data_SSO
# 
_chem_comp.id                                    SSO 
_chem_comp.name                                  "1,4-DIDEOXY-1,4-[[2S,3S)-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                         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                     SSO 
_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        1TQS 
_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 
SSO C1   C1   C 0  1 N N S 31.520 66.463 6.711  3.741  -0.525 -0.699 C1   SSO 1  
SSO O1   O1   O 0  1 N N N 31.606 67.564 5.796  3.502  -1.063 -2.001 O1   SSO 2  
SSO C2   C2   C 0  1 N N S 32.672 66.636 7.789  3.778  0.999  -0.799 C2   SSO 3  
SSO O2   O2   O 0  1 N N N 33.797 65.893 7.265  4.656  1.516  0.204  O2   SSO 4  
SSO C3   C3   C 0  1 N N N 32.239 66.058 9.146  2.355  1.588  -0.590 C3   SSO 5  
SSO S4   S4   S 1  1 N N S 30.518 65.430 8.903  1.758  0.477  0.759  S4   SSO 6  
SSO C5   C5   C 0  1 N N R 30.257 66.602 7.457  2.653  -1.052 0.257  C5   SSO 7  
SSO C6   C6   C 0  1 N N N 28.952 66.409 6.684  3.285  -1.735 1.471  C6   SSO 8  
SSO O6   O6   O 0  1 N N N 27.777 66.627 7.515  4.153  -2.782 1.030  O6   SSO 9  
SSO C7   C7   C 0  1 N N N 29.773 65.968 10.488 0.099  0.089  0.137  C7   SSO 10 
SSO C8   C8   C 0  1 N N S 28.350 65.337 10.558 -0.781 1.339  0.217  C8   SSO 11 
SSO O8   O8   O 0  1 N N N 28.432 63.871 10.778 -0.270 2.339  -0.666 O8   SSO 12 
SSO C9   C9   C 0  1 N N S 27.421 66.073 11.597 -2.212 0.982  -0.190 C9   SSO 13 
SSO C10  C10  C 0  1 N N N 26.590 65.296 12.618 -3.091 2.231  -0.109 C10  SSO 14 
SSO O10  O10  O 0  1 N N N 25.579 66.268 12.835 -2.996 2.798  1.199  O10  SSO 15 
SSO O9   O9   O 0  1 N N N 27.314 67.564 11.446 -2.723 -0.018 0.694  O9   SSO 16 
SSO S9   S9   S 0  1 N N N 27.577 68.598 12.487 -3.702 -1.005 -0.214 S9   SSO 17 
SSO O11  O11  O -1 1 N N N 28.957 68.997 12.451 -4.681 -1.991 -1.122 O11  SSO 18 
SSO O12  O12  O -1 1 N N N 27.203 67.979 13.785 -2.413 -1.388 -1.188 O12  SSO 19 
SSO O13  O13  O -1 1 N N N 26.803 69.773 12.145 -4.027 -1.921 1.132  O13  SSO 20 
SSO H1   H1   H 0  1 N N N 31.591 65.494 6.165  4.712  -0.876 -0.350 H1   SSO 21 
SSO HO1  HO1  H 0  1 N N N 30.917 67.460 5.151  4.243  -0.788 -2.558 HO1  SSO 22 
SSO H2   H2   H 0  1 N N N 32.919 67.710 7.960  4.147  1.287  -1.784 H2   SSO 23 
SSO HO2  HO2  H 0  1 N N N 34.487 65.997 7.910  4.680  2.476  0.086  HO2  SSO 24 
SSO H31  1H3  H 0  1 N N N 32.334 66.781 9.989  1.747  1.485  -1.488 H31  SSO 25 
SSO H32  2H3  H 0  1 N N N 32.941 65.290 9.548  2.399  2.626  -0.259 H32  SSO 26 
SSO H5   H5   H 0  1 N N N 30.078 67.660 7.761  1.983  -1.736 -0.263 H5   SSO 27 
SSO H61  1H6  H 0  1 N N N 28.919 65.407 6.196  3.858  -1.005 2.042  H61  SSO 28 
SSO H62  2H6  H 0  1 N N N 28.925 67.052 5.774  2.501  -2.155 2.101  H62  SSO 29 
SSO HO6  HO6  H 0  1 N N N 26.966 66.507 7.035  4.530  -3.185 1.823  HO6  SSO 30 
SSO H71  1H7  H 0  1 N N N 29.768 67.076 10.617 -0.340 -0.704 0.742  H71  SSO 31 
SSO H72  2H7  H 0  1 N N N 30.405 65.725 11.374 0.167  -0.240 -0.900 H72  SSO 32 
SSO H8   H8   H 0  1 N N N 27.858 65.487 9.569  -0.778 1.720  1.238  H8   SSO 33 
SSO HO8  HO8  H 0  1 N N N 27.564 63.486 10.821 -0.289 1.962  -1.556 HO8  SSO 34 
SSO H9   H9   H 0  1 N N N 27.714 65.876 12.655 -2.215 0.601  -1.211 H9   SSO 35 
SSO H101 1H10 H 0  0 N N N 27.128 64.925 13.521 -4.127 1.960  -0.312 H101 SSO 36 
SSO H102 2H10 H 0  0 N N N 26.248 64.279 12.314 -2.755 2.961  -0.846 H102 SSO 37 
SSO H10  H10  H 0  1 N N N 25.063 65.785 13.470 -3.563 3.580  1.208  H10  SSO 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 
SSO C1  O1   SING N N 1  
SSO C1  C2   SING N N 2  
SSO C1  C5   SING N N 3  
SSO C1  H1   SING N N 4  
SSO O1  HO1  SING N N 5  
SSO C2  O2   SING N N 6  
SSO C2  C3   SING N N 7  
SSO C2  H2   SING N N 8  
SSO O2  HO2  SING N N 9  
SSO C3  S4   SING N N 10 
SSO C3  H31  SING N N 11 
SSO C3  H32  SING N N 12 
SSO S4  C5   SING N N 13 
SSO S4  C7   SING N N 14 
SSO C5  C6   SING N N 15 
SSO C5  H5   SING N N 16 
SSO C6  O6   SING N N 17 
SSO C6  H61  SING N N 18 
SSO C6  H62  SING N N 19 
SSO O6  HO6  SING N N 20 
SSO C7  C8   SING N N 21 
SSO C7  H71  SING N N 22 
SSO C7  H72  SING N N 23 
SSO C8  O8   SING N N 24 
SSO C8  C9   SING N N 25 
SSO C8  H8   SING N N 26 
SSO O8  HO8  SING N N 27 
SSO C9  C10  SING N N 28 
SSO C9  O9   SING N N 29 
SSO C9  H9   SING N N 30 
SSO C10 O10  SING N N 31 
SSO C10 H101 SING N N 32 
SSO C10 H102 SING N N 33 
SSO O10 H10  SING N N 34 
SSO O9  S9   SING N N 35 
SSO S9  O11  SING N N 36 
SSO S9  O12  SING N N 37 
SSO 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 
SSO SMILES           ACDLabs              10.04 [O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1                                                                                                  
SSO 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-/m1/s1/fC9H18O9S2/q-2 
SSO InChIKey         InChI                1.02b NYHLFUZUGSMDBR-YVEGXGTCDT                                                                                                                         
SSO 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                                                                            
SSO SMILES           CACTVS               3.341 OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO                                                                                   
SSO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H](C(CO)OS([O-])([O-])[O-])O)CO)O)O                                                                               
SSO 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           SSO 
_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        "({[(1S,2S)-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)" 
# 
