data_0NG # _chem_comp.id 0NG _chem_comp.name "({[(chloromethyl)sulfonyl]amino}methyl)boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H7 B Cl N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-16 _chem_comp.pdbx_modified_date 2012-09-21 _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 187.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0NG _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 4E3O _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 0NG B03 B03 B 0 1 N N N 26.221 4.972 16.282 3.086 -0.411 -0.132 B03 0NG 1 0NG O04 O04 O 0 1 N N N 25.164 3.983 16.572 4.035 0.638 -0.264 O04 0NG 2 0NG O05 O05 O 0 1 N N N 26.386 5.828 17.448 3.462 -1.635 0.481 O05 0NG 3 0NG C06 C06 C 0 1 N N N 25.865 5.795 14.993 1.621 -0.214 -0.660 C06 0NG 4 0NG N07 N07 N 0 1 N N N 24.453 6.152 14.885 0.817 0.451 0.369 N07 0NG 5 0NG S08 S08 S 0 1 N N N 23.734 6.236 13.446 -0.806 0.679 0.133 S08 0NG 6 0NG O09 O09 O 0 1 N N N 22.446 6.844 13.552 -1.238 1.361 1.302 O09 0NG 7 0NG O10 O10 O 0 1 N N N 24.447 7.160 12.608 -0.891 1.291 -1.146 O10 0NG 8 0NG C11 C11 C 0 1 N N N 23.639 4.649 12.663 -1.496 -0.998 0.083 C11 0NG 9 0NG CL1 CL1 CL 0 0 N N N 22.477 4.438 11.396 -3.279 -0.907 -0.172 CL1 0NG 10 0NG H1 H1 H 0 1 N N N 25.393 3.494 17.353 3.711 1.401 -0.761 H1 0NG 11 0NG H2 H2 H 0 1 N N N 26.600 5.295 18.205 4.382 -1.661 0.776 H2 0NG 12 0NG H3 H3 H 0 1 N N N 26.138 5.194 14.113 1.638 0.400 -1.560 H3 0NG 13 0NG H4 H4 H 0 1 N N N 26.456 6.723 15.001 1.184 -1.185 -0.891 H4 0NG 14 0NG H5 H5 H 0 1 N N N 24.353 7.053 15.307 1.235 0.757 1.189 H5 0NG 15 0NG H6 H6 H 0 1 N N N 23.408 3.911 13.445 -1.040 -1.555 -0.735 H6 0NG 16 0NG H7 H7 H 0 1 N N N 24.630 4.434 12.237 -1.289 -1.504 1.026 H7 0NG 17 # 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 0NG CL1 C11 SING N N 1 0NG O10 S08 DOUB N N 2 0NG C11 S08 SING N N 3 0NG S08 O09 DOUB N N 4 0NG S08 N07 SING N N 5 0NG N07 C06 SING N N 6 0NG C06 B03 SING N N 7 0NG B03 O04 SING N N 8 0NG B03 O05 SING N N 9 0NG O04 H1 SING N N 10 0NG O05 H2 SING N N 11 0NG C06 H3 SING N N 12 0NG C06 H4 SING N N 13 0NG N07 H5 SING N N 14 0NG C11 H6 SING N N 15 0NG C11 H7 SING N N 16 # 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 0NG SMILES ACDLabs 12.01 "ClCS(=O)(=O)NCB(O)O" 0NG InChI InChI 1.03 "InChI=1S/C2H7BClNO4S/c4-2-10(8,9)5-1-3(6)7/h5-7H,1-2H2" 0NG InChIKey InChI 1.03 DYDOICABPAYWAK-UHFFFAOYSA-N 0NG SMILES_CANONICAL CACTVS 3.370 "OB(O)CN[S](=O)(=O)CCl" 0NG SMILES CACTVS 3.370 "OB(O)CN[S](=O)(=O)CCl" 0NG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)CCl)(O)O" 0NG SMILES "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)CCl)(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 0NG "SYSTEMATIC NAME" ACDLabs 12.01 "({[(chloromethyl)sulfonyl]amino}methyl)boronic acid" 0NG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(chloromethylsulfonylamino)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 0NG "Create component" 2012-03-16 RCSB 0NG "Initial release" 2012-09-21 RCSB #