data_DGS
# 
_chem_comp.id                                    DGS 
_chem_comp.name                                  3,6-ANHYDRO-D-GALACTOSE-2-SULFATE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-24 
_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                        242.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DGS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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                  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 
DGS C1  C1  C 0 1 N N S 27.101 7.496 11.864 1.716  -1.792 1.363  C1  DGS 1  
DGS C2  C2  C 0 1 N N R 27.423 6.035 11.449 1.559  -1.280 2.808  C2  DGS 2  
DGS C3  C3  C 0 1 N N S 28.800 5.584 11.969 0.159  -0.690 3.027  C3  DGS 3  
DGS C4  C4  C 0 1 N N S 28.800 5.774 13.464 -0.892 -1.734 2.676  C4  DGS 4  
DGS C5  C5  C 0 1 N N R 28.920 7.273 13.513 -0.703 -1.733 1.176  C5  DGS 5  
DGS C6  C6  C 0 1 N N N 29.924 7.548 12.381 -0.618 -0.240 0.869  C6  DGS 6  
DGS O1  O1  O 0 1 N Y N ?      ?     ?      2.829  -2.678 1.294  O1  DGS 7  
DGS O2  O2  O 0 1 N N N 26.364 5.162 11.901 1.778  -2.327 3.752  O2  DGS 8  
DGS O3  O3  O 0 1 N N N 29.807 6.463 11.436 -0.038 0.362  2.052  O3  DGS 9  
DGS O4  O4  O 0 1 N N N 29.934 5.137 14.037 -2.193 -1.307 3.048  O4  DGS 10 
DGS O5  O5  O 0 1 N N N 27.622 7.830 13.172 0.523  -2.424 0.874  O5  DGS 11 
DGS O7  O7  O 0 1 N N N 25.512 2.869 12.436 2.192  -3.396 6.046  O7  DGS 12 
DGS O8  O8  O 0 1 N N N 27.865 3.134 11.992 2.747  -1.007 5.624  O8  DGS 13 
DGS O9  O9  O 0 1 N N N 26.302 3.324 10.194 0.346  -1.747 5.734  O9  DGS 14 
DGS S   S   S 0 1 N N N 26.512 3.592 11.629 1.723  -1.997 5.349  S   DGS 15 
DGS H1  H1  H 0 1 N N N 27.441 8.509 11.601 1.946  -0.956 0.694  H1  DGS 16 
DGS H2  H2  H 0 1 N N N 27.478 5.983 10.352 2.331  -0.525 2.993  H2  DGS 17 
DGS H3  H3  H 0 1 N N N 28.997 4.541 11.681 0.030  -0.283 4.035  H3  DGS 18 
DGS H4  H4  H 0 1 N N N 27.939 5.360 14.010 -0.701 -2.706 3.141  H4  DGS 19 
DGS H5  H5  H 0 1 N N N 29.229 7.692 14.482 -1.516 -2.214 0.626  H5  DGS 20 
DGS H61 1H6 H 0 1 N N N 30.949 7.613 12.776 -0.003 0.002  -0.001 H61 DGS 21 
DGS H62 2H6 H 0 1 N N N 29.693 8.506 11.892 -1.612 0.200  0.741  H62 DGS 22 
DGS HO1 HO1 H 0 1 N N N -0.197 0.894 0.254  2.470  -3.578 1.333  HO1 DGS 23 
DGS HO4 HO4 H 0 1 N N N 30.626 5.776 14.165 -2.537 -0.775 2.312  HO4 DGS 24 
DGS HO7 HO7 H 0 1 N N N 25.859 2.714 13.306 1.701  -4.201 5.761  HO7 DGS 25 
# 
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 
DGS C1 C2  SING N N 1  
DGS C1 O1  SING N N 2  
DGS C1 O5  SING N N 3  
DGS C1 H1  SING N N 4  
DGS C2 C3  SING N N 5  
DGS C2 O2  SING N N 6  
DGS C2 H2  SING N N 7  
DGS C3 C4  SING N N 8  
DGS C3 O3  SING N N 9  
DGS C3 H3  SING N N 10 
DGS C4 C5  SING N N 11 
DGS C4 O4  SING N N 12 
DGS C4 H4  SING N N 13 
DGS C5 C6  SING N N 14 
DGS C5 O5  SING N N 15 
DGS C5 H5  SING N N 16 
DGS C6 O3  SING N N 17 
DGS C6 H61 SING N N 18 
DGS C6 H62 SING N N 19 
DGS O1 HO1 SING N N 20 
DGS O2 S   SING N N 21 
DGS O4 HO4 SING N N 22 
DGS O7 S   SING N N 23 
DGS O7 HO7 SING N N 24 
DGS O8 S   DOUB N N 25 
DGS O9 S   DOUB N N 26 
# 
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 
DGS SMILES           ACDLabs              10.04 O=S(=O)(O)OC1C2OCC(OC1O)C2O                                                                                 
DGS InChI            InChI                1.02b InChI=1/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3+,4+,5-,6+/m1/s1/f/h9H 
DGS InChIKey         InChI                1.02b BBGPRYFPTZDJIZ-ANUZWCDWDU                                                                                   
DGS SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@@H]2CO[C@@H]([C@H]2O)[C@H]1O[S](O)(=O)=O                                                         
DGS SMILES           CACTVS               3.341 O[CH]1O[CH]2CO[CH]([CH]2O)[CH]1O[S](O)(=O)=O                                                                
DGS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O)OS(=O)(=O)O)O                                                     
DGS SMILES           "OpenEye OEToolkits" 1.5.0 C1C2C(C(O1)C(C(O2)O)OS(=O)(=O)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 
DGS "SYSTEMATIC NAME" ACDLabs              10.04 3,6-anhydro-2-O-sulfo-alpha-D-galactopyranose                                         
DGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S,2R,3S,5R,8S)-3,8-dihydroxy-4,7-dioxabicyclo[3.2.1]octan-2-yl] hydrogen sulfate" 
# 
