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 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 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 Y 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 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" BFL InChI InChI 1.03 "InChI=1S/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" BFL InChIKey InChI 1.03 JALUUBQFLPUJMY-NSHDSACASA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BFL "Create component" 2003-08-18 RCSB BFL "Modify aromatic_flag" 2011-06-04 RCSB BFL "Modify descriptor" 2011-06-04 RCSB #