data_Q92 # _chem_comp.id Q92 _chem_comp.name "3-quinolin-6-ylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 249.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q92 _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 5QAX _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 Q92 N N1 N 0 1 Y N N 126.297 -100.424 33.085 -4.369 -1.361 0.000 N Q92 1 Q92 C C1 C 0 1 N N N 131.953 -103.896 27.178 4.399 -0.846 -0.004 C Q92 2 Q92 O O1 O 0 1 N N N 132.505 -104.189 26.093 4.183 -2.041 -0.001 O Q92 3 Q92 C1 C2 C 0 1 Y N N 130.737 -103.003 27.126 3.271 0.109 -0.001 C1 Q92 4 Q92 C10 C3 C 0 1 Y N N 126.983 -100.385 34.218 -5.389 -0.538 -0.003 C10 Q92 5 Q92 C11 C4 C 0 1 Y N N 128.345 -100.634 34.320 -5.216 0.845 -0.005 C11 Q92 6 Q92 C12 C5 C 0 1 Y N N 129.039 -100.938 33.191 -3.957 1.373 -0.005 C12 Q92 7 Q92 C13 C6 C 0 1 Y N N 128.374 -100.997 31.951 -2.863 0.486 -0.002 C13 Q92 8 Q92 C14 C7 C 0 1 Y N N 129.016 -101.312 30.731 -1.543 0.958 -0.000 C14 Q92 9 Q92 C15 C8 C 0 1 Y N N 130.139 -102.565 28.305 1.958 -0.361 0.003 C15 Q92 10 Q92 C2 C9 C 0 1 Y N N 130.194 -102.624 25.905 3.517 1.484 0.002 C2 Q92 11 Q92 C3 C10 C 0 1 Y N N 129.075 -101.816 25.863 2.464 2.376 0.004 C3 Q92 12 Q92 C4 C11 C 0 1 Y N N 128.482 -101.384 27.036 1.161 1.915 0.003 C4 Q92 13 Q92 C5 C12 C 0 1 Y N N 128.999 -101.760 28.276 0.902 0.545 0.005 C5 Q92 14 Q92 C6 C13 C 0 1 Y N N 128.317 -101.369 29.537 -0.498 0.053 0.003 C6 Q92 15 Q92 C7 C14 C 0 1 Y N N 126.948 -101.091 29.554 -0.752 -1.327 0.006 C7 Q92 16 Q92 C8 C15 C 0 1 Y N N 126.294 -100.782 30.708 -2.024 -1.803 0.004 C8 Q92 17 Q92 C9 C16 C 0 1 Y N N 126.987 -100.730 31.937 -3.111 -0.910 0.001 C9 Q92 18 Q92 O1 O2 O 0 1 N N N 132.338 -104.295 28.303 5.667 -0.390 -0.008 O1 Q92 19 Q92 H5 H1 H 0 1 N N N 126.446 -100.143 35.123 -6.391 -0.942 -0.004 H5 Q92 20 Q92 H6 H2 H 0 1 N N N 128.843 -100.587 35.277 -6.077 1.497 -0.008 H6 Q92 21 Q92 H7 H3 H 0 1 N N N 130.100 -101.134 33.245 -3.804 2.443 -0.007 H7 Q92 22 Q92 H8 H4 H 0 1 N N N 130.077 -101.513 30.730 -1.345 2.020 -0.003 H8 Q92 23 Q92 H9 H5 H 0 1 N N N 130.563 -102.852 29.256 1.762 -1.423 0.005 H9 Q92 24 Q92 H H6 H 0 1 N N N 130.648 -102.962 24.986 4.533 1.850 0.003 H Q92 25 Q92 H1 H7 H 0 1 N N N 128.661 -101.520 24.910 2.658 3.438 0.007 H1 Q92 26 Q92 H2 H8 H 0 1 N N N 127.610 -100.749 26.991 0.341 2.618 0.004 H2 Q92 27 Q92 H3 H9 H 0 1 N N N 126.394 -101.122 28.628 0.076 -2.021 0.009 H3 Q92 28 Q92 H4 H10 H 0 1 N N N 125.234 -100.575 30.683 -2.201 -2.868 0.006 H4 Q92 29 Q92 H10 H11 H 0 1 N N N 133.104 -104.847 28.199 6.371 -1.053 -0.009 H10 Q92 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 Q92 C3 C2 DOUB Y N 1 Q92 C3 C4 SING Y N 2 Q92 C2 C1 SING Y N 3 Q92 O C DOUB N N 4 Q92 C4 C5 DOUB Y N 5 Q92 C1 C SING N N 6 Q92 C1 C15 DOUB Y N 7 Q92 C O1 SING N N 8 Q92 C5 C15 SING Y N 9 Q92 C5 C6 SING N N 10 Q92 C6 C7 DOUB Y N 11 Q92 C6 C14 SING Y N 12 Q92 C7 C8 SING Y N 13 Q92 C8 C9 DOUB Y N 14 Q92 C14 C13 DOUB Y N 15 Q92 C9 C13 SING Y N 16 Q92 C9 N SING Y N 17 Q92 C13 C12 SING Y N 18 Q92 N C10 DOUB Y N 19 Q92 C12 C11 DOUB Y N 20 Q92 C10 C11 SING Y N 21 Q92 C10 H5 SING N N 22 Q92 C11 H6 SING N N 23 Q92 C12 H7 SING N N 24 Q92 C14 H8 SING N N 25 Q92 C15 H9 SING N N 26 Q92 C2 H SING N N 27 Q92 C3 H1 SING N N 28 Q92 C4 H2 SING N N 29 Q92 C7 H3 SING N N 30 Q92 C8 H4 SING N N 31 Q92 O1 H10 SING N N 32 # 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 Q92 InChI InChI 1.03 "InChI=1S/C16H11NO2/c18-16(19)14-4-1-3-11(10-14)12-6-7-15-13(9-12)5-2-8-17-15/h1-10H,(H,18,19)" Q92 InChIKey InChI 1.03 NVUDTXCAUAPCDL-UHFFFAOYSA-N Q92 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccc3ncccc3c2" Q92 SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccc3ncccc3c2" Q92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cccn3" Q92 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cccn3" # 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 Q92 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-quinolin-6-ylbenzoic 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 Q92 "Create component" 2017-07-27 RCSB Q92 "Initial release" 2018-01-10 RCSB #