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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b InChI=1/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)/f/h15H 
4FC InChIKey         InChI                1.02b LXWNTLBMNCXRQN-YAQRNVERCX                                                            
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                                                          
# 
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"      
# 
