data_GU4
# 
_chem_comp.id                                    GU4 
_chem_comp.name                                  2,3,4,6-TETRA-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 H8 O18 S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -4 
_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                        496.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GU4 
_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        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 
GU4 O1  O1  O 0  1 N Y N 46.284 -4.714 39.804 -0.384 2.060  1.788  O1  GU4 1  
GU4 C1  C1  C 0  1 N N S 45.619 -3.868 40.754 -0.445 2.103  0.361  C1  GU4 2  
GU4 O5  O5  O 0  1 N N N 44.611 -3.062 40.121 0.847  1.827  -0.177 O5  GU4 3  
GU4 C5  C5  C 0  1 N N R 43.557 -3.812 39.494 1.305  0.607  0.405  C5  GU4 4  
GU4 C6  C6  C 0  1 N N N 42.551 -2.780 38.978 2.762  0.368  0.004  C6  GU4 5  
GU4 O6  O6  O 0  1 N N N 42.094 -1.943 40.045 3.584  1.396  0.561  O6  GU4 6  
GU4 S6  S6  S 0  1 N N N 41.211 -0.840 39.816 5.012  1.100  0.128  S6  GU4 7  
GU4 O22 O22 O 0  1 N N N 40.416 -0.580 41.062 5.102  1.474  -1.275 O22 GU4 8  
GU4 O23 O23 O 0  1 N N N 40.273 -1.154 38.687 5.875  1.912  0.972  O23 GU4 9  
GU4 O21 O21 O -1 1 N N N 42.016 0.379  39.474 5.218  -0.325 0.334  O21 GU4 10 
GU4 C4  C4  C 0  1 N N R 42.849 -4.762 40.469 0.445  -0.558 -0.091 C4  GU4 11 
GU4 O4  O4  O 0  1 N N N 42.001 -5.636 39.716 0.925  -1.780 0.473  O4  GU4 12 
GU4 S4  S4  S 0  1 N N N 40.616 -5.540 40.071 1.057  -2.771 -0.674 S4  GU4 13 
GU4 O25 O25 O 0  1 N N N 40.425 -5.947 41.502 2.218  -2.354 -1.446 O25 GU4 14 
GU4 O26 O26 O 0  1 N N N 39.825 -6.454 39.183 1.238  -4.081 -0.067 O26 GU4 15 
GU4 O24 O24 O -1 1 N N N 40.125 -4.134 39.889 -0.177 -2.682 -1.439 O24 GU4 16 
GU4 C3  C3  C 0  1 N N S 43.872 -5.619 41.220 -1.007 -0.327 0.343  C3  GU4 17 
GU4 O3  O3  O 0  1 N N N 43.217 -6.361 42.255 -1.846 -1.328 -0.236 O3  GU4 18 
GU4 S3  S3  S 0  1 N N N 43.315 -7.783 42.098 -2.933 -1.635 0.783  S3  GU4 19 
GU4 O28 O28 O 0  1 N N N 42.536 -8.447 43.193 -3.860 -0.514 0.748  O28 GU4 20 
GU4 O29 O29 O -1 1 N N N 44.749 -8.216 42.180 -2.266 -1.761 2.070  O29 GU4 21 
GU4 O27 O27 O 0  1 N N N 42.749 -8.205 40.775 -3.555 -2.880 0.359  O27 GU4 22 
GU4 C2  C2  C 0  1 N N R 44.959 -4.731 41.834 -1.447 1.059  -0.138 C2  GU4 23 
GU4 O2  O2  O 0  1 N N N 45.933 -5.552 42.486 -2.744 1.356  0.381  O2  GU4 24 
GU4 S2  S2  S 0  1 N N N 46.433 -4.952 43.685 -3.472 2.161  -0.687 S2  GU4 25 
GU4 O11 O11 O 0  1 N N N 45.296 -4.511 44.560 -3.853 1.215  -1.725 O11 GU4 26 
GU4 O12 O12 O 0  1 N N N 47.288 -3.769 43.339 -4.625 2.761  -0.035 O12 GU4 27 
GU4 O10 O10 O -1 1 N N N 47.268 -5.954 44.426 -2.526 3.157  -1.167 O10 GU4 28 
GU4 HO1 HO1 H 0  1 N N N 46.950 -5.246 40.222 0.255  2.732  2.061  HO1 GU4 29 
GU4 H1  H1  H 0  1 N N N 46.381 -3.192 41.207 -0.765 3.095  0.042  H1  GU4 30 
GU4 H5  H5  H 0  1 N N N 43.982 -4.448 38.683 1.234  0.674  1.490  H5  GU4 31 
GU4 H61 1H6 H 0  1 N N N 42.967 -2.182 38.133 3.088  -0.602 0.380  H61 GU4 32 
GU4 H62 2H6 H 0  1 N N N 41.702 -3.263 38.439 2.847  0.384  -1.083 H62 GU4 33 
GU4 H4  H4  H 0  1 N N N 42.262 -4.160 41.201 0.496  -0.613 -1.178 H4  GU4 34 
GU4 H3  H3  H 0  1 N N N 44.345 -6.326 40.499 -1.076 -0.376 1.430  H3  GU4 35 
GU4 H2  H2  H 0  1 N N N 44.494 -4.049 42.584 -1.477 1.075  -1.227 H2  GU4 36 
# 
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 
GU4 O1 C1  SING N N 1  
GU4 O1 HO1 SING N N 2  
GU4 C1 O5  SING N N 3  
GU4 C1 C2  SING N N 4  
GU4 C1 H1  SING N N 5  
GU4 O5 C5  SING N N 6  
GU4 C5 C6  SING N N 7  
GU4 C5 C4  SING N N 8  
GU4 C5 H5  SING N N 9  
GU4 C6 O6  SING N N 10 
GU4 C6 H61 SING N N 11 
GU4 C6 H62 SING N N 12 
GU4 O6 S6  SING N N 13 
GU4 S6 O22 DOUB N N 14 
GU4 S6 O23 DOUB N N 15 
GU4 S6 O21 SING N N 16 
GU4 C4 O4  SING N N 17 
GU4 C4 C3  SING N N 18 
GU4 C4 H4  SING N N 19 
GU4 O4 S4  SING N N 20 
GU4 S4 O25 DOUB N N 21 
GU4 S4 O26 DOUB N N 22 
GU4 S4 O24 SING N N 23 
GU4 C3 O3  SING N N 24 
GU4 C3 C2  SING N N 25 
GU4 C3 H3  SING N N 26 
GU4 O3 S3  SING N N 27 
GU4 S3 O28 DOUB N N 28 
GU4 S3 O29 SING N N 29 
GU4 S3 O27 DOUB N N 30 
GU4 C2 O2  SING N N 31 
GU4 C2 H2  SING N N 32 
GU4 O2 S2  SING N N 33 
GU4 S2 O11 DOUB N N 34 
GU4 S2 O12 DOUB N N 35 
GU4 S2 O10 SING N N 36 
# 
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 
GU4 SMILES           ACDLabs              10.04 [O-]S(=O)(=O)OCC1OC(O)C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O                                                                                                                           
GU4 InChI            InChI                1.02b InChI=1/C6H12O18S4/c7-6-5(24-28(17,18)19)4(23-27(14,15)16)3(22-26(11,12)13)2(21-6)1-20-25(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-4/t2-,3-,4+,5-,6+/m1/s1/fC6H8O18S4/q-4 
GU4 InChIKey         InChI                1.02b SPIXVQOXHJQNTH-AHFGDDORDW                                                                                                                                                                          
GU4 SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@H](CO[S]([O-])(=O)=O)[C@@H](O[S]([O-])(=O)=O)[C@H](O[S]([O-])(=O)=O)[C@H]1O[S]([O-])(=O)=O                                                                                              
GU4 SMILES           CACTVS               3.341 O[CH]1O[CH](CO[S]([O-])(=O)=O)[CH](O[S]([O-])(=O)=O)[CH](O[S]([O-])(=O)=O)[CH]1O[S]([O-])(=O)=O                                                                                                    
GU4 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-])OS(=O)(=O)[O-])OS(=O)(=O)[O-]                                                                                                 
GU4 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=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 
GU4 "SYSTEMATIC NAME" ACDLabs              10.04 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose                              
GU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-trisulfonatooxy-oxan-2-yl]methyl sulfate" 
# 
