data_GNY # _chem_comp.id GNY _chem_comp.name "4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-30 _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 231.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNY _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 6DJE _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 GNY C15 C1 C 0 1 Y N N 6.229 -13.905 -34.307 -1.070 1.524 0.002 C15 GNY 1 GNY C17 C2 C 0 1 Y N N 6.769 -14.785 -32.221 0.792 0.147 -0.002 C17 GNY 2 GNY C01 C3 C 0 1 N N N 6.507 -18.175 -32.201 3.955 1.204 1.257 C01 GNY 3 GNY C02 C4 C 0 1 N N N 5.715 -17.021 -31.596 3.074 1.222 0.007 C02 GNY 4 GNY C03 C5 C 0 1 N N N 4.950 -17.489 -30.357 3.959 1.218 -1.241 C03 GNY 5 GNY C04 C6 C 0 1 Y N N 6.615 -15.823 -31.276 2.189 0.002 -0.001 C04 GNY 6 GNY C05 C7 C 0 1 Y N N 7.288 -15.756 -30.064 2.741 -1.242 -0.006 C05 GNY 7 GNY C06 C8 C 0 1 Y N N 8.111 -14.667 -29.774 1.942 -2.383 -0.013 C06 GNY 8 GNY C07 C9 C 0 1 Y N N 8.262 -13.644 -30.706 0.583 -2.282 -0.014 C07 GNY 9 GNY C08 C10 C 0 1 Y N N 7.580 -13.711 -31.938 -0.018 -1.014 -0.009 C08 GNY 10 GNY C09 C11 C 0 1 Y N N 7.725 -12.675 -32.879 -1.424 -0.871 -0.010 C09 GNY 11 GNY C11 C12 C 0 1 Y N N 7.026 -12.788 -34.082 -1.949 0.427 -0.005 C11 GNY 12 GNY C12 C13 C 0 1 N N N 7.127 -11.730 -35.179 -3.405 0.641 -0.005 C12 GNY 13 GNY N16 N1 N 0 1 Y N N 6.116 -14.856 -33.395 0.228 1.362 0.003 N16 GNY 14 GNY O10 O1 O 0 1 N N N 8.424 -11.736 -32.629 -2.237 -1.953 -0.017 O10 GNY 15 GNY O13 O2 O 0 1 N N N 7.368 -10.532 -34.892 -3.902 1.894 0.001 O13 GNY 16 GNY O14 O3 O 0 1 N N N 6.980 -12.069 -36.389 -4.159 -0.312 -0.011 O14 GNY 17 GNY H2 H2 H 0 1 N N N 5.828 -19.013 -32.416 3.325 1.208 2.146 H2 GNY 18 GNY H3 H3 H 0 1 N N N 6.985 -17.842 -33.134 4.574 0.307 1.253 H3 GNY 19 GNY H4 H4 H 0 1 N N N 7.279 -18.502 -31.489 4.596 2.087 1.263 H4 GNY 20 GNY H5 H5 H 0 1 N N N 4.976 -16.694 -32.342 2.456 2.120 0.010 H5 GNY 21 GNY H6 H6 H 0 1 N N N 4.385 -16.645 -29.934 4.577 0.320 -1.245 H6 GNY 22 GNY H7 H7 H 0 1 N N N 4.253 -18.292 -30.638 3.331 1.230 -2.132 H7 GNY 23 GNY H8 H8 H 0 1 N N N 5.662 -17.866 -29.608 4.599 2.100 -1.236 H8 GNY 24 GNY H9 H9 H 0 1 N N N 7.174 -16.551 -29.342 3.816 -1.347 -0.006 H9 GNY 25 GNY H10 H10 H 0 1 N N N 8.630 -14.618 -28.828 2.405 -3.359 -0.018 H10 GNY 26 GNY H11 H11 H 0 1 N N N 8.900 -12.801 -30.486 -0.028 -3.172 -0.020 H11 GNY 27 GNY H13 H13 H 0 1 N N N 7.407 -10.017 -35.689 -4.865 1.984 0.000 H13 GNY 28 GNY H1 H1 H 0 1 N N N 5.694 -13.997 -35.241 -1.477 2.524 0.001 H1 GNY 29 GNY H12 H12 H 0 1 N N N 8.808 -11.847 -31.767 -2.474 -2.272 0.864 H12 GNY 30 # # 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 GNY O14 C12 DOUB N N 1 GNY C12 O13 SING N N 2 GNY C12 C11 SING N N 3 GNY C15 C11 SING Y N 4 GNY C15 N16 DOUB Y N 5 GNY C11 C09 DOUB Y N 6 GNY N16 C17 SING Y N 7 GNY C09 O10 SING N N 8 GNY C09 C08 SING Y N 9 GNY C17 C08 DOUB Y N 10 GNY C17 C04 SING Y N 11 GNY C01 C02 SING N N 12 GNY C08 C07 SING Y N 13 GNY C02 C04 SING N N 14 GNY C02 C03 SING N N 15 GNY C04 C05 DOUB Y N 16 GNY C07 C06 DOUB Y N 17 GNY C05 C06 SING Y N 18 GNY C01 H2 SING N N 19 GNY C01 H3 SING N N 20 GNY C01 H4 SING N N 21 GNY C02 H5 SING N N 22 GNY C03 H6 SING N N 23 GNY C03 H7 SING N N 24 GNY C03 H8 SING N N 25 GNY C05 H9 SING N N 26 GNY C06 H10 SING N N 27 GNY C07 H11 SING N N 28 GNY O13 H13 SING N N 29 GNY C15 H1 SING N N 30 GNY O10 H12 SING N N 31 # # 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 GNY SMILES ACDLabs 12.01 "c2c(c(c1c(c(C(C)C)ccc1)n2)O)C(O)=O" GNY InChI InChI 1.03 "InChI=1S/C13H13NO3/c1-7(2)8-4-3-5-9-11(8)14-6-10(12(9)15)13(16)17/h3-7H,1-2H3,(H,14,15)(H,16,17)" GNY InChIKey InChI 1.03 KGDOGYITTVCUJA-UHFFFAOYSA-N GNY SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cccc2c(O)c(cnc12)C(O)=O" GNY SMILES CACTVS 3.385 "CC(C)c1cccc2c(O)c(cnc12)C(O)=O" GNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc2c1ncc(c2O)C(=O)O" GNY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc2c1ncc(c2O)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 GNY "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid" GNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-oxidanyl-8-propan-2-yl-quinoline-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 GNY "Create component" 2018-05-30 RCSB GNY "Initial release" 2019-05-29 RCSB ##