data_YQA # _chem_comp.id YQA _chem_comp.name 5-hydroxy,-4,5-dihydroquinolinate _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-29 _chem_comp.pdbx_modified_date 2018-04-20 _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 185.134 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YQA _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 6F48 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 YQA O1 O1 O 0 1 N N N 8.876 2.589 11.479 -1.864 -1.407 1.299 O1 YQA 1 YQA C7 C1 C 0 1 N N N 9.919 2.272 10.886 -1.503 -1.197 0.019 C7 YQA 2 YQA O2 O2 O 0 1 N N N 10.148 2.845 9.799 -2.303 -1.379 -0.875 O2 YQA 3 YQA C2 C2 C 0 1 N N N 10.789 1.195 11.421 -0.126 -0.744 -0.299 C2 YQA 4 YQA N1 N1 N 0 1 N N N 11.319 0.384 10.511 0.838 -1.663 -0.573 N1 YQA 5 YQA C6 C3 C 0 1 N N N 11.963 -0.666 10.740 2.093 -1.373 -0.502 C6 YQA 6 YQA C5 C4 C 0 1 N N R 12.538 -0.966 12.092 2.553 0.004 -0.108 C5 YQA 7 YQA O9 O3 O 0 1 N N N 12.546 -2.385 12.322 2.627 0.092 1.317 O9 YQA 8 YQA C4 C5 C 0 1 N N N 11.748 -0.281 13.194 1.559 1.044 -0.632 C4 YQA 9 YQA C3 C6 C 0 1 N N N 11.013 0.952 12.716 0.156 0.585 -0.319 C3 YQA 10 YQA C8 C7 C 0 1 N N N 10.562 1.869 13.746 -0.894 1.567 -0.032 C8 YQA 11 YQA O4 O4 O 0 1 N N N 9.878 1.428 14.697 -0.638 2.886 -0.157 O4 YQA 12 YQA O3 O5 O 0 1 N N N 10.885 3.072 13.647 -1.997 1.194 0.319 O3 YQA 13 YQA H1 H1 H 0 1 N N N 8.412 3.246 10.974 -2.771 -1.701 1.457 H1 YQA 14 YQA H2 H2 H 0 1 N N N 12.108 -1.376 9.940 2.826 -2.133 -0.730 H2 YQA 15 YQA H4 H4 H 0 1 N N N 13.570 -0.587 12.123 3.538 0.195 -0.535 H4 YQA 16 YQA H5 H5 H 0 1 N N N 12.912 -2.565 13.180 3.239 -0.539 1.719 H5 YQA 17 YQA H6 H6 H 0 1 N N N 11.012 -0.995 13.593 1.747 2.004 -0.152 H6 YQA 18 YQA H7 H7 H 0 1 N N N 12.444 0.014 13.993 1.675 1.147 -1.711 H7 YQA 19 YQA H9 H9 H 0 1 N N N 9.665 2.138 15.291 -1.362 3.495 0.043 H9 YQA 20 # 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 YQA O2 C7 DOUB N N 1 YQA N1 C6 DOUB N N 2 YQA N1 C2 SING N N 3 YQA C6 C5 SING N N 4 YQA C7 C2 SING N N 5 YQA C7 O1 SING N N 6 YQA C2 C3 DOUB N N 7 YQA C5 O9 SING N N 8 YQA C5 C4 SING N N 9 YQA C3 C4 SING N N 10 YQA C3 C8 SING N N 11 YQA O3 C8 DOUB N N 12 YQA C8 O4 SING N N 13 YQA O1 H1 SING N N 14 YQA C6 H2 SING N N 15 YQA C5 H4 SING N N 16 YQA O9 H5 SING N N 17 YQA C4 H6 SING N N 18 YQA C4 H7 SING N N 19 YQA O4 H9 SING N N 20 # 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 YQA InChI InChI 1.03 "InChI=1S/C7H7NO5/c9-3-1-4(6(10)11)5(7(12)13)8-2-3/h2-3,9H,1H2,(H,10,11)(H,12,13)/t3-/m1/s1" YQA InChIKey InChI 1.03 DNLLCWBTFPFCLN-GSVOUGTGSA-N YQA SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CC(=C(N=C1)C(O)=O)C(O)=O" YQA SMILES CACTVS 3.385 "O[CH]1CC(=C(N=C1)C(O)=O)C(O)=O" YQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H](C=NC(=C1C(=O)O)C(=O)O)O" YQA SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C=NC(=C1C(=O)O)C(=O)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 YQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-oxidanyl-3,4-dihydropyridine-5,6-dicarboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YQA "Create component" 2017-11-29 EBI YQA "Initial release" 2018-04-25 RCSB #