data_9QK # _chem_comp.id 9QK _chem_comp.name "2-(3-fluorophenyl)quinoline-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-28 _chem_comp.pdbx_modified_date 2017-08-04 _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 267.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9QK _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 5OBJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9QK C8 C1 C 0 1 Y N N -5.975 13.761 -15.853 -3.842 1.802 0.012 C8 9QK 1 9QK N N1 N 0 1 Y N N -7.262 11.588 -11.793 -0.062 -1.177 -0.004 N 9QK 2 9QK C C2 C 0 1 N N N -6.190 7.698 -13.264 2.668 2.103 0.007 C 9QK 3 9QK O O1 O 0 1 N N N -4.921 7.450 -13.432 2.206 3.363 -0.102 O 9QK 4 9QK C1 C3 C 0 1 Y N N -6.463 9.038 -12.664 1.723 0.966 0.004 C1 9QK 5 9QK C10 C4 C 0 1 Y N N -7.326 10.507 -10.946 1.240 -1.464 -0.007 C10 9QK 6 9QK C11 C5 C 0 1 Y N N -7.823 10.721 -9.637 1.690 -2.798 -0.012 C11 9QK 7 9QK C12 C6 C 0 1 Y N N -7.896 9.676 -8.751 3.025 -3.060 -0.014 C12 9QK 8 9QK C13 C7 C 0 1 Y N N -7.483 8.408 -9.115 3.961 -2.027 -0.010 C13 9QK 9 9QK C14 C8 C 0 1 Y N N -7.006 8.165 -10.373 3.562 -0.723 -0.004 C14 9QK 10 9QK C15 C9 C 0 1 Y N N -6.923 9.213 -11.331 2.197 -0.418 -0.003 C15 9QK 11 9QK C2 C10 C 0 1 Y N N -6.387 10.147 -13.480 0.350 1.169 0.005 C2 9QK 12 9QK C3 C11 C 0 1 Y N N -6.803 11.397 -13.031 -0.510 0.061 0.002 C3 9QK 13 9QK C4 C12 C 0 1 Y N N -6.814 12.573 -13.922 -1.975 0.292 0.004 C4 9QK 14 9QK C5 C13 C 0 1 Y N N -7.718 13.617 -13.714 -2.853 -0.791 -0.000 C5 9QK 15 9QK C6 C14 C 0 1 Y N N -7.722 14.684 -14.576 -4.218 -0.569 0.002 C6 9QK 16 9QK C7 C15 C 0 1 Y N N -6.875 14.791 -15.641 -4.711 0.726 0.009 C7 9QK 17 9QK C9 C16 C 0 1 Y N N -5.943 12.666 -15.007 -2.478 1.591 0.010 C9 9QK 18 9QK F F1 F 0 1 N N N -8.617 15.681 -14.361 -5.071 -1.616 -0.001 F 9QK 19 9QK O1 O2 O 0 1 N N N -7.099 6.913 -13.579 3.861 1.900 0.109 O1 9QK 20 9QK H1 H1 H 0 1 N N N -5.291 13.812 -16.687 -4.232 2.809 0.013 H1 9QK 21 9QK H2 H2 H 0 1 N N N -4.815 6.592 -13.825 2.863 4.074 -0.094 H2 9QK 22 9QK H3 H3 H 0 1 N N N -8.145 11.707 -9.336 0.978 -3.610 -0.015 H3 9QK 23 9QK H4 H4 H 0 1 N N N -8.281 9.846 -7.756 3.365 -4.085 -0.019 H4 9QK 24 9QK H5 H5 H 0 1 N N N -7.538 7.602 -8.399 5.015 -2.263 -0.011 H5 9QK 25 9QK H6 H6 H 0 1 N N N -6.689 7.168 -10.642 4.296 0.069 0.000 H6 9QK 26 9QK H7 H7 H 0 1 N N N -5.999 10.044 -14.483 -0.053 2.171 0.010 H7 9QK 27 9QK H8 H8 H 0 1 N N N -8.407 13.585 -12.883 -2.469 -1.800 -0.005 H8 9QK 28 9QK H9 H9 H 0 1 N N N -6.906 15.650 -16.296 -5.778 0.895 0.011 H9 9QK 29 9QK H10 H10 H 0 1 N N N -5.234 11.873 -15.190 -1.801 2.433 0.013 H10 9QK 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 9QK C8 C7 DOUB Y N 1 9QK C8 C9 SING Y N 2 9QK C7 C6 SING Y N 3 9QK C9 C4 DOUB Y N 4 9QK C6 F SING N N 5 9QK C6 C5 DOUB Y N 6 9QK C4 C5 SING Y N 7 9QK C4 C3 SING N N 8 9QK O1 C DOUB N N 9 9QK C2 C3 DOUB Y N 10 9QK C2 C1 SING Y N 11 9QK O C SING N N 12 9QK C C1 SING N N 13 9QK C3 N SING Y N 14 9QK C1 C15 DOUB Y N 15 9QK N C10 DOUB Y N 16 9QK C15 C10 SING Y N 17 9QK C15 C14 SING Y N 18 9QK C10 C11 SING Y N 19 9QK C14 C13 DOUB Y N 20 9QK C11 C12 DOUB Y N 21 9QK C13 C12 SING Y N 22 9QK C8 H1 SING N N 23 9QK O H2 SING N N 24 9QK C11 H3 SING N N 25 9QK C12 H4 SING N N 26 9QK C13 H5 SING N N 27 9QK C14 H6 SING N N 28 9QK C2 H7 SING N N 29 9QK C5 H8 SING N N 30 9QK C7 H9 SING N N 31 9QK C9 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 9QK InChI InChI 1.03 "InChI=1S/C16H10FNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)" 9QK InChIKey InChI 1.03 PCKQJQMHOYYDMQ-UHFFFAOYSA-N 9QK SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(nc2ccccc12)c3cccc(F)c3" 9QK SMILES CACTVS 3.385 "OC(=O)c1cc(nc2ccccc12)c3cccc(F)c3" 9QK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(cc(n2)c3cccc(c3)F)C(=O)O" 9QK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(cc(n2)c3cccc(c3)F)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 9QK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(3-fluorophenyl)quinoline-4-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 9QK "Create component" 2017-06-28 EBI 9QK "Initial release" 2017-08-09 RCSB #