFT F2' F2' F2' F2' . F . . N 0 . . . 1 no no . . . . 3.357 . -51.041 . -28.359 . -1.867 3.074 0.073 14 . 19226 UFT C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 2.793 . -51.276 . -29.586 . -1.226 1.937 0.577 15 . 19226 UFT C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 1.425 . -48.104 . -31.048 . 2.249 0.650 0.470 16 . 19226 UFT C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 1.920 . -49.126 . -30.059 . 0.967 1.186 -0.170 17 . 19226 UFT O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 0.815 . -49.957 . -29.612 . 0.001 0.124 -0.328 18 . 19226 UFT C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 1.276 . -51.283 . -29.388 . -1.276 0.787 -0.453 19 . 19226 UFT C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 2.971 . -50.109 . -30.558 . 0.283 2.206 0.767 20 . 19226 UFT O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 4.251 . -49.482 . -30.526 . 0.607 3.542 0.376 21 . 19226 UFT HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 1.520 . -48.130 . -35.350 . 5.442 -2.543 -1.118 22 . 19226 UFT HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 0.303 . -46.404 . -32.162 . 5.605 0.588 -0.742 23 . 19226 UFT H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -0.013 . -50.661 . -31.667 . -1.484 -0.750 1.706 24 . 19226 UFT H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -1.156 . -52.104 . -33.206 . -3.304 -2.284 2.243 25 . 19226 UFT H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 3.253 . -52.198 . -29.972 . -1.683 1.628 1.517 26 . 19226 UFT H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 2.268 . -47.471 . -31.362 . 2.002 0.130 1.396 27 . 19226 UFT H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 no no . . . . 0.645 . -47.496 . -30.567 . 2.922 1.480 0.688 28 . 19226 UFT H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 2.381 . -48.504 . -29.278 . 1.189 1.644 -1.134 29 . 19226 UFT H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 1.053 . -51.636 . -28.370 . -1.402 1.185 -1.460 30 . 19226 UFT H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 2.874 . -50.449 . -31.600 . 0.575 2.029 1.802 31 . 19226 UFT HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 4.558 . -49.343 . -31.414 . 0.157 4.223 0.894 32 . 19226 UFT HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . -0.097 . -55.332 . -30.747 . -5.155 -1.193 -1.331 33 . 19226 UFT 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 OP3 P no N 1 . 19226 UFT 2 . DOUB OP1 P no N 2 . 19226 UFT 3 . SING P OP2 no N 3 . 19226 UFT 4 . SING P O5' no N 4 . 19226 UFT 5 . SING OP3 HOP3 no N 5 . 19226 UFT 6 . SING OP2 HOP2 no N 6 . 19226 UFT 7 . SING O5' C5' no N 7 . 19226 UFT 8 . SING C6 N1 no N 8 . 19226 UFT 9 . SING N1 C2 no N 9 . 19226 UFT 10 . SING N1 C1' no N 10 . 19226 UFT 11 . DOUB C5 C6 no N 11 . 19226 UFT 12 . SING C6 H6 no N 12 . 19226 UFT 13 . SING N3 C2 no N 13 . 19226 UFT 14 . DOUB C2 O2 no N 14 . 19226 UFT 15 . SING C4 N3 no N 15 . 19226 UFT 16 . DOUB O4 C4 no N 16 . 19226 UFT 17 . SING C5 C4 no N 17 . 19226 UFT 18 . SING C5 H5 no N 18 . 19226 UFT 19 . SING C2' F2' no N 19 . 19226 UFT 20 . SING C3' C2' no N 20 . 19226 UFT 21 . SING C2' C1' no N 21 . 19226 UFT 22 . SING C2' H2' no N 22 . 19226 UFT 23 . SING C5' C4' no N 23 . 19226 UFT 24 . SING C5' H5' no N 24 . 19226 UFT 25 . SING C5' H5'A no N 25 . 19226 UFT 26 . SING C3' C4' no N 26 . 19226 UFT 27 . SING C4' O4' no N 27 . 19226 UFT 28 . SING C4' H4' no N 28 . 19226 UFT 29 . SING O4' C1' no N 29 . 19226 UFT 30 . SING C1' H1' no N 30 . 19226 UFT 31 . SING C3' O3' no N 31 . 19226 UFT 32 . SING C3' H3' no N 32 . 19226 UFT 33 . SING O3' HO3' no N 33 . 19226 UFT 34 . SING N3 HN3 no N 34 . 19226 UFT stop_ save_ save_chem_comp_CFL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CFL _Chem_comp.Entry_ID 19226 _Chem_comp.ID CFL _Chem_comp.Provenance PDB _Chem_comp.Name 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code CFL _Chem_comp.PDB_code CFL _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 C _Chem_comp.Three_letter_code CFL _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/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 2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 F N3 O7 P' _Chem_comp.Formula_weight 325.188 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F SMILES 'OpenEye OEToolkits' 1.5.0 19226 CFL C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19226 CFL InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1 InChI InChI 1.03 19226 CFL KTAATIGPZHTGOP-PXBUCIJWSA-N InChIKey InChI 1.03 19226 CFL NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F SMILES_CANONICAL CACTVS 3.341 19226 CFL NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F SMILES CACTVS 3.341 19226 CFL O=C1N=C(N)C=CN1C2OC(C(O)C2F)COP(=O)(O)O SMILES ACDLabs 10.04 19226 CFL 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,3R,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19226 CFL 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 19226 CFL 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 . . . . 3.753 . 9.812 . -1.585 . -5.158 -0.141 0.225 1 . 19226 CFL P P P P . P . . N 0 . . . 1 no no . . . . 4.389 . 9.581 . -3.052 . -4.058 1.015 0.011 2 . 19226 CFL O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 5.104 . 10.816 . -3.438 . -4.697 2.209 -0.859 3 . 19226 CFL O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 3.326 . 9.043 . -3.925 . -3.631 1.538 1.328 4 . 19226 CFL O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 5.481 . 8.413 . -2.805 . -2.785 0.407 -0.764 5 . 19226 CFL C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 6.836 . 8.711 . -2.399 . -2.195 -0.561 0.106 6 . 19226 CFL C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 7.646 . 7.427 . -2.191 . -0.972 -1.180 -0.574 7 . 19226 CFL O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 6.880 . 6.475 . -1.451 . 0.067 -0.190 -0.739 8 . 19226 CFL C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . 8.010 . 6.773 . -3.522 . -0.344 -2.265 0.329 9 . 19226 CFL O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 9.395 . 6.976 . -3.841 . -0.779 -3.565 -0.074 10 . 19226 CFL C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . 7.701 . 5.314 . -3.355 . 1.178 -2.108 0.102 11 . 19226 CFL C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 7.237 . 5.168 . -1.908 . 1.287 -0.944 -0.908 12 . 19226 CFL N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 6.063 . 4.271 . -1.799 . 2.450 -0.108 -0.600 13 . 19226 CFL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 6.253 . 2.994 . -1.285 . 2.503 0.560 0.567 14 . 19226 CFL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 7.370 . 2.623 . -0.932 . 1.579 0.462 1.358 15 . 19226 CFL N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.169 . 2.176 . -1.183 . 3.548 1.327 0.873 16 . 19226 CFL C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 3.956 . 2.588 . -1.569 . 4.566 1.452 0.032 17 . 19226 CFL N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 2.921 . 1.769 . -1.447 . 5.640 2.248 0.358 18 . 19226 CFL C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 3.756 . 3.892 . -2.099 . 4.538 0.770 -1.202 19 . 19226 CFL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 4.819 . 4.699 . -2.196 . 3.472 -0.011 -1.496 20 . 19226 CFL F F F F . F . . N 0 . . . 1 no no . . . . 6.721 . 4.932 . -4.226 . 1.821 -1.780 1.300 21 . 19226 CFL HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no no . . . . 4.450 . 9.857 . -0.941 . -5.409 -0.454 -0.655 22 . 19226 CFL HO1P HO1P HO1P HO1P . H . . N 0 . . . 0 no no . . . . 5.257 . 11.348 . -2.666 . -5.454 2.544 -0.361 23 . 19226 CFL H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 7.318 . 9.314 . -3.182 . -2.922 -1.342 0.327 24 . 19226 CFL H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 6.803 . 9.262 . -1.447 . -1.889 -0.077 1.034 25 . 19226 CFL H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 8.560 . 7.711 . -1.650 . -1.250 -1.604 -1.539 26 . 19226 CFL H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 7.441 . 7.213 . -4.354 . -0.596 -2.086 1.374 27 . 19226 CFL HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no no . . . . 9.500 . 7.021 . -4.784 . -0.357 -4.198 0.522 28 . 19226 CFL H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 8.572 . 4.677 . -3.567 . 1.598 -3.022 -0.318 29 . 19226 CFL H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 8.043 . 4.727 . -1.303 . 1.357 -1.329 -1.925 30 . 19226 CFL HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . 3.230 . 0.899 . -1.062 . 5.654 2.719 1.206 31 . 19226 CFL HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . 1.979 . 1.987 . -1.701 . 6.384 2.334 -0.257 32 . 19226 CFL H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 2.777 . 4.221 . -2.414 . 5.359 0.861 -1.897 33 . 19226 CFL H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 4.698 . 5.697 . -2.590 . 3.429 -0.547 -2.432 34 . 19226 CFL 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 . 19226 CFL 2 . SING O3P HO3P no N 2 . 19226 CFL 3 . SING P O1P no N 3 . 19226 CFL 4 . DOUB P O2P no N 4 . 19226 CFL 5 . SING P O5' no N 5 . 19226 CFL 6 . SING O1P HO1P no N 6 . 19226 CFL 7 . SING O5' C5' no N 7 . 19226 CFL 8 . SING C5' C4' no N 8 . 19226 CFL 9 . SING C5' H5'1 no N 9 . 19226 CFL 10 . SING C5' H5'2 no N 10 . 19226 CFL 11 . SING C4' O4' no N 11 . 19226 CFL 12 . SING C4' C3' no N 12 . 19226 CFL 13 . SING C4' H4' no N 13 . 19226 CFL 14 . SING O4' C1' no N 14 . 19226 CFL 15 . SING C3' O3' no N 15 . 19226 CFL 16 . SING C3' C2' no N 16 . 19226 CFL 17 . SING C3' H3' no N 17 . 19226 CFL 18 . SING O3' HO3' no N 18 . 19226 CFL 19 . SING C2' C1' no N 19 . 19226 CFL 20 . SING C2' F no N 20 . 19226 CFL 21 . SING C2' H2' no N 21 . 19226 CFL 22 . SING C1' N1 no N 22 . 19226 CFL 23 . SING C1' H1' no N 23 . 19226 CFL 24 . SING N1 C2 no N 24 . 19226 CFL 25 . SING N1 C6 no N 25 . 19226 CFL 26 . DOUB C2 O2 no N 26 . 19226 CFL 27 . SING C2 N3 no N 27 . 19226 CFL 28 . DOUB N3 C4 no N 28 . 19226 CFL 29 . SING C4 N4 no N 29 . 19226 CFL 30 . SING C4 C5 no N 30 . 19226 CFL 31 . SING N4 HN41 no N 31 . 19226 CFL 32 . SING N4 HN42 no N 32 . 19226 CFL 33 . DOUB C5 C6 no N 33 . 19226 CFL 34 . SING C5 H5 no N 34 . 19226 CFL 35 . SING C6 H6 no N 35 . 19226 CFL stop_ save_ save_chem_comp_GFL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GFL _Chem_comp.Entry_ID 19226 _Chem_comp.ID GFL _Chem_comp.Provenance PDB _Chem_comp.Name 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code GFL _Chem_comp.PDB_code GFL _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 G _Chem_comp.Three_letter_code GFL _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/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 2'-FLUORO-2-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 F N5 O7 P' _Chem_comp.Formula_weight 365.212 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 19226 GFL c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19226 GFL InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1 InChI InChI 1.03 19226 GFL NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F SMILES_CANONICAL CACTVS 3.341 19226 GFL NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.341 19226 GFL O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O SMILES ACDLabs 10.04 19226 GFL ZTDPJNQLNRZPCT-AYQXTPAHSA-N InChIKey InChI 1.03 19226 GFL 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 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one 'SYSTEMATIC NAME' ACDLabs 10.04 19226 GFL '[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19226 GFL 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 . . . . -9.951 . 2.872 . 9.172 . 5.663 -1.915 -1.302 1 . 19226 GFL P P P P . P . . N 0 . . . 1 no no . . . . -9.616 . 2.281 . 7.702 . 5.050 -0.836 -0.276 2 . 19226 GFL O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . -10.702 . 1.354 . 7.312 . 4.844 -1.472 1.044 3 . 19226 GFL O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . -8.212 . 1.812 . 7.696 . 6.070 0.400 -0.123 4 . 19226 GFL O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -9.713 . 3.591 . 6.757 . 3.640 -0.301 -0.840 5 . 19226 GFL C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -9.677 . 4.918 . 7.322 . 3.093 0.558 0.163 6 . 19226 GFL C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -8.273 . 5.501 . 7.402 . 1.745 1.104 -0.312 7 . 19226 GFL O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -7.384 . 4.654 . 8.172 . 0.778 0.036 -0.413 8 . 19226 GFL C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . -7.636 . 5.658 . 6.007 . 1.155 2.073 0.736 9 . 19226 GFL O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -7.586 . 7.060 . 5.627 . 1.426 3.428 0.373 10 . 19226 GFL C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . -6.251 . 5.078 . 6.177 . -0.366 1.793 0.693 11 . 19226 GFL C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.084 . 4.933 . 7.669 . -0.512 0.685 -0.374 12 . 19226 GFL N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -5.068 . 3.918 . 7.996 . -1.551 -0.269 0.020 13 . 19226 GFL C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -5.179 . 2.605 . 8.308 . -1.360 -1.433 0.706 14 . 19226 GFL N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -4.081 . 1.957 . 8.554 . -2.502 -2.032 0.884 15 . 19226 GFL C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -3.114 . 2.963 . 8.385 . -3.489 -1.291 0.326 16 . 19226 GFL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -1.690 . 2.920 . 8.508 . -4.891 -1.442 0.214 17 . 19226 GFL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -0.967 . 1.971 . 8.808 . -5.454 -2.415 0.686 18 . 19226 GFL N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -1.123 . 4.159 . 8.247 . -5.592 -0.478 -0.423 19 . 19226 GFL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.824 . 5.296 . 7.912 . -4.952 0.603 -0.951 20 . 19226 GFL N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.117 . 6.390 . 7.692 . -5.688 1.563 -1.598 21 . 19226 GFL N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -3.139 . 5.345 . 7.797 . -3.650 0.755 -0.854 22 . 19226 GFL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -3.721 . 4.157 . 8.044 . -2.892 -0.155 -0.232 23 . 19226 GFL F F F F . F . . N 0 . . . 1 no no . . . . -6.172 . 3.860 . 5.559 . -0.816 1.339 1.937 24 . 19226 GFL HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no no . . . . -10.017 . 2.157 . 9.794 . 6.505 -2.209 -0.928 25 . 19226 GFL HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . -7.915 . 1.712 . 6.799 . 6.177 0.785 -1.004 26 . 19226 GFL H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . -10.288 . 5.578 . 6.688 . 3.777 1.387 0.344 27 . 19226 GFL H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . -10.061 . 4.847 . 8.350 . 2.952 -0.005 1.086 28 . 19226 GFL H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -8.391 . 6.482 . 7.885 . 1.857 1.606 -1.273 29 . 19226 GFL H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -8.203 . 5.153 . 5.211 . 1.556 1.856 1.726 30 . 19226 GFL HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no no . . . . -7.575 . 7.600 . 6.408 . 1.035 3.985 1.061 31 . 19226 GFL H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . -5.468 . 5.709 . 5.732 . -0.911 2.689 0.395 32 . 19226 GFL H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -5.696 . 5.845 . 8.147 . -0.746 1.122 -1.344 33 . 19226 GFL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -6.141 . 2.117 . 8.350 . -0.405 -1.802 1.049 34 . 19226 GFL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -0.127 . 4.232 . 8.307 . -6.554 -0.560 -0.512 35 . 19226 GFL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . -1.714 . 7.156 . 7.453 . -5.247 2.340 -1.976 36 . 19226 GFL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . -0.121 . 6.445 . 7.756 . -6.650 1.463 -1.681 37 . 19226 GFL 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 . 19226 GFL 2 . SING O3P HO3P no N 2 . 19226 GFL 3 . DOUB P O1P no N 3 . 19226 GFL 4 . SING P O2P no N 4 . 19226 GFL 5 . SING P O5' no N 5 . 19226 GFL 6 . SING O2P HO2P no N 6 . 19226 GFL 7 . SING O5' C5' no N 7 . 19226 GFL 8 . SING C5' C4' no N 8 . 19226 GFL 9 . SING C5' H5'1 no N 9 . 19226 GFL 10 . SING C5' H5'2 no N 10 . 19226 GFL 11 . SING C4' O4' no N 11 . 19226 GFL 12 . SING C4' C3' no N 12 . 19226 GFL 13 . SING C4' H4' no N 13 . 19226 GFL 14 . SING O4' C1' no N 14 . 19226 GFL 15 . SING C3' O3' no N 15 . 19226 GFL 16 . SING C3' C2' no N 16 . 19226 GFL 17 . SING C3' H3' no N 17 . 19226 GFL 18 . SING O3' HO3' no N 18 . 19226 GFL 19 . SING C2' C1' no N 19 . 19226 GFL 20 . SING C2' F no N 20 . 19226 GFL 21 . SING C2' H2' no N 21 . 19226 GFL 22 . SING C1' N9 no N 22 . 19226 GFL 23 . SING C1' H1' no N 23 . 19226 GFL 24 . SING N9 C8 yes N 24 . 19226 GFL 25 . SING N9 C4 yes N 25 . 19226 GFL 26 . DOUB C8 N7 yes N 26 . 19226 GFL 27 . SING C8 H8 no N 27 . 19226 GFL 28 . SING N7 C5 yes N 28 . 19226 GFL 29 . SING C5 C6 no N 29 . 19226 GFL 30 . DOUB C5 C4 yes N 30 . 19226 GFL 31 . DOUB C6 O6 no N 31 . 19226 GFL 32 . SING C6 N1 no N 32 . 19226 GFL 33 . SING N1 C2 no N 33 . 19226 GFL 34 . SING N1 HN1 no N 34 . 19226 GFL 35 . SING C2 N2 no N 35 . 19226 GFL 36 . DOUB C2 N3 no N 36 . 19226 GFL 37 . SING N2 HN21 no N 37 . 19226 GFL 38 . SING N2 HN22 no N 38 . 19226 GFL 39 . SING N3 C4 no N 39 . 19226 GFL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19226 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'DNA/RNA (5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3')' 'natural abundance' . . 1 $DNA-RNA_(5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3') . . 0.6 . . mM . . . . 19226 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19226 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 19226 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19226 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'DNA/RNA (5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3')' 'natural abundance' . . 1 $DNA-RNA_(5'-R((CFZ)P*(GFZ)P*(CFZ)P*(GFZ)P*(AF2)P*(AF2)D(P*(TAF)P*(TAF)P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3') . . 0.6 . . mM . . . . 19226 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19226 2 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 19226 2 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 19226 _Sample_condition_list.ID 1 _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' 125 . mM 19226 1 pH 7.0 . pH 19226 1 pressure 1 . atm 19226 1 temperature 283 . K 19226 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 19226 _Sample_condition_list.ID 2 _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' 125 . mM 19226 2 pH 7.0 . pH 19226 2 pressure 1 . atm 19226 2 temperature 298 . K 19226 2 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19226 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19226 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19226 1 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 19226 _Software.ID 2 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 19226 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19226 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19226 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19226 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19226 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19226 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19226 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19226 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 19226 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19226 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 600 . . . 19226 1 2 spectrometer_2 Bruker Avance . 800 . . . 19226 1 3 spectrometer_3 Varian INOVA . 800 . . . 19226 1 4 spectrometer_4 Bruker Avance . 700 . . . 19226 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 19226 _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 . . . . . . . . . . . . . . . . . . . . . 19226 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19226 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19226 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19226 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19226 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19226 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19226 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 19226 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.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 CFZ H1' H 1 5.749 . . . . . . . 1 CFZ H1' . 19226 1 2 . 1 1 1 1 CFZ H2' H 1 5.386 . . . . . . . 1 CFZ H2' . 19226 1 3 . 1 1 1 1 CFZ H3' H 1 4.584 . . . . . . . 1 CFZ H3' . 19226 1 4 . 1 1 1 1 CFZ H4' H 1 4.354 . . . . . . . 1 CFZ H4' . 19226 1 5 . 1 1 1 1 CFZ H5 H 1 5.958 . . . . . . . 1 CFZ H5 . 19226 1 6 . 1 1 1 1 CFZ H5' H 1 4.062 . . . . . . . 1 CFZ H5' . 19226 1 7 . 1 1 1 1 CFZ H5'A H 1 3.932 . . . . . . . 1 CFZ H5'A . 19226 1 8 . 1 1 1 1 CFZ H6 H 1 8.009 . . . . . . . 1 CFZ H6 . 19226 1 9 . 1 1 2 2 GF2 H1' H 1 5.915 . . . . . . . 2 GF2 H1' . 19226 1 10 . 1 1 2 2 GF2 H2' H 1 5.318 . . . . . . . 2 GF2 H2' . 19226 1 11 . 1 1 2 2 GF2 H3' H 1 4.823 . . . . . . . 2 GF2 H3' . 19226 1 12 . 1 1 2 2 GF2 H4' H 1 4.569 . . . . . . . 2 GF2 H4' . 19226 1 13 . 1 1 2 2 GF2 H5' H 1 4.469 . . . . . . . 2 GF2 H5' . 19226 1 14 . 1 1 2 2 GF2 H5'A H 1 4.216 . . . . . . . 2 GF2 H5'A . 19226 1 15 . 1 1 2 2 GF2 H8 H 1 7.551 . . . . . . . 2 GF2 H8 . 19226 1 16 . 1 1 2 2 GF2 HN1 H 1 13.204 . . . . . . . 2 GF2 HN1 . 19226 1 17 . 1 1 3 3 CFZ H1' H 1 5.785 . . . . . . . 3 CFZ H1' . 19226 1 18 . 1 1 3 3 CFZ H2' H 1 5.358 . . . . . . . 3 CFZ H2' . 19226 1 19 . 1 1 3 3 CFZ H3' H 1 4.622 . . . . . . . 3 CFZ H3' . 19226 1 20 . 1 1 3 3 CFZ H4' H 1 4.522 . . . . . . . 3 CFZ H4' . 19226 1 21 . 1 1 3 3 CFZ H5 H 1 5.365 . . . . . . . 3 CFZ H5 . 19226 1 22 . 1 1 3 3 CFZ H5' H 1 4.192 . . . . . . . 3 CFZ H5' . 19226 1 23 . 1 1 3 3 CFZ H6 H 1 7.484 . . . . . . . 3 CFZ H6 . 19226 1 24 . 1 1 3 3 CFZ HN4 H 1 6.946 . . . . . . . 3 CFZ HN4 . 19226 1 25 . 1 1 3 3 CFZ HN4A H 1 8.529 . . . . . . . 3 CFZ HN4A . 19226 1 26 . 1 1 4 4 GF2 H1' H 1 6.040 . . . . . . . 4 GF2 H1' . 19226 1 27 . 1 1 4 4 GF2 H2' H 1 5.358 . . . . . . . 4 GF2 H2' . 19226 1 28 . 1 1 4 4 GF2 H4' H 1 4.560 . . . . . . . 4 GF2 H4' . 19226 1 29 . 1 1 4 4 GF2 H5' H 1 4.195 . . . . . . . 4 GF2 H5' . 19226 1 30 . 1 1 4 4 GF2 H5'A H 1 4.451 . . . . . . . 4 GF2 H5'A . 19226 1 31 . 1 1 4 4 GF2 H8 H 1 7.520 . . . . . . . 4 GF2 H8 . 19226 1 32 . 1 1 4 4 GF2 HN1 H 1 12.032 . . . . . . . 4 GF2 HN1 . 19226 1 33 . 1 1 4 4 GF2 HN2 H 1 5.529 . . . . . . . 4 GF2 HN2 . 19226 1 34 . 1 1 4 4 GF2 HN2A H 1 7.837 . . . . . . . 4 GF2 HN2A . 19226 1 35 . 1 1 5 5 AF2 H1' H 1 6.080 . . . . . . . 5 AF2 H1' . 19226 1 36 . 1 1 5 5 AF2 H2 H 1 7.323 . . . . . . . 5 AF2 H2 . 19226 1 37 . 1 1 5 5 AF2 H2' H 1 5.364 . . . . . . . 5 AF2 H2' . 19226 1 38 . 1 1 5 5 AF2 H3' H 1 4.754 . . . . . . . 5 AF2 H3' . 19226 1 39 . 1 1 5 5 AF2 H4' H 1 4.614 . . . . . . . 5 AF2 H4' . 19226 1 40 . 1 1 5 5 AF2 H5' H 1 4.194 . . . . . . . 5 AF2 H5' . 19226 1 41 . 1 1 5 5 AF2 H5'A H 1 4.479 . . . . . . . 5 AF2 H5'A . 19226 1 42 . 1 1 5 5 AF2 H8 H 1 7.598 . . . . . . . 5 AF2 H8 . 19226 1 43 . 1 1 5 5 AF2 HN6 H 1 6.935 . . . . . . . 5 AF2 HN6 . 19226 1 44 . 1 1 5 5 AF2 HN6A H 1 7.705 . . . . . . . 5 AF2 HN6A . 19226 1 45 . 1 1 6 6 AF2 H1' H 1 6.045 . . . . . . . 6 AF2 H1' . 19226 1 46 . 1 1 6 6 AF2 H2 H 1 7.883 . . . . . . . 6 AF2 H2 . 19226 1 47 . 1 1 6 6 AF2 H2' H 1 5.236 . . . . . . . 6 AF2 H2' . 19226 1 48 . 1 1 6 6 AF2 H3' H 1 4.346 . . . . . . . 6 AF2 H3' . 19226 1 49 . 1 1 6 6 AF2 H4' H 1 4.553 . . . . . . . 6 AF2 H4' . 19226 1 50 . 1 1 6 6 AF2 H5' H 1 4.138 . . . . . . . 6 AF2 H5' . 19226 1 51 . 1 1 6 6 AF2 H5'A H 1 4.441 . . . . . . . 6 AF2 H5'A . 19226 1 52 . 1 1 6 6 AF2 H8 H 1 7.363 . . . . . . . 6 AF2 H8 . 19226 1 53 . 1 1 6 6 AF2 HN6 H 1 7.066 . . . . . . . 6 AF2 HN6 . 19226 1 54 . 1 1 7 7 TAF H71 H 1 1.292 . . . . . . . 7 TAF C5M . 19226 1 55 . 1 1 7 7 TAF H72 H 1 1.292 . . . . . . . 7 TAF C5M . 19226 1 56 . 1 1 7 7 TAF H73 H 1 1.292 . . . . . . . 7 TAF C5M . 19226 1 57 . 1 1 7 7 TAF H1' H 1 6.004 . . . . . . . 7 TAF H1' . 19226 1 58 . 1 1 7 7 TAF H2' H 1 5.428 . . . . . . . 7 TAF H2' . 19226 1 59 . 1 1 7 7 TAF H3 H 1 14.128 . . . . . . . 7 TAF H3 . 19226 1 60 . 1 1 7 7 TAF H3' H 1 4.691 . . . . . . . 7 TAF H3' . 19226 1 61 . 1 1 7 7 TAF H4' H 1 4.342 . . . . . . . 7 TAF H4' . 19226 1 62 . 1 1 7 7 TAF H5' H 1 4.085 . . . . . . . 7 TAF H5' . 19226 1 63 . 1 1 7 7 TAF H5'' H 1 4.262 . . . . . . . 7 TAF H5'' . 19226 1 64 . 1 1 7 7 TAF H6 H 1 6.902 . . . . . . . 7 TAF H6 . 19226 1 65 . 1 1 8 8 UFT H1' H 1 5.984 . . . . . . . 8 UFT H1' . 19226 1 66 . 1 1 8 8 UFT H2' H 1 5.237 . . . . . . . 8 UFT H2' . 19226 1 67 . 1 1 8 8 UFT H4' H 1 4.487 . . . . . . . 8 UFT H4' . 19226 1 68 . 1 1 8 8 UFT H5 H 1 5.389 . . . . . . . 8 UFT H5 . 19226 1 69 . 1 1 8 8 UFT H6 H 1 7.523 . . . . . . . 8 UFT H6 . 19226 1 70 . 1 1 8 8 UFT HN3 H 1 13.818 . . . . . . . 8 UFT HN3 . 19226 1 71 . 1 1 9 9 CFL H1' H 1 5.986 . . . . . . . 9 CFL H1' . 19226 1 72 . 1 1 9 9 CFL H2' H 1 5.399 . . . . . . . 9 CFL H2' . 19226 1 73 . 1 1 9 9 CFL H3' H 1 4.766 . . . . . . . 9 CFL H3' . 19226 1 74 . 1 1 9 9 CFL H4' H 1 4.412 . . . . . . . 9 CFL H4' . 19226 1 75 . 1 1 9 9 CFL H5 H 1 5.509 . . . . . . . 9 CFL H5 . 19226 1 76 . 1 1 9 9 CFL H5'1 H 1 4.210 . . . . . . . 9 CFL H5'2 . 19226 1 77 . 1 1 9 9 CFL H5'2 H 1 4.145 . . . . . . . 9 CFL H5'2 . 19226 1 78 . 1 1 9 9 CFL H6 H 1 7.438 . . . . . . . 9 CFL H6 . 19226 1 79 . 1 1 9 9 CFL HN41 H 1 6.846 . . . . . . . 9 CFL HN41 . 19226 1 80 . 1 1 9 9 CFL HN42 H 1 8.302 . . . . . . . 9 CFL HN42 . 19226 1 81 . 1 1 10 10 GF2 H1' H 1 5.909 . . . . . . . 10 GF2 H1' . 19226 1 82 . 1 1 10 10 GF2 H2' H 1 5.486 . . . . . . . 10 GF2 H2' . 19226 1 83 . 1 1 10 10 GF2 H4' H 1 4.509 . . . . . . . 10 GF2 H4' . 19226 1 84 . 1 1 10 10 GF2 H8 H 1 7.488 . . . . . . . 10 GF2 H8 . 19226 1 85 . 1 1 10 10 GF2 HN1 H 1 12.618 . . . . . . . 10 GF2 HN1 . 19226 1 86 . 1 1 11 11 CFL H1' H 1 6.004 . . . . . . . 11 CFL H1' . 19226 1 87 . 1 1 11 11 CFL H2' H 1 5.241 . . . . . . . 11 CFL H2' . 19226 1 88 . 1 1 11 11 CFL H3' H 1 4.762 . . . . . . . 11 CFL H3' . 19226 1 89 . 1 1 11 11 CFL H4' H 1 4.370 . . . . . . . 11 CFL H4' . 19226 1 90 . 1 1 11 11 CFL H5 H 1 5.124 . . . . . . . 11 CFL H5 . 19226 1 91 . 1 1 11 11 CFL H5'1 H 1 4.141 . . . . . . . 11 CFL H5'1 . 19226 1 92 . 1 1 11 11 CFL H5'2 H 1 4.252 . . . . . . . 11 CFL H5'2 . 19226 1 93 . 1 1 11 11 CFL H6 H 1 7.196 . . . . . . . 11 CFL H6 . 19226 1 94 . 1 1 11 11 CFL HN41 H 1 6.789 . . . . . . . 11 CFL HN41 . 19226 1 95 . 1 1 11 11 CFL HN42 H 1 8.488 . . . . . . . 11 CFL HN42 . 19226 1 96 . 1 1 12 12 GF2 H1' H 1 6.113 . . . . . . . 12 GF2 H1' . 19226 1 97 . 1 1 12 12 GF2 H2' H 1 5.031 . . . . . . . 12 GF2 H2' . 19226 1 98 . 1 1 12 12 GF2 H3' H 1 4.506 . . . . . . . 12 GF2 H3' . 19226 1 99 . 1 1 12 12 GF2 H4' H 1 4.267 . . . . . . . 12 GF2 H4' . 19226 1 100 . 1 1 12 12 GF2 H8 H 1 7.484 . . . . . . . 12 GF2 H8 . 19226 1 stop_ save_