data_SG6
#

_chem_comp.id                                   SG6
_chem_comp.name                                 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C8 H15 N O9 S"
_chem_comp.mon_nstd_parent_comp_id              GLA
_chem_comp.pdbx_synonyms                        "4-O-acetyl-6-O-sulfamoyl-alpha-D-galactose; 4-O-acetyl-6-O-sulfamoyl-D-galactose; 4-O-acetyl-6-O-sulfamoyl-galactose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-08-30
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       301.271
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SG6
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       3T84
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  SG6  4-O-acetyl-6-O-sulfamoyl-alpha-D-galactose  PDB  ?  
2  SG6  4-O-acetyl-6-O-sulfamoyl-D-galactose        PDB  ?  
3  SG6  4-O-acetyl-6-O-sulfamoyl-galactose          PDB  ?  
#   #
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
SG6  C1    C1    C  0  1  N  N  S  16.828  -0.916  11.737   1.471  -2.145  -0.717  C1    SG6   1  
SG6  O5    O5    O  0  1  N  N  N  16.778  -0.736  13.136   0.289  -1.342  -0.744  O5    SG6   2  
SG6  C2    C2    C  0  1  N  N  R  16.306   0.235  11.009   2.696  -1.243  -0.553  C2    SG6   3  
SG6  C3    C3    C  0  1  N  N  R  16.972   1.490  11.279   2.546  -0.419   0.730  C3    SG6   4  
SG6  C4    C4    C  0  1  N  N  R  17.029   1.747  12.734   1.241   0.380   0.660  C4    SG6   5  
SG6  C5    C5    C  0  1  N  N  R  17.389   0.503  13.548   0.071  -0.585   0.449  C5    SG6   6  
SG6  O1    O1A   O  0  1  N  Y  N  18.102  -1.275  11.262   1.401  -3.059   0.380  O1    SG6   7  
SG6  O2    O2A   O  0  1  N  N  N  16.209  -0.049   9.646   3.874  -2.048  -0.468  O2    SG6   8  
SG6  O3    O3A   O  0  1  N  N  N  16.518   2.541  10.469   3.650   0.480   0.853  O3    SG6   9  
SG6  O4    O4A   O  0  1  N  N  N  15.898   2.435  13.223   1.303   1.316  -0.448  O4    SG6  10  
SG6  C4B   C4B   C  0  1  N  N  N  14.850   4.077  14.602   1.893   3.561  -1.289  C4B   SG6  11  
SG6  C4C   C4C   C  0  1  N  N  N  16.051   3.448  13.975   1.798   2.537  -0.188  C4C   SG6  12  
SG6  O4D   O4D   O  0  1  N  N  N  17.199   3.812  14.364   2.165   2.814   0.929  O4D   SG6  13  
SG6  C6    C5A   C  0  1  N  N  N  17.432   0.612  15.070  -1.229   0.210   0.318  C6    SG6  14  
SG6  O6    O5B   O  0  1  N  N  N  16.223   0.977  15.623  -2.334  -0.693   0.236  O6    SG6  15  
SG6  S5C   S5C   S  0  1  N  N  N  15.438   0.096  16.513  -3.686  -0.007   0.103  S5C   SG6  16  
SG6  O5D   O5D   O  0  1  N  N  N  14.074   0.418  16.950  -4.667  -1.026   0.238  O5D   SG6  17  
SG6  O5E   O5E   O  0  1  N  N  N  16.057   0.677  17.703  -3.638   1.141   0.939  O5E   SG6  18  
SG6  N5F   N5F   N  0  1  N  N  N  15.814  -1.429  16.449  -3.801   0.550  -1.452  N5F   SG6  19  
SG6  H1    H1    H  0  1  N  N  N  16.165  -1.771  11.538   1.552  -2.703  -1.650  H1    SG6  20  
SG6  H2    H2    H  0  1  N  N  N  15.293   0.404  11.402   2.773  -0.573  -1.409  H2    SG6  21  
SG6  H3    H3    H  0  1  N  N  N  18.024   1.412  10.969   2.519  -1.086   1.591  H3    SG6  22  
SG6  H4    H4    H  0  1  N  N  N  17.869   2.441  12.880   1.098   0.927   1.592  H4    SG6  23  
SG6  H5    H5    H  0  1  N  N  N  18.446   0.461  13.248  -0.000  -1.262   1.301  H5    SG6  24  
SG6  HO1   HO1A  H  0  1  N  Y  N  18.070  -1.381  10.318   0.647  -3.662   0.342  HO1   SG6  25  
SG6  HO2   HO2A  H  0  1  N  Y  N  15.868   0.710   9.187   4.030  -2.601  -1.246  HO2   SG6  26  
SG6  HO3   HO3A  H  0  1  N  Y  N  16.988   3.337  10.689   4.511   0.041   0.896  HO3   SG6  27  
SG6  H4B   H4B   H  0  1  N  N  N  15.171   4.810  15.357   1.517   3.133  -2.218  H4B   SG6  28  
SG6  H4BA  H4BA  H  0  0  N  N  N  14.256   4.585  13.828   1.298   4.435  -1.025  H4BA  SG6  29  
SG6  H4BB  H4BB  H  0  0  N  N  N  14.238   3.300  15.083   2.934   3.857  -1.420  H4BB  SG6  30  
SG6  H61   H5A   H  0  1  N  N  N  17.715  -0.370  15.478  -1.351   0.854   1.189  H61   SG6  31  
SG6  H62   H5AA  H  0  1  N  N  N  18.178   1.374  15.340  -1.192   0.821  -0.584  H62   SG6  32  
SG6  HN5F  HN5F  H  0  0  N  N  N  15.234  -1.943  17.081  -4.669   0.617  -1.880  HN5F  SG6  33  
SG6  HN5A  HN5A  H  0  0  N  N  N  15.674  -1.768  15.519  -3.001   0.811  -1.935  HN5A  SG6  34  
#   #
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
SG6  C1   O5    SING  N  N   1  
SG6  C1   C2    SING  N  N   2  
SG6  C1   O1    SING  N  N   3  
SG6  O5   C5    SING  N  N   4  
SG6  C2   C3    SING  N  N   5  
SG6  C2   O2    SING  N  N   6  
SG6  C3   C4    SING  N  N   7  
SG6  C3   O3    SING  N  N   8  
SG6  C4   C5    SING  N  N   9  
SG6  C4   O4    SING  N  N  10  
SG6  C5   C6    SING  N  N  11  
SG6  O4   C4C   SING  N  N  12  
SG6  C4B  C4C   SING  N  N  13  
SG6  C4C  O4D   DOUB  N  N  14  
SG6  C6   O6    SING  N  N  15  
SG6  O6   S5C   SING  N  N  16  
SG6  S5C  O5D   DOUB  N  N  17  
SG6  S5C  O5E   DOUB  N  N  18  
SG6  S5C  N5F   SING  N  N  19  
SG6  C1   H1    SING  N  N  20  
SG6  C2   H2    SING  N  N  21  
SG6  C3   H3    SING  N  N  22  
SG6  C4   H4    SING  N  N  23  
SG6  C5   H5    SING  N  N  24  
SG6  O1   HO1   SING  N  N  25  
SG6  O2   HO2   SING  N  N  26  
SG6  O3   HO3   SING  N  N  27  
SG6  C4B  H4B   SING  N  N  28  
SG6  C4B  H4BA  SING  N  N  29  
SG6  C4B  H4BB  SING  N  N  30  
SG6  C6   H61   SING  N  N  31  
SG6  C6   H62   SING  N  N  32  
SG6  N5F  HN5F  SING  N  N  33  
SG6  N5F  HN5A  SING  N  N  34  
#   #
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
SG6  SMILES            ACDLabs               12.01  "O=S(=O)(OCC1OC(O)C(O)C(O)C1OC(=O)C)N"  
SG6  InChI             InChI                 1.03   "InChI=1S/C8H15NO9S/c1-3(10)17-7-4(2-16-19(9,14)15)18-8(13)6(12)5(7)11/h4-8,11-13H,2H2,1H3,(H2,9,14,15)/t4-,5-,6-,7+,8+/m1/s1"  
SG6  InChIKey          InChI                 1.03   FXBYYANFSLVRSY-YQXRAVKXSA-N  
SG6  SMILES_CANONICAL  CACTVS                3.370  "CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO[S](N)(=O)=O"  
SG6  SMILES            CACTVS                3.370  "CC(=O)O[CH]1[CH](O)[CH](O)[CH](O)O[CH]1CO[S](N)(=O)=O"  
SG6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "CC(=O)O[C@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)COS(=O)(=O)N"  
SG6  SMILES            "OpenEye OEToolkits"  1.7.2  "CC(=O)OC1C(OC(C(C1O)O)O)COS(=O)(=O)N"  
#   #
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
SG6  "SYSTEMATIC NAME"  ACDLabs               12.01  4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose  
SG6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "[(2R,3R,4R,5R,6S)-4,5,6-tris(oxidanyl)-2-(sulfamoyloxymethyl)oxan-3-yl] ethanoate"  
#
_pdbx_chem_comp_related.comp_id            SG6
_pdbx_chem_comp_related.related_comp_id    GLA
_pdbx_chem_comp_related.relationship_type  "Carbohydrate core"
_pdbx_chem_comp_related.details            ?
#   #
loop_
_pdbx_chem_comp_atom_related.ordinal
_pdbx_chem_comp_atom_related.comp_id
_pdbx_chem_comp_atom_related.atom_id
_pdbx_chem_comp_atom_related.related_comp_id
_pdbx_chem_comp_atom_related.related_atom_id
_pdbx_chem_comp_atom_related.related_type
 1  SG6  C1   GLA  C1   "Carbohydrate core"  
 2  SG6  C2   GLA  C2   "Carbohydrate core"  
 3  SG6  C3   GLA  C3   "Carbohydrate core"  
 4  SG6  C4   GLA  C4   "Carbohydrate core"  
 5  SG6  C5   GLA  C5   "Carbohydrate core"  
 6  SG6  C6   GLA  C6   "Carbohydrate core"  
 7  SG6  O1   GLA  O1   "Carbohydrate core"  
 8  SG6  O2   GLA  O2   "Carbohydrate core"  
 9  SG6  O3   GLA  O3   "Carbohydrate core"  
10  SG6  O4   GLA  O4   "Carbohydrate core"  
11  SG6  O5   GLA  O5   "Carbohydrate core"  
12  SG6  O6   GLA  O6   "Carbohydrate core"  
13  SG6  H1   GLA  H1   "Carbohydrate core"  
14  SG6  H2   GLA  H2   "Carbohydrate core"  
15  SG6  H3   GLA  H3   "Carbohydrate core"  
16  SG6  H4   GLA  H4   "Carbohydrate core"  
17  SG6  H5   GLA  H5   "Carbohydrate core"  
18  SG6  H61  GLA  H61  "Carbohydrate core"  
19  SG6  H62  GLA  H62  "Carbohydrate core"  
20  SG6  HO1  GLA  HO1  "Carbohydrate core"  
21  SG6  HO2  GLA  HO2  "Carbohydrate core"  
22  SG6  HO3  GLA  HO3  "Carbohydrate core"  
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
SG6  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
SG6  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
SG6  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
SG6  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SG6  "Create component"          2011-08-30  PDBJ  
SG6  "Other modification"        2020-07-03  RCSB  
SG6  "Modify parent residue"     2020-07-17  RCSB  
SG6  "Modify synonyms"           2020-07-17  RCSB  
SG6  "Modify linking type"       2020-07-17  RCSB  
SG6  "Modify atom id"            2020-07-17  RCSB  
SG6  "Modify component atom id"  2020-07-17  RCSB  
SG6  "Modify leaving atom flag"  2020-07-17  RCSB  
##
