data_SG4
#

_chem_comp.id                                   SG4
_chem_comp.name                                 "3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose"
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C10 H17 N O10 S"
_chem_comp.mon_nstd_parent_comp_id              GLC
_chem_comp.pdbx_synonyms                        
;3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucose; 3,4-di-O-acetyl-6-O-sulfamoyl-D-glucose;
3,4-di-O-acetyl-6-O-sulfamoyl-glucose
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-08-19
_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                       343.308
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SG4
_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       3T82
_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  SG4  "3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucose"  PDB  ?  
2  SG4  "3,4-di-O-acetyl-6-O-sulfamoyl-D-glucose"        PDB  ?  
3  SG4  "3,4-di-O-acetyl-6-O-sulfamoyl-glucose"          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
SG4  C1    C1    C  0  1  N  N  S  17.148  2.309  11.726   1.071  -2.448  -0.277  C1    SG4   1  
SG4  O1    O1    O  0  1  N  Y  N  18.430  1.940  11.402   1.203  -2.718   1.120  O1    SG4   2  
SG4  C2    C2    C  0  1  N  N  R  16.533  3.475  10.913   2.234  -1.566  -0.738  C2    SG4   3  
SG4  O2    O2    O  0  1  N  N  N  16.429  3.332   9.550   3.472  -2.216  -0.447  O2    SG4   4  
SG4  C3    C3    C  0  1  N  N  R  16.861  4.861  11.468   2.172  -0.226   0.001  C3    SG4   5  
SG4  O3    O3    O  0  1  N  N  N  16.160  5.915  10.862   3.227   0.646  -0.484  O3    SG4   6  
SG4  C4    C4    C  0  1  N  N  R  17.012  4.948  12.986   0.810   0.426  -0.257  C4    SG4   7  
SG4  O4    O4    O  0  1  N  N  N  17.553  6.117  13.528   0.713   1.662   0.499  O4    SG4   8  
SG4  C5    C5    C  0  1  N  N  R  17.414  3.653  13.708  -0.298  -0.534   0.187  C5    SG4   9  
SG4  O5    O5    O  0  1  N  N  N  16.802  2.461  13.143  -0.164  -1.770  -0.517  O5    SG4  10  
SG4  C6    C6    C  0  1  N  N  N  17.325  3.773  15.207  -1.662   0.085  -0.123  C6    SG4  11  
SG4  O6    O6    O  0  1  N  N  N  16.016  4.026  15.639  -2.695  -0.756   0.395  O6    SG4  12  
SG4  OAB   OAB   O  0  1  N  N  N  16.162  3.688  17.991  -4.044   1.175   0.311  OAB   SG4  13  
SG4  NAH   NAH   N  0  1  N  N  N  15.767  1.737  16.565  -4.445  -0.502  -1.456  NAH   SG4  14  
SG4  SAI   SAI   S  0  1  N  N  N  15.465  3.252  16.787  -4.102  -0.235   0.142  SAI   SG4  15  
SG4  OAQ   OAQ   O  0  1  N  N  N  14.032  3.577  16.871  -4.979  -1.071   0.886  OAQ   SG4  16  
SG4  OAW   OAW   O  0  1  N  N  N  15.609  7.113  13.815  -0.616   2.462  -1.075  OAW   SG4  17  
SG4  CAX   CAX   C  0  1  N  N  N  16.872  7.133  13.862  -0.050   2.636  -0.022  CAX   SG4  18  
SG4  CAY   CAY   C  0  1  N  N  N  16.728  6.817  10.152   4.409   0.583   0.149  CAY   SG4  19  
SG4  OAZ   OAZ   O  0  1  N  N  N  17.962  6.748   9.907   4.557  -0.175   1.078  OAZ   SG4  20  
SG4  CBA   CBA   C  0  1  N  N  N  17.592  8.348  14.352  -0.198   3.947   0.706  CBA   SG4  21  
SG4  CBB   CBB   C  0  1  N  N  N  15.897  7.961   9.624   5.551   1.458  -0.299  CBB   SG4  22  
SG4  H1    H1    H  0  1  N  N  N  16.669  1.374  11.399   1.084  -3.386  -0.831  H1    SG4  23  
SG4  HO1   HO1   H  0  1  N  Y  N  18.704  1.221  11.960   0.498  -3.273   1.482  HO1   SG4  24  
SG4  H2    H2    H  0  1  N  N  N  15.457  3.375  11.121   2.157  -1.394  -1.812  H2    SG4  25  
SG4  HO2   HO2   H  0  1  N  Y  N  16.038  4.114   9.178   3.577  -3.075  -0.879  HO2   SG4  26  
SG4  H3    H3    H  0  1  N  N  N  17.896  5.027  11.134   2.301  -0.393   1.071  H3    SG4  27  
SG4  H4    H4    H  0  1  N  N  N  15.951  5.070  13.248   0.704   0.640  -1.320  H4    SG4  28  
SG4  H5    H5    H  0  1  N  N  N  18.486  3.504  13.511  -0.215  -0.714   1.258  H5    SG4  29  
SG4  H61   H6    H  0  1  N  N  N  17.666  2.828  15.656  -1.729   1.069   0.341  H61   SG4  30  
SG4  H62   H6A   H  0  1  N  N  N  17.968  4.604  15.531  -1.780   0.183  -1.202  H62   SG4  31  
SG4  HNAH  HNAH  H  0  0  N  N  N  15.401  1.208  17.331  -5.360  -0.660  -1.736  HNAH  SG4  32  
SG4  HNAA  HNAA  H  0  0  N  N  N  15.338  1.433  15.715  -3.730  -0.499  -2.112  HNAA  SG4  33  
SG4  HBA   HBA   H  0  1  N  N  N  16.861  9.122  14.627   0.781   4.412   0.821  HBA   SG4  34  
SG4  HBAA  HBAA  H  0  0  N  N  N  18.197  8.085  15.233  -0.849   4.608   0.134  HBAA  SG4  35  
SG4  HBAB  HBAB  H  0  0  N  N  N  18.249  8.730  13.557  -0.634   3.769   1.689  HBAB  SG4  36  
SG4  HBB   HBB   H  0  1  N  N  N  16.537  8.643   9.044   5.232   2.069  -1.143  HBB   SG4  37  
SG4  HBBA  HBBA  H  0  0  N  N  N  15.100  7.567   8.977   5.857   2.106   0.522  HBBA  SG4  38  
SG4  HBBB  HBBB  H  0  0  N  N  N  15.448  8.508  10.467   6.392   0.833  -0.601  HBBB  SG4  39  
#   #
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
SG4  C1   O1    SING  N  N   1  
SG4  C1   C2    SING  N  N   2  
SG4  C1   O5    SING  N  N   3  
SG4  C2   O2    SING  N  N   4  
SG4  C2   C3    SING  N  N   5  
SG4  C3   O3    SING  N  N   6  
SG4  C3   C4    SING  N  N   7  
SG4  O3   CAY   SING  N  N   8  
SG4  C4   O4    SING  N  N   9  
SG4  C4   C5    SING  N  N  10  
SG4  O4   CAX   SING  N  N  11  
SG4  C5   O5    SING  N  N  12  
SG4  C5   C6    SING  N  N  13  
SG4  C6   O6    SING  N  N  14  
SG4  O6   SAI   SING  N  N  15  
SG4  OAB  SAI   DOUB  N  N  16  
SG4  NAH  SAI   SING  N  N  17  
SG4  SAI  OAQ   DOUB  N  N  18  
SG4  OAW  CAX   DOUB  N  N  19  
SG4  CAX  CBA   SING  N  N  20  
SG4  CAY  OAZ   DOUB  N  N  21  
SG4  CAY  CBB   SING  N  N  22  
SG4  C1   H1    SING  N  N  23  
SG4  O1   HO1   SING  N  N  24  
SG4  C2   H2    SING  N  N  25  
SG4  O2   HO2   SING  N  N  26  
SG4  C3   H3    SING  N  N  27  
SG4  C4   H4    SING  N  N  28  
SG4  C5   H5    SING  N  N  29  
SG4  C6   H61   SING  N  N  30  
SG4  C6   H62   SING  N  N  31  
SG4  NAH  HNAH  SING  N  N  32  
SG4  NAH  HNAA  SING  N  N  33  
SG4  CBA  HBA   SING  N  N  34  
SG4  CBA  HBAA  SING  N  N  35  
SG4  CBA  HBAB  SING  N  N  36  
SG4  CBB  HBB   SING  N  N  37  
SG4  CBB  HBBA  SING  N  N  38  
SG4  CBB  HBBB  SING  N  N  39  
#   #
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
SG4  SMILES            ACDLabs               12.01  "O=S(=O)(OCC1OC(O)C(O)C(OC(=O)C)C1OC(=O)C)N"  
SG4  InChI             InChI                 1.03   "InChI=1S/C10H17NO10S/c1-4(12)19-8-6(3-18-22(11,16)17)21-10(15)7(14)9(8)20-5(2)13/h6-10,14-15H,3H2,1-2H3,(H2,11,16,17)/t6-,7-,8-,9-,10+/m1/s1"  
SG4  InChIKey          InChI                 1.03   XQYNJXXCRGRITM-IGORNWKESA-N  
SG4  SMILES_CANONICAL  CACTVS                3.370  "CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO[S](N)(=O)=O)[C@H]1OC(C)=O"  
SG4  SMILES            CACTVS                3.370  "CC(=O)O[CH]1[CH](O)[CH](O)O[CH](CO[S](N)(=O)=O)[CH]1OC(C)=O"  
SG4  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "CC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)O)O)COS(=O)(=O)N"  
SG4  SMILES            "OpenEye OEToolkits"  1.7.2  "CC(=O)OC1C(OC(C(C1OC(=O)C)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
SG4  "SYSTEMATIC NAME"                      ACDLabs               12.01  "3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose"  
SG4  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.7.2  "[(2R,3R,4R,5R,6S)-4-acetyloxy-5,6-bis(oxidanyl)-2-(sulfamoyloxymethyl)oxan-3-yl] ethanoate"  
SG4  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    "DGlcp[3Ac,4Ac]a"  
SG4  "COMMON NAME"                          GMML                  1.0    3-acetyl-4-acetyl-a-D-glucopyranose  
#
_pdbx_chem_comp_related.comp_id            SG4
_pdbx_chem_comp_related.related_comp_id    GLC
_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  SG4  C1   GLC  C1   "Carbohydrate core"  
 2  SG4  C2   GLC  C2   "Carbohydrate core"  
 3  SG4  C3   GLC  C3   "Carbohydrate core"  
 4  SG4  C4   GLC  C4   "Carbohydrate core"  
 5  SG4  C5   GLC  C5   "Carbohydrate core"  
 6  SG4  C6   GLC  C6   "Carbohydrate core"  
 7  SG4  O1   GLC  O1   "Carbohydrate core"  
 8  SG4  O2   GLC  O2   "Carbohydrate core"  
 9  SG4  O3   GLC  O3   "Carbohydrate core"  
10  SG4  O4   GLC  O4   "Carbohydrate core"  
11  SG4  O5   GLC  O5   "Carbohydrate core"  
12  SG4  O6   GLC  O6   "Carbohydrate core"  
13  SG4  H1   GLC  H1   "Carbohydrate core"  
14  SG4  H2   GLC  H2   "Carbohydrate core"  
15  SG4  H3   GLC  H3   "Carbohydrate core"  
16  SG4  H4   GLC  H4   "Carbohydrate core"  
17  SG4  H5   GLC  H5   "Carbohydrate core"  
18  SG4  H61  GLC  H61  "Carbohydrate core"  
19  SG4  H62  GLC  H62  "Carbohydrate core"  
20  SG4  HO1  GLC  HO1  "Carbohydrate core"  
21  SG4  HO2  GLC  HO2  "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
SG4  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
SG4  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
SG4  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
SG4  "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
SG4  "Create component"          2011-08-19  PDBJ  
SG4  "Other modification"        2020-07-03  RCSB  
SG4  "Modify parent residue"     2020-07-17  RCSB  
SG4  "Modify synonyms"           2020-07-17  RCSB  
SG4  "Modify linking type"       2020-07-17  RCSB  
SG4  "Modify atom id"            2020-07-17  RCSB  
SG4  "Modify component atom id"  2020-07-17  RCSB  
SG4  "Modify leaving atom flag"  2020-07-17  RCSB  
##
