data_25X
# 
_chem_comp.id                                    25X 
_chem_comp.name                                  "1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 B10 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                        241.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     25X 
_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        4MDG 
_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 
25X O2  O2  O 0 1 N N N -6.514 3.083 16.108 -6.514 3.083 16.108 O2  25X 1  
25X S   S   S 0 1 N N N -5.202 2.601 16.443 -5.202 2.601 16.443 S   25X 2  
25X O1  O1  O 0 1 N N N -4.804 2.815 17.802 -4.804 2.815 17.802 O1  25X 3  
25X N2  N2  N 0 1 N N N -5.138 0.989 16.116 -5.138 0.989 16.116 N2  25X 4  
25X N1  N1  N 0 1 N N N -4.137 3.479 15.541 -4.137 3.479 15.541 N1  25X 5  
25X C3  C3  C 0 1 N N N -4.308 3.501 14.132 -4.308 3.501 14.132 C3  25X 6  
25X C1  C1  C 0 1 N N N -4.231 4.888 13.532 -4.231 4.888 13.532 C1  25X 7  
25X B6  B6  B 0 1 N N N -5.627 5.581 12.805 -5.627 5.581 12.805 B6  25X 8  
25X B5  B5  B 0 1 N N N -4.216 5.084 11.844 -4.216 5.084 11.844 B5  25X 9  
25X B3  B3  B 0 1 N N N -3.252 6.006 14.402 -3.252 6.006 14.402 B3  25X 10 
25X C2  C2  C 0 1 N N N -4.959 6.166 14.266 -4.959 6.166 14.266 C2  25X 11 
25X B7  B7  B 0 1 N N N -5.481 7.329 13.130 -5.481 7.329 13.130 B7  25X 12 
25X B4  B4  B 0 1 N N N -2.756 5.350 12.837 -2.756 5.350 12.837 B4  25X 13 
25X B10 B10 B 0 1 N N N -3.179 6.522 11.578 -3.179 6.522 11.578 B10 25X 14 
25X B12 B12 B 0 1 N N N -3.967 7.907 12.376 -3.967 7.907 12.376 B12 25X 15 
25X B9  B9  B 0 1 N N N -2.592 7.100 13.175 -2.592 7.100 13.175 B9  25X 16 
25X B11 B11 B 0 1 N N N -4.967 6.667 11.556 -4.967 6.667 11.556 B11 25X 17 
25X B8  B8  B 0 1 N N N -4.023 7.583 14.128 -4.023 7.583 14.128 B8  25X 18 
25X H1  H1  H 0 1 N N N -4.230 0.638 16.344 -4.230 0.638 16.344 H1  25X 19 
25X H2  H2  H 0 1 N N N -5.827 0.511 16.661 -5.827 0.511 16.661 H2  25X 20 
25X H3  H3  H 0 1 N N N -4.188 4.425 15.860 -4.188 4.425 15.860 H3  25X 21 
25X H4  H4  H 0 1 N N N -3.521 2.881 13.677 -3.521 2.882 13.677 H4  25X 22 
25X H5  H5  H 0 1 N N N -5.294 3.074 13.895 -5.294 3.074 13.895 H5  25X 23 
# 
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 
25X O2  S   DOUB N N 1  
25X S   O1  DOUB N N 2  
25X S   N2  SING N N 3  
25X S   N1  SING N N 4  
25X N1  C3  SING N N 5  
25X C3  C1  SING N N 6  
25X C1  B6  SING N N 7  
25X C1  B5  SING N N 8  
25X C1  B3  SING N N 9  
25X C1  C2  SING N N 10 
25X C1  B4  SING N N 11 
25X B6  B5  SING N N 12 
25X B6  C2  SING N N 13 
25X B6  B7  SING N N 14 
25X B6  B11 SING N N 15 
25X B5  B4  SING N N 16 
25X B5  B10 SING N N 17 
25X B5  B11 SING N N 18 
25X B3  C2  SING N N 19 
25X B3  B4  SING N N 20 
25X B3  B9  SING N N 21 
25X B3  B8  SING N N 22 
25X C2  B7  SING N N 23 
25X C2  B8  SING N N 24 
25X B7  B12 SING N N 25 
25X B7  B11 SING N N 26 
25X B7  B8  SING N N 27 
25X B4  B10 SING N N 28 
25X B4  B9  SING N N 29 
25X B10 B12 SING N N 30 
25X B10 B11 SING N N 31 
25X B12 B9  SING N N 32 
25X B12 B11 SING N N 33 
25X B12 B8  SING N N 34 
25X B9  B8  SING N N 35 
25X B9  B10 SING N N 36 
25X N2  H1  SING N N 37 
25X N2  H2  SING N N 38 
25X N1  H3  SING N N 39 
25X C3  H4  SING N N 40 
25X C3  H5  SING N N 41 
# 
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 
25X InChI            InChI                1.03  "InChI=1S/C3H5B10N2O2S/c14-18(16,17)15-1-3-2-4(3)6(2)7(2)5(2,3)9(3)8(3,4)10(4,6)12(6,7)11(5,7,9)13(8,9,10)12/h15H,1H2,(H2,14,16,17)" 
25X InChIKey         InChI                1.03  WQWJNYUSODCUQX-UHFFFAOYSA-N                                                                                                          
25X SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)NC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16"   
25X SMILES           CACTVS               3.385 "N[S](=O)(=O)NC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16"   
25X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612CNS(=O)(=O)N"                                                                 
25X SMILES           "OpenEye OEToolkits" 1.7.6 "B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612CNS(=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 
25X "Create component" 2013-08-30 RCSB 
25X "Initial release"  2014-01-01 RCSB 
