data_4FC # _chem_comp.id 4FC _chem_comp.name ;4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC 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 2005-03-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 216.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4FC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YSG _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 4FC C1 C1 C 0 1 Y N N 3.990 -9.710 -4.792 -3.527 1.106 0.492 C1 4FC 1 4FC C2 C2 C 0 1 Y N N 3.308 -8.709 -5.481 -4.224 0.016 -0.004 C2 4FC 2 4FC C3 C3 C 0 1 Y N N 3.718 -7.381 -5.363 -3.540 -1.083 -0.497 C3 4FC 3 4FC C4 C4 C 0 1 Y N N 4.795 -7.061 -4.561 -2.161 -1.095 -0.502 C4 4FC 4 4FC C5 C5 C 0 1 Y N N 5.470 -8.065 -3.876 -1.455 -0.003 0.002 C5 4FC 5 4FC C6 C6 C 0 1 Y N N 5.068 -9.384 -3.995 -2.147 1.101 0.497 C6 4FC 6 4FC C7 C7 C 0 1 Y N N 6.723 -6.445 -2.459 0.716 -1.184 0.327 C7 4FC 7 4FC C8 C8 C 0 1 Y N N 6.615 -7.725 -2.985 0.028 -0.014 0.004 C8 4FC 8 4FC C9 C9 C 0 1 Y N N 7.565 -8.690 -2.680 0.733 1.147 -0.316 C9 4FC 9 4FC C10 C10 C 0 1 Y N N 8.628 -8.376 -1.854 2.110 1.140 -0.309 C10 4FC 10 4FC C11 C11 C 0 1 Y N N 8.742 -7.092 -1.326 2.800 -0.033 0.008 C11 4FC 11 4FC C12 C12 C 0 1 Y N N 7.784 -6.128 -1.628 2.092 -1.195 0.329 C12 4FC 12 4FC F1 F1 F 0 1 N N N 2.264 -9.022 -6.258 -5.575 0.026 -0.007 F1 4FC 13 4FC C13 C13 C 0 1 N N N 9.872 -6.756 -0.446 4.276 -0.044 0.011 C13 4FC 14 4FC O1 O1 O 0 1 N N N 10.397 -5.666 -0.492 4.958 1.076 -0.299 O1 4FC 15 4FC O2 O2 O 0 1 N N N 10.314 -7.566 0.339 4.876 -1.062 0.291 O2 4FC 16 4FC HA1 HA1 H 0 1 N N N 3.677 -10.738 -4.875 -4.064 1.961 0.876 HA1 4FC 17 4FC HA2 HA2 H 0 1 N N N 3.191 -6.603 -5.887 -4.088 -1.931 -0.883 HA2 4FC 18 4FC HB1 HB1 H 0 1 N N N 5.115 -6.031 -4.470 -1.628 -1.953 -0.886 HB1 4FC 19 4FC HB2 HB2 H 0 1 N N N 5.598 -10.154 -3.461 -1.604 1.950 0.885 HB2 4FC 20 4FC HC2 HC2 H 0 1 N N N 5.912 -5.742 -2.593 0.169 -2.081 0.574 HC2 4FC 21 4FC HC1 HC1 H 0 1 N N N 7.470 -9.685 -3.088 0.199 2.052 -0.565 HC1 4FC 22 4FC HD2 HD2 H 0 1 N N N 9.368 -9.124 -1.620 2.656 2.038 -0.557 HD2 4FC 23 4FC HD1 HD1 H 0 1 N N N 7.871 -5.131 -1.223 2.625 -2.101 0.578 HD1 4FC 24 4FC HO1 HO1 H 0 1 N N N 11.127 -5.449 0.076 5.925 1.069 -0.297 HO1 4FC 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 4FC C1 C2 DOUB Y N 1 4FC C1 C6 SING Y N 2 4FC C1 HA1 SING N N 3 4FC C2 C3 SING Y N 4 4FC C2 F1 SING N N 5 4FC C3 C4 DOUB Y N 6 4FC C3 HA2 SING N N 7 4FC C4 C5 SING Y N 8 4FC C4 HB1 SING N N 9 4FC C5 C6 DOUB Y N 10 4FC C5 C8 SING Y N 11 4FC C6 HB2 SING N N 12 4FC C7 C8 DOUB Y N 13 4FC C7 C12 SING Y N 14 4FC C7 HC2 SING N N 15 4FC C8 C9 SING Y N 16 4FC C9 C10 DOUB Y N 17 4FC C9 HC1 SING N N 18 4FC C10 C11 SING Y N 19 4FC C10 HD2 SING N N 20 4FC C11 C12 DOUB Y N 21 4FC C11 C13 SING N N 22 4FC C12 HD1 SING N N 23 4FC C13 O1 SING N N 24 4FC C13 O2 DOUB N N 25 4FC O1 HO1 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 4FC SMILES ACDLabs 10.04 "Fc2ccc(c1ccc(C(=O)O)cc1)cc2" 4FC SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc(cc1)c2ccc(F)cc2" 4FC SMILES CACTVS 3.341 "OC(=O)c1ccc(cc1)c2ccc(F)cc2" 4FC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2ccc(cc2)F)C(=O)O" 4FC SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2ccc(cc2)F)C(=O)O" 4FC InChI InChI 1.03 "InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)" 4FC InChIKey InChI 1.03 LXWNTLBMNCXRQN-UHFFFAOYSA-N # 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 4FC "SYSTEMATIC NAME" ACDLabs 10.04 ;4'-fluorobiphenyl-4-carboxylic acid ; 4FC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(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 4FC "Create component" 2005-03-04 RCSB 4FC "Modify aromatic_flag" 2011-06-04 RCSB 4FC "Modify descriptor" 2011-06-04 RCSB #