data_BSF # _chem_comp.id BSF _chem_comp.name "{[(benzylsulfonyl)amino]methyl}boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 B 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 2010-08-03 _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 229.061 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BSF _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 3O86 _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 BSF OAA OAA O 0 1 N N N -1.335 -0.220 2.469 -0.146 1.054 1.447 OAA BSF 1 BSF OAB OAB O 0 1 N N N -1.445 -2.810 2.275 0.099 1.872 -0.875 OAB BSF 2 BSF OAC OAC O 0 1 N N N -5.174 -2.373 5.784 -4.327 -1.619 -0.908 OAC BSF 3 BSF OAD OAD O 0 1 N N N -6.925 -3.434 4.120 -5.040 0.280 0.482 OAD BSF 4 BSF CAF CAF C 0 1 Y N N -0.479 -3.552 -2.367 4.797 -0.334 0.161 CAF BSF 5 BSF CAG CAG C 0 1 Y N N 0.080 -2.458 -1.682 3.996 -0.790 1.191 CAG BSF 6 BSF CAH CAH C 0 1 Y N N -1.832 -3.880 -2.175 4.233 0.002 -1.056 CAH BSF 7 BSF CAI CAI C 0 1 Y N N -0.708 -1.704 -0.793 2.632 -0.912 1.005 CAI BSF 8 BSF CAJ CAJ C 0 1 Y N N -2.622 -3.129 -1.285 2.869 -0.121 -1.243 CAJ BSF 9 BSF CAK CAK C 0 1 N N N -4.496 -2.645 3.135 -2.555 -0.444 0.572 CAK BSF 10 BSF CAL CAL C 0 1 N N N -2.892 -1.262 0.387 0.581 -0.712 -0.416 CAL BSF 11 BSF NAM NAM N 0 1 N N N -3.619 -1.467 3.274 -1.844 0.559 -0.225 NAM BSF 12 BSF CAN CAN C 0 1 Y N N -2.067 -2.038 -0.573 2.068 -0.577 -0.213 CAN BSF 13 BSF SAP SAP S 0 1 N N N -2.289 -1.458 2.111 -0.235 0.842 0.045 SAP BSF 14 BSF BOR BOR B 0 1 N N N -5.599 -2.703 4.350 -4.021 -0.599 0.032 BOR BSF 15 BSF HAF HAF H 0 1 N N N 0.130 -4.139 -3.039 5.862 -0.234 0.308 HAF BSF 16 BSF HAG HAG H 0 1 N N N 1.116 -2.196 -1.839 4.437 -1.052 2.142 HAG BSF 17 BSF HAH HAH H 0 1 N N N -2.266 -4.710 -2.712 4.859 0.358 -1.861 HAH BSF 18 BSF HAI HAI H 0 1 N N N -0.273 -0.863 -0.274 2.007 -1.269 1.810 HAI BSF 19 BSF HAJ HAJ H 0 1 N N N -3.661 -3.387 -1.144 2.429 0.141 -2.194 HAJ BSF 20 BSF HAK HAK H 0 1 N N N -5.026 -2.585 2.173 -2.037 -1.401 0.498 HAK BSF 21 BSF HAKA HAKA H 0 0 N N N -3.880 -3.556 3.168 -2.583 -0.126 1.614 HAKA BSF 22 BSF HAL HAL H 0 1 N N N -2.844 -0.197 0.114 0.377 -0.933 -1.464 HAL BSF 23 BSF HALA HALA H 0 0 N N N -3.930 -1.621 0.332 0.201 -1.521 0.207 HALA BSF 24 BSF HNAM HNAM H 0 0 N N N -4.170 -0.645 3.128 -2.316 1.057 -0.910 HNAM BSF 25 BSF H11 H11 H 0 1 N N N -4.337 -1.923 5.771 -3.556 -2.117 -1.213 H11 BSF 26 BSF H12 H12 H 0 1 N N N -7.055 -3.570 3.189 -5.909 0.107 0.094 H12 BSF 27 # 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 BSF OAA SAP DOUB N N 1 BSF OAB SAP DOUB N N 2 BSF OAC BOR SING N N 3 BSF OAD BOR SING N N 4 BSF CAF CAG DOUB Y N 5 BSF CAF CAH SING Y N 6 BSF CAF HAF SING N N 7 BSF CAG CAI SING Y N 8 BSF CAG HAG SING N N 9 BSF CAH CAJ DOUB Y N 10 BSF CAH HAH SING N N 11 BSF CAI CAN DOUB Y N 12 BSF CAI HAI SING N N 13 BSF CAJ CAN SING Y N 14 BSF CAJ HAJ SING N N 15 BSF CAK NAM SING N N 16 BSF CAK BOR SING N N 17 BSF CAK HAK SING N N 18 BSF CAK HAKA SING N N 19 BSF CAL CAN SING N N 20 BSF CAL SAP SING N N 21 BSF CAL HAL SING N N 22 BSF CAL HALA SING N N 23 BSF NAM SAP SING N N 24 BSF NAM HNAM SING N N 25 BSF OAC H11 SING N N 26 BSF OAD H12 SING N N 27 # 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 BSF SMILES ACDLabs 12.01 "O=S(=O)(NCB(O)O)Cc1ccccc1" BSF SMILES_CANONICAL CACTVS 3.370 "OB(O)CN[S](=O)(=O)Cc1ccccc1" BSF SMILES CACTVS 3.370 "OB(O)CN[S](=O)(=O)Cc1ccccc1" BSF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "B(CNS(=O)(=O)Cc1ccccc1)(O)O" BSF SMILES "OpenEye OEToolkits" 1.7.0 "B(CNS(=O)(=O)Cc1ccccc1)(O)O" BSF InChI InChI 1.03 "InChI=1S/C8H12BNO4S/c11-9(12)7-10-15(13,14)6-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2" BSF InChIKey InChI 1.03 TTWWUAQISBIHPB-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 BSF "SYSTEMATIC NAME" ACDLabs 12.01 "{[(benzylsulfonyl)amino]methyl}boronic acid" BSF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(phenylmethylsulfonylamino)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 BSF "Create component" 2010-08-03 RCSB BSF "Modify aromatic_flag" 2011-06-04 RCSB BSF "Modify descriptor" 2011-06-04 RCSB #