data_KYA # _chem_comp.id KYA _chem_comp.name "4-hydroxyquinoline-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Kynurenic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-15 _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 189.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KYA _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 3AV7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 KYA N N N 0 1 Y N N -21.537 6.306 -5.924 0.549 -1.042 0.004 N KYA 1 KYA C1 C1 C 0 1 Y N N -22.614 7.972 -7.321 -1.292 0.473 -0.009 C1 KYA 2 KYA O1 O1 O 0 1 N N N -21.121 9.238 -8.779 -0.856 2.843 -0.027 O1 KYA 3 KYA C2 C2 C 0 1 Y N N -22.671 6.917 -6.303 -0.769 -0.845 0.002 C2 KYA 4 KYA O2 O2 O 0 1 N N N -19.256 4.928 -5.187 3.649 0.608 -0.007 O2 KYA 5 KYA C3 C3 C 0 1 Y N N -21.286 8.304 -7.868 -0.398 1.567 -0.017 C3 KYA 6 KYA O3 O3 O 0 1 N N N -17.987 6.293 -6.321 3.296 -1.583 0.010 O3 KYA 7 KYA C4 C4 C 0 1 Y N N -23.778 8.600 -7.718 -2.681 0.668 -0.013 C4 KYA 8 KYA C5 C5 C 0 1 Y N N -23.896 6.572 -5.758 -1.663 -1.934 0.009 C5 KYA 9 KYA C6 C6 C 0 1 Y N N -20.193 7.610 -7.398 0.959 1.297 -0.014 C6 KYA 10 KYA C7 C7 C 0 1 Y N N -20.331 6.622 -6.436 1.399 -0.031 -0.003 C7 KYA 11 KYA C8 C8 C 0 1 Y N N -24.988 8.223 -7.144 -3.513 -0.410 -0.005 C8 KYA 12 KYA C9 C9 C 0 1 Y N N -25.048 7.227 -6.183 -3.004 -1.707 0.006 C9 KYA 13 KYA C10 C10 C 0 1 N N N -19.111 5.901 -5.952 2.855 -0.311 -0.000 C10 KYA 14 KYA HO1 HO1 H 0 1 N N N -20.200 9.304 -9.003 -0.989 3.220 0.854 HO1 KYA 15 KYA H4 H4 H 0 1 N N N -23.749 9.377 -8.468 -3.088 1.669 -0.021 H4 KYA 16 KYA H5 H5 H 0 1 N N N -23.957 5.798 -5.007 -1.284 -2.946 0.017 H5 KYA 17 KYA H6 H6 H 0 1 N N N -19.212 7.840 -7.786 1.674 2.106 -0.019 H6 KYA 18 KYA H8 H8 H 0 1 N N N -25.898 8.716 -7.453 -4.582 -0.257 -0.008 H8 KYA 19 KYA H9 H9 H 0 1 N N N -26.003 6.955 -5.757 -3.684 -2.545 0.011 H9 KYA 20 KYA HO3 HO3 H 0 1 N N N -17.316 5.744 -5.932 4.254 -1.715 0.012 HO3 KYA 21 # # 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 KYA N C2 DOUB Y N 1 KYA N C7 SING Y N 2 KYA C1 C2 SING Y N 3 KYA C1 C3 DOUB Y N 4 KYA C1 C4 SING Y N 5 KYA O1 C3 SING N N 6 KYA C2 C5 SING Y N 7 KYA O2 C10 DOUB N N 8 KYA C3 C6 SING Y N 9 KYA O3 C10 SING N N 10 KYA C4 C8 DOUB Y N 11 KYA C5 C9 DOUB Y N 12 KYA C6 C7 DOUB Y N 13 KYA C7 C10 SING N N 14 KYA C8 C9 SING Y N 15 KYA O1 HO1 SING N N 16 KYA C4 H4 SING N N 17 KYA C5 H5 SING N N 18 KYA C6 H6 SING N N 19 KYA C8 H8 SING N N 20 KYA C9 H9 SING N N 21 KYA O3 HO3 SING N N 22 # # 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 KYA SMILES ACDLabs 12.01 "O=C(O)c1nc2ccccc2c(O)c1" KYA SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1cc(O)c2ccccc2n1" KYA SMILES CACTVS 3.370 "OC(=O)c1cc(O)c2ccccc2n1" KYA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(cc(n2)C(=O)O)O" KYA SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(cc(n2)C(=O)O)O" KYA InChI InChI 1.03 "InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)" KYA InChIKey InChI 1.03 HCZHHEIFKROPDY-UHFFFAOYSA-N # # 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 KYA "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxyquinoline-2-carboxylic acid" KYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-hydroxyquinoline-2-carboxylic 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 KYA "Create component" 2011-03-15 PDBJ KYA "Modify aromatic_flag" 2011-06-04 RCSB KYA "Modify descriptor" 2011-06-04 RCSB KYA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KYA _pdbx_chem_comp_synonyms.name "Kynurenic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##