data_GSA
# 
_chem_comp.id                                    GSA 
_chem_comp.name                                  O4-SULFONYLGALACTOSE 
_chem_comp.type                                  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                   OBS 
_chem_comp.pdbx_replaced_by                      G4S 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        260.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GSA 
_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        4KMB 
_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 
GSA C1   C1   C 0 1 N N R 49.774 -4.848 25.466 0.177  -0.120 -2.585 C1   GSA 1  
GSA C2   C2   C 0 1 N N R 50.309 -3.457 25.833 -1.194 -0.163 -1.907 C2   GSA 2  
GSA C3   C3   C 0 1 N N R 50.122 -3.185 27.326 -1.228 0.879  -0.783 C3   GSA 3  
GSA C4   C4   C 0 1 N N R 48.649 -3.370 27.685 -0.033 0.637  0.144  C4   GSA 4  
GSA C5   C5   C 0 1 N N R 48.211 -4.782 27.295 1.250  0.621  -0.688 C5   GSA 5  
GSA C6   C6   C 0 1 N N N 46.747 -5.075 27.614 2.453  0.416  0.234  C6   GSA 6  
GSA O1   O1   O 0 1 N Y N 49.842 -5.009 24.083 0.207  -1.068 -3.654 O1   GSA 7  
GSA O2   O2   O 0 1 N N N 51.689 -3.370 25.493 -2.211 0.130  -2.866 O2   GSA 8  
GSA O3   O3   O 0 1 N N N 50.532 -1.858 27.629 -2.446 0.749  -0.046 O3   GSA 9  
GSA O4   O4   O 0 1 N N N 47.850 -2.392 26.992 -0.191 -0.617 0.810  O4   GSA 10 
GSA O5   O5   O 0 1 N N N 48.401 -4.985 25.872 1.194  -0.440 -1.638 O5   GSA 11 
GSA O6   O6   O 0 1 N N N 46.616 -6.234 28.428 3.652  0.404  -0.542 O6   GSA 12 
GSA S    S    S 0 1 N N N 46.968 -1.175 27.511 -0.212 -0.322 2.303  S    GSA 13 
GSA O1S  O1S  O 0 1 N N N 46.376 -0.599 26.331 -0.291 -1.588 2.945  O1S  GSA 14 
GSA O2S  O2S  O 0 1 N N N 47.890 -0.294 28.178 0.802  0.647  2.520  O2S  GSA 15 
GSA O3S  O3S  O 0 1 N N N 46.000 -1.762 28.396 -1.527 0.379  2.610  O3S  GSA 16 
GSA H1   H1   H 0 1 N N N 50.390 -5.617 25.986 0.353  0.879  -2.982 H1   GSA 17 
GSA H2   H2   H 0 1 N N N 49.736 -2.690 25.260 -1.363 -1.156 -1.488 H2   GSA 18 
GSA H3   H3   H 0 1 N N N 50.743 -3.896 27.918 -1.164 1.879  -1.211 H3   GSA 19 
GSA H4   H4   H 0 1 N N N 48.509 -3.230 28.782 0.022  1.437  0.882  H4   GSA 20 
GSA H5   H5   H 0 1 N N N 48.843 -5.473 27.899 1.353  1.571  -1.212 H5   GSA 21 
GSA H61  1H6  H 0 1 N N N 46.244 -4.192 28.074 2.350  -0.533 0.759  H61  GSA 22 
GSA H62  2H6  H 0 1 N N N 46.134 -5.156 26.685 2.497  1.229  0.959  H62  GSA 23 
GSA HO1  HO1  H 0 1 N N N 49.510 -5.870 23.855 1.083  -1.006 -4.057 HO1  GSA 24 
GSA HO2  HO2  H 0 1 N N N 52.020 -2.509 25.720 -2.149 -0.544 -3.556 HO2  GSA 25 
GSA HO3  HO3  H 0 1 N N N 50.415 -1.689 28.556 -3.168 0.896  -0.672 HO3  GSA 26 
GSA HO6  HO6  H 0 1 N N N 45.705 -6.416 28.626 4.384  0.273  0.075  HO6  GSA 27 
GSA HOS3 3HOS H 0 0 N N N 45.473 -1.034 28.706 -1.532 0.561  3.560  HOS3 GSA 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 
GSA C1  C2   SING N N 1  
GSA C1  O1   SING N N 2  
GSA C1  O5   SING N N 3  
GSA C1  H1   SING N N 4  
GSA C2  C3   SING N N 5  
GSA C2  O2   SING N N 6  
GSA C2  H2   SING N N 7  
GSA C3  C4   SING N N 8  
GSA C3  O3   SING N N 9  
GSA C3  H3   SING N N 10 
GSA C4  C5   SING N N 11 
GSA C4  O4   SING N N 12 
GSA C4  H4   SING N N 13 
GSA C5  C6   SING N N 14 
GSA C5  O5   SING N N 15 
GSA C5  H5   SING N N 16 
GSA C6  O6   SING N N 17 
GSA C6  H61  SING N N 18 
GSA C6  H62  SING N N 19 
GSA O1  HO1  SING N N 20 
GSA O2  HO2  SING N N 21 
GSA O3  HO3  SING N N 22 
GSA O4  S    SING N N 23 
GSA O6  HO6  SING N N 24 
GSA S   O1S  DOUB N N 25 
GSA S   O2S  DOUB N N 26 
GSA S   O3S  SING N N 27 
GSA O3S HOS3 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 
GSA SMILES           ACDLabs              10.04 "O=S(=O)(O)OC1C(OC(O)C(O)C1O)CO"                                                                                  
GSA 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" 
GSA InChIKey         InChI                1.02b LOTQRUGOUKUSEY-FTKNYABVDI                                                                                         
GSA 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"                                                          
GSA SMILES           CACTVS               3.341 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O"                                                                 
GSA 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"                                                      
GSA 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 
GSA "SYSTEMATIC NAME" ACDLabs              10.04 4-O-sulfo-beta-D-galactopyranose                                                  
GSA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GSA "Create component" 1999-07-08 RCSB 
# 
