data_8HQ # _chem_comp.id 8HQ _chem_comp.name "8-hydroxyquinoline-4-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-12 _chem_comp.pdbx_modified_date 2014-09-05 _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 8HQ _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 4BIS _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 8HQ OAB OAB O 0 1 N N N 45.306 -55.400 -30.329 2.505 1.603 -0.112 OAB 8HQ 1 8HQ OAA OAA O 0 1 N N N 44.281 -55.217 -28.431 3.721 -0.243 0.092 OAA 8HQ 2 8HQ OAC OAC O 0 1 N N N 40.206 -57.256 -33.668 -3.558 -0.610 0.026 OAC 8HQ 3 8HQ CAD CAD C 0 1 Y N N 41.980 -54.554 -29.944 1.292 -1.771 -0.018 CAD 8HQ 4 8HQ CAE CAE C 0 1 Y N N 40.763 -54.627 -30.611 0.087 -2.469 -0.013 CAE 8HQ 5 8HQ CAF CAF C 0 1 Y N N 42.453 -58.094 -33.467 -2.472 1.497 0.032 CAF 8HQ 6 8HQ CAG CAG C 0 1 Y N N 43.676 -58.033 -32.810 -1.308 2.259 0.028 CAG 8HQ 7 8HQ CAH CAH C 0 1 Y N N 43.018 -55.393 -30.330 1.280 -0.382 -0.009 CAH 8HQ 8 8HQ NAI NAI N 0 1 Y N N 40.595 -55.539 -31.660 -1.069 -1.853 -0.001 NAI 8HQ 9 8HQ CAK CAK C 0 1 Y N N 41.426 -57.248 -33.068 -2.415 0.122 0.022 CAK 8HQ 10 8HQ CAL CAL C 0 1 Y N N 43.861 -57.133 -31.766 -0.081 1.664 0.015 CAL 8HQ 11 8HQ CA0 CA0 C 0 1 N N N 44.243 -55.334 -29.674 2.537 0.393 -0.014 CA0 8HQ 12 8HQ CAM CAM C 0 1 Y N N 42.827 -56.290 -31.373 0.018 0.268 0.004 CAM 8HQ 13 8HQ CAN CAN C 0 1 Y N N 41.601 -56.346 -32.027 -1.158 -0.522 0.008 CAN 8HQ 14 8HQ HAA HAA H 0 1 N N N 45.186 -55.193 -28.142 4.516 0.307 0.084 HAA 8HQ 15 8HQ HAD HAD H 0 1 N N N 42.117 -53.853 -29.134 2.230 -2.306 -0.024 HAD 8HQ 16 8HQ HAE HAE H 0 1 N N N 39.948 -53.981 -30.321 0.106 -3.549 -0.021 HAE 8HQ 17 8HQ HAF HAF H 0 1 N N N 42.303 -58.791 -34.278 -3.432 1.990 0.042 HAF 8HQ 18 8HQ HAG HAG H 0 1 N N N 44.483 -58.685 -33.110 -1.377 3.337 0.036 HAG 8HQ 19 8HQ HAL HAL H 0 1 N N N 44.813 -57.088 -31.258 0.813 2.270 0.011 HAL 8HQ 20 8HQ HOC HOC H 0 1 N N N 39.645 -56.610 -33.255 -3.897 -0.817 -0.856 HOC 8HQ 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 8HQ OAA CA0 SING N N 1 8HQ OAB CA0 DOUB N N 2 8HQ OAC CAK SING N N 3 8HQ CAD CAE SING Y N 4 8HQ CAD CAH DOUB Y N 5 8HQ CAE NAI DOUB Y N 6 8HQ CAF CAG DOUB Y N 7 8HQ CAF CAK SING Y N 8 8HQ CAG CAL SING Y N 9 8HQ CAH CAM SING Y N 10 8HQ CAH CA0 SING N N 11 8HQ NAI CAN SING Y N 12 8HQ CAK CAN DOUB Y N 13 8HQ CAL CAM DOUB Y N 14 8HQ CAM CAN SING Y N 15 8HQ OAC HOC SING N N 16 8HQ OAA HAA SING N N 17 8HQ CAD HAD SING N N 18 8HQ CAE HAE SING N N 19 8HQ CAF HAF SING N N 20 8HQ CAG HAG SING N N 21 8HQ CAL HAL 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 8HQ SMILES ACDLabs 12.01 "O=C(O)c1c2cccc(O)c2ncc1" 8HQ InChI InChI 1.03 "InChI=1S/C10H7NO3/c12-8-3-1-2-6-7(10(13)14)4-5-11-9(6)8/h1-5,12H,(H,13,14)" 8HQ InChIKey InChI 1.03 KPTUKANGPPVLMD-UHFFFAOYSA-N 8HQ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccnc2c(O)cccc12" 8HQ SMILES CACTVS 3.385 "OC(=O)c1ccnc2c(O)cccc12" 8HQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(ccnc2c(c1)O)C(=O)O" 8HQ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(ccnc2c(c1)O)C(=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 8HQ "SYSTEMATIC NAME" ACDLabs 12.01 "8-hydroxyquinoline-4-carboxylic acid" 8HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "8-oxidanylquinoline-4-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 8HQ "Create component" 2013-04-12 EBI 8HQ "Initial release" 2014-02-05 RCSB 8HQ "Modify descriptor" 2014-09-05 RCSB #