data_S1D # _chem_comp.id S1D _chem_comp.name "3-(4-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 S1D _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 5QAF _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 S1D C C1 C 0 1 N N N -11.493 -17.664 26.496 -3.569 -1.006 -0.001 C S1D 1 S1D O O1 O 0 1 N N N -10.841 -17.694 27.570 -4.868 -0.651 -0.001 O S1D 2 S1D C1 C2 C 0 1 Y N N -11.756 -18.972 25.796 -2.519 0.034 -0.000 C1 S1D 3 S1D C10 C3 C 0 1 Y N N -14.438 -24.423 27.977 3.919 -0.435 0.001 C10 S1D 4 S1D C11 C4 C 0 1 Y N N -15.235 -23.485 27.383 3.559 0.903 0.001 C11 S1D 5 S1D C12 C5 C 0 1 Y N N -14.632 -22.454 26.689 2.227 1.261 0.001 C12 S1D 6 S1D C2 C6 C 0 1 Y N N -12.357 -20.025 26.476 -1.174 -0.331 -0.000 C2 S1D 7 S1D C3 C7 C 0 1 Y N N -12.600 -21.248 25.852 -0.192 0.655 0.000 C3 S1D 8 S1D C4 C8 C 0 1 Y N N -12.224 -21.393 24.515 -0.558 2.000 0.001 C4 S1D 9 S1D C5 C9 C 0 1 Y N N -11.629 -20.349 23.830 -1.892 2.357 0.002 C5 S1D 10 S1D C6 C10 C 0 1 Y N N -11.395 -19.144 24.464 -2.872 1.386 -0.005 C6 S1D 11 S1D C7 C11 C 0 1 Y N N -13.243 -22.363 26.591 1.242 0.274 0.001 C7 S1D 12 S1D C8 C12 C 0 1 Y N N -12.480 -23.346 27.216 1.609 -1.070 0.000 C8 S1D 13 S1D C9 C13 C 0 1 Y N N -13.073 -24.382 27.914 2.944 -1.419 -0.006 C9 S1D 14 S1D F F1 F 0 1 N N N -15.027 -25.441 28.660 5.225 -0.781 0.001 F S1D 15 S1D O1 O2 O 0 1 N N N -11.938 -16.618 25.963 -3.260 -2.181 0.004 O1 S1D 16 S1D H8 H1 H 0 1 N N N -10.742 -16.811 27.906 -5.519 -1.367 -0.001 H8 S1D 17 S1D H6 H2 H 0 1 N N N -16.311 -23.548 27.455 4.323 1.667 0.002 H6 S1D 18 S1D H7 H3 H 0 1 N N N -15.247 -21.704 26.213 1.947 2.304 0.002 H7 S1D 19 S1D H H4 H 0 1 N N N -12.642 -19.893 27.509 -0.895 -1.374 -0.000 H S1D 20 S1D H1 H5 H 0 1 N N N -12.400 -22.331 24.010 0.205 2.765 0.001 H1 S1D 21 S1D H2 H6 H 0 1 N N N -11.346 -20.476 22.795 -2.170 3.401 -0.002 H2 S1D 22 S1D H3 H7 H 0 1 N N N -10.930 -18.333 23.923 -3.914 1.671 -0.005 H3 S1D 23 S1D H4 H8 H 0 1 N N N -11.403 -23.298 27.154 0.849 -1.838 -0.000 H4 S1D 24 S1D H5 H9 H 0 1 N N N -12.473 -25.139 28.397 3.229 -2.461 -0.006 H5 S1D 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 S1D C5 C6 DOUB Y N 1 S1D C5 C4 SING Y N 2 S1D C6 C1 SING Y N 3 S1D C4 C3 DOUB Y N 4 S1D C1 C2 DOUB Y N 5 S1D C1 C SING N N 6 S1D C3 C2 SING Y N 7 S1D C3 C7 SING N N 8 S1D O1 C DOUB N N 9 S1D C O SING N N 10 S1D C7 C12 DOUB Y N 11 S1D C7 C8 SING Y N 12 S1D C12 C11 SING Y N 13 S1D C8 C9 DOUB Y N 14 S1D C11 C10 DOUB Y N 15 S1D C9 C10 SING Y N 16 S1D C10 F SING N N 17 S1D O H8 SING N N 18 S1D C11 H6 SING N N 19 S1D C12 H7 SING N N 20 S1D C2 H SING N N 21 S1D C4 H1 SING N N 22 S1D C5 H2 SING N N 23 S1D C6 H3 SING N N 24 S1D C8 H4 SING N N 25 S1D C9 H5 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 S1D InChI InChI 1.03 "InChI=1S/C13H9FO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,(H,15,16)" S1D InChIKey InChI 1.03 YUQPLNXKGVRIAJ-UHFFFAOYSA-N S1D SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccc(F)cc2" S1D SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccc(F)cc2" S1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2ccc(cc2)F" S1D SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2ccc(cc2)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 S1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-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 S1D "Create component" 2017-07-27 RCSB S1D "Initial release" 2018-01-10 RCSB #