data_25Y
# 
_chem_comp.id                                    25Y 
_chem_comp.name                                  "1-(sulfamoylamino)methyl-1,7-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                     25Y 
_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        4MDL 
_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 
25Y O2  O2  O 0 1 N N N -6.563 1.262  15.963 -6.563 1.262  15.963 O2  25Y 1  
25Y S1  S1  S 0 1 N N N -5.203 0.835  16.263 -5.203 0.835  16.263 S1  25Y 2  
25Y O1  O1  O 0 1 N N N -4.767 1.076  17.652 -4.767 1.076  17.652 O1  25Y 3  
25Y N2  N2  N 0 1 N N N -5.124 -0.770 15.863 -5.124 -0.770 15.863 N2  25Y 4  
25Y N1  N1  N 0 1 N N N -4.111 1.568  15.218 -4.111 1.568  15.218 N1  25Y 5  
25Y C1  C1  C 0 1 N N N -4.390 3.237  13.412 -4.390 3.237  13.412 C1  25Y 6  
25Y C3  C3  C 0 1 N N N -4.547 1.840  13.918 -4.547 1.840  13.918 C3  25Y 7  
25Y B2  B2  B 0 1 N N N -3.298 4.293  14.138 -3.298 4.293  14.138 B2  25Y 8  
25Y B6  B6  B 0 1 N N N -5.073 4.575  14.155 -5.073 4.575  14.155 B6  25Y 9  
25Y C7  C7  C 0 1 N N N -3.974 5.774  13.700 -3.974 5.774  13.700 C7  25Y 10 
25Y B8  B8  B 0 1 N N N -2.609 5.236  12.821 -2.609 5.236  12.821 B8  25Y 11 
25Y B3  B3  B 0 1 N N N -2.879 3.501  12.610 -2.879 3.501  12.610 B3  25Y 12 
25Y B4  B4  B 0 1 N N N -4.369 3.288  11.685 -4.369 3.288  11.685 B4  25Y 13 
25Y B10 B10 B 0 1 N N N -5.041 4.885  11.314 -5.041 4.885  11.314 B10 25Y 14 
25Y B12 B12 B 0 1 N N N -3.944 6.093  12.026 -3.944 6.093  12.026 B12 25Y 15 
25Y B9  B9  B 0 1 N N N -3.275 4.624  11.295 -3.275 4.624  11.295 B9  25Y 16 
25Y B11 B11 B 0 1 N N N -5.465 5.673  12.840 -5.465 5.673  12.840 B11 25Y 17 
25Y B5  B5  B 0 1 N N N -5.711 3.913  12.637 -5.711 3.913  12.637 B5  25Y 18 
25Y H1  H1  H 0 1 N N N -4.205 -1.116 16.051 -4.205 -1.116 16.051 H1  25Y 19 
25Y H2  H2  H 0 1 N N N -5.790 -1.282 16.406 -5.790 -1.282 16.406 H2  25Y 20 
25Y H3  H3  H 0 1 N N N -3.838 2.437  15.631 -3.838 2.437  15.631 H3  25Y 21 
25Y H4  H4  H 0 1 N N N -3.988 1.180  13.239 -3.988 1.180  13.239 H4  25Y 22 
25Y H5  H5  H 0 1 N N N -5.618 1.592  13.872 -5.618 1.592  13.872 H5  25Y 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 
25Y O2  S1  DOUB N N 1  
25Y S1  O1  DOUB N N 2  
25Y S1  N2  SING N N 3  
25Y S1  N1  SING N N 4  
25Y N1  C3  SING N N 5  
25Y C1  C3  SING N N 6  
25Y C1  B2  SING N N 7  
25Y C1  B6  SING N N 8  
25Y C1  B3  SING N N 9  
25Y C1  B4  SING N N 10 
25Y C1  B5  SING N N 11 
25Y B2  C7  SING N N 12 
25Y B2  B8  SING N N 13 
25Y B2  B3  SING N N 14 
25Y B6  C7  SING N N 15 
25Y B6  B11 SING N N 16 
25Y B6  B5  SING N N 17 
25Y C7  B8  SING N N 18 
25Y C7  B12 SING N N 19 
25Y C7  B11 SING N N 20 
25Y B8  B3  SING N N 21 
25Y B8  B12 SING N N 22 
25Y B8  B9  SING N N 23 
25Y B3  B4  SING N N 24 
25Y B3  B9  SING N N 25 
25Y B4  B10 SING N N 26 
25Y B4  B9  SING N N 27 
25Y B4  B5  SING N N 28 
25Y B10 B12 SING N N 29 
25Y B10 B9  SING N N 30 
25Y B10 B11 SING N N 31 
25Y B10 B5  SING N N 32 
25Y B12 B9  SING N N 33 
25Y B12 B11 SING N N 34 
25Y B11 B5  SING N N 35 
25Y B2  B6  SING N N 36 
25Y N2  H1  SING N N 37 
25Y N2  H2  SING N N 38 
25Y N1  H3  SING N N 39 
25Y C3  H4  SING N N 40 
25Y 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 
25Y InChI            InChI                1.03  "InChI=1S/C3H5B10N2O2S/c14-18(16,17)15-1-3-4-2-5(3,4)7(2)8(2)6(2,4)9(3,4)11(3)10(3,5,7)13(7,8,11)12(6,8,9)11/h15H,1H2,(H2,14,16,17)" 
25Y InChIKey         InChI                1.03  FSWDGZNQHMMSCQ-UHFFFAOYSA-N                                                                                                          
25Y SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)NC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]%11%13([B]47%12%18)[C]%14%16%17%19" 
25Y SMILES           CACTVS               3.385 "N[S](=O)(=O)NC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]%11%13([B]47%12%18)[C]%14%16%17%19" 
25Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B1234B567B189B212B33%10B454B656B787C911B232B715C4%1062CNS(=O)(=O)N"                                                                 
25Y SMILES           "OpenEye OEToolkits" 1.7.6 "B1234B567B189B212B33%10B454B656B787C911B232B715C4%1062CNS(=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 
25Y "Create component" 2013-08-30 RCSB 
25Y "Initial release"  2014-01-01 RCSB 
