data_GJP # _chem_comp.id GJP _chem_comp.name "4-hydroxyquinoline-3-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 2018-05-24 _chem_comp.pdbx_modified_date 2019-05-24 _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 GJP _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 6DIM _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 GJP C4 C1 C 0 1 Y N N -9.168 -1.054 99.943 -1.385 -0.941 0.001 C4 GJP 1 GJP C5 C2 C 0 1 Y N N -9.328 -1.634 101.223 -2.750 -1.273 0.004 C5 GJP 2 GJP C6 C3 C 0 1 Y N N -8.584 -1.160 102.297 -3.687 -0.285 -0.000 C6 GJP 3 GJP C7 C4 C 0 1 Y N N -7.680 -0.112 102.109 -3.316 1.057 -0.008 C7 GJP 4 GJP C8 C5 C 0 1 Y N N -7.523 0.460 100.850 -2.002 1.417 -0.012 C8 GJP 5 GJP C9 C6 C 0 1 Y N N -8.279 -0.019 99.758 -1.011 0.424 -0.007 C9 GJP 6 GJP C10 C7 C 0 1 Y N N -8.147 0.538 98.464 0.362 0.760 -0.010 C10 GJP 7 GJP C3 C8 C 0 1 Y N N -9.789 -1.018 97.697 0.830 -1.615 0.009 C3 GJP 8 GJP N N1 N 0 1 Y N N -9.892 -1.523 98.912 -0.447 -1.898 0.011 N GJP 9 GJP C1 C9 C 0 1 N N N -8.836 0.582 95.977 2.735 -0.002 -0.008 C1 GJP 10 GJP C2 C10 C 0 1 Y N N -8.917 0.032 97.410 1.291 -0.288 -0.005 C2 GJP 11 GJP O1 O1 O 0 1 N N N -8.632 1.806 95.767 3.622 -1.016 0.003 O1 GJP 12 GJP O2 O2 O 0 1 N N N -8.976 -0.191 94.985 3.126 1.148 -0.020 O2 GJP 13 GJP O3 O3 O 0 1 N N N -7.245 1.591 98.263 0.765 2.051 -0.018 O3 GJP 14 GJP H1 H1 H 0 1 N N N -10.028 -2.444 101.366 -3.055 -2.309 0.010 H1 GJP 15 GJP H2 H2 H 0 1 N N N -8.705 -1.601 103.275 -4.735 -0.547 0.002 H2 GJP 16 GJP H3 H3 H 0 1 N N N -7.101 0.256 102.943 -4.079 1.821 -0.012 H3 GJP 17 GJP H4 H4 H 0 1 N N N -6.823 1.270 100.708 -1.725 2.460 -0.019 H4 GJP 18 GJP H5 H5 H 0 1 N N N -10.396 -1.429 96.904 1.548 -2.422 0.018 H5 GJP 19 GJP H6 H6 H 0 1 N N N -8.614 1.968 94.831 4.560 -0.779 0.001 H6 GJP 20 GJP H7 H7 H 0 1 N N N -6.814 1.800 99.083 0.883 2.431 0.863 H7 GJP 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 GJP O2 C1 DOUB N N 1 GJP O1 C1 SING N N 2 GJP C1 C2 SING N N 3 GJP C2 C3 DOUB Y N 4 GJP C2 C10 SING Y N 5 GJP C3 N SING Y N 6 GJP O3 C10 SING N N 7 GJP C10 C9 DOUB Y N 8 GJP N C4 DOUB Y N 9 GJP C9 C4 SING Y N 10 GJP C9 C8 SING Y N 11 GJP C4 C5 SING Y N 12 GJP C8 C7 DOUB Y N 13 GJP C5 C6 DOUB Y N 14 GJP C7 C6 SING Y N 15 GJP C5 H1 SING N N 16 GJP C6 H2 SING N N 17 GJP C7 H3 SING N N 18 GJP C8 H4 SING N N 19 GJP C3 H5 SING N N 20 GJP O1 H6 SING N N 21 GJP O3 H7 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 GJP SMILES ACDLabs 12.01 "c12ccccc1c(c(cn2)C(O)=O)O" GJP InChI InChI 1.03 "InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)" GJP InChIKey InChI 1.03 ILNJBIQQAIIMEY-UHFFFAOYSA-N GJP SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cnc2ccccc2c1O" GJP SMILES CACTVS 3.385 "OC(=O)c1cnc2ccccc2c1O" GJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c(cn2)C(=O)O)O" GJP SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c(cn2)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 GJP "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxyquinoline-3-carboxylic acid" GJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-oxidanylquinoline-3-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 GJP "Create component" 2018-05-24 RCSB GJP "Initial release" 2019-05-29 RCSB ##