data_GU6
# 
_chem_comp.id                                    GU6 
_chem_comp.name                                  2,3,6-TRI-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE 
_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                     GU6 
_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 
GU6 O1  O1  O 0  1 N Y N 50.367 -5.517 37.026 -0.269 4.357  0.658  O1  GU6 1  
GU6 C1  C1  C 0  1 N N S 49.624 -4.402 37.541 0.564  3.205  0.775  C1  GU6 2  
GU6 C2  C2  C 0  1 N N R 49.634 -4.507 39.066 0.811  2.659  -0.632 C2  GU6 3  
GU6 O2  O2  O 0  1 N N N 50.586 -5.247 39.693 -0.440 2.429  -1.279 O2  GU6 4  
GU6 S2  S2  S 0  1 N N N 50.039 -6.372 40.394 -1.489 3.673  -1.472 S2  GU6 5  
GU6 O14 O14 O 0  1 N N N 48.808 -6.872 39.699 -0.733 4.626  -2.283 O14 GU6 6  
GU6 O15 O15 O -1 1 N N N 49.695 -5.968 41.797 -2.637 3.084  -2.158 O15 GU6 7  
GU6 O13 O13 O 0  1 N N N 51.044 -7.484 40.429 -1.765 4.135  -0.112 O13 GU6 8  
GU6 C3  C3  C 0  1 N N S 48.565 -3.939 39.749 1.578  1.340  -0.590 C3  GU6 9  
GU6 O3  O3  O 0  1 N N N 48.714 -3.138 40.836 1.551  0.737  -1.884 O3  GU6 10 
GU6 S3  S3  S 0  1 N N N 49.014 -1.762 40.558 2.163  1.553  -3.166 S3  GU6 11 
GU6 O17 O17 O -1 1 N N N 48.471 -1.347 39.223 1.970  0.653  -4.302 O17 GU6 12 
GU6 O18 O18 O 0  1 N N N 50.499 -1.554 40.579 3.562  1.757  -2.795 O18 GU6 13 
GU6 O16 O16 O 0  1 N N N 48.392 -0.892 41.609 1.376  2.785  -3.227 O16 GU6 14 
GU6 O5  O5  O 0  1 N N N 48.290 -4.430 37.000 -0.079 2.223  1.585  O5  GU6 15 
GU6 C5  C5  C 0  1 N N R 47.289 -3.929 37.780 0.717  1.050  1.761  C5  GU6 16 
GU6 C6  C6  C 0  1 N N N 46.225 -3.071 37.105 -0.021 0.136  2.734  C6  GU6 17 
GU6 O6  O6  O 0  1 N N N 45.317 -3.878 36.358 -0.190 0.825  3.959  O6  GU6 18 
GU6 S6  S6  S 0  1 N N N 44.336 -3.237 35.542 -0.958 0.088  5.212  S6  GU6 19 
GU6 O20 O20 O 0  1 N N N 44.502 -3.708 34.128 -0.131 -1.088 5.479  O20 GU6 20 
GU6 O21 O21 O -1 1 N N N 44.515 -1.749 35.603 -0.944 1.083  6.283  O21 GU6 21 
GU6 O19 O19 O 0  1 N N N 42.966 -3.590 36.044 -2.288 -0.224 4.691  O19 GU6 22 
GU6 C4  C4  C 0  1 N N S 47.335 -4.155 39.146 0.949  0.368  0.409  C4  GU6 23 
GU6 O4  O4  O 0  1 N N N ?      ?      ?      1.816  -0.750 0.588  O4  GU6 24 
GU6 HO1 HO1 H 0  1 N N N 50.360 -5.451 36.078 -0.085 4.741  -0.213 HO1 GU6 25 
GU6 H1  H1  H 0  1 N N N 50.077 -3.427 37.244 1.505  3.525  1.242  H1  GU6 26 
GU6 H2  H2  H 0  1 N N N 50.393 -3.828 39.519 1.356  3.390  -1.241 H2  GU6 27 
GU6 H3  H3  H 0  1 N N N 48.635 -4.157 40.840 2.635  1.507  -0.348 H3  GU6 28 
GU6 H5  H5  H 0  1 N N N 46.344 -4.374 38.170 1.674  1.327  2.222  H5  GU6 29 
GU6 H61 1H6 H 0  1 N N N 45.691 -2.423 37.839 0.561  -0.770 2.908  H61 GU6 30 
GU6 H62 2H6 H 0  1 N N N 46.679 -2.272 36.474 -0.999 -0.127 2.331  H62 GU6 31 
GU6 H4  H4  H 0  1 N N N 47.259 -4.499 40.203 0.001  -0.009 0.005  H4  GU6 32 
GU6 HO4 HO4 H 0  1 N N N -0.842 -0.148 -0.413 1.248  -1.535 0.632  HO4 GU6 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 
GU6 O1 C1  SING N N 1  
GU6 O1 HO1 SING N N 2  
GU6 C1 C2  SING N N 3  
GU6 C1 O5  SING N N 4  
GU6 C1 H1  SING N N 5  
GU6 C2 O2  SING N N 6  
GU6 C2 C3  SING N N 7  
GU6 C2 H2  SING N N 8  
GU6 O2 S2  SING N N 9  
GU6 S2 O14 DOUB N N 10 
GU6 S2 O15 SING N N 11 
GU6 S2 O13 DOUB N N 12 
GU6 C3 O3  SING N N 13 
GU6 C3 C4  SING N N 14 
GU6 C3 H3  SING N N 15 
GU6 O3 S3  SING N N 16 
GU6 S3 O17 SING N N 17 
GU6 S3 O18 DOUB N N 18 
GU6 S3 O16 DOUB N N 19 
GU6 O5 C5  SING N N 20 
GU6 C5 C6  SING N N 21 
GU6 C5 C4  SING N N 22 
GU6 C5 H5  SING N N 23 
GU6 C6 O6  SING N N 24 
GU6 C6 H61 SING N N 25 
GU6 C6 H62 SING N N 26 
GU6 O6 S6  SING N N 27 
GU6 S6 O20 DOUB N N 28 
GU6 S6 O21 SING N N 29 
GU6 S6 O19 DOUB N N 30 
GU6 C4 O4  SING N N 31 
GU6 C4 H4  SING N N 32 
GU6 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 
GU6 SMILES           ACDLabs              10.04 [O-]S(=O)(=O)OCC1OC(O)C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1O                                                                                                                 
GU6 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 
GU6 InChIKey         InChI                1.02b GRHWGVDHRAZFMQ-ZLDHBRDKDH                                                                                                                                                   
GU6 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                                                                                       
GU6 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                                                                                            
GU6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C1C(C(C([C@H](O1)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]                                                                                                         
GU6 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 
GU6 "SYSTEMATIC NAME" ACDLabs              10.04 2,3,6-tri-O-sulfonato-alpha-D-galactopyranose                                 
GU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2,5-dihydroxy-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate" 
# 
