data_BP4 # _chem_comp.id BP4 _chem_comp.name "biphenyl-4-ylacetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-08-23 _chem_comp.pdbx_modified_date 2023-11-03 _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 212.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BP4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1MHW _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 BP4 CA CA C 0 1 N N N N N N -8.824 10.336 131.511 -3.384 0.003 -0.923 CA BP4 1 BP4 C C C 0 1 N N N Y N Y -8.526 10.302 132.722 -4.098 -0.001 0.404 C BP4 2 BP4 O O O 0 1 N N N Y N Y -8.221 11.520 133.272 -3.463 -0.004 1.432 O BP4 3 BP4 C2 C2 C 0 1 Y N N N N N -12.961 11.640 130.567 0.841 0.001 -0.269 C2 BP4 4 BP4 C3 C3 C 0 1 Y N N N N N -12.741 10.436 131.418 0.150 -1.204 -0.379 C3 BP4 5 BP4 C4 C4 C 0 1 Y N N N N N -11.387 9.995 131.736 -1.214 -1.198 -0.590 C4 BP4 6 BP4 C5 C5 C 0 1 Y N N N N N -10.239 10.755 131.204 -1.895 0.002 -0.692 C5 BP4 7 BP4 C6 C6 C 0 1 Y N N N N N -10.444 11.929 130.372 -1.214 1.201 -0.584 C6 BP4 8 BP4 C1 C1 C 0 1 Y N N N N N -11.775 12.368 130.057 0.150 1.206 -0.373 C1 BP4 9 BP4 C11 C11 C 0 1 Y N N N N N -17.076 13.113 129.506 5.041 -0.001 0.400 C11 BP4 10 BP4 C18 C18 C 0 1 Y N N N N N -14.629 12.641 128.853 2.998 1.205 0.075 C18 BP4 11 BP4 C20 C20 C 0 1 Y N N N N N -14.353 12.133 130.214 2.307 0.000 -0.035 C20 BP4 12 BP4 C23 C23 C 0 1 Y N N N N N -15.982 13.127 128.508 4.361 1.199 0.292 C23 BP4 13 BP4 C25 C25 C 0 1 Y N N N N N -15.432 12.111 131.219 2.997 -1.206 0.075 C25 BP4 14 BP4 C26 C26 C 0 1 Y N N N N N -16.780 12.599 130.862 4.359 -1.200 0.292 C26 BP4 15 BP4 HA1 HA1 H 0 1 N N N N N N -8.152 11.058 131.025 -3.664 -0.886 -1.489 HA1 BP4 16 BP4 HA2 HA2 H 0 1 N N N N N N -8.683 9.323 131.107 -3.664 0.894 -1.484 HA2 BP4 17 BP4 O2 O2 O 0 1 N Y N Y N Y -8.505 9.088 133.477 -5.440 -0.001 0.444 O2 BP4 18 BP4 H3 H3 H 0 1 N N N N N N -13.588 9.887 131.801 0.681 -2.141 -0.299 H3 BP4 19 BP4 H4 H4 H 0 1 N N N N N N -11.227 9.123 132.353 -1.750 -2.131 -0.676 H4 BP4 20 BP4 H6 H6 H 0 1 N N N N N N -9.593 12.473 129.989 -1.750 2.135 -0.665 H6 BP4 21 BP4 H1 H1 H 0 1 N N N N N N -11.914 13.243 129.439 0.681 2.143 -0.288 H1 BP4 22 BP4 H11 H11 H 0 1 N N N N N N -18.063 13.468 129.251 6.108 -0.002 0.566 H11 BP4 23 BP4 H18 H18 H 0 1 N N N N N N -13.843 12.657 128.112 2.468 2.142 -0.010 H18 BP4 24 BP4 H23 H23 H 0 1 N N N N N N -16.176 13.498 127.512 4.897 2.132 0.377 H23 BP4 25 BP4 H25 H25 H 0 1 N N N N N N -15.237 11.739 132.214 2.466 -2.142 -0.009 H25 BP4 26 BP4 H26 H26 H 0 1 N N N N N N -17.564 12.580 131.604 4.895 -2.134 0.378 H26 BP4 27 BP4 H12 H12 H 0 1 N Y N Y N Y -8.255 9.277 134.374 -5.853 -0.004 1.318 H12 BP4 28 # 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 BP4 CA C SING N N 1 BP4 CA C5 SING N N 2 BP4 CA HA1 SING N N 3 BP4 CA HA2 SING N N 4 BP4 C O DOUB N N 5 BP4 C O2 SING N N 6 BP4 C2 C3 DOUB Y N 7 BP4 C2 C1 SING Y N 8 BP4 C2 C20 SING Y N 9 BP4 C3 C4 SING Y N 10 BP4 C3 H3 SING N N 11 BP4 C4 C5 DOUB Y N 12 BP4 C4 H4 SING N N 13 BP4 C5 C6 SING Y N 14 BP4 C6 C1 DOUB Y N 15 BP4 C6 H6 SING N N 16 BP4 C1 H1 SING N N 17 BP4 C11 C23 DOUB Y N 18 BP4 C11 C26 SING Y N 19 BP4 C11 H11 SING N N 20 BP4 C18 C20 DOUB Y N 21 BP4 C18 C23 SING Y N 22 BP4 C18 H18 SING N N 23 BP4 C20 C25 SING Y N 24 BP4 C23 H23 SING N N 25 BP4 C25 C26 DOUB Y N 26 BP4 C25 H25 SING N N 27 BP4 C26 H26 SING N N 28 BP4 O2 H12 SING N N 29 # 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 BP4 SMILES ACDLabs 12.01 "O=C(O)Cc1ccc(cc1)c2ccccc2" BP4 SMILES_CANONICAL CACTVS 3.370 "OC(=O)Cc1ccc(cc1)c2ccccc2" BP4 SMILES CACTVS 3.370 "OC(=O)Cc1ccc(cc1)c2ccccc2" BP4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2ccc(cc2)CC(=O)O" BP4 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2ccc(cc2)CC(=O)O" BP4 InChI InChI 1.03 "InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)" BP4 InChIKey InChI 1.03 QRZAKQDHEVVFRX-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 BP4 "SYSTEMATIC NAME" ACDLabs 12.01 "biphenyl-4-ylacetic acid" BP4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(4-phenylphenyl)ethanoic 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 BP4 "Create component" 2002-08-23 RCSB BP4 "Modify aromatic_flag" 2011-06-04 RCSB BP4 "Modify descriptor" 2011-06-04 RCSB BP4 "Modify backbone" 2023-11-03 PDBE #