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 
