data_BDB # _chem_comp.id BDB _chem_comp.name ;4,4'-BIPHENYLDIBORONIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 B2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-20 _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 241.843 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BDB _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 1KE3 _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 BDB B1 B1 B 0 1 N N N 26.297 5.009 16.401 0.000 -0.000 5.076 B1 BDB 1 BDB OB1 OB1 O 0 1 N N N 25.308 3.933 16.716 1.155 -0.424 5.785 OB1 BDB 2 BDB OB2 OB2 O 0 1 N N N 26.428 5.911 17.551 -1.153 0.422 5.787 OB2 BDB 3 BDB CP1 CP1 C 0 1 Y N N 25.793 5.776 15.166 -0.000 -0.000 3.506 CP1 BDB 4 BDB CP2 CP2 C 0 1 Y N N 25.489 5.045 14.044 -1.135 0.415 2.810 CP2 BDB 5 BDB CP3 CP3 C 0 1 Y N N 24.935 5.627 12.961 -1.137 0.415 1.433 CP3 BDB 6 BDB CP4 CP4 C 0 1 Y N N 24.651 7.019 12.965 -0.003 -0.000 0.734 CP4 BDB 7 BDB CP5 CP5 C 0 1 Y N N 25.001 7.777 14.128 1.132 -0.415 1.431 CP5 BDB 8 BDB CP6 CP6 C 0 1 Y N N 25.562 7.143 15.203 1.134 -0.411 2.808 CP6 BDB 9 BDB CB1 CB1 C 0 1 Y N N 23.935 7.619 11.803 -0.004 -0.000 -0.747 CB1 BDB 10 BDB CB2 CB2 C 0 1 Y N N 24.226 7.223 10.512 1.133 0.404 -1.446 CB2 BDB 11 BDB CB3 CB3 C 0 1 Y N N 23.517 7.705 9.455 1.131 0.403 -2.824 CB3 BDB 12 BDB CB4 CB4 C 0 1 Y N N 22.461 8.629 9.673 -0.006 -0.002 -3.520 CB4 BDB 13 BDB CB5 CB5 C 0 1 Y N N 22.185 9.044 10.995 -1.144 -0.407 -2.821 CB5 BDB 14 BDB CB6 CB6 C 0 1 Y N N 22.918 8.538 12.024 -1.141 -0.411 -1.444 CB6 BDB 15 BDB B2 B2 B 0 1 N N N 21.648 9.132 8.542 -0.008 -0.003 -5.090 B2 BDB 16 BDB OH1 OH1 O 0 1 N N N 22.071 10.195 7.638 -1.167 -0.416 -5.798 OH1 BDB 17 BDB OH2 OH2 O 0 1 N N N 20.313 8.622 8.197 1.149 0.409 -5.801 OH2 BDB 18 BDB HO11 1HO1 H 0 0 N N N 25.223 3.349 15.972 0.949 -0.348 6.727 HO11 BDB 19 BDB HO21 1HO2 H 0 0 N N N 27.056 6.595 17.351 -0.945 0.346 6.729 HO21 BDB 20 BDB HC21 1HC2 H 0 0 N N N 25.695 3.962 14.012 -2.013 0.737 3.351 HC21 BDB 21 BDB HC31 1HC3 H 0 0 N N N 24.720 4.981 12.094 -2.015 0.737 0.894 HC31 BDB 22 BDB HC51 1HC5 H 0 0 N N N 24.836 8.865 14.197 2.009 -0.738 0.890 HC51 BDB 23 BDB HC61 1HC6 H 0 0 N N N 25.827 7.732 16.097 2.013 -0.732 3.347 HC61 BDB 24 BDB HB21 1HB2 H 0 0 N N N 25.042 6.506 10.321 2.014 0.719 -0.907 HB21 BDB 25 BDB HB31 1HB3 H 0 0 N N N 23.792 7.355 8.446 2.012 0.718 -3.365 HB31 BDB 26 BDB HB51 1HB5 H 0 0 N N N 21.389 9.771 11.226 -2.025 -0.721 -3.360 HB51 BDB 27 BDB HB61 1HB6 H 0 0 N N N 22.685 8.876 13.048 -2.022 -0.725 -0.903 HB61 BDB 28 BDB HH11 1HH1 H 0 0 N N N 21.550 10.518 6.913 -0.959 -0.342 -6.740 HH11 BDB 29 BDB HH21 1HH2 H 0 0 N N N 19.792 8.945 7.472 1.814 0.646 -5.140 HH21 BDB 30 # 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 BDB B1 OB1 SING N N 1 BDB B1 OB2 SING N N 2 BDB B1 CP1 SING N N 3 BDB OB1 HO11 SING N N 4 BDB OB2 HO21 SING N N 5 BDB CP1 CP2 DOUB Y N 6 BDB CP1 CP6 SING Y N 7 BDB CP2 CP3 SING Y N 8 BDB CP2 HC21 SING N N 9 BDB CP3 CP4 DOUB Y N 10 BDB CP3 HC31 SING N N 11 BDB CP4 CP5 SING Y N 12 BDB CP4 CB1 SING Y N 13 BDB CP5 CP6 DOUB Y N 14 BDB CP5 HC51 SING N N 15 BDB CP6 HC61 SING N N 16 BDB CB1 CB2 DOUB Y N 17 BDB CB1 CB6 SING Y N 18 BDB CB2 CB3 SING Y N 19 BDB CB2 HB21 SING N N 20 BDB CB3 CB4 DOUB Y N 21 BDB CB3 HB31 SING N N 22 BDB CB4 CB5 SING Y N 23 BDB CB4 B2 SING N N 24 BDB CB5 CB6 DOUB Y N 25 BDB CB5 HB51 SING N N 26 BDB CB6 HB61 SING N N 27 BDB B2 OH1 SING N N 28 BDB B2 OH2 SING N N 29 BDB OH1 HH11 SING N N 30 BDB OH2 HH21 SING N N 31 # 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 BDB SMILES ACDLabs 10.04 "OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O" BDB SMILES_CANONICAL CACTVS 3.341 "OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O" BDB SMILES CACTVS 3.341 "OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O" BDB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B(c1ccc(cc1)c2ccc(cc2)B(O)O)(O)O" BDB SMILES "OpenEye OEToolkits" 1.5.0 "B(c1ccc(cc1)c2ccc(cc2)B(O)O)(O)O" BDB InChI InChI 1.03 "InChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H" BDB InChIKey InChI 1.03 SLHKDOGTVUCXKX-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 BDB "SYSTEMATIC NAME" ACDLabs 10.04 ;biphenyl-4,4'-diyldiboronic acid ; BDB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[4-(dihydroxyboranyl)phenyl]phenyl]boronic 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 BDB "Create component" 2001-11-20 RCSB BDB "Modify aromatic_flag" 2011-06-04 RCSB BDB "Modify descriptor" 2011-06-04 RCSB #