data_D1D
# 
_chem_comp.id                                    D1D 
_chem_comp.name                                  (4S,5S)-1,2-DITHIANE-4,5-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-18 
_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                        152.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D1D 
_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        ? 
_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 
D1D S1   S1   S 0 1 N N N 8.463 -27.918 35.055 0.986  -0.283 -1.645 S1   D1D 1  
D1D C1   C1   C 0 1 N N N 8.684 -29.245 36.174 1.507  0.419  -0.056 C1   D1D 2  
D1D C2   C2   C 0 1 N N S 7.755 -30.443 36.042 0.723  -0.235 1.077  C2   D1D 3  
D1D O2   O2   O 0 1 N N N 7.044 -30.415 37.273 1.328  0.108  2.326  O2   D1D 4  
D1D C3   C3   C 0 1 N N S 6.653 -30.652 34.976 -0.724 0.235  1.076  C3   D1D 5  
D1D O3   O3   O 0 1 N N N 7.042 -31.824 34.273 -1.329 -0.108 2.325  O3   D1D 6  
D1D C4   C4   C 0 1 N N N 6.204 -29.707 33.865 -1.507 -0.419 -0.057 C4   D1D 7  
D1D S4   S4   S 0 1 N N N 7.025 -28.187 33.698 -0.985 0.283  -1.646 S4   D1D 8  
D1D H1C1 1H1C H 0 0 N N N 8.637 -28.857 37.218 1.318  1.492  -0.055 H1C1 D1D 9  
D1D H1C2 2H1C H 0 0 N N N 9.742 -29.593 36.127 2.572  0.239  0.088  H1C2 D1D 10 
D1D H2   H2   H 0 1 N N N 8.391 -31.359 36.046 0.749  -1.317 0.952  H2   D1D 11 
D1D HA   HA   H 0 1 N N N 6.464 -31.163 37.191 2.239  -0.214 2.293  HA   D1D 12 
D1D H3   H3   H 0 1 N N N 5.730 -30.924 35.539 -0.750 1.317  0.952  H3   D1D 13 
D1D HB   HB   H 0 1 N N N 6.365 -31.952 33.618 -2.237 0.222  2.296  HB   D1D 14 
D1D H4C1 1H4C H 0 0 N N N 6.239 -30.248 32.891 -2.572 -0.239 0.086  H4C1 D1D 15 
D1D H4C2 2H4C H 0 0 N N N 5.109 -29.520 33.966 -1.318 -1.493 -0.056 H4C2 D1D 16 
# 
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 
D1D S1 C1   SING N N 1  
D1D S1 S4   SING N N 2  
D1D C1 C2   SING N N 3  
D1D C1 H1C1 SING N N 4  
D1D C1 H1C2 SING N N 5  
D1D C2 O2   SING N N 6  
D1D C2 C3   SING N N 7  
D1D C2 H2   SING N N 8  
D1D O2 HA   SING N N 9  
D1D C3 O3   SING N N 10 
D1D C3 C4   SING N N 11 
D1D C3 H3   SING N N 12 
D1D O3 HB   SING N N 13 
D1D C4 S4   SING N N 14 
D1D C4 H4C1 SING N N 15 
D1D C4 H4C2 SING N N 16 
# 
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 
D1D SMILES           ACDLabs              10.04 OC1CSSCC1O                                                   
D1D InChI            InChI                1.02b InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1 
D1D InChIKey         InChI                1.02b YPGMOWHXEQDBBV-QWWZWVQMBP                                    
D1D SMILES_CANONICAL CACTVS               3.341 O[C@@H]1CSSC[C@H]1O                                          
D1D SMILES           CACTVS               3.341 O[CH]1CSSC[CH]1O                                             
D1D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H](CSS1)O)O                                      
D1D SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(CSS1)O)O                                               
# 
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 
D1D "SYSTEMATIC NAME" ACDLabs              10.04 (4S,5S)-1,2-dithiane-4,5-diol 
D1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S,5S)-1,2-dithiane-4,5-diol 
# 
