data_4CB # _chem_comp.id 4CB _chem_comp.name "4-CARBOXYPHENYLBORONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 B 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 165.939 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4CB _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 1KDW _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 4CB B B B 0 1 N N N 26.851 5.173 16.518 0.020 -0.000 2.911 B 4CB 1 4CB OB1 OB1 O 0 1 N N N 25.927 4.031 16.763 1.259 -0.001 3.605 OB1 4CB 2 4CB OB2 OB2 O 0 1 N N N 26.884 6.052 17.715 -1.199 0.000 3.638 OB2 4CB 3 4CB CP1 CP1 C 0 1 Y N N 26.349 5.966 15.270 -0.000 -0.000 1.341 CP1 4CB 4 4CB CP2 CP2 C 0 1 Y N N 25.976 5.262 14.130 -1.216 0.000 0.661 CP2 4CB 5 4CB CP3 CP3 C 0 1 Y N N 25.433 5.907 13.025 -1.236 0.000 -0.716 CP3 4CB 6 4CB CP4 CP4 C 0 1 Y N N 25.257 7.321 13.076 -0.037 0.000 -1.431 CP4 4CB 7 4CB CX CX C 0 1 N N N 24.545 8.049 11.953 -0.057 -0.000 -2.911 CX 4CB 8 4CB OX1 OX1 O 0 1 N N N 24.117 9.310 12.151 1.100 -0.000 -3.600 OX1 4CB 9 4CB OX2 OX2 O 0 1 N N N 24.331 7.484 10.871 -1.116 -0.000 -3.504 OX2 4CB 10 4CB CP5 CP5 C 0 1 Y N N 25.665 8.025 14.248 1.180 -0.000 -0.749 CP5 4CB 11 4CB CP6 CP6 C 0 1 Y N N 26.196 7.347 15.312 1.197 0.004 0.629 CP6 4CB 12 4CB HO11 1HO1 H 0 0 N N N 25.906 3.469 15.998 1.051 -0.001 4.549 HO11 4CB 13 4CB HO21 1HO2 H 0 0 N N N 27.473 6.781 17.559 -0.966 0.000 4.576 HO21 4CB 14 4CB HC21 1HC2 H 0 0 N N N 26.114 4.168 14.102 -2.144 0.000 1.215 HC21 4CB 15 4CB HC31 1HC3 H 0 0 N N N 25.151 5.316 12.137 -2.179 0.000 -1.243 HC31 4CB 16 4CB HOX1 1HOX H 0 0 N N N 23.671 9.766 11.447 1.087 -0.001 -4.566 HOX1 4CB 17 4CB HC51 1HC5 H 0 0 N N N 25.568 9.120 14.334 2.108 -0.001 -1.300 HC51 4CB 18 4CB HC61 1HC6 H 0 0 N N N 26.502 7.916 16.206 2.139 0.004 1.157 HC61 4CB 19 # 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 4CB B OB1 SING N N 1 4CB B OB2 SING N N 2 4CB B CP1 SING N N 3 4CB OB1 HO11 SING N N 4 4CB OB2 HO21 SING N N 5 4CB CP1 CP2 DOUB Y N 6 4CB CP1 CP6 SING Y N 7 4CB CP2 CP3 SING Y N 8 4CB CP2 HC21 SING N N 9 4CB CP3 CP4 DOUB Y N 10 4CB CP3 HC31 SING N N 11 4CB CP4 CX SING N N 12 4CB CP4 CP5 SING Y N 13 4CB CX OX1 SING N N 14 4CB CX OX2 DOUB N N 15 4CB OX1 HOX1 SING N N 16 4CB CP5 CP6 DOUB Y N 17 4CB CP5 HC51 SING N N 18 4CB CP6 HC61 SING N N 19 # 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 4CB SMILES ACDLabs 10.04 "O=C(O)c1ccc(B(O)O)cc1" 4CB SMILES_CANONICAL CACTVS 3.341 "OB(O)c1ccc(cc1)C(O)=O" 4CB SMILES CACTVS 3.341 "OB(O)c1ccc(cc1)C(O)=O" 4CB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B(c1ccc(cc1)C(=O)O)(O)O" 4CB SMILES "OpenEye OEToolkits" 1.5.0 "B(c1ccc(cc1)C(=O)O)(O)O" 4CB InChI InChI 1.03 "InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)" 4CB InChIKey InChI 1.03 SIAVMDKGVRXFAX-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 4CB "SYSTEMATIC NAME" ACDLabs 10.04 "4-(dihydroxyboranyl)benzoic acid" 4CB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(dihydroxyboranyl)benzoic 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 4CB "Create component" 2001-11-20 RCSB 4CB "Modify descriptor" 2011-06-04 RCSB #