data_7NJ # _chem_comp.id 7NJ _chem_comp.name "(3-bromo-4-methylphenyl)boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 B Br O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-12-01 _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 214.852 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7NJ _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 5TYP _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 7NJ BR BR1 BR 0 0 N N N -14.846 -7.655 -19.306 -2.239 -0.810 0.001 BR01 7NJ 1 7NJ C02 C1 C 0 1 Y N N -16.161 -8.919 -19.866 -0.617 0.162 0.002 C02 7NJ 2 7NJ C03 C2 C 0 1 Y N N -16.729 -8.675 -21.084 0.590 -0.510 0.001 C03 7NJ 3 7NJ C04 C3 C 0 1 Y N N -17.683 -9.549 -21.541 1.784 0.208 0.001 C04 7NJ 4 7NJ B05 B1 B 0 1 N N N -18.390 -9.283 -23.020 3.159 -0.550 -0.001 B05 7NJ 5 7NJ O07 O1 O 0 1 N Y N -19.686 -8.276 -22.709 3.187 -1.970 -0.003 O07 7NJ 6 7NJ O08 O2 O 0 1 N Y N -17.338 -8.423 -23.983 4.374 0.183 -0.000 O08 7NJ 7 7NJ C09 C4 C 0 1 Y N N -18.088 -10.649 -20.813 1.754 1.602 0.003 C09 7NJ 8 7NJ C10 C5 C 0 1 Y N N -17.516 -10.888 -19.593 0.544 2.263 0.004 C10 7NJ 9 7NJ C11 C6 C 0 1 Y N N -16.555 -10.019 -19.123 -0.640 1.546 -0.002 C11 7NJ 10 7NJ C12 C7 C 0 1 N N N -15.952 -10.333 -17.791 -1.959 2.275 -0.007 C12 7NJ 11 7NJ H1 H1 H 0 1 N N N -16.435 -7.818 -21.671 0.607 -1.590 -0.001 H1 7NJ 12 7NJ H2 H2 H 0 1 N Y N -20.315 -8.729 -22.159 4.078 -2.346 -0.004 H2 7NJ 13 7NJ H3 H3 H 0 1 N Y N -16.582 -8.961 -24.186 5.168 -0.370 -0.001 H3 7NJ 14 7NJ H4 H4 H 0 1 N N N -18.847 -11.313 -21.201 2.677 2.162 0.004 H4 7NJ 15 7NJ H5 H5 H 0 1 N N N -17.813 -11.745 -19.007 0.519 3.343 0.006 H5 7NJ 16 7NJ H6 H6 H 0 1 N N N -16.536 -9.842 -16.999 -2.280 2.453 1.020 H6 7NJ 17 7NJ H7 H7 H 0 1 N N N -15.961 -11.421 -17.632 -1.846 3.228 -0.523 H7 7NJ 18 7NJ H8 H8 H 0 1 N N N -14.915 -9.966 -17.762 -2.706 1.670 -0.521 H8 7NJ 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 7NJ O08 B05 SING N N 1 7NJ B05 O07 SING N N 2 7NJ B05 C04 SING N N 3 7NJ C04 C03 DOUB Y N 4 7NJ C04 C09 SING Y N 5 7NJ C03 C02 SING Y N 6 7NJ C09 C10 DOUB Y N 7 7NJ C02 BR SING N N 8 7NJ C02 C11 DOUB Y N 9 7NJ C10 C11 SING Y N 10 7NJ C11 C12 SING N N 11 7NJ C03 H1 SING N N 12 7NJ O07 H2 SING N N 13 7NJ O08 H3 SING N N 14 7NJ C09 H4 SING N N 15 7NJ C10 H5 SING N N 16 7NJ C12 H6 SING N N 17 7NJ C12 H7 SING N N 18 7NJ C12 H8 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 7NJ SMILES ACDLabs 12.01 "Brc1c(ccc(c1)B(O)O)C" 7NJ InChI InChI 1.03 "InChI=1S/C7H8BBrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3" 7NJ InChIKey InChI 1.03 VBESRPDPCSIDEN-UHFFFAOYSA-N 7NJ SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1Br)B(O)O" 7NJ SMILES CACTVS 3.385 "Cc1ccc(cc1Br)B(O)O" 7NJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(c(c1)Br)C)(O)O" 7NJ SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc(c(c1)Br)C)(O)O" # 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 7NJ "SYSTEMATIC NAME" ACDLabs 12.01 "(3-bromo-4-methylphenyl)boronic acid" 7NJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3-bromanyl-4-methyl-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 7NJ "Create component" 2016-11-21 RCSB 7NJ "Initial release" 2017-12-06 RCSB #