data_Q4G # _chem_comp.id Q4G _chem_comp.name "3-(3-fluorophenyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 F 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 216.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q4G _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 5QAE _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 Q4G C C1 C 0 1 N N N 97.936 255.697 7.088 3.340 1.085 0.000 C Q4G 1 Q4G O O1 O 0 1 N N N 98.607 255.880 6.043 2.947 2.234 -0.008 O Q4G 2 Q4G C1 C2 C 0 1 Y N N 97.519 254.284 7.414 2.367 -0.027 -0.001 C1 Q4G 3 Q4G C10 C3 C 0 1 Y N N 96.776 251.672 8.006 0.551 -2.128 -0.003 C10 Q4G 4 Q4G C11 C4 C 0 1 Y N N 96.367 252.713 8.822 1.907 -2.389 0.002 C11 Q4G 5 Q4G C12 C5 C 0 1 Y N N 96.737 254.014 8.530 2.816 -1.350 0.003 C12 Q4G 6 Q4G C2 C6 C 0 1 Y N N 97.924 253.232 6.600 0.998 0.241 -0.001 C2 Q4G 7 Q4G C3 C7 C 0 1 Y N N 97.566 251.915 6.883 0.090 -0.812 -0.001 C3 Q4G 8 Q4G C4 C8 C 0 1 Y N N 98.046 250.802 6.028 -1.368 -0.535 -0.001 C4 Q4G 9 Q4G C5 C9 C 0 1 Y N N 99.406 250.597 5.810 -2.280 -1.589 -0.002 C5 Q4G 10 Q4G C6 C10 C 0 1 Y N N 99.849 249.532 5.045 -3.635 -1.327 -0.001 C6 Q4G 11 Q4G C7 C11 C 0 1 Y N N 98.947 248.650 4.478 -4.090 -0.022 -0.000 C7 Q4G 12 Q4G C8 C12 C 0 1 Y N N 97.619 248.872 4.695 -3.189 1.031 0.001 C8 Q4G 13 Q4G C9 C13 C 0 1 Y N N 97.145 249.915 5.446 -1.830 0.779 0.005 C9 Q4G 14 Q4G F F1 F 0 1 N N N 96.718 248.024 4.132 -3.639 2.305 0.002 F Q4G 15 Q4G O1 O2 O 0 1 N N N 97.590 256.607 7.881 4.661 0.824 0.005 O1 Q4G 16 Q4G H5 H1 H 0 1 N N N 96.480 250.661 8.242 -0.155 -2.946 -0.004 H5 Q4G 17 Q4G H6 H2 H 0 1 N N N 95.757 252.509 9.690 2.258 -3.411 0.004 H6 Q4G 18 Q4G H7 H3 H 0 1 N N N 96.417 254.822 9.171 3.875 -1.560 0.007 H7 Q4G 19 Q4G H H4 H 0 1 N N N 98.529 253.440 5.730 0.646 1.261 0.001 H Q4G 20 Q4G H1 H5 H 0 1 N N N 100.124 251.278 6.243 -1.926 -2.610 -0.004 H1 Q4G 21 Q4G H2 H6 H 0 1 N N N 100.908 249.388 4.889 -4.341 -2.144 -0.002 H2 Q4G 22 Q4G H3 H7 H 0 1 N N N 99.283 247.813 3.883 -5.151 0.179 -0.004 H3 Q4G 23 Q4G H4 H8 H 0 1 N N N 96.082 250.048 5.585 -1.127 1.599 0.007 H4 Q4G 24 Q4G H8 H9 H 0 1 N N N 97.914 257.443 7.566 5.259 1.584 0.006 H8 Q4G 25 # 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 Q4G F C8 SING N N 1 Q4G C7 C8 DOUB Y N 2 Q4G C7 C6 SING Y N 3 Q4G C8 C9 SING Y N 4 Q4G C6 C5 DOUB Y N 5 Q4G C9 C4 DOUB Y N 6 Q4G C5 C4 SING Y N 7 Q4G C4 C3 SING N N 8 Q4G O C DOUB N N 9 Q4G C2 C3 DOUB Y N 10 Q4G C2 C1 SING Y N 11 Q4G C3 C10 SING Y N 12 Q4G C C1 SING N N 13 Q4G C O1 SING N N 14 Q4G C1 C12 DOUB Y N 15 Q4G C10 C11 DOUB Y N 16 Q4G C12 C11 SING Y N 17 Q4G C10 H5 SING N N 18 Q4G C11 H6 SING N N 19 Q4G C12 H7 SING N N 20 Q4G C2 H SING N N 21 Q4G C5 H1 SING N N 22 Q4G C6 H2 SING N N 23 Q4G C7 H3 SING N N 24 Q4G C9 H4 SING N N 25 Q4G O1 H8 SING N N 26 # 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 Q4G InChI InChI 1.03 "InChI=1S/C13H9FO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16)" Q4G InChIKey InChI 1.03 MZZYPWIFSCZUHN-UHFFFAOYSA-N Q4G SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2cccc(F)c2" Q4G SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2cccc(F)c2" Q4G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2cccc(c2)F" Q4G SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2cccc(c2)F" # 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 Q4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-fluorophenyl)benzoic 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 Q4G "Create component" 2017-07-27 RCSB Q4G "Initial release" 2018-01-10 RCSB #