data_WVV # _chem_comp.id WVV _chem_comp.name "3-(2-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 WVV _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 5QAD _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 WVV C C1 C 0 1 N N N 96.772 254.498 7.259 3.381 -0.827 0.301 C WVV 1 WVV O O1 O 0 1 N N N 97.550 254.712 6.299 3.193 -1.970 0.666 O WVV 2 WVV C1 C2 C 0 1 Y N N 96.282 253.086 7.456 2.233 0.038 -0.043 C1 WVV 3 WVV C10 C3 C 0 1 Y N N 95.384 250.477 7.792 0.086 1.675 -0.691 C10 WVV 4 WVV C11 C4 C 0 1 Y N N 94.914 251.485 8.616 1.375 2.162 -0.778 C11 WVV 5 WVV C12 C5 C 0 1 Y N N 95.362 252.784 8.453 2.447 1.354 -0.458 C12 WVV 6 WVV C2 C6 C 0 1 Y N N 96.748 252.066 6.634 0.933 -0.460 0.041 C2 WVV 7 WVV C3 C7 C 0 1 Y N N 96.316 250.752 6.794 -0.141 0.361 -0.284 C3 WVV 8 WVV C4 C8 C 0 1 Y N N 96.887 249.662 5.954 -1.528 -0.162 -0.197 C4 WVV 9 WVV C5 C9 C 0 1 Y N N 96.107 248.691 5.340 -2.506 0.560 0.488 C5 WVV 10 WVV C6 C10 C 0 1 Y N N 96.635 247.647 4.621 -3.796 0.068 0.565 C6 WVV 11 WVV C7 C11 C 0 1 Y N N 98.009 247.562 4.493 -4.115 -1.137 -0.034 C7 WVV 12 WVV C8 C12 C 0 1 Y N N 98.820 248.510 5.071 -3.148 -1.856 -0.713 C8 WVV 13 WVV C9 C13 C 0 1 Y N N 98.269 249.552 5.793 -1.859 -1.372 -0.803 C9 WVV 14 WVV F F1 F 0 1 N N N 94.761 248.775 5.445 -2.194 1.737 1.074 F WVV 15 WVV O1 O2 O 0 1 N N N 96.375 255.375 8.063 4.636 -0.346 0.213 O1 WVV 16 WVV H5 H1 H 0 1 N N N 95.025 249.467 7.924 -0.749 2.312 -0.943 H5 WVV 17 WVV H6 H2 H 0 1 N N N 94.195 251.257 9.389 1.545 3.180 -1.098 H6 WVV 18 WVV H7 H3 H 0 1 N N N 94.996 253.565 9.102 3.454 1.740 -0.528 H7 WVV 19 WVV H H4 H 0 1 N N N 97.460 252.298 5.855 0.762 -1.479 0.357 H WVV 20 WVV H1 H5 H 0 1 N N N 95.991 246.909 4.166 -4.555 0.625 1.094 H1 WVV 21 WVV H2 H6 H 0 1 N N N 98.447 246.747 3.936 -5.124 -1.518 0.030 H2 WVV 22 WVV H3 H7 H 0 1 N N N 99.892 248.440 4.960 -3.404 -2.796 -1.179 H3 WVV 23 WVV H4 H8 H 0 1 N N N 98.917 250.292 6.239 -1.105 -1.934 -1.334 H4 WVV 24 WVV H8 H9 H 0 1 N N N 96.754 256.214 7.829 5.355 -0.949 0.448 H8 WVV 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 WVV C7 C6 DOUB Y N 1 WVV C7 C8 SING Y N 2 WVV C6 C5 SING Y N 3 WVV C8 C9 DOUB Y N 4 WVV C5 F SING N N 5 WVV C5 C4 DOUB Y N 6 WVV C9 C4 SING Y N 7 WVV C4 C3 SING N N 8 WVV O C DOUB N N 9 WVV C2 C3 DOUB Y N 10 WVV C2 C1 SING Y N 11 WVV C3 C10 SING Y N 12 WVV C C1 SING N N 13 WVV C O1 SING N N 14 WVV C1 C12 DOUB Y N 15 WVV C10 C11 DOUB Y N 16 WVV C12 C11 SING Y N 17 WVV C10 H5 SING N N 18 WVV C11 H6 SING N N 19 WVV C12 H7 SING N N 20 WVV C2 H SING N N 21 WVV C6 H1 SING N N 22 WVV C7 H2 SING N N 23 WVV C8 H3 SING N N 24 WVV C9 H4 SING N N 25 WVV 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 WVV InChI InChI 1.03 "InChI=1S/C13H9FO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)" WVV InChIKey InChI 1.03 KJRAPRROUUCCPO-UHFFFAOYSA-N WVV SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccccc2F" WVV SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2ccccc2F" WVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2cccc(c2)C(=O)O)F" WVV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2cccc(c2)C(=O)O)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 WVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(2-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 WVV "Create component" 2017-07-27 RCSB WVV "Initial release" 2018-01-10 RCSB #