data_FBC # _chem_comp.id FBC _chem_comp.name ;3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 F2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-13 _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 234.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FBC _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 2B9A _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 FBC FL1 FL1 F 0 1 N N N 19.917 83.037 35.058 -3.980 2.342 0.443 FL1 FBC 1 FBC C1 C1 C 0 1 Y N N 20.656 83.926 35.748 -3.309 1.191 0.224 C1 FBC 2 FBC C6 C6 C 0 1 Y N N 21.429 84.864 35.061 -4.007 0.017 -0.007 C6 FBC 3 FBC C5 C5 C 0 1 Y N N 22.178 85.784 35.758 -3.324 -1.167 -0.233 C5 FBC 4 FBC FL2 FL2 F 0 1 N N N 22.915 86.701 35.083 -4.010 -2.309 -0.457 FL2 FBC 5 FBC C4 C4 C 0 1 Y N N 22.167 85.751 37.156 -1.942 -1.181 -0.235 C4 FBC 6 FBC C2 C2 C 0 1 Y N N 20.656 83.899 37.150 -1.927 1.186 0.229 C2 FBC 7 FBC C3 C3 C 0 1 Y N N 21.415 84.813 37.879 -1.235 -0.003 0.002 C3 FBC 8 FBC C12 C12 C 0 1 Y N N 21.432 84.814 39.288 0.248 -0.013 0.007 C12 FBC 9 FBC C7 C7 C 0 1 Y N N 21.572 86.026 39.964 0.935 -1.077 0.591 C7 FBC 10 FBC C8 C8 C 0 1 Y N N 21.588 86.087 41.351 2.312 -1.088 0.596 C8 FBC 11 FBC C11 C11 C 0 1 Y N N 21.323 83.642 40.072 0.954 1.041 -0.572 C11 FBC 12 FBC C10 C10 C 0 1 Y N N 21.364 83.696 41.474 2.330 1.035 -0.564 C10 FBC 13 FBC C9 C9 C 0 1 Y N N 21.488 84.934 42.115 3.020 -0.033 0.016 C9 FBC 14 FBC C C C 0 1 N N N 21.494 85.062 43.618 4.496 -0.043 0.021 C FBC 15 FBC OC3 OC3 O 0 1 N N N 22.527 85.485 44.158 5.095 -0.969 0.529 OC3 FBC 16 FBC OC1 OC1 O 0 1 N N N 20.509 84.729 44.334 5.179 0.975 -0.539 OC1 FBC 17 FBC H6 H6 H 0 1 N N N 21.448 84.878 33.958 -5.087 0.024 -0.010 H6 FBC 18 FBC H4 H4 H 0 1 N N N 22.772 86.490 37.707 -1.410 -2.104 -0.411 H4 FBC 19 FBC H2 H2 H 0 1 N N N 20.051 83.148 37.686 -1.383 2.102 0.410 H2 FBC 20 FBC H7 H7 H 0 1 N N N 21.672 86.960 39.386 0.387 -1.893 1.039 H7 FBC 21 FBC H8 H8 H 0 1 N N N 21.681 87.064 41.852 2.844 -1.913 1.048 H8 FBC 22 FBC H11 H11 H 0 1 N N N 21.203 82.662 39.578 0.420 1.864 -1.024 H11 FBC 23 FBC H10 H10 H 0 1 N N N 21.299 82.769 42.069 2.877 1.852 -1.013 H10 FBC 24 FBC HC1 HC1 H 0 1 N N N 20.512 84.809 45.280 6.146 0.968 -0.536 HC1 FBC 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 FBC FL1 C1 SING N N 1 FBC C1 C6 DOUB Y N 2 FBC C1 C2 SING Y N 3 FBC C6 C5 SING Y N 4 FBC C6 H6 SING N N 5 FBC C5 FL2 SING N N 6 FBC C5 C4 DOUB Y N 7 FBC C4 C3 SING Y N 8 FBC C4 H4 SING N N 9 FBC C2 C3 DOUB Y N 10 FBC C2 H2 SING N N 11 FBC C3 C12 SING Y N 12 FBC C12 C7 DOUB Y N 13 FBC C12 C11 SING Y N 14 FBC C7 C8 SING Y N 15 FBC C7 H7 SING N N 16 FBC C8 C9 DOUB Y N 17 FBC C8 H8 SING N N 18 FBC C11 C10 DOUB Y N 19 FBC C11 H11 SING N N 20 FBC C10 C9 SING Y N 21 FBC C10 H10 SING N N 22 FBC C9 C SING N N 23 FBC C OC3 DOUB N N 24 FBC C OC1 SING N N 25 FBC OC1 HC1 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 FBC SMILES ACDLabs 10.04 "Fc2cc(c1ccc(C(=O)O)cc1)cc(F)c2" FBC SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc(cc1)c2cc(F)cc(F)c2" FBC SMILES CACTVS 3.341 "OC(=O)c1ccc(cc1)c2cc(F)cc(F)c2" FBC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2cc(cc(c2)F)F)C(=O)O" FBC SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2cc(cc(c2)F)F)C(=O)O" FBC InChI InChI 1.03 "InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)" FBC InChIKey InChI 1.03 VCEFNMHMLWBFNV-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 FBC "SYSTEMATIC NAME" ACDLabs 10.04 ;3',5'-difluorobiphenyl-4-carboxylic acid ; FBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(3,5-difluorophenyl)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 FBC "Create component" 2005-10-13 RCSB FBC "Modify aromatic_flag" 2011-06-04 RCSB FBC "Modify descriptor" 2011-06-04 RCSB #