data_DTU
# 
_chem_comp.id                                    DTU 
_chem_comp.name                                  (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 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                        154.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DTU 
_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 
DTU S1   S1   S 0 1 N N N -27.606 -32.782 15.902 -0.047 0.128  3.406  S1   DTU 1  
DTU C1   C1   C 0 1 N N N -25.966 -32.926 16.388 -0.614 -0.425 1.774  C1   DTU 2  
DTU C2   C2   C 0 1 N N S -26.020 -31.882 17.346 0.238  0.233  0.688  C2   DTU 3  
DTU O2   O2   O 0 1 N N N -26.096 -32.530 18.544 1.607  -0.135 0.868  O2   DTU 4  
DTU C3   C3   C 0 1 N N R -24.883 -30.994 17.343 -0.238 -0.233 -0.688 C3   DTU 5  
DTU O3   O3   O 0 1 N N N -24.929 -30.130 16.671 -1.607 0.135  -0.868 O3   DTU 6  
DTU C4   C4   C 0 1 N N N -24.550 -30.441 18.632 0.614  0.425  -1.774 C4   DTU 7  
DTU S4   S4   S 0 1 N N N -23.459 -31.768 18.992 0.047  -0.128 -3.406 S4   DTU 8  
DTU H1   H1   H 0 1 N N N -27.570 -33.481 15.260 -0.904 -0.547 4.192  H1   DTU 9  
DTU H1C1 1H1C H 0 0 N N N -25.183 -32.864 15.597 -1.658 -0.143 1.637  H1C1 DTU 10 
DTU H1C2 2H1C H 0 0 N N N -25.612 -33.926 16.730 -0.517 -1.508 1.704  H1C2 DTU 11 
DTU H2   H2   H 0 1 N N N -26.951 -31.288 17.190 0.142  1.317  0.757  H2   DTU 12 
DTU HA   HA   H 0 1 N N N -26.132 -31.830 19.186 1.648  -1.099 0.799  HA   DTU 13 
DTU H3   H3   H 0 1 N N N -24.005 -31.602 17.021 -0.142 -1.317 -0.757 H3   DTU 14 
DTU HB   HB   H 0 1 N N N -24.180 -29.545 16.669 -1.648 1.099  -0.799 HB   DTU 15 
DTU H4C1 1H4C H 0 0 N N N -25.371 -30.204 19.349 0.517  1.508  -1.704 H4C1 DTU 16 
DTU H4C2 2H4C H 0 0 N N N -24.169 -29.395 18.691 1.658  0.143  -1.637 H4C2 DTU 17 
DTU H4   H4   H 0 1 N N N -23.240 -31.404 19.841 0.904  0.547  -4.192 H4   DTU 18 
# 
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 
DTU S1 C1   SING N N 1  
DTU S1 H1   SING N N 2  
DTU C1 C2   SING N N 3  
DTU C1 H1C1 SING N N 4  
DTU C1 H1C2 SING N N 5  
DTU C2 O2   SING N N 6  
DTU C2 C3   SING N N 7  
DTU C2 H2   SING N N 8  
DTU O2 HA   SING N N 9  
DTU C3 O3   SING N N 10 
DTU C3 C4   SING N N 11 
DTU C3 H3   SING N N 12 
DTU O3 HB   SING N N 13 
DTU C4 S4   SING N N 14 
DTU C4 H4C1 SING N N 15 
DTU C4 H4C2 SING N N 16 
DTU S4 H4   SING N N 17 
# 
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 
DTU SMILES           ACDLabs              10.04 SCC(O)C(O)CS                                          
DTU InChI            InChI                1.02b InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ 
DTU InChIKey         InChI                1.02b VHJLVAABSRFDPM-ZXZARUISBS                             
DTU SMILES_CANONICAL CACTVS               3.341 O[C@H](CS)[C@@H](O)CS                                 
DTU SMILES           CACTVS               3.341 O[CH](CS)[CH](O)CS                                    
DTU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H](CS)O)O)S                                
DTU SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(CS)O)O)S                                        
# 
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 
DTU "SYSTEMATIC NAME" ACDLabs              10.04 (2R,3S)-1,4-disulfanylbutane-2,3-diol   
DTU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R)-1,4-bis-sulfanylbutane-2,3-diol 
# 
