data_26E # _chem_comp.id 26E _chem_comp.name "7-(sulfamoylamino)methyl-7,8-dicarba-nido-undecaborane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 B9 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-30 _chem_comp.pdbx_modified_date 2013-12-27 _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 230.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 26E _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 4MDM _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 26E O2 O2 O 0 1 N N N -6.721 1.236 16.364 -6.721 1.236 16.364 O2 26E 1 26E S1 S1 S 0 1 N N N -5.316 0.901 16.399 -5.316 0.901 16.399 S1 26E 2 26E O1 O1 O 0 1 N N N -4.667 1.273 17.711 -4.667 1.273 17.711 O1 26E 3 26E N2 N2 N 0 1 N N N -5.109 -0.707 16.027 -5.109 -0.707 16.027 N2 26E 4 26E N1 N1 N 0 1 N N N -4.564 1.757 15.125 -4.564 1.757 15.125 N1 26E 5 26E C3 C3 C 0 1 N N N -4.695 3.233 15.077 -4.695 3.233 15.077 C3 26E 6 26E C7 C7 C 0 1 N N N -4.018 3.769 13.829 -4.018 3.769 13.829 C7 26E 7 26E B11 B11 B 0 1 N N N -4.526 3.320 12.352 -4.526 3.320 12.352 B11 26E 8 26E B6 B6 B 0 1 N N N -4.304 4.748 11.366 -4.304 4.748 11.366 B6 26E 9 26E B1 B1 B 0 1 N N N -3.770 6.134 12.385 -3.770 6.134 12.385 B1 26E 10 26E B2 B2 B 0 1 N N N -4.972 4.949 12.972 -4.972 4.949 12.972 B2 26E 11 26E B3 B3 B 0 1 N N N -3.685 5.510 14.043 -3.685 5.510 14.043 B3 26E 12 26E B5 B5 B 0 1 N N N -2.535 5.208 11.427 -2.535 5.208 11.427 B5 26E 13 26E B10 B10 B 0 1 N N N -3.041 3.483 11.292 -3.041 3.483 11.292 B10 26E 14 26E B9 B9 B 0 1 N N N -1.766 4.019 12.542 -1.766 4.019 12.542 B9 26E 15 26E B4 B4 B 0 1 N N N -2.224 5.707 13.112 -2.224 5.707 13.112 B4 26E 16 26E C8 C8 C 0 1 N N S -2.551 4.267 13.958 -2.551 4.267 13.958 C8 26E 17 26E H1 H1 H 0 1 N N N -4.135 -0.933 16.053 -4.135 -0.933 16.053 H1 26E 18 26E H2 H2 H 0 1 N N N -5.599 -1.269 16.693 -5.599 -1.269 16.693 H2 26E 19 26E H3 H3 H 0 1 N N N -3.587 1.551 15.170 -3.587 1.551 15.170 H3 26E 20 26E H4 H4 H 0 1 N N N -5.761 3.505 15.060 -5.761 3.505 15.059 H4 26E 21 26E H5 H5 H 0 1 N N N -4.220 3.671 15.967 -4.220 3.671 15.967 H5 26E 22 # 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 26E O2 S1 DOUB N N 1 26E S1 O1 DOUB N N 2 26E S1 N2 SING N N 3 26E S1 N1 SING N N 4 26E N1 C3 SING N N 5 26E C3 C7 SING N N 6 26E C7 B11 SING N N 7 26E C7 B2 SING N N 8 26E C7 C8 SING N N 9 26E B11 B6 SING N N 10 26E B6 B2 SING N N 11 26E B6 B10 SING N N 12 26E B1 B2 SING N N 13 26E B1 B3 SING N N 14 26E B1 B4 SING N N 15 26E B2 B3 SING N N 16 26E B3 B4 SING N N 17 26E B3 C8 SING N N 18 26E B5 B4 SING N N 19 26E B9 C8 SING N N 20 26E B4 C8 SING N N 21 26E N2 H1 SING N N 22 26E N2 H2 SING N N 23 26E N1 H3 SING N N 24 26E C3 H4 SING N N 25 26E C3 H5 SING N N 26 26E B5 B1 SING N N 27 26E B5 B6 SING N N 28 26E B5 B9 SING N N 29 26E B5 B10 SING N N 30 26E B6 B1 SING N N 31 26E B10 B9 SING N N 32 26E B10 B11 SING N N 33 26E C7 B3 SING N N 34 26E B4 B9 SING N N 35 26E B2 B11 SING N N 36 # 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 26E InChI InChI 1.03 "InChI=1S/C3H5B9N2O2S/c13-17(15,16)14-1-3-2-4-6-5(3)9(3)7(2,3)8(2,4)10(4,6)11(5,6,9)12(7,8,9)10/h14H,1H2,(H2,13,15,16)" 26E InChIKey InChI 1.03 VRKHBQSBPLXCRB-UHFFFAOYSA-N 26E SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)NC[C+]123[B-]45[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15" 26E SMILES CACTVS 3.385 "N[S](=O)(=O)NC[C+]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15" 26E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B123B45B167B289B31B823B966B744B622[C@]45C321CNS(=O)(=O)N" 26E SMILES "OpenEye OEToolkits" 1.7.6 "B123B45B167B289B31B823B966B744B622C45C321CNS(=O)(=O)N" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 26E "Create component" 2013-08-30 RCSB 26E "Initial release" 2014-01-01 RCSB #