data_GU5
# 
_chem_comp.id                                    GU5 
_chem_comp.name                                  2,3-DI-O-METHYL-6-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE 
_chem_comp.type                                  "D-SACCHARIDE 1,4 AND 1,4 LINKING" 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H15 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_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                        287.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GU5 
_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 
GU5 O1  O1  O 0  1 N Y N 53.132 -7.697  27.932 -3.753 1.372  -3.369 O1  GU5 1  
GU5 C1  C1  C 0  1 N N S 53.529 -8.761  28.811 -2.975 1.013  -2.228 C1  GU5 2  
GU5 C2  C2  C 0  1 N N R 52.307 -9.306  29.537 -1.923 2.100  -1.998 C2  GU5 3  
GU5 O2  O2  O 0  1 N N N 51.413 -10.089 28.726 -1.147 2.274  -3.184 O2  GU5 4  
GU5 C7  C7  C 0  1 N N N 50.801 -9.360  27.658 -0.190 3.313  -3.032 C7  GU5 5  
GU5 C3  C3  C 0  1 N N S 51.643 -8.137  30.255 -0.999 1.740  -0.832 C3  GU5 6  
GU5 O3  O3  O 0  1 N N N 50.403 -8.534  30.867 -1.722 1.906  0.384  O3  GU5 7  
GU5 C8  C8  C 0  1 N N N 50.536 -9.591  31.824 -0.900 1.646  1.509  C8  GU5 8  
GU5 O5  O5  O 0  1 N N N 54.451 -8.270  29.798 -2.351 -0.253 -2.431 O5  GU5 9  
GU5 C5  C5  C 0  1 N N R 53.925 -7.165  30.556 -1.558 -0.718 -1.331 C5  GU5 10 
GU5 C6  C6  C 0  1 N N N 54.951 -6.827  31.639 -2.439 -1.157 -0.163 C6  GU5 11 
GU5 O6  O6  O 0  1 N N N 55.171 -7.977  32.460 -1.617 -1.764 0.817  O6  GU5 12 
GU5 S6  S6  S 0  1 N N N 56.045 -7.922  33.590 -2.287 -2.342 2.202  S6  GU5 13 
GU5 O32 O32 O 0  1 N N N 56.220 -9.305  34.145 -3.232 -3.354 1.732  O32 GU5 14 
GU5 O33 O33 O 0  1 N N N 55.456 -7.028  34.641 -2.919 -1.174 2.815  O33 GU5 15 
GU5 O31 O31 O -1 1 N N N 57.381 -7.391  33.162 -1.157 -2.884 2.955  O31 GU5 16 
GU5 C4  C4  C 0  1 N N R 52.612 -7.506  31.249 -0.475 0.302  -0.940 C4  GU5 17 
GU5 O4  O4  O 0  1 N N N ?      ?       ?      0.541  0.287  -1.947 O4  GU5 18 
GU5 HO1 HO1 H 0  1 N N N 53.894 -7.356  27.478 -3.654 0.650  -4.008 HO1 GU5 19 
GU5 H1  H1  H 0  1 N N N 54.012 -9.560  28.202 -3.663 0.946  -1.379 H1  GU5 20 
GU5 H2  H2  H 0  1 N N N 52.639 -10.065 30.282 -2.428 3.054  -1.810 H2  GU5 21 
GU5 H71 1H7 H 0  1 N N N 50.108 -9.966  27.029 0.805  2.878  -2.909 H71 GU5 22 
GU5 H72 2H7 H 0  1 N N N 50.280 -8.455  28.050 -0.445 3.919  -2.159 H72 GU5 23 
GU5 H73 3H7 H 0  1 N N N 51.577 -8.871  27.023 -0.203 3.942  -3.925 H73 GU5 24 
GU5 H3  H3  H 0  1 N N N 51.383 -7.356  29.502 -0.152 2.436  -0.813 H3  GU5 25 
GU5 H81 1H8 H 0  1 N N N 49.575 -9.898  32.298 0.086  2.090  1.352  H81 GU5 26 
GU5 H82 2H8 H 0  1 N N N 51.045 -10.470 31.366 -0.806 0.566  1.652  H82 GU5 27 
GU5 H83 3H8 H 0  1 N N N 51.287 -9.321  32.602 -1.359 2.090  2.396  H83 GU5 28 
GU5 H5  H5  H 0  1 N N N 53.733 -6.318  29.856 -1.058 -1.621 -1.702 H5  GU5 29 
GU5 H61 1H6 H 0  1 N N N 55.899 -6.426  31.211 -3.181 -1.877 -0.507 H61 GU5 30 
GU5 H62 2H6 H 0  1 N N N 54.655 -5.932  32.235 -2.939 -0.292 0.271  H62 GU5 31 
GU5 H4  H4  H 0  1 N N N 53.015 -7.462  32.287 -0.001 -0.005 -0.002 H4  GU5 32 
GU5 HO4 HO4 H 0  1 N N N 0.603  0.393   0.619  1.167  -0.410 -1.697 HO4 GU5 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 
GU5 O1 C1  SING N N 1  
GU5 O1 HO1 SING N N 2  
GU5 C1 C2  SING N N 3  
GU5 C1 O5  SING N N 4  
GU5 C1 H1  SING N N 5  
GU5 C2 O2  SING N N 6  
GU5 C2 C3  SING N N 7  
GU5 C2 H2  SING N N 8  
GU5 O2 C7  SING N N 9  
GU5 C7 H71 SING N N 10 
GU5 C7 H72 SING N N 11 
GU5 C7 H73 SING N N 12 
GU5 C3 O3  SING N N 13 
GU5 C3 C4  SING N N 14 
GU5 C3 H3  SING N N 15 
GU5 O3 C8  SING N N 16 
GU5 C8 H81 SING N N 17 
GU5 C8 H82 SING N N 18 
GU5 C8 H83 SING N N 19 
GU5 O5 C5  SING N N 20 
GU5 C5 C6  SING N N 21 
GU5 C5 C4  SING N N 22 
GU5 C5 H5  SING N N 23 
GU5 C6 O6  SING N N 24 
GU5 C6 H61 SING N N 25 
GU5 C6 H62 SING N N 26 
GU5 O6 S6  SING N N 27 
GU5 S6 O32 DOUB N N 28 
GU5 S6 O33 DOUB N N 29 
GU5 S6 O31 SING N N 30 
GU5 C4 O4  SING N N 31 
GU5 C4 H4  SING N N 32 
GU5 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 
GU5 SMILES           ACDLabs              10.04 [O-]S(=O)(=O)OCC1OC(O)C(OC)C(OC)C1O                                                                                                    
GU5 InChI            InChI                1.02b InChI=1/C8H16O9S/c1-14-6-5(9)4(3-16-18(11,12)13)17-8(10)7(6)15-2/h4-10H,3H2,1-2H3,(H,11,12,13)/p-1/t4-,5?,6+,7-,8+/m1/s1/fC8H15O9S/q-1 
GU5 InChIKey         InChI                1.02b SYRNRUURZIIPLL-OYMWKIMODA                                                                                                              
GU5 SMILES_CANONICAL CACTVS               3.341 CO[C@H]1[C@@H](O)O[C@H](CO[S]([O-])(=O)=O)[C@@H](O)[C@@H]1OC                                                                           
GU5 SMILES           CACTVS               3.341 CO[CH]1[CH](O)O[CH](CO[S]([O-])(=O)=O)[CH](O)[CH]1OC                                                                                   
GU5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC)O)COS(=O)(=O)[O-])O                                                                             
GU5 SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(OC(C1OC)O)COS(=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 
GU5 "SYSTEMATIC NAME" ACDLabs              10.04 2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose                      
GU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-dimethoxy-oxan-2-yl]methyl sulfate" 
# 
