data_DTD
# 
_chem_comp.id                                    DTD 
_chem_comp.name                                  "DITHIANE 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                     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                        152.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DTD 
_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        1QTN 
_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 
DTD S1  S1  S 0 1 N N N 1.868  49.304 21.948 0.986  0.283  -1.645 S1  DTD 1  
DTD C1  C1  C 0 1 N N N 3.007  50.215 20.886 1.507  -0.419 -0.056 C1  DTD 2  
DTD C2  C2  C 0 1 N N R 2.321  51.195 19.965 0.723  0.235  1.077  C2  DTD 3  
DTD O2  O2  O 0 1 N N N 3.319  51.772 19.140 1.328  -0.108 2.326  O2  DTD 4  
DTD C3  C3  C 0 1 N N R 1.503  52.300 20.598 -0.724 -0.235 1.076  C3  DTD 5  
DTD O3  O3  O 0 1 N N N 0.973  53.140 19.607 -1.329 0.108  2.325  O3  DTD 6  
DTD C4  C4  C 0 1 N N N 0.263  51.703 21.367 -1.507 0.419  -0.057 C4  DTD 7  
DTD S4  S4  S 0 1 N N N 0.910  50.824 22.789 -0.985 -0.283 -1.646 S4  DTD 8  
DTD H11 H11 H 0 1 N N N 3.789  50.726 21.494 2.572  -0.239 0.088  H11 DTD 9  
DTD H12 H12 H 0 1 N N N 3.651  49.513 20.306 1.318  -1.492 -0.055 H12 DTD 10 
DTD H21 H21 H 0 1 N N N 1.559  50.593 19.415 0.749  1.317  0.952  H21 DTD 11 
DTD HO2 HO2 H 0 1 N N N 2.887  52.388 18.560 2.239  0.214  2.293  HO2 DTD 12 
DTD H31 H31 H 0 1 N N N 2.180  52.853 21.289 -0.751 -1.317 0.952  H31 DTD 13 
DTD HO3 HO3 H 0 1 N N N 0.459  53.833 20.004 -2.237 -0.222 2.296  HO3 DTD 14 
DTD H41 H41 H 0 1 N N N -0.499 52.471 21.634 -1.318 1.493  -0.056 H41 DTD 15 
DTD H42 H42 H 0 1 N N N -0.392 51.072 20.721 -2.572 0.239  0.086  H42 DTD 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 
DTD S1 C1  SING N N 1  
DTD S1 S4  SING N N 2  
DTD C1 C2  SING N N 3  
DTD C1 H11 SING N N 4  
DTD C1 H12 SING N N 5  
DTD C2 O2  SING N N 6  
DTD C2 C3  SING N N 7  
DTD C2 H21 SING N N 8  
DTD O2 HO2 SING N N 9  
DTD C3 O3  SING N N 10 
DTD C3 C4  SING N N 11 
DTD C3 H31 SING N N 12 
DTD O3 HO3 SING N N 13 
DTD C4 S4  SING N N 14 
DTD C4 H41 SING N N 15 
DTD C4 H42 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 
DTD SMILES           ACDLabs              10.04 OC1CSSCC1O                                                   
DTD InChI            InChI                1.02b InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1 
DTD InChIKey         InChI                1.02b YPGMOWHXEQDBBV-IMJSIDKUBD                                    
DTD SMILES_CANONICAL CACTVS               3.341 O[C@H]1CSSC[C@@H]1O                                          
DTD SMILES           CACTVS               3.341 O[CH]1CSSC[CH]1O                                             
DTD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H](CSS1)O)O                                      
DTD 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 
DTD "SYSTEMATIC NAME" ACDLabs              10.04 (4R,5R)-1,2-dithiane-4,5-diol 
DTD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R,5R)-1,2-dithiane-4,5-diol 
# 
