data_DTO
# 
_chem_comp.id                                    DTO 
_chem_comp.name                                  1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-29 
_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                        170.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DTO 
_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        1QMH 
_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 
DTO S1   S1   S 0 1 N N N 30.603 78.413 43.146 -0.346 -0.218 2.983  S1   DTO 1  
DTO O1   O1   O 0 1 N Y N 31.931 79.443 43.318 0.818  -0.106 3.957  O1   DTO 2  
DTO C1   C1   C 0 1 N N N 31.300 77.218 41.993 0.552  -0.165 1.409  C1   DTO 3  
DTO C2   C2   C 0 1 N N S 30.668 77.174 40.617 -0.441 -0.265 0.250  C2   DTO 4  
DTO O2   O2   O 0 1 N N N 30.162 78.412 40.172 -1.356 0.829  0.312  O2   DTO 5  
DTO C3   C3   C 0 1 N N S 31.589 76.549 39.510 0.317  -0.221 -1.077 C3   DTO 6  
DTO O3   O3   O 0 1 N N N 32.775 76.043 40.191 1.038  1.008  -1.173 O3   DTO 7  
DTO C4   C4   C 0 1 N N N 31.656 77.571 38.307 -0.677 -0.321 -2.236 C4   DTO 8  
DTO S4   S4   S 0 1 N N N 32.818 77.099 36.992 0.222  -0.269 -3.810 S4   DTO 9  
DTO H1   H1   H 0 1 N N N 31.563 80.073 43.926 0.441  -0.125 4.847  H1   DTO 10 
DTO H12  2H1  H 0 1 N N N 32.399 77.380 41.899 1.103  0.772  1.336  H12  DTO 11 
DTO H11  1H1  H 0 1 N N N 31.285 76.200 42.448 1.251  -1.001 1.361  H11  DTO 12 
DTO H2   H2   H 0 1 N N N 29.801 76.489 40.768 -0.991 -1.203 0.323  H2   DTO 13 
DTO H2O1 1H2O H 0 0 N N N 29.765 78.384 39.309 -0.830 1.638  0.244  H2O1 DTO 14 
DTO H3   H3   H 0 1 N N N 31.237 75.637 38.973 1.015  -1.057 -1.124 H3   DTO 15 
DTO H3O1 1H3O H 0 0 N N N 33.332 75.664 39.521 0.385  1.719  -1.127 H3O1 DTO 16 
DTO H42  2H4  H 0 1 N N N 30.638 77.743 37.884 -1.227 -1.259 -2.162 H42  DTO 17 
DTO H41  1H4  H 0 1 N N N 31.883 78.597 38.679 -1.375 0.514  -2.188 H41  DTO 18 
DTO H4S  H4S  H 0 1 N N N 32.858 77.713 36.268 -0.806 -0.367 -4.670 H4S  DTO 19 
# 
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 
DTO S1 O1   SING N N 1  
DTO S1 C1   SING N N 2  
DTO O1 H1   SING N N 3  
DTO C1 C2   SING N N 4  
DTO C1 H12  SING N N 5  
DTO C1 H11  SING N N 6  
DTO C2 O2   SING N N 7  
DTO C2 C3   SING N N 8  
DTO C2 H2   SING N N 9  
DTO O2 H2O1 SING N N 10 
DTO C3 O3   SING N N 11 
DTO C3 C4   SING N N 12 
DTO C3 H3   SING N N 13 
DTO O3 H3O1 SING N N 14 
DTO C4 S4   SING N N 15 
DTO C4 H42  SING N N 16 
DTO C4 H41  SING N N 17 
DTO S4 H4S  SING N N 18 
# 
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 
DTO SMILES           ACDLabs              10.04 SCC(O)C(O)CSO                                                 
DTO InChI            InChI                1.02b InChI=1/C4H10O3S2/c5-3(1-8)4(6)2-9-7/h3-8H,1-2H2/t3-,4-/m1/s1 
DTO InChIKey         InChI                1.02b MFLGZMZEMVZQCC-QWWZWVQMBM                                     
DTO SMILES_CANONICAL CACTVS               3.341 OSC[C@@H](O)[C@H](O)CS                                        
DTO SMILES           CACTVS               3.341 OSC[CH](O)[CH](O)CS                                           
DTO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@@H](CSO)O)O)S                                      
DTO SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(CSO)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 
DTO "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3S)-2,3-dihydroxy-4-sulfanylbutane-1-sulfenic acid" 
DTO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S)-1-hydroxysulfanyl-4-sulfanyl-butane-2,3-diol     
# 
