data_G4S
# 
_chem_comp.id                                    G4S 
_chem_comp.name                                  4-O-sulfo-beta-D-galactopyranose 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H12 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         GSA 
_chem_comp.formula_weight                        260.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G4S 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1CAR 
_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 
G4S C1  C1  C 0 1 N N R -1.598 -0.549 10.970 1.937  -1.132 -3.170 C1  G4S 1  
G4S C2  C2  C 0 1 N N R -1.932 -0.742 9.493  1.068  0.121  -3.303 C2  G4S 2  
G4S C3  C3  C 0 1 N N R -2.116 0.604  8.808  0.723  0.689  -1.927 C3  G4S 3  
G4S C4  C4  C 0 1 N N R -3.131 1.449  9.565  0.163  -0.397 -1.008 C4  G4S 4  
G4S C5  C5  C 0 1 N N R -2.754 1.529  11.039 1.120  -1.593 -0.976 C5  G4S 5  
G4S C6  C6  C 0 1 N N N -3.787 2.263  11.868 0.595  -2.752 -0.136 C6  G4S 6  
G4S O1  O1  O 0 1 N N N -1.573 -1.795 11.581 2.160  -1.713 -4.455 O1  G4S 7  
G4S O2  O2  O 0 1 N N N -0.895 -1.491 8.872  1.795  1.097  -4.048 O2  G4S 8  
G4S O3  O3  O 0 1 N Y N -2.562 0.402  7.463  -0.222 1.745  -2.078 O3  G4S 9  
G4S O4  O4  O 0 1 N N N -4.433 0.876  9.459  -1.112 -0.803 -1.510 O4  G4S 10 
G4S O5  O5  O 0 1 N N N -2.635 0.210  11.594 1.327  -2.088 -2.305 O5  G4S 11 
G4S O6  O6  O 0 1 N N N -3.446 2.240  13.254 1.540  -3.806 -0.178 O6  G4S 12 
G4S S   S   S 0 1 N N N -5.576 1.835  8.880  -2.312 0.294  -1.640 S   G4S 13 
G4S O7  O7  O 0 1 N N N -6.876 1.339  9.286  -2.565 0.816  -0.309 O7  G4S 14 
G4S O8  O8  O 0 1 N N N -5.500 1.858  7.432  -2.011 1.200  -2.733 O8  G4S 15 
G4S O9  O9  O 0 1 N N N -5.389 3.177  9.395  -3.606 -0.600 -2.071 O9  G4S 16 
G4S H1  H1  H 0 1 N N N -0.617 -0.027 11.065 2.930  -0.878 -2.777 H1  G4S 17 
G4S H2  H2  H 0 1 N N N -2.890 -1.303 9.399  0.154  -0.098 -3.868 H2  G4S 18 
G4S H3  H3  H 0 1 N N N -1.138 1.140  8.799  1.624  1.130  -1.481 H3  G4S 19 
G4S H4  H4  H 0 1 N N N -3.132 2.470  9.117  0.001  0.011  -0.004 H4  G4S 20 
G4S H5  H5  H 0 1 N N N -1.787 2.084  11.077 2.088  -1.283 -0.563 H5  G4S 21 
G4S H61 1H6 H 0 1 N N N -3.943 3.304  11.501 -0.355 -3.105 -0.539 H61 G4S 22 
G4S H62 2H6 H 0 1 N N N -4.813 1.864  11.691 0.458  -2.432 0.898  H62 G4S 23 
G4S HO1 HO1 H 0 1 N N N -1.365 -1.674 12.500 2.919  -2.307 -4.359 HO1 G4S 24 
G4S HO2 HO2 H 0 1 N N N -1.102 -1.611 7.952  2.350  0.608  -4.674 HO2 G4S 25 
G4S HO3 HO3 H 0 1 N N N -2.676 1.242  7.035  -0.080 2.119  -2.962 HO3 G4S 26 
G4S HO6 HO6 H 0 1 N N N -4.094 2.700  13.774 2.214  -3.558 -0.833 HO6 G4S 27 
G4S HO4 HO4 H 0 1 N N N -5.348 3.150  10.344 -3.480 -1.184 -2.855 HO4 G4S 28 
# 
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 
G4S C1  C2  SING N N 1  
G4S C1  O1  SING N N 2  
G4S C1  O5  SING N N 3  
G4S C1  H1  SING N N 4  
G4S C2  C3  SING N N 5  
G4S C2  O2  SING N N 6  
G4S C2  H2  SING N N 7  
G4S C3  C4  SING N N 8  
G4S C3  O3  SING N N 9  
G4S C3  H3  SING N N 10 
G4S C4  C5  SING N N 11 
G4S C4  O4  SING N N 12 
G4S C4  H4  SING N N 13 
G4S C5  C6  SING N N 14 
G4S C5  O5  SING N N 15 
G4S C5  H5  SING N N 16 
G4S C6  O6  SING N N 17 
G4S C6  H61 SING N N 18 
G4S C6  H62 SING N N 19 
G4S O1  HO1 SING N N 20 
G4S O2  HO2 SING N N 21 
G4S O3  HO3 SING N N 22 
G4S O4  S   SING N N 23 
G4S O6  HO6 SING N N 24 
G4S S   O7  DOUB N N 25 
G4S S   O8  DOUB N N 26 
G4S S   O9  SING N N 27 
G4S HO4 O9  SING N N 28 
# 
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 
G4S SMILES           ACDLabs              10.04 O=S(=O)(O)OC1C(OC(O)C(O)C1O)CO                                                                                  
G4S InChI            InChI                1.02b InChI=1/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m1/s1/f/h11H 
G4S InChIKey         InChI                1.02b LOTQRUGOUKUSEY-FTKNYABVDI                                                                                       
G4S SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[S](O)(=O)=O                                                          
G4S SMILES           CACTVS               3.341 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O                                                                 
G4S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)OS(=O)(=O)O)O                                                      
G4S SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)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 
G4S "SYSTEMATIC NAME" ACDLabs              10.04 4-O-sulfo-beta-D-galactopyranose                                                  
G4S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate" 
# 
