data_BPS # _chem_comp.id BPS _chem_comp.name "1,1'-BIPHENYL-2-SULFINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BIPHENYL-2-SULFINIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 218.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BPS _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 ? _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 BPS CX1 CX1 C 0 1 Y N N -31.165 26.119 18.285 -1.281 -2.038 0.360 CX1 BPS 1 BPS CX2 CX2 C 0 1 Y N N -31.573 27.025 17.174 -0.651 -0.825 0.090 CX2 BPS 2 BPS CX3 CX3 C 0 1 Y N N -31.586 26.511 15.762 -1.416 0.308 -0.178 CX3 BPS 3 BPS CX4 CX4 C 0 1 Y N N -31.187 25.126 15.516 -2.794 0.221 -0.185 CX4 BPS 4 BPS CX5 CX5 C 0 1 Y N N -30.784 24.240 16.631 -3.414 -0.987 0.078 CX5 BPS 5 BPS CX6 CX6 C 0 1 Y N N -30.775 24.736 18.008 -2.659 -2.114 0.349 CX6 BPS 6 BPS CX7 CX7 C 0 1 Y N N -31.944 28.375 17.490 0.831 -0.737 0.100 CX7 BPS 7 BPS CX8 CX8 C 0 1 Y N N -33.330 28.689 17.902 1.473 0.147 0.964 CX8 BPS 8 BPS CX9 CX9 C 0 1 Y N N -33.699 30.078 18.226 2.852 0.219 0.973 CX9 BPS 9 BPS CXA CX10 C 0 1 Y N N -32.688 31.148 18.137 3.594 -0.574 0.117 CXA BPS 10 BPS CXB CX11 C 0 1 Y N N -31.307 30.841 17.728 2.961 -1.449 -0.747 CXB BPS 11 BPS CXC CX12 C 0 1 Y N N -30.929 29.458 17.404 1.584 -1.535 -0.760 CXC BPS 12 BPS SX1 SX1 S 0 1 N N R -31.967 27.334 14.675 -0.627 1.847 -0.513 SX1 BPS 13 BPS OX1 OX1 O 0 1 N N N -31.232 28.455 14.209 -0.339 2.312 0.907 OX1 BPS 14 BPS OX2 OX2 O 0 1 N N N -32.260 26.507 13.416 0.663 1.387 -0.889 OX2 BPS 15 BPS H1 H1 H 0 1 N N N -31.157 26.486 19.301 -0.693 -2.918 0.573 H1 BPS 16 BPS HX4 HX4 H 0 1 N N N -31.186 24.744 14.506 -3.388 1.097 -0.397 HX4 BPS 17 BPS HX5 HX5 H 0 1 N N N -30.494 23.220 16.427 -4.492 -1.051 0.071 HX5 BPS 18 BPS HX6 HX6 H 0 1 N N N -30.481 24.083 18.817 -3.149 -3.054 0.554 HX6 BPS 19 BPS HX8 HX8 H 0 1 N N N -34.068 27.903 17.965 0.895 0.767 1.632 HX8 BPS 20 BPS HX9 HX9 H 0 1 N N N -34.709 30.312 18.528 3.351 0.900 1.646 HX9 BPS 21 BPS HX10 HX10 H 0 0 N N N -32.963 32.165 18.374 4.672 -0.511 0.124 HX10 BPS 22 BPS HX11 HX11 H 0 0 N N N -30.573 31.631 17.666 3.546 -2.067 -1.413 HX11 BPS 23 BPS HX12 HX12 H 0 0 N N N -29.917 29.229 17.104 1.090 -2.218 -1.435 HX12 BPS 24 BPS HX1 HX1 H 0 1 N N N -31.068 29.049 14.932 0.104 3.168 0.837 HX1 BPS 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 BPS CX1 CX2 DOUB Y N 1 BPS CX1 CX6 SING Y N 2 BPS CX1 H1 SING N N 3 BPS CX2 CX3 SING Y N 4 BPS CX2 CX7 SING Y N 5 BPS CX3 CX4 DOUB Y N 6 BPS CX3 SX1 SING N N 7 BPS CX4 CX5 SING Y N 8 BPS CX4 HX4 SING N N 9 BPS CX5 CX6 DOUB Y N 10 BPS CX5 HX5 SING N N 11 BPS CX6 HX6 SING N N 12 BPS CX7 CX8 SING Y N 13 BPS CX7 CXC DOUB Y N 14 BPS CX8 CX9 DOUB Y N 15 BPS CX8 HX8 SING N N 16 BPS CX9 CXA SING Y N 17 BPS CX9 HX9 SING N N 18 BPS CXA CXB DOUB Y N 19 BPS CXA HX10 SING N N 20 BPS CXB CXC SING Y N 21 BPS CXB HX11 SING N N 22 BPS CXC HX12 SING N N 23 BPS SX1 OX1 SING N N 24 BPS SX1 OX2 DOUB N N 25 BPS OX1 HX1 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 BPS SMILES ACDLabs 10.04 "O=S(O)c2ccccc2c1ccccc1" BPS SMILES_CANONICAL CACTVS 3.341 "O[S@@](=O)c1ccccc1c2ccccc2" BPS SMILES CACTVS 3.341 "O[S](=O)c1ccccc1c2ccccc2" BPS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccccc2[S@](=O)O" BPS SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccccc2S(=O)O" BPS InChI InChI 1.03 "InChI=1S/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)" BPS InChIKey InChI 1.03 LZCLZDCSBDVAOV-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 BPS "SYSTEMATIC NAME" ACDLabs 10.04 "biphenyl-2-sulfinic acid" BPS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-phenylbenzenesulfinic 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 BPS "Create component" 2004-10-15 RCSB BPS "Modify aromatic_flag" 2011-06-04 RCSB BPS "Modify descriptor" 2011-06-04 RCSB BPS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BPS _pdbx_chem_comp_synonyms.name "BIPHENYL-2-SULFINIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##