data_MA1
# 
_chem_comp.id                                    MA1 
_chem_comp.name                                  1,4-dithio-alpha-D-glucopyranose 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O4 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                        212.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MA1 
_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        1JFH 
_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 
MA1 C1  C1  C 0 1 N N R 17.921 24.770 18.732 1.352  -0.517 -1.031 C1  MA1 1  
MA1 C2  C2  C 0 1 N N R 19.117 25.194 17.864 0.003  -0.773 -1.706 C2  MA1 2  
MA1 C3  C3  C 0 1 N N R 20.445 24.908 18.569 -1.085 0.002  -0.956 C3  MA1 3  
MA1 C4  C4  C 0 1 N N S 20.457 25.527 19.964 -1.017 -0.372 0.528  C4  MA1 4  
MA1 C5  C5  C 0 1 N N R 19.220 25.063 20.734 0.408  -0.145 1.034  C5  MA1 5  
MA1 C6  C6  C 0 1 N N N 19.131 25.696 22.116 0.478  -0.482 2.525  C6  MA1 6  
MA1 S1  S1  S 0 1 N Y N 17.970 22.977 19.010 1.705  1.261  -1.047 S1  MA1 7  
MA1 O2  O2  O 0 1 N N N 19.091 24.495 16.626 0.056  -0.332 -3.065 O2  MA1 8  
MA1 O3  O3  O 0 1 N N N 21.515 25.431 17.795 -2.368 -0.342 -1.482 O3  MA1 9  
MA1 S4  S4  S 0 1 N N N 21.958 25.070 20.903 -2.167 0.667  1.469  S4  MA1 10 
MA1 O5  O5  O 0 1 N N N 18.017 25.410 20.015 1.313  -0.981 0.316  O5  MA1 11 
MA1 O6  O6  O 0 1 N N N 18.115 25.089 22.899 1.809  -0.268 3.000  O6  MA1 12 
MA1 H1  H1  H 0 1 N N N 16.978 25.058 18.211 2.135  -1.047 -1.574 H1  MA1 13 
MA1 H2  H2  H 0 1 N N N 19.034 26.291 17.686 -0.223 -1.839 -1.678 H2  MA1 14 
MA1 H3  H3  H 0 1 N N N 20.567 23.804 18.674 -0.918 1.072  -1.073 H3  MA1 15 
MA1 H4  H4  H 0 1 N N N 20.452 26.635 19.844 -1.288 -1.420 0.653  H4  MA1 16 
MA1 H5  H5  H 0 1 N N N 19.315 23.957 20.842 0.684  0.898  0.885  H5  MA1 17 
MA1 H61 1H6 H 0 1 N N N 20.115 25.676 22.638 0.203  -1.526 2.675  H61 MA1 18 
MA1 H62 2H6 H 0 1 N N N 18.992 26.800 22.051 -0.210 0.158  3.075  H62 MA1 19 
MA1 HS1 HS1 H 0 1 N N N 17.231 22.715 19.546 2.901  1.267  -0.432 HS1 MA1 20 
MA1 HO2 HO2 H 0 1 N N N 19.830 24.757 16.089 0.757  -0.840 -3.496 HO2 MA1 21 
MA1 HO3 HO3 H 0 1 N N N 22.339 25.253 18.232 -2.360 -0.101 -2.419 HO3 MA1 22 
MA1 HS4 HS4 H 0 1 N N N 21.965 25.455 21.771 -3.326 0.332  0.874  HS4 MA1 23 
MA1 HO6 HO6 H 0 1 N N N 18.059 25.483 23.761 1.810  -0.491 3.941  HO6 MA1 24 
# 
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 
MA1 C1 C2  SING N N 1  
MA1 C1 S1  SING N N 2  
MA1 C1 O5  SING N N 3  
MA1 C1 H1  SING N N 4  
MA1 C2 C3  SING N N 5  
MA1 C2 O2  SING N N 6  
MA1 C2 H2  SING N N 7  
MA1 C3 C4  SING N N 8  
MA1 C3 O3  SING N N 9  
MA1 C3 H3  SING N N 10 
MA1 C4 C5  SING N N 11 
MA1 C4 S4  SING N N 12 
MA1 C4 H4  SING N N 13 
MA1 C5 C6  SING N N 14 
MA1 C5 O5  SING N N 15 
MA1 C5 H5  SING N N 16 
MA1 C6 O6  SING N N 17 
MA1 C6 H61 SING N N 18 
MA1 C6 H62 SING N N 19 
MA1 S1 HS1 SING N N 20 
MA1 O2 HO2 SING N N 21 
MA1 O3 HO3 SING N N 22 
MA1 S4 HS4 SING N N 23 
MA1 O6 HO6 SING N N 24 
# 
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 
MA1 SMILES           ACDLabs              10.04 OC1C(S)C(OC(S)C1O)CO                                                                  
MA1 InChI            InChI                1.02b InChI=1/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6-/m1/s1 
MA1 InChIKey         InChI                1.02b MUOMBPNNVXJUGT-QZABAPFNBN                                                             
MA1 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1S                                            
MA1 SMILES           CACTVS               3.341 OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1S                                                   
MA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S)O)O)S)O                                        
MA1 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)S)O)O)S)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 
MA1 "SYSTEMATIC NAME" ACDLabs              10.04 1,4-dithio-alpha-D-glucopyranose                                   
MA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis-sulfanyl-oxane-3,4-diol 
# 
