data_GU0
# 
_chem_comp.id                                    GU0 
_chem_comp.name                                  2,3,6-TRI-O-SULFONATO-ALPHA-L-GALACTOPYRANOSE 
_chem_comp.type                                  "D-SACCHARIDE 1,4 AND 1,4 LINKING" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H9 O15 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -3 
_chem_comp.pdbx_initial_date                     2004-06-22 
_chem_comp.pdbx_modified_date                    2008-10-15 
_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                        417.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GU0 
_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        1TB6 
_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 
GU0 O1  O1  O 0  1 N Y N 52.073 -6.294 31.800 2.160  -1.713 -4.455 O1  GU0 1  
GU0 C1  C1  C 0  1 N N R 52.020 -6.290 33.235 1.937  -1.132 -3.170 C1  GU0 2  
GU0 C2  C2  C 0  1 N N R 52.089 -4.840 33.726 1.068  0.121  -3.303 C2  GU0 3  
GU0 O2  O2  O 0  1 N N N 53.393 -4.327 33.434 1.795  1.097  -4.048 O2  GU0 4  
GU0 S2  S2  S 0  1 N N N 53.386 -3.207 32.543 3.222  1.654  -3.468 S2  GU0 5  
GU0 O23 O23 O 0  1 N N N 52.222 -2.304 32.827 4.045  0.448  -3.387 O23 GU0 6  
GU0 O24 O24 O 0  1 N N N 53.313 -3.687 31.124 2.890  2.237  -2.169 O24 GU0 7  
GU0 O22 O22 O -1 1 N N N 54.661 -2.444 32.745 3.675  2.620  -4.468 O22 GU0 8  
GU0 C3  C3  C 0  1 N N S 51.846 -4.757 35.238 0.723  0.689  -1.927 C3  GU0 9  
GU0 O3  O3  O 0  1 N N N 51.725 -3.383 35.630 -0.222 1.745  -2.078 O3  GU0 10 
GU0 S3  S3  S 0  1 N N N 52.770 -2.888 36.479 -0.725 2.574  -0.757 S3  GU0 11 
GU0 O26 O26 O 0  1 N N N 53.999 -2.620 35.662 0.510  3.153  -0.231 O26 GU0 12 
GU0 O27 O27 O 0  1 N N N 53.101 -3.870 37.564 -1.324 1.559  0.108  O27 GU0 13 
GU0 O25 O25 O -1 1 N N N 52.326 -1.605 37.115 -1.671 3.559  -1.280 O25 GU0 14 
GU0 O5  O5  O 0  1 N N N 50.792 -6.916 33.639 1.327  -2.088 -2.305 O5  GU0 15 
GU0 C5  C5  C 0  1 N N R 50.605 -6.917 35.064 1.120  -1.593 -0.976 C5  GU0 16 
GU0 C6  C6  C 0  1 N N N 49.306 -7.676 35.346 0.595  -2.752 -0.136 C6  GU0 17 
GU0 O6  O6  O 0  1 N N N 48.203 -7.077 34.660 0.419  -2.302 1.195  O6  GU0 18 
GU0 S6  S6  S 0  1 N N N 47.056 -7.836 34.264 -0.141 -3.339 2.340  S6  GU0 19 
GU0 O29 O29 O 0  1 N N N 45.935 -6.899 33.927 -1.448 -3.746 1.825  O29 GU0 20 
GU0 O30 O30 O 0  1 N N N 46.620 -8.736 35.381 -0.205 -2.536 3.560  O30 GU0 21 
GU0 O28 O28 O -1 1 N N N 47.398 -8.659 33.058 0.849  -4.415 2.373  O28 GU0 22 
GU0 C4  C4  C 0  1 N N S 50.552 -5.491 35.602 0.163  -0.397 -1.008 C4  GU0 23 
GU0 O4  O4  O 0  1 N N N ?      ?      ?      -1.112 -0.803 -1.510 O4  GU0 24 
GU0 HO1 HO1 H 0  1 N N N 52.030 -7.192 31.495 2.919  -2.307 -4.359 HO1 GU0 25 
GU0 H1  H1  H 0  1 N N N 52.876 -6.852 33.675 2.930  -0.878 -2.777 H1  GU0 26 
GU0 H2  H2  H 0  1 N N N 51.299 -4.244 33.211 0.154  -0.098 -3.868 H2  GU0 27 
GU0 H3  H3  H 0  1 N N N 52.705 -5.230 35.767 1.624  1.130  -1.481 H3  GU0 28 
GU0 H5  H5  H 0  1 N N N 51.458 -7.415 35.579 2.088  -1.283 -0.563 H5  GU0 29 
GU0 H61 1H6 H 0  1 N N N 49.401 -8.759 35.102 1.310  -3.575 -0.146 H61 GU0 30 
GU0 H62 2H6 H 0  1 N N N 49.110 -7.764 36.440 -0.363 -3.094 -0.529 H62 GU0 31 
GU0 H4  H4  H 0  1 N N N 50.492 -5.155 36.663 0.001  0.011  -0.004 H4  GU0 32 
GU0 HO4 HO4 H 0  1 N N N -0.802 -0.455 0.225  -1.024 -0.845 -2.474 HO4 GU0 33 
# 
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 
GU0 O1 C1  SING N N 1  
GU0 O1 HO1 SING N N 2  
GU0 C1 C2  SING N N 3  
GU0 C1 O5  SING N N 4  
GU0 C1 H1  SING N N 5  
GU0 C2 O2  SING N N 6  
GU0 C2 C3  SING N N 7  
GU0 C2 H2  SING N N 8  
GU0 O2 S2  SING N N 9  
GU0 S2 O23 DOUB N N 10 
GU0 S2 O24 DOUB N N 11 
GU0 S2 O22 SING N N 12 
GU0 C3 O3  SING N N 13 
GU0 C3 C4  SING N N 14 
GU0 C3 H3  SING N N 15 
GU0 O3 S3  SING N N 16 
GU0 S3 O26 DOUB N N 17 
GU0 S3 O27 DOUB N N 18 
GU0 S3 O25 SING N N 19 
GU0 O5 C5  SING N N 20 
GU0 C5 C6  SING N N 21 
GU0 C5 C4  SING N N 22 
GU0 C5 H5  SING N N 23 
GU0 C6 O6  SING N N 24 
GU0 C6 H61 SING N N 25 
GU0 C6 H62 SING N N 26 
GU0 O6 S6  SING N N 27 
GU0 S6 O29 DOUB N N 28 
GU0 S6 O30 DOUB N N 29 
GU0 S6 O28 SING N N 30 
GU0 C4 O4  SING N N 31 
GU0 C4 H4  SING N N 32 
GU0 O4 HO4 SING N N 33 
# 
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 
GU0 SMILES           ACDLabs              10.04 [O-]S(=O)(=O)OCC1OC(O)C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1O                                                                                                                 
GU0 InChI            InChI                1.02b InChI=1/C6H12O15S3/c7-3-2(1-18-22(9,10)11)19-6(8)5(21-24(15,16)17)4(3)20-23(12,13)14/h2-8H,1H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)/p-3/t2-,3?,4+,5-,6-/m1/s1/fC6H9O15S3/q-3 
GU0 InChIKey         InChI                1.02b GRHWGVDHRAZFMQ-VTAHYEEJDI                                                                                                                                                   
GU0 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1O[C@H](CO[S]([O-])(=O)=O)[C@H](O)[C@H](O[S]([O-])(=O)=O)[C@H]1O[S]([O-])(=O)=O                                                                                      
GU0 SMILES           CACTVS               3.341 O[CH]1O[CH](CO[S]([O-])(=O)=O)[CH](O)[CH](O[S]([O-])(=O)=O)[CH]1O[S]([O-])(=O)=O                                                                                            
GU0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]                                                                                     
GU0 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)OS(=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 
GU0 "SYSTEMATIC NAME" ACDLabs              10.04 2,3,6-tri-O-sulfonato-beta-D-galactopyranose                                              
GU0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5S,6R)-2,5-dihydroxy-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate" 
# 
