data_SSD
# 
_chem_comp.id                                    SSD 
_chem_comp.name                                  "1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 O9 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DIASTEREOMER OF SALACINOL" 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     2004-06-22 
_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                        334.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SSD 
_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        1TQT 
_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 
SSD C1   C1   C 0  1 N N S 31.646 66.335 6.799  -3.284 -0.487 0.798  C1   SSD 1  
SSD C2   C2   C 0  1 N N S 32.704 66.524 7.877  -3.127 0.908  1.402  C2   SSD 2  
SSD C3   C3   C 0  1 N N N 32.212 65.756 9.146  -1.723 1.485  1.066  C3   SSD 3  
SSD C5   C5   C 0  1 N N R 30.366 66.516 7.460  -2.490 -0.684 -0.508 C5   SSD 4  
SSD S4   S4   S 1  1 N N S 30.472 65.314 8.771  -1.555 0.893  -0.675 S4   SSD 5  
SSD O2   O2   O 0  1 N N N 33.853 65.912 7.331  -4.133 1.770  0.866  O2   SSD 6  
SSD O1   O1   O 0  1 N N N 31.713 67.335 5.727  -2.837 -1.452 1.752  O1   SSD 7  
SSD C6   C6   C 0  1 N N N 29.380 66.222 6.325  -3.439 -0.882 -1.692 C6   SSD 8  
SSD O6   O6   O 0  1 N N N 28.189 66.335 7.062  -4.306 -1.987 -1.429 O6   SSD 9  
SSD C7   C7   C 0  1 N N N 29.622 65.946 10.179 0.143  0.259  -0.630 C7   SSD 10 
SSD C8   C8   C 0  1 N N R 29.340 65.042 11.332 1.121  1.429  -0.500 C8   SSD 11 
SSD C9   C9   C 0  1 N N R 28.229 65.574 12.268 2.554  0.894  -0.462 C9   SSD 12 
SSD C10  C10  C 0  1 N N N 28.032 64.699 13.496 3.532  2.063  -0.332 C10  SSD 13 
SSD O10  O10  O 0  1 N N N 29.192 64.674 14.300 3.191  2.844  0.815  O10  SSD 14 
SSD O8   O8   O 0  1 N N N 28.795 63.791 10.891 0.969  2.303  -1.620 O8   SSD 15 
SSD O9   O9   O 0  1 N N N 28.482 66.904 12.733 2.706  0.019  0.658  O9   SSD 16 
SSD S9   S9   S 0  1 N N N 27.615 68.077 12.383 2.541  -1.529 0.084  S9   SSD 17 
SSD O11  O11  O -1 1 N N N 27.291 68.066 10.996 2.375  -3.078 -0.491 O11  SSD 18 
SSD O12  O12  O -1 1 N N N 28.378 69.257 12.819 4.190  -1.655 -0.054 O12  SSD 19 
SSD O13  O13  O -1 1 N N N 26.433 67.886 13.121 1.789  -1.973 1.496  O13  SSD 20 
SSD H1   H1   H 0  1 N N N 31.798 65.334 6.333  -4.341 -0.662 0.594  H1   SSD 21 
SSD H2   H2   H 0  1 N N N 32.902 67.584 8.163  -3.243 0.848  2.484  H2   SSD 22 
SSD H31  1H3  H 0  1 N N N 32.343 66.321 10.099 -0.954 1.056  1.708  H31  SSD 23 
SSD H32  2H3  H 0  1 N N N 32.851 64.887 9.428  -1.719 2.574  1.118  H32  SSD 24 
SSD H5   H5   H 0  1 N N N 30.073 67.492 7.913  -1.807 -1.529 -0.419 H5   SSD 25 
SSD HO2  HO2  H 0  1 N N N 34.513 66.030 8.004  -4.023 2.629  1.296  HO2  SSD 26 
SSD HO1  HO1  H 0  1 N N N 31.053 67.217 5.054  -3.407 -1.362 2.528  HO1  SSD 27 
SSD H61  1H6  H 0  1 N N N 29.532 65.270 5.766  -4.034 0.021  -1.836 H61  SSD 28 
SSD H62  2H6  H 0  1 N N N 29.465 66.858 5.413  -2.859 -1.082 -2.593 H62  SSD 29 
SSD HO6  HO6  H 0  1 N N N 27.578 66.153 6.358  -4.886 -2.076 -2.197 HO6  SSD 30 
SSD H71  1H7  H 0  1 N N N 28.662 66.402 9.841  0.352  -0.288 -1.549 H71  SSD 31 
SSD H72  2H7  H 0  1 N N N 30.171 66.841 10.554 0.259  -0.408 0.224  H72  SSD 32 
SSD H8   H8   H 0  1 N N N 30.325 64.958 11.847 0.913  1.976  0.419  H8   SSD 33 
SSD H9   H9   H 0  1 N N N 27.311 65.562 11.635 2.762  0.346  -1.381 H9   SSD 34 
SSD H101 1H10 H 0  0 N N N 27.705 63.670 13.217 3.474  2.686  -1.225 H101 SSD 35 
SSD H102 2H10 H 0  0 N N N 27.136 65.011 14.081 4.546  1.679  -0.222 H102 SSD 36 
SSD H10  H10  H 0  1 N N N 29.069 64.127 15.067 3.830  3.568  0.860  H10  SSD 37 
SSD HO8  HO8  H 0  1 N N N 28.615 63.215 11.625 1.162  1.781  -2.411 HO8  SSD 38 
# 
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 
SSD C1  C2   SING N N 1  
SSD C1  C5   SING N N 2  
SSD C1  O1   SING N N 3  
SSD C1  H1   SING N N 4  
SSD C2  C3   SING N N 5  
SSD C2  O2   SING N N 6  
SSD C2  H2   SING N N 7  
SSD C3  S4   SING N N 8  
SSD C3  H31  SING N N 9  
SSD C3  H32  SING N N 10 
SSD C5  S4   SING N N 11 
SSD C5  C6   SING N N 12 
SSD C5  H5   SING N N 13 
SSD S4  C7   SING N N 14 
SSD O2  HO2  SING N N 15 
SSD O1  HO1  SING N N 16 
SSD C6  O6   SING N N 17 
SSD C6  H61  SING N N 18 
SSD C6  H62  SING N N 19 
SSD O6  HO6  SING N N 20 
SSD C7  C8   SING N N 21 
SSD C7  H71  SING N N 22 
SSD C7  H72  SING N N 23 
SSD C8  C9   SING N N 24 
SSD C8  O8   SING N N 25 
SSD C8  H8   SING N N 26 
SSD C9  C10  SING N N 27 
SSD C9  O9   SING N N 28 
SSD C9  H9   SING N N 29 
SSD C10 O10  SING N N 30 
SSD C10 H101 SING N N 31 
SSD C10 H102 SING N N 32 
SSD O10 H10  SING N N 33 
SSD O8  HO8  SING N N 34 
SSD O9  S9   SING N N 35 
SSD S9  O11  SING N N 36 
SSD S9  O12  SING N N 37 
SSD S9  O13  SING N N 38 
# 
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 
SSD SMILES           ACDLabs              10.04 [O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1                                                                                                  
SSD InChI            InChI                1.02b InChI=1/C9H20O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6+,7+,8+,9-,19+/m0/s1/fC9H18O9S2/q-2 
SSD InChIKey         InChI                1.02b NYHLFUZUGSMDBR-KEUIHHPNDG                                                                                                                         
SSD SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O[S]([O-])([O-])[O-])[C@@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO                                                                          
SSD SMILES           CACTVS               3.341 OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO                                                                                   
SSD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H]([S@@+]1C[C@@H]([C@@H](CO)OS([O-])([O-])[O-])O)CO)O)O                                                                         
SSD SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C([S+]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           SSD 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "({[(1R,2R)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name)" 
# 
