data_0N3 # _chem_comp.id 0N3 _chem_comp.name "3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 B N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-13 _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 273.071 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0N3 _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 4E3I _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 0N3 B03 B03 B 0 1 N N N 26.310 4.964 16.297 4.928 -0.228 -0.590 B03 0N3 1 0N3 O04 O04 O 0 1 N N N 25.341 4.070 16.930 5.969 -0.241 0.376 O04 0N3 2 0N3 O05 O05 O 0 1 N N N 26.500 6.089 17.225 5.116 -0.865 -1.845 O05 0N3 3 0N3 C06 C06 C 0 1 N N N 25.720 5.432 14.917 3.566 0.485 -0.268 C06 0N3 4 0N3 N07 N07 N 0 1 N N N 24.258 5.555 14.878 2.690 -0.440 0.456 N07 0N3 5 0N3 S08 S08 S 0 1 N N N 23.472 6.006 13.545 1.138 0.005 0.820 S08 0N3 6 0N3 O09 O09 O 0 1 N N N 24.095 7.194 13.002 0.612 -1.108 1.530 O09 0N3 7 0N3 O10 O10 O 0 1 N N N 22.128 6.305 13.876 1.274 1.274 1.445 O10 0N3 8 0N3 C11 C11 C 0 1 N N N 23.528 4.758 12.371 0.324 0.173 -0.793 C11 0N3 9 0N3 C12 C12 C 0 1 Y N N 22.738 4.990 11.110 -1.113 0.580 -0.590 C12 0N3 10 0N3 C13 C13 C 0 1 Y N N 23.206 5.899 10.158 -1.450 1.921 -0.539 C13 0N3 11 0N3 C14 C14 C 0 1 Y N N 22.453 6.082 8.992 -2.767 2.303 -0.354 C14 0N3 12 0N3 C15 C15 C 0 1 Y N N 21.267 5.392 8.756 -3.753 1.349 -0.219 C15 0N3 13 0N3 C16 C16 C 0 1 Y N N 20.839 4.503 9.725 -3.420 -0.007 -0.270 C16 0N3 14 0N3 C17 C17 C 0 1 N N N 19.556 3.703 9.513 -4.470 -1.035 -0.126 C17 0N3 15 0N3 O18 O18 O 0 1 N N N 19.099 3.030 10.460 -5.753 -0.666 0.055 O18 0N3 16 0N3 O19 O19 O 0 1 N N N 18.994 3.704 8.385 -4.178 -2.213 -0.170 O19 0N3 17 0N3 C20 C20 C 0 1 Y N N 21.572 4.301 10.882 -2.090 -0.385 -0.463 C20 0N3 18 0N3 H1 H1 H 0 1 N N N 25.680 3.776 17.767 5.778 0.282 1.166 H1 0N3 19 0N3 H2 H2 H 0 1 N N N 26.857 5.767 18.045 5.983 -1.280 -1.950 H2 0N3 20 0N3 H3 H3 H 0 1 N N N 26.022 4.702 14.152 3.754 1.365 0.347 H3 0N3 21 0N3 H4 H4 H 0 1 N N N 26.152 6.415 14.677 3.086 0.788 -1.198 H4 0N3 22 0N3 H5 H5 H 0 1 N N N 24.014 6.220 15.584 3.020 -1.313 0.721 H5 0N3 23 0N3 H6 H6 H 0 1 N N N 23.147 3.839 12.841 0.838 0.934 -1.381 H6 0N3 24 0N3 H7 H7 H 0 1 N N N 24.580 4.614 12.085 0.361 -0.780 -1.319 H7 0N3 25 0N3 H8 H8 H 0 1 N N N 24.124 6.446 10.317 -0.681 2.673 -0.644 H8 0N3 26 0N3 H9 H9 H 0 1 N N N 22.804 6.783 8.249 -3.023 3.352 -0.316 H9 0N3 27 0N3 H10 H10 H 0 1 N N N 20.702 5.546 7.849 -4.780 1.648 -0.074 H10 0N3 28 0N3 H11 H11 H 0 1 N N N 18.319 2.569 10.174 -6.406 -1.375 0.144 H11 0N3 29 0N3 H12 H12 H 0 1 N N N 21.222 3.591 11.616 -1.825 -1.432 -0.503 H12 0N3 30 # 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 0N3 O19 C17 DOUB N N 1 0N3 C15 C14 DOUB Y N 2 0N3 C15 C16 SING Y N 3 0N3 C14 C13 SING Y N 4 0N3 C17 C16 SING N N 5 0N3 C17 O18 SING N N 6 0N3 C16 C20 DOUB Y N 7 0N3 C13 C12 DOUB Y N 8 0N3 C20 C12 SING Y N 9 0N3 C12 C11 SING N N 10 0N3 C11 S08 SING N N 11 0N3 O09 S08 DOUB N N 12 0N3 S08 O10 DOUB N N 13 0N3 S08 N07 SING N N 14 0N3 N07 C06 SING N N 15 0N3 C06 B03 SING N N 16 0N3 B03 O04 SING N N 17 0N3 B03 O05 SING N N 18 0N3 O04 H1 SING N N 19 0N3 O05 H2 SING N N 20 0N3 C06 H3 SING N N 21 0N3 C06 H4 SING N N 22 0N3 N07 H5 SING N N 23 0N3 C11 H6 SING N N 24 0N3 C11 H7 SING N N 25 0N3 C13 H8 SING N N 26 0N3 C14 H9 SING N N 27 0N3 C15 H10 SING N N 28 0N3 O18 H11 SING N N 29 0N3 C20 H12 SING N N 30 # 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 0N3 SMILES ACDLabs 12.01 "O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O" 0N3 InChI InChI 1.03 "InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-2-7(4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13)" 0N3 InChIKey InChI 1.03 AHCSCYIPIIBZTG-UHFFFAOYSA-N 0N3 SMILES_CANONICAL CACTVS 3.370 "OB(O)CN[S](=O)(=O)Cc1cccc(c1)C(O)=O" 0N3 SMILES CACTVS 3.370 "OB(O)CN[S](=O)(=O)Cc1cccc(c1)C(O)=O" 0N3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)O" 0N3 SMILES "OpenEye OEToolkits" 1.7.6 "B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(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 0N3 "SYSTEMATIC NAME" ACDLabs 12.01 "3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid" 0N3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(dihydroxyboranylmethylsulfamoylmethyl)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 0N3 "Create component" 2012-03-13 RCSB 0N3 "Initial release" 2012-09-21 RCSB #