data_4KL # _chem_comp.id 4KL _chem_comp.name "Xanthuric acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-31 _chem_comp.pdbx_modified_date 2020-06-17 _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 205.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KL _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 4Z3K _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 4KL OAL O1 O 0 1 N N N -21.036 113.336 -26.692 0.413 -3.163 0.034 OAL 4KL 1 4KL CAJ C1 C 0 1 Y N N -21.255 114.592 -27.056 0.100 -1.843 0.020 CAJ 4KL 2 4KL CAI C2 C 0 1 Y N N -22.525 115.094 -27.415 -1.217 -1.424 0.016 CAI 4KL 3 4KL CAH C3 C 0 1 Y N N -22.597 116.435 -27.836 -1.507 -0.054 0.001 CAH 4KL 4 4KL CAM C4 C 0 1 N N N -23.776 117.011 -28.245 -2.922 0.386 -0.002 CAM 4KL 5 4KL OAN O2 O 0 1 N N N -24.837 116.327 -28.321 -3.218 1.699 -0.016 OAN 4KL 6 4KL OAO O3 O 0 1 N N N -23.714 118.187 -28.773 -3.814 -0.438 0.008 OAO 4KL 7 4KL NAG N1 N 0 1 Y N N -21.476 117.221 -27.927 -0.550 0.855 -0.010 NAG 4KL 8 4KL CAD C5 C 0 1 Y N N -20.255 116.727 -27.642 0.738 0.513 -0.007 CAD 4KL 9 4KL CAE C6 C 0 1 Y N N -20.114 115.385 -27.199 1.111 -0.855 0.014 CAE 4KL 10 4KL CAF C7 C 0 1 Y N N -18.859 114.863 -26.932 2.468 -1.204 0.017 CAF 4KL 11 4KL CAA C8 C 0 1 Y N N -17.741 115.668 -27.080 3.419 -0.228 0.000 CAA 4KL 12 4KL CAB C9 C 0 1 Y N N -17.885 117.001 -27.500 3.062 1.118 -0.020 CAB 4KL 13 4KL CAC C10 C 0 1 Y N N -19.125 117.536 -27.771 1.750 1.498 -0.019 CAC 4KL 14 4KL OAK O4 O 0 1 N N N -19.292 118.863 -28.233 1.421 2.815 -0.033 OAK 4KL 15 4KL H1 H1 H 0 1 N N N -20.114 113.219 -26.495 0.503 -3.555 -0.846 H1 4KL 16 4KL H2 H2 H 0 1 N N N -23.407 114.473 -27.368 -2.018 -2.149 0.024 H2 4KL 17 4KL H3 H3 H 0 1 N N N -25.497 116.817 -28.797 -4.155 1.938 -0.018 H3 4KL 18 4KL H4 H4 H 0 1 N N N -18.753 113.837 -26.611 2.760 -2.244 0.033 H4 4KL 19 4KL H5 H5 H 0 1 N N N -16.758 115.271 -26.872 4.464 -0.501 0.003 H5 4KL 20 4KL H6 H6 H 0 1 N N N -17.006 117.618 -27.613 3.835 1.872 -0.033 H6 4KL 21 4KL H7 H7 H 0 1 N N N -18.446 119.294 -28.272 1.327 3.207 0.846 H7 4KL 22 # # 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 4KL OAO CAM DOUB N N 1 4KL OAN CAM SING N N 2 4KL CAM CAH SING N N 3 4KL OAK CAC SING N N 4 4KL NAG CAH DOUB Y N 5 4KL NAG CAD SING Y N 6 4KL CAH CAI SING Y N 7 4KL CAC CAD DOUB Y N 8 4KL CAC CAB SING Y N 9 4KL CAD CAE SING Y N 10 4KL CAB CAA DOUB Y N 11 4KL CAI CAJ DOUB Y N 12 4KL CAE CAJ SING Y N 13 4KL CAE CAF DOUB Y N 14 4KL CAA CAF SING Y N 15 4KL CAJ OAL SING N N 16 4KL OAL H1 SING N N 17 4KL CAI H2 SING N N 18 4KL OAN H3 SING N N 19 4KL CAF H4 SING N N 20 4KL CAA H5 SING N N 21 4KL CAB H6 SING N N 22 4KL OAK H7 SING N N 23 # # 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 4KL SMILES ACDLabs 12.01 "Oc1cc(C(O)=O)nc2c1cccc2O" 4KL InChI InChI 1.03 "InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)" 4KL InChIKey InChI 1.03 FBZONXHGGPHHIY-UHFFFAOYSA-N 4KL SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(O)c2cccc(O)c2n1" 4KL SMILES CACTVS 3.385 "OC(=O)c1cc(O)c2cccc(O)c2n1" 4KL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc(nc2c(c1)O)C(=O)O)O" 4KL SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc(nc2c(c1)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 4KL "SYSTEMATIC NAME" ACDLabs 12.01 "4,8-dihydroxyquinoline-2-carboxylic acid" 4KL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4,8-bis(oxidanyl)quinoline-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 4KL "Create component" 2015-03-31 EBI 4KL "Initial release" 2015-11-18 RCSB 4KL "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 4KL Xanthurenate ? ? 2 4KL "8-Hydroxykynurenic acid" ? ? 3 4KL "4,8-Dihydroxyquinaldic acid" ? ? ##