data_BFL
# 
_chem_comp.id                                    BFL 
_chem_comp.name                                  
;2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-18 
_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                        226.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BFL 
_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        1Q4G 
_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 
BFL C1  C1  C 0 1 Y N N 25.376 33.890 202.181 -0.275 0.912  -0.461 C1  BFL 1  
BFL C2  C2  C 0 1 Y N N 25.416 36.199 197.449 -5.293 0.031  -0.322 C2  BFL 2  
BFL C3  C3  C 0 1 Y N N 26.398 36.793 198.285 -4.597 1.221  -0.211 C3  BFL 3  
BFL C4  C4  C 0 1 Y N N 26.721 36.203 199.546 -3.228 1.210  -0.042 C4  BFL 4  
BFL C5  C5  C 0 1 N N S 27.245 32.380 205.149 3.171  -0.076 0.719  C5  BFL 5  
BFL C6  C6  C 0 1 N N N 27.422 30.907 204.817 3.838  -0.293 -0.615 C6  BFL 6  
BFL C7  C7  C 0 1 N N N 28.412 32.998 205.944 3.629  1.260  1.307  C7  BFL 7  
BFL C8  C8  C 0 1 Y N N 25.649 33.266 203.406 1.093  0.893  -0.285 C8  BFL 8  
BFL C9  C9  C 0 1 Y N N 26.994 33.086 203.791 1.675  -0.057 0.535  C9  BFL 9  
BFL C10 C10 C 0 1 Y N N 28.057 33.542 202.933 0.888  -0.986 1.191  C10 BFL 10 
BFL C11 C11 C 0 1 Y N N 27.772 34.177 201.688 -0.482 -0.974 1.026  C11 BFL 11 
BFL C12 C12 C 0 1 Y N N 26.387 34.363 201.281 -1.073 -0.022 0.197  C12 BFL 12 
BFL C13 C13 C 0 1 Y N N 26.048 35.012 199.963 -2.545 -0.004 0.016  C13 BFL 13 
BFL C14 C14 C 0 1 Y N N 25.041 34.413 199.100 -3.250 -1.200 -0.102 C14 BFL 14 
BFL C15 C15 C 0 1 Y N N 24.747 35.034 197.846 -4.621 -1.177 -0.264 C15 BFL 15 
BFL O1  O1  O 0 1 N N N 28.396 30.445 204.274 5.177  -0.345 -0.694 O1  BFL 16 
BFL O2  O2  O 0 1 N N N 26.415 30.185 205.177 3.168  -0.419 -1.612 O2  BFL 17 
BFL H1  H1  H 0 1 N N N 24.314 34.015 201.912 -0.728 1.652  -1.105 H1  BFL 18 
BFL H2  H2  H 0 1 N N N 25.168 36.651 196.474 -6.365 0.044  -0.453 H2  BFL 19 
BFL H3  H3  H 0 1 N N N 26.910 37.713 197.955 -5.127 2.161  -0.256 H3  BFL 20 
BFL H4  H4  H 0 1 N N N 27.485 36.664 200.194 -2.686 2.140  0.045  H4  BFL 21 
BFL H5  H5  H 0 1 N N N 26.386 32.516 205.847 3.443  -0.884 1.397  H5  BFL 22 
BFL H71 1H7 H 0 1 N N N 29.377 32.833 205.410 4.710  1.247  1.440  H71 BFL 23 
BFL H72 2H7 H 0 1 N N N 28.282 34.078 206.188 3.356  2.069  0.629  H72 BFL 24 
BFL H73 3H7 H 0 1 N N N 28.605 32.411 206.872 3.146  1.417  2.272  H73 BFL 25 
BFL H8  H8  H 0 1 N N N 24.824 32.924 204.053 1.712  1.617  -0.795 H8  BFL 26 
BFL H10 H10 H 0 1 N N N 29.109 33.402 203.235 1.347  -1.724 1.833  H10 BFL 27 
BFL H11 H11 H 0 1 N N N 28.607 34.518 201.052 -1.095 -1.700 1.538  H11 BFL 28 
BFL H14 H14 H 0 1 N N N 24.505 33.495 199.394 -2.726 -2.143 -0.058 H14 BFL 29 
BFL H15 H15 H 0 1 N N N 23.988 34.605 197.170 -5.169 -2.103 -0.351 H15 BFL 30 
BFL HO1 HO1 H 0 1 N N N 28.507 29.525 204.067 5.605  -0.484 -1.550 HO1 BFL 31 
# 
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 
BFL C1  C8  DOUB Y N 1  
BFL C1  C12 SING Y N 2  
BFL C1  H1  SING N N 3  
BFL C2  C3  DOUB Y N 4  
BFL C2  C15 SING Y N 5  
BFL C2  H2  SING N N 6  
BFL C3  C4  SING Y N 7  
BFL C3  H3  SING N N 8  
BFL C4  C13 DOUB Y N 9  
BFL C4  H4  SING N N 10 
BFL C5  C6  SING N N 11 
BFL C5  C7  SING N N 12 
BFL C5  C9  SING N N 13 
BFL C5  H5  SING N N 14 
BFL C6  O1  SING N N 15 
BFL C6  O2  DOUB N N 16 
BFL C7  H71 SING N N 17 
BFL C7  H72 SING N N 18 
BFL C7  H73 SING N N 19 
BFL C8  C9  SING Y N 20 
BFL C8  H8  SING N N 21 
BFL C9  C10 DOUB Y N 22 
BFL C10 C11 SING Y N 23 
BFL C10 H10 SING N N 24 
BFL C11 C12 DOUB Y N 25 
BFL C11 H11 SING N N 26 
BFL C12 C13 SING N N 27 
BFL C13 C14 SING Y N 28 
BFL C14 C15 DOUB Y N 29 
BFL C14 H14 SING N N 30 
BFL C15 H15 SING N N 31 
BFL O1  HO1 SING N N 32 
# 
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 
BFL SMILES           ACDLabs              10.04 O=C(O)C(c2ccc(c1ccccc1)cc2)C                                                                             
BFL InChI            InChI                1.02b InChI=1/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1/f/h16H 
BFL InChIKey         InChI                1.02b JALUUBQFLPUJMY-JEURLDJSDY                                                                                
BFL SMILES_CANONICAL CACTVS               3.341 C[C@H](C(O)=O)c1ccc(cc1)c2ccccc2                                                                         
BFL SMILES           CACTVS               3.341 C[CH](C(O)=O)c1ccc(cc1)c2ccccc2                                                                          
BFL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](c1ccc(cc1)c2ccccc2)C(=O)O                                                                        
BFL SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc(cc1)c2ccccc2)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 
BFL "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-biphenyl-4-ylpropanoic acid"    
BFL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(4-phenylphenyl)propanoic acid" 
# 
