data_STB
# 
_chem_comp.id                                    STB 
_chem_comp.name                                  4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 N3 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        317.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     STB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OKN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
STB C1     C1     C 0 1 Y N N -4.622 4.950  14.824 -0.944 -0.077 1.687  C1     STB 1  
STB C2     C2     C 0 1 Y N N -6.021 4.939  15.199 -1.739 -0.306 2.811  C2     STB 2  
STB C3     C3     C 0 1 Y N N -6.567 3.809  15.935 -1.181 -0.247 4.071  C3     STB 3  
STB C4     C4     C 0 1 Y N N -5.718 2.683  16.298 0.164  0.039  4.222  C4     STB 4  
STB C5     C5     C 0 1 Y N N -4.320 2.698  15.901 0.956  0.272  3.112  C5     STB 5  
STB C6     C6     C 0 1 Y N N -3.774 3.827  15.169 0.411  0.210  1.846  C6     STB 6  
STB C7     C7     C 0 1 N N N -4.049 6.128  14.173 -1.536 -0.140 0.333  C7     STB 7  
STB O7     O7     O 0 1 N N N -4.645 7.069  13.780 -2.718 -0.392 0.198  O7     STB 8  
STB N      N      N 0 1 N N N -2.594 6.178  13.994 -0.766 0.081  -0.749 N      STB 9  
STB "C1'"  "C1'"  C 0 1 N N N -2.007 7.369  13.330 -1.353 0.018  -2.090 "C1'"  STB 10 
STB "C2'"  "C2'"  C 0 1 N N N -1.247 8.246  14.337 -0.271 0.306  -3.134 "C2'"  STB 11 
STB "C3'"  "C3'"  C 0 1 N N N -1.230 9.720  13.900 -0.884 0.241  -4.534 "C3'"  STB 12 
STB "C4'"  "C4'"  C 0 1 N N N -0.765 10.652 15.040 0.197  0.529  -5.578 "C4'"  STB 13 
STB "N5'"  "N5'"  N 0 1 N N N 0.564  11.241 14.734 -0.391 0.467  -6.922 "N5'"  STB 14 
STB "C6'"  "C6'"  C 0 1 N N N 1.461  10.726 15.766 0.693  0.751  -7.871 "C6'"  STB 15 
STB "S7'"  "S7'"  S 0 1 N N N 3.167  10.575 15.613 1.505  -0.800 -8.344 "S7'"  STB 16 
STB S      S      S 0 1 N N N -6.318 1.412  17.235 0.869  0.114  5.834  S      STB 17 
STB O1S    O1S    O 0 1 N N N -6.027 1.505  18.592 -0.213 0.373  6.718  O1S    STB 18 
STB O2S    O2S    O 0 1 N N N -7.834 1.473  16.899 2.037  0.914  5.708  O2S    STB 19 
STB N3S    N3S    N 0 1 N N N -5.624 0.208  16.733 1.404  -1.406 6.212  N3S    STB 20 
STB H2     H2     H 0 1 N N N -6.668 5.788  14.924 -2.789 -0.531 2.695  H2     STB 21 
STB H3     H3     H 0 1 N N N -7.632 3.805  16.219 -1.794 -0.424 4.941  H3     STB 22 
STB H5     H5     H 0 1 N N N -3.668 1.845  16.157 2.006  0.495  3.236  H5     STB 23 
STB H6     H6     H 0 1 N N N -2.711 3.831  14.873 1.032  0.389  0.980  H6     STB 24 
STB HN     HN     H 0 1 N N N -2.009 5.409  14.320 0.176  0.282  -0.641 HN     STB 25 
STB "H1'1" "1H1'" H 0 0 N N N -1.361 7.081  12.467 -1.766 -0.975 -2.260 "H1'1" STB 26 
STB "H1'2" "2H1'" H 0 0 N N N -2.779 7.953  12.777 -2.146 0.761  -2.175 "H1'2" STB 27 
STB "H2'1" "1H2'" H 0 0 N N N -1.655 8.130  15.368 0.141  1.300  -2.964 "H2'1" STB 28 
STB "H2'2" "2H2'" H 0 0 N N N -0.215 7.861  14.515 0.521  -0.435 -3.049 "H2'2" STB 29 
STB "H3'1" "1H3'" H 0 0 N N N -0.614 9.863  12.981 -1.297 -0.752 -4.704 "H3'1" STB 30 
STB "H3'2" "2H3'" H 0 0 N N N -2.220 10.035 13.497 -1.677 0.984  -4.619 "H3'2" STB 31 
STB "H4'1" "1H4'" H 0 0 N N N -1.522 11.438 15.263 0.610  1.523  -5.408 "H4'1" STB 32 
STB "H4'2" "2H4'" H 0 0 N N N -0.767 10.130 16.025 0.990  -0.213 -5.493 "H4'2" STB 33 
STB HN5    HN5    H 0 1 N N N 0.556  12.258 14.665 -0.665 -0.491 -7.074 HN5    STB 34 
STB "H6'1" "1H6'" H 0 0 N N N 1.275  11.333 16.682 0.283  1.231  -8.759 "H6'1" STB 35 
STB "H6'2" "2H6'" H 0 0 N N N 1.075  9.719  16.050 1.421  1.413  -7.403 "H6'2" STB 36 
STB HS7    HS7    H 0 1 N N N 3.750  10.240 16.284 2.437  -0.328 -9.190 HS7    STB 37 
STB HN31   1HN3   H 0 0 N N N -5.986 -0.559 17.298 1.828  -1.573 7.068  HN31   STB 38 
STB HN32   2HN3   H 0 0 N N N -4.606 0.283  16.741 1.290  -2.132 5.578  HN32   STB 39 
# 
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 
STB C1    C2     DOUB Y N 1  
STB C1    C6     SING Y N 2  
STB C1    C7     SING N N 3  
STB C2    C3     SING Y N 4  
STB C2    H2     SING N N 5  
STB C3    C4     DOUB Y N 6  
STB C3    H3     SING N N 7  
STB C4    C5     SING Y N 8  
STB C4    S      SING N N 9  
STB C5    C6     DOUB Y N 10 
STB C5    H5     SING N N 11 
STB C6    H6     SING N N 12 
STB C7    O7     DOUB N N 13 
STB C7    N      SING N N 14 
STB N     "C1'"  SING N N 15 
STB N     HN     SING N N 16 
STB "C1'" "C2'"  SING N N 17 
STB "C1'" "H1'1" SING N N 18 
STB "C1'" "H1'2" SING N N 19 
STB "C2'" "C3'"  SING N N 20 
STB "C2'" "H2'1" SING N N 21 
STB "C2'" "H2'2" SING N N 22 
STB "C3'" "C4'"  SING N N 23 
STB "C3'" "H3'1" SING N N 24 
STB "C3'" "H3'2" SING N N 25 
STB "C4'" "N5'"  SING N N 26 
STB "C4'" "H4'1" SING N N 27 
STB "C4'" "H4'2" SING N N 28 
STB "N5'" "C6'"  SING N N 29 
STB "N5'" HN5    SING N N 30 
STB "C6'" "S7'"  SING N N 31 
STB "C6'" "H6'1" SING N N 32 
STB "C6'" "H6'2" SING N N 33 
STB "S7'" HS7    SING N N 34 
STB S     O1S    DOUB N N 35 
STB S     O2S    DOUB N N 36 
STB S     N3S    SING N N 37 
STB N3S   HN31   SING N N 38 
STB N3S   HN32   SING N N 39 
# 
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 
STB SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(C(=O)NCCCCNCS)cc1                                                                                                    
STB InChI            InChI                1.02b InChI=1/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)/f/h15H,13H2 
STB InChIKey         InChI                1.02b XLYYIFIRODREFK-QZINJFTLCI                                                                                                            
STB SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS                                                                                                  
STB SMILES           CACTVS               3.341 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS                                                                                                  
STB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N                                                                                                    
STB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N                                                                                                    
# 
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 
STB "SYSTEMATIC NAME" ACDLabs              10.04 4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide 
STB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide   
# 
