data_BH6 # _chem_comp.id BH6 _chem_comp.name "{[(2-chlorobenzoyl)amino]methyl}boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 B Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-13 _chem_comp.pdbx_modified_date 2011-07-22 _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 213.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BH6 _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 2Y4A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BH6 B B B 0 1 N N N -0.949 -2.979 36.408 3.534 0.164 -0.195 B BH6 1 BH6 CL CL CL 0 0 N N N -2.429 2.258 37.211 -1.834 -2.136 -0.139 CL BH6 2 BH6 O1 O1 O 0 1 N Y N -1.224 -2.005 37.579 4.049 -1.061 -0.698 O1 BH6 3 BH6 O2 O2 O 0 1 N Y N -2.252 -3.573 35.859 3.809 1.381 -0.872 O2 BH6 4 BH6 C3 C3 C 0 1 N N N -0.304 -2.199 35.166 2.655 0.171 1.106 C3 BH6 5 BH6 N4 N4 N 0 1 N N N -1.142 -1.109 34.703 1.331 0.717 0.798 N4 BH6 6 BH6 C5 C5 C 0 1 N N N -1.232 0.090 35.265 0.312 -0.112 0.501 C5 BH6 7 BH6 O6 O6 O 0 1 N N N -0.580 0.381 36.252 0.491 -1.315 0.488 O6 BH6 8 BH6 C7 C7 C 0 1 Y N N -2.097 1.139 34.648 -1.023 0.439 0.190 C7 BH6 9 BH6 C8 C8 C 0 1 Y N N -2.267 1.099 33.265 -1.231 1.819 0.198 C8 BH6 10 BH6 C11 C11 C 0 1 Y N N -3.029 2.087 32.647 -2.480 2.328 -0.093 C11 BH6 11 BH6 C12 C12 C 0 1 Y N N -3.602 3.111 33.406 -3.526 1.474 -0.393 C12 BH6 12 BH6 C13 C13 C 0 1 Y N N -3.424 3.153 34.785 -3.329 0.105 -0.403 C13 BH6 13 BH6 C14 C14 C 0 1 Y N N -2.660 2.167 35.412 -2.083 -0.418 -0.119 C14 BH6 14 BH6 HO1 HO1 H 0 1 N N N -1.280 -2.494 38.392 4.574 -0.965 -1.504 HO1 BH6 15 BH6 HO2 HO2 H 0 1 N N N -2.869 -3.696 36.571 3.417 2.161 -0.455 HO2 BH6 16 BH6 H3 H3 H 0 1 N N N 0.666 -1.785 35.479 2.549 -0.848 1.479 H3 BH6 17 BH6 H3A H3A H 0 1 N N N -0.194 -2.915 34.338 3.135 0.787 1.866 H3A BH6 18 BH6 HN4 HN4 H 0 1 N N N -1.700 -1.275 33.890 1.188 1.677 0.808 HN4 BH6 19 BH6 H8 H8 H 0 1 N N N -1.814 0.312 32.681 -0.416 2.488 0.433 H8 BH6 20 BH6 H11 H11 H 0 1 N N N -3.178 2.062 31.578 -2.641 3.396 -0.086 H11 BH6 21 BH6 H12 H12 H 0 1 N N N -4.188 3.876 32.918 -4.502 1.878 -0.620 H12 BH6 22 BH6 H13 H13 H 0 1 N N N -3.874 3.944 35.367 -4.150 -0.557 -0.638 H13 BH6 23 # 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 BH6 C3 B SING N N 1 BH6 O2 B SING N N 2 BH6 B O1 SING N N 3 BH6 C14 CL SING N N 4 BH6 O1 HO1 SING N N 5 BH6 O2 HO2 SING N N 6 BH6 N4 C3 SING N N 7 BH6 C3 H3 SING N N 8 BH6 C3 H3A SING N N 9 BH6 N4 C5 SING N N 10 BH6 N4 HN4 SING N N 11 BH6 C7 C5 SING N N 12 BH6 C5 O6 DOUB N N 13 BH6 C8 C7 DOUB Y N 14 BH6 C7 C14 SING Y N 15 BH6 C11 C8 SING Y N 16 BH6 C8 H8 SING N N 17 BH6 C11 C12 DOUB Y N 18 BH6 C11 H11 SING N N 19 BH6 C12 C13 SING Y N 20 BH6 C12 H12 SING N N 21 BH6 C13 C14 DOUB Y N 22 BH6 C13 H13 SING N N 23 # 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 BH6 SMILES ACDLabs 12.01 "O=C(c1ccccc1Cl)NCB(O)O" BH6 SMILES_CANONICAL CACTVS 3.352 "OB(O)CNC(=O)c1ccccc1Cl" BH6 SMILES CACTVS 3.352 "OB(O)CNC(=O)c1ccccc1Cl" BH6 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "B(CNC(=O)c1ccccc1Cl)(O)O" BH6 SMILES "OpenEye OEToolkits" 1.6.1 "B(CNC(=O)c1ccccc1Cl)(O)O" BH6 InChI InChI 1.03 "InChI=1S/C8H9BClNO3/c10-7-4-2-1-3-6(7)8(12)11-5-9(13)14/h1-4,13-14H,5H2,(H,11,12)" BH6 InChIKey InChI 1.03 LXIUYRUEMMFAQV-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 BH6 "SYSTEMATIC NAME" ACDLabs 12.01 "{[(2-chlorobenzoyl)amino]methyl}boronic acid" BH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2-chlorophenyl)carbonylamino]methylboronic 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 BH6 "Create component" 2011-01-13 EBI BH6 "Modify aromatic_flag" 2011-06-04 RCSB BH6 "Modify descriptor" 2011-06-04 RCSB #