data_GNV # _chem_comp.id GNV _chem_comp.name "4-hydroxyquinoline-3,8-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H7 N O5" _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 233.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNV _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 6DJF _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 GNV C13 C1 C 0 1 Y N N -8.394 -14.569 29.430 -1.913 2.507 -0.011 C13 GNV 1 GNV C15 C2 C 0 1 Y N N -7.690 -13.797 31.615 0.016 1.082 -0.008 C15 GNV 2 GNV C02 C3 C 0 1 N N N -6.989 -12.020 34.913 3.368 -0.647 -0.006 C02 GNV 3 GNV C04 C4 C 0 1 Y N N -6.984 -13.042 33.779 1.916 -0.401 -0.005 C04 GNV 4 GNV C05 C5 C 0 1 Y N N -6.259 -14.223 33.887 1.014 -1.477 0.001 C05 GNV 5 GNV C07 C6 C 0 1 Y N N -6.939 -14.936 31.789 -0.816 -0.062 -0.002 C07 GNV 6 GNV C08 C7 C 0 1 Y N N -6.907 -15.917 30.770 -2.222 0.115 -0.001 C08 GNV 7 GNV C09 C8 C 0 1 N N N -6.081 -17.191 30.944 -3.118 -1.055 0.004 C09 GNV 8 GNV C12 C9 C 0 1 Y N N -7.634 -15.726 29.603 -2.749 1.401 -0.005 C12 GNV 9 GNV C14 C10 C 0 1 Y N N -8.429 -13.604 30.432 -0.555 2.363 -0.012 C14 GNV 10 GNV C16 C11 C 0 1 Y N N -7.724 -12.819 32.623 1.420 0.909 -0.009 C16 GNV 11 GNV N06 N1 N 0 1 Y N N -6.236 -15.131 32.921 -0.281 -1.286 0.002 N06 GNV 12 GNV O01 O1 O 0 1 N N N -7.416 -10.857 34.705 4.142 0.290 -0.011 O01 GNV 13 GNV O03 O2 O 0 1 N N N -6.588 -12.346 36.061 3.837 -1.910 -0.001 O03 GNV 14 GNV O10 O3 O 0 1 N N N -5.899 -17.668 32.097 -4.454 -0.880 0.006 O10 GNV 15 GNV O11 O4 O 0 1 N N N -5.589 -17.764 29.932 -2.652 -2.177 0.008 O11 GNV 16 GNV O17 O5 O 0 1 N N N -8.371 -11.831 32.481 2.255 1.972 -0.015 O17 GNV 17 GNV H1 H1 H 0 1 N N N -8.955 -14.422 28.519 -2.342 3.499 -0.019 H1 GNV 18 GNV H4 H4 H 0 1 N N N -7.611 -16.476 28.826 -3.820 1.540 -0.004 H4 GNV 19 GNV H5 H5 H 0 1 N N N -9.021 -12.710 30.303 0.080 3.236 -0.016 H5 GNV 20 GNV H6 H6 H 0 1 N N N -6.674 -11.605 36.649 4.798 -2.021 -0.001 H6 GNV 21 GNV H7 H7 H 0 1 N N N -5.373 -18.457 32.034 -5.001 -1.677 0.009 H7 GNV 22 GNV H2 H2 H 0 1 N N N -8.211 -11.240 33.208 2.499 2.285 0.867 H2 GNV 23 GNV H3 H3 H 0 1 N N N -5.695 -14.407 34.789 1.398 -2.487 0.005 H3 GNV 24 # # 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 GNV C13 C12 DOUB Y N 1 GNV C13 C14 SING Y N 2 GNV C12 C08 SING Y N 3 GNV O11 C09 DOUB N N 4 GNV C14 C15 DOUB Y N 5 GNV C08 C09 SING N N 6 GNV C08 C07 DOUB Y N 7 GNV C09 O10 SING N N 8 GNV C15 C07 SING Y N 9 GNV C15 C16 SING Y N 10 GNV C07 N06 SING Y N 11 GNV O17 C16 SING N N 12 GNV C16 C04 DOUB Y N 13 GNV N06 C05 DOUB Y N 14 GNV C04 C05 SING Y N 15 GNV C04 C02 SING N N 16 GNV O01 C02 DOUB N N 17 GNV C02 O03 SING N N 18 GNV C13 H1 SING N N 19 GNV C12 H4 SING N N 20 GNV C14 H5 SING N N 21 GNV O03 H6 SING N N 22 GNV O10 H7 SING N N 23 GNV O17 H2 SING N N 24 GNV C05 H3 SING N N 25 # # 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 GNV SMILES ACDLabs 12.01 "c2cc(c1c(c(c(C(O)=O)cn1)O)c2)C(O)=O" GNV InChI InChI 1.03 "InChI=1S/C11H7NO5/c13-9-5-2-1-3-6(10(14)15)8(5)12-4-7(9)11(16)17/h1-4H,(H,12,13)(H,14,15)(H,16,17)" GNV InChIKey InChI 1.03 YYLVBIBWUBXXRA-UHFFFAOYSA-N GNV SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc2c(O)c(cnc12)C(O)=O" GNV SMILES CACTVS 3.385 "OC(=O)c1cccc2c(O)c(cnc12)C(O)=O" GNV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)C(=O)O)ncc(c2O)C(=O)O" GNV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)C(=O)O)ncc(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 GNV "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxyquinoline-3,8-dicarboxylic acid" GNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-oxidanylquinoline-3,8-dicarboxylic 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 GNV "Create component" 2018-05-30 RCSB GNV "Initial release" 2019-05-29 RCSB ##