data_HQU # _chem_comp.id HQU _chem_comp.name "3-HYDROXYQUINALDIC 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 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 HQU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 193D _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 HQU N1 N1 N 0 1 Y N N 1.295 -4.511 11.908 1.034 -0.001 0.163 N1 HQU 1 HQU C2 C2 C 0 1 Y N N 2.602 -4.810 11.823 0.166 0.007 1.156 C2 HQU 2 HQU C3 C3 C 0 1 Y N N 3.142 -5.113 10.567 -1.221 0.011 0.917 C3 HQU 3 HQU C4 C4 C 0 1 Y N N 2.359 -5.101 9.448 -1.688 0.017 -0.382 C4 HQU 4 HQU C5 C5 C 0 1 Y N N 0.114 -4.743 8.492 -1.148 0.008 -2.770 C5 HQU 5 HQU C6 C6 C 0 1 Y N N -1.236 -4.420 8.707 -0.209 -0.000 -3.755 C6 HQU 6 HQU C7 C7 C 0 1 Y N N -1.707 -4.135 9.994 1.151 -0.011 -3.447 C7 HQU 7 HQU C8 C8 C 0 1 Y N N -0.831 -4.169 11.078 1.579 -0.011 -2.157 C8 HQU 8 HQU C9 C9 C 0 1 Y N N 0.501 -4.489 10.837 0.639 -0.001 -1.107 C9 HQU 9 HQU C10 C10 C 0 1 Y N N 1.022 -4.790 9.563 -0.745 0.008 -1.424 C10 HQU 10 HQU C C C 0 1 N N N 3.320 -4.777 13.022 0.660 0.006 2.551 C HQU 11 HQU O1 O1 O 0 1 N N N 4.520 -5.060 12.975 -0.127 0.014 3.474 O1 HQU 12 HQU O2 O2 O 0 1 N Y N 2.643 -4.452 14.098 1.985 -0.003 2.795 O2 HQU 13 HQU O3 O3 O 0 1 N N N 4.488 -5.420 10.452 -2.093 0.019 1.957 O3 HQU 14 HQU H4 H4 H 0 1 N N N 2.800 -5.339 8.492 -2.747 0.026 -0.592 H4 HQU 15 HQU H5 H5 H 0 1 N N N 0.457 -4.958 7.491 -2.198 0.017 -3.022 H5 HQU 16 HQU H6 H6 H 0 1 N N N -1.916 -4.387 7.869 -0.521 -0.000 -4.789 H6 HQU 17 HQU H7 H7 H 0 1 N N N -2.747 -3.891 10.151 1.876 -0.018 -4.247 H7 HQU 18 HQU H8 H8 H 0 1 N N N -1.179 -3.956 12.079 2.637 -0.018 -1.937 H8 HQU 19 HQU HO2 HO2 H 0 1 N N N 3.130 -4.429 14.912 2.308 -0.004 3.707 HO2 HQU 20 HQU HO3 HO3 H 0 1 N N N 4.920 -5.296 11.322 -2.283 -0.904 2.170 HO3 HQU 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 HQU N1 C2 DOUB Y N 1 HQU N1 C9 SING Y N 2 HQU C2 C3 SING Y N 3 HQU C2 C SING N N 4 HQU C3 C4 DOUB Y N 5 HQU C3 O3 SING N N 6 HQU C4 C10 SING Y N 7 HQU C4 H4 SING N N 8 HQU C5 C6 DOUB Y N 9 HQU C5 C10 SING Y N 10 HQU C5 H5 SING N N 11 HQU C6 C7 SING Y N 12 HQU C6 H6 SING N N 13 HQU C7 C8 DOUB Y N 14 HQU C7 H7 SING N N 15 HQU C8 C9 SING Y N 16 HQU C8 H8 SING N N 17 HQU C9 C10 DOUB Y N 18 HQU C O1 DOUB N N 19 HQU C O2 SING N N 20 HQU O2 HO2 SING N N 21 HQU 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 HQU SMILES ACDLabs 10.04 "O=C(O)c1nc2ccccc2cc1O" HQU SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1nc2ccccc2cc1O" HQU SMILES CACTVS 3.341 "OC(=O)c1nc2ccccc2cc1O" HQU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(c(n2)C(=O)O)O" HQU SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(c(n2)C(=O)O)O" HQU InChI InChI 1.03 "InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14)" HQU InChIKey InChI 1.03 WHKZBVQIMVUGIH-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 HQU "SYSTEMATIC NAME" ACDLabs 10.04 "3-hydroxyquinoline-2-carboxylic acid" HQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-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 HQU "Create component" 1999-07-08 RCSB HQU "Modify descriptor" 2011-06-04 RCSB #