data_ZSP # _chem_comp.id ZSP _chem_comp.name "2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Sepiapterin (enol-form)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-20 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 237.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZSP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4NTK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal ZSP O17 O17 O 0 1 N N N 11.028 -10.704 2.495 -1.286 2.430 -0.706 O17 ZSP 1 ZSP C16 C16 C 0 1 N N N 10.882 -11.847 2.032 -1.720 1.338 -0.379 C16 ZSP 2 ZSP C08 C08 C 0 1 N N N 11.843 -12.796 2.311 -0.847 0.265 -0.106 C08 ZSP 3 ZSP N07 N07 N 0 1 N N N 12.934 -12.476 3.023 0.503 0.410 -0.186 N07 ZSP 4 ZSP C06 C06 C 0 1 N N N 13.898 -13.399 3.271 1.298 -0.625 -0.215 C06 ZSP 5 ZSP C04 C04 C 0 1 N N N 15.091 -12.858 3.967 2.743 -0.419 -0.278 C04 ZSP 6 ZSP C02 C02 C 0 1 N N N 16.271 -13.417 3.881 3.305 0.613 0.378 C02 ZSP 7 ZSP O03 O03 O 0 1 N N N 17.260 -12.729 4.416 4.621 0.889 0.207 O03 ZSP 8 ZSP C01 C01 C 0 1 N N N 16.569 -14.766 3.304 2.470 1.462 1.302 C01 ZSP 9 ZSP O05 O05 O 0 1 N N N 15.123 -11.628 4.445 3.522 -1.271 -1.001 O05 ZSP 10 ZSP C11 C11 C 0 1 N N N 13.782 -14.817 2.777 0.752 -2.029 -0.183 C11 ZSP 11 ZSP N10 N10 N 0 1 N N N 12.570 -15.040 2.019 -0.542 -2.024 0.519 N10 ZSP 12 ZSP C09 C09 C 0 1 N N N 11.659 -14.070 1.819 -1.400 -0.971 0.261 C09 ZSP 13 ZSP N12 N12 N 0 1 N N N 10.576 -14.343 1.085 -2.721 -1.107 0.354 N12 ZSP 14 ZSP C13 C13 C 0 1 N N N 9.646 -13.413 0.825 -3.526 -0.095 0.097 C13 ZSP 15 ZSP N14 N14 N 0 1 N N N 8.585 -13.760 0.110 -4.880 -0.277 0.205 N14 ZSP 16 ZSP N15 N15 N 0 1 N N N 9.776 -12.170 1.328 -3.050 1.128 -0.264 N15 ZSP 17 ZSP H1 H1 H 0 1 N N N 16.930 -11.899 4.740 4.933 1.648 0.719 H1 ZSP 18 ZSP H2 H2 H 0 1 N N N 17.649 -14.963 3.370 1.471 1.034 1.386 H2 ZSP 19 ZSP H3 H3 H 0 1 N N N 16.021 -15.535 3.868 2.936 1.492 2.287 H3 ZSP 20 ZSP H4 H4 H 0 1 N N N 16.255 -14.791 2.250 2.400 2.474 0.903 H4 ZSP 21 ZSP H5 H5 H 0 1 N N N 15.966 -11.468 4.853 4.464 -1.054 -0.983 H5 ZSP 22 ZSP H6 H6 H 0 1 N N N 13.786 -15.494 3.644 0.612 -2.389 -1.203 H6 ZSP 23 ZSP H7 H7 H 0 1 N N N 8.491 -14.698 -0.223 -5.234 -1.141 0.466 H7 ZSP 24 ZSP H8 H8 H 0 1 N N N 7.878 -13.083 -0.097 -5.484 0.459 0.019 H8 ZSP 25 ZSP H9 H9 H 0 1 N N N 9.057 -11.490 1.181 -3.670 1.851 -0.449 H9 ZSP 26 ZSP H10 H10 H 0 1 N N N 14.647 -15.039 2.134 1.451 -2.681 0.341 H10 ZSP 27 ZSP H11 H11 H 0 1 N N N 12.087 -15.785 2.478 -0.783 -2.731 1.138 H11 ZSP 28 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ZSP N14 C13 SING N N 1 ZSP C13 N12 DOUB N N 2 ZSP C13 N15 SING N N 3 ZSP N12 C09 SING N N 4 ZSP N15 C16 SING N N 5 ZSP C09 N10 SING N N 6 ZSP C09 C08 DOUB N N 7 ZSP N10 C11 SING N N 8 ZSP C16 C08 SING N N 9 ZSP C16 O17 DOUB N N 10 ZSP C08 N07 SING N N 11 ZSP C11 C06 SING N N 12 ZSP N07 C06 DOUB N N 13 ZSP C06 C04 SING N N 14 ZSP C01 C02 SING N N 15 ZSP C02 C04 DOUB N Z 16 ZSP C02 O03 SING N N 17 ZSP C04 O05 SING N N 18 ZSP O03 H1 SING N N 19 ZSP C01 H2 SING N N 20 ZSP C01 H3 SING N N 21 ZSP C01 H4 SING N N 22 ZSP O05 H5 SING N N 23 ZSP C11 H6 SING N N 24 ZSP N14 H7 SING N N 25 ZSP N14 H8 SING N N 26 ZSP N15 H9 SING N N 27 ZSP C11 H10 SING N N 28 ZSP N10 H11 SING N N 29 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ZSP SMILES ACDLabs 12.01 "O=C1C=2N=C(C(\O)=C(\O)C)CNC=2N=C(N)N1" ZSP InChI InChI 1.03 "InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h15-16H,2H2,1H3,(H4,10,11,13,14,17)/b6-3-" ZSP InChIKey InChI 1.03 FYDGMRRMOMSOLR-UTCJRWHESA-N ZSP SMILES_CANONICAL CACTVS 3.385 "CC(/O)=C(O)\C1=NC2=C(NC1)N=C(N)NC2=O" ZSP SMILES CACTVS 3.385 "CC(O)=C(O)C1=NC2=C(NC1)N=C(N)NC2=O" ZSP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C(=C(\C1=NC2=C(NC1)N=C(NC2=O)N)/O)/O" ZSP SMILES "OpenEye OEToolkits" 1.7.6 "CC(=C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier ZSP "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one" ZSP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-6-[(Z)-1,2-bis(oxidanyl)prop-1-enyl]-7,8-dihydro-3H-pteridin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZSP "Create component" 2013-12-20 RCSB ZSP "Modify value order" 2014-01-06 RCSB ZSP "Initial release" 2014-07-16 RCSB ZSP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZSP _pdbx_chem_comp_synonyms.name "Sepiapterin (enol-form)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##