data_SG7
#

_chem_comp.id                                   SG7
_chem_comp.name                                 "3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannopyranose"
_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              MAN
_chem_comp.pdbx_synonyms                        
;3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannose; 3,4-di-O-acetyl-6-O-sulfamoyl-D-mannose;
3,4-di-O-acetyl-6-O-sulfamoyl-mannose
;

_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                       343.308
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SG7
_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       3T85
_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  SG7  "3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannose"  PDB  ?  
2  SG7  "3,4-di-O-acetyl-6-O-sulfamoyl-D-mannose"        PDB  ?  
3  SG7  "3,4-di-O-acetyl-6-O-sulfamoyl-mannose"          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
SG7  C1    C1    C  0  1  N  N  S  16.910  1.937  11.630   1.048  -2.534  -0.047  C1    SG7   1  
SG7  O5    O5    O  0  1  N  N  N  16.883  2.064  13.070  -0.158  -1.827  -0.345  O5    SG7   2  
SG7  C2    C2    C  0  1  N  N  S  16.568  3.185  10.855   2.249  -1.718  -0.532  C2    SG7   3  
SG7  C3    C3    C  0  1  N  N  R  17.040  4.428  11.442   2.224  -0.340   0.137  C3    SG7   4  
SG7  C4    C4    C  0  1  N  N  R  16.844  4.503  12.870   0.890   0.344  -0.179  C4    SG7   5  
SG7  C5    C5    C  0  1  N  N  R  17.438  3.284  13.529  -0.259  -0.552   0.292  C5    SG7   6  
SG7  O1    O1A   O  0  1  N  Y  N  18.125  1.439  11.235   1.147  -2.736   1.364  O1    SG7   7  
SG7  O2    O2A   O  0  1  N  N  N  15.163  3.243  10.754   2.179  -1.561  -1.951  O2    SG7   8  
SG7  O3    O3A   O  0  1  N  N  N  16.321  5.511  10.881   3.317   0.468  -0.373  O3    SG7   9  
SG7  C3B   C3B   C  0  1  N  N  N  16.915  6.312  10.094   4.485   0.397   0.284  C3B   SG7  10  
SG7  C3C   C3C   C  0  1  N  N  N  16.204  7.537   9.578   5.665   1.208  -0.187  C3C   SG7  11  
SG7  O3D   O3D   O  0  1  N  N  N  18.101  6.084   9.780   4.591  -0.316   1.253  O3D   SG7  12  
SG7  O4    O4A   O  0  1  N  N  N  17.515  5.620  13.390   0.824   1.620   0.511  O4    SG7  13  
SG7  C4B   C4B   C  0  1  N  N  N  17.802  7.854  14.291  -0.008   3.944   0.584  C4B   SG7  14  
SG7  C4C   C4C   C  0  1  N  N  N  16.933  6.694  13.856   0.106   2.592  -0.073  C4C   SG7  15  
SG7  O4D   O4D   O  0  1  N  N  N  15.694  6.905  13.637  -0.450   2.384  -1.126  O4D   SG7  16  
SG7  C6    C5A   C  0  1  N  N  N  17.416  2.959  15.009  -1.595   0.097  -0.074  C6    SG7  17  
SG7  O6    O5B   O  0  1  N  N  N  16.332  3.516  15.688  -2.666  -0.681   0.466  O6    SG7  18  
SG7  S5C   S5C   S  0  1  N  N  N  15.420  2.641  16.477  -4.049  -0.125   0.162  S5C   SG7  19  
SG7  O5D   O5D   O  0  1  N  N  N  14.032  3.026  16.790  -4.968  -0.891   0.929  O5D   SG7  20  
SG7  O5E   O5E   O  0  1  N  N  N  15.942  3.163  17.748  -3.944   1.289   0.260  O5E   SG7  21  
SG7  N5F   N5F   N  0  1  N  N  N  15.814  1.146  16.614  -4.374  -0.460  -1.427  N5F   SG7  22  
SG7  H1    H1    H  0  1  N  N  N  16.098  1.237  11.384   1.037  -3.500  -0.553  H1    SG7  23  
SG7  H2    H2    H  0  1  N  N  N  17.079  3.106   9.884   3.172  -2.234  -0.267  H2    SG7  24  
SG7  H3    H3    H  0  1  N  N  N  18.119  4.471  11.231   2.327  -0.457   1.216  H3    SG7  25  
SG7  H4    H4    H  0  1  N  N  N  15.764  4.572  13.065   0.809   0.505  -1.254  H4    SG7  26  
SG7  H5    H5    H  0  1  N  N  N  18.449  3.621  13.257  -0.200  -0.680   1.373  H5    SG7  27  
SG7  HO1   HO1A  H  0  1  N  Y  N  18.141  1.356  10.289   0.417  -3.246   1.740  HO1   SG7  28  
SG7  HO2   HO2A  H  0  1  N  Y  N  14.912  4.021  10.269   2.186  -2.395  -2.439  HO2   SG7  29  
SG7  H3C   H3C   H  0  1  N  N  N  16.887  8.115   8.938   5.411   2.268  -0.160  H3C   SG7  30  
SG7  H3CA  H3CA  H  0  0  N  N  N  15.324  7.231   8.993   6.518   1.021   0.466  H3CA  SG7  31  
SG7  H3CB  H3CB  H  0  0  N  N  N  15.882  8.159  10.427   5.919   0.921  -1.207  H3CB  SG7  32  
SG7  H4B   H4B   H  0  1  N  N  N  17.191  8.766  14.357   0.554   3.942   1.518  H4B   SG7  33  
SG7  H4BA  H4BA  H  0  0  N  N  N  18.240  7.635  15.276   0.395   4.707  -0.082  H4BA  SG7  34  
SG7  H4BB  H4BB  H  0  0  N  N  N  18.607  8.004  13.557  -1.056   4.159   0.792  H4BB  SG7  35  
SG7  H61   H5A   H  0  1  N  N  N  17.363  1.866  15.118  -1.635   1.105   0.339  H61   SG7  36  
SG7  H62   H5AA  H  0  1  N  N  N  18.340  3.352  15.459  -1.691   0.144  -1.158  H62   SG7  37  
SG7  HN5F  HN5F  H  0  0  N  N  N  15.127  0.669  17.162  -3.720  -0.933  -1.967  HN5F  SG7  38  
SG7  HN5A  HN5A  H  0  0  N  N  N  15.864  0.730  15.706  -5.217  -0.184  -1.819  HN5A  SG7  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
SG7  C1   O5    SING  N  N   1  
SG7  C1   C2    SING  N  N   2  
SG7  C1   O1    SING  N  N   3  
SG7  O5   C5    SING  N  N   4  
SG7  C2   C3    SING  N  N   5  
SG7  C2   O2    SING  N  N   6  
SG7  C3   C4    SING  N  N   7  
SG7  C3   O3    SING  N  N   8  
SG7  C4   C5    SING  N  N   9  
SG7  C4   O4    SING  N  N  10  
SG7  C5   C6    SING  N  N  11  
SG7  O3   C3B   SING  N  N  12  
SG7  C3B  C3C   SING  N  N  13  
SG7  C3B  O3D   DOUB  N  N  14  
SG7  O4   C4C   SING  N  N  15  
SG7  C4B  C4C   SING  N  N  16  
SG7  C4C  O4D   DOUB  N  N  17  
SG7  C6   O6    SING  N  N  18  
SG7  O6   S5C   SING  N  N  19  
SG7  S5C  O5D   DOUB  N  N  20  
SG7  S5C  O5E   DOUB  N  N  21  
SG7  S5C  N5F   SING  N  N  22  
SG7  C1   H1    SING  N  N  23  
SG7  C2   H2    SING  N  N  24  
SG7  C3   H3    SING  N  N  25  
SG7  C4   H4    SING  N  N  26  
SG7  C5   H5    SING  N  N  27  
SG7  O1   HO1   SING  N  N  28  
SG7  O2   HO2   SING  N  N  29  
SG7  C3C  H3C   SING  N  N  30  
SG7  C3C  H3CA  SING  N  N  31  
SG7  C3C  H3CB  SING  N  N  32  
SG7  C4B  H4B   SING  N  N  33  
SG7  C4B  H4BA  SING  N  N  34  
SG7  C4B  H4BB  SING  N  N  35  
SG7  C6   H61   SING  N  N  36  
SG7  C6   H62   SING  N  N  37  
SG7  N5F  HN5F  SING  N  N  38  
SG7  N5F  HN5A  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
SG7  SMILES            ACDLabs               12.01  "O=S(=O)(OCC1OC(O)C(O)C(OC(=O)C)C1OC(=O)C)N"  
SG7  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"  
SG7  InChIKey          InChI                 1.03   XQYNJXXCRGRITM-ZOZBQHSOSA-N  
SG7  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"  
SG7  SMILES            CACTVS                3.370  "CC(=O)O[CH]1[CH](O)[CH](O)O[CH](CO[S](N)(=O)=O)[CH]1OC(C)=O"  
SG7  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"  
SG7  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
SG7  "SYSTEMATIC NAME"                      ACDLabs               12.01  "3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannopyranose"  
SG7  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.7.2  "[(2R,3R,4R,5S,6S)-4-acetyloxy-5,6-bis(oxidanyl)-2-(sulfamoyloxymethyl)oxan-3-yl] ethanoate"  
SG7  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    "DManp[3Ac,4Ac]a"  
SG7  "COMMON NAME"                          GMML                  1.0    3-acetyl-4-acetyl-a-D-mannopyranose  
#
_pdbx_chem_comp_related.comp_id            SG7
_pdbx_chem_comp_related.related_comp_id    MAN
_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  SG7  C1   MAN  C1   "Carbohydrate core"  
 2  SG7  C2   MAN  C2   "Carbohydrate core"  
 3  SG7  C3   MAN  C3   "Carbohydrate core"  
 4  SG7  C4   MAN  C4   "Carbohydrate core"  
 5  SG7  C5   MAN  C5   "Carbohydrate core"  
 6  SG7  C6   MAN  C6   "Carbohydrate core"  
 7  SG7  O1   MAN  O1   "Carbohydrate core"  
 8  SG7  O2   MAN  O2   "Carbohydrate core"  
 9  SG7  O3   MAN  O3   "Carbohydrate core"  
10  SG7  O4   MAN  O4   "Carbohydrate core"  
11  SG7  O5   MAN  O5   "Carbohydrate core"  
12  SG7  O6   MAN  O6   "Carbohydrate core"  
13  SG7  H1   MAN  H1   "Carbohydrate core"  
14  SG7  H2   MAN  H2   "Carbohydrate core"  
15  SG7  H3   MAN  H3   "Carbohydrate core"  
16  SG7  H4   MAN  H4   "Carbohydrate core"  
17  SG7  H5   MAN  H5   "Carbohydrate core"  
18  SG7  H61  MAN  H61  "Carbohydrate core"  
19  SG7  H62  MAN  H62  "Carbohydrate core"  
20  SG7  HO1  MAN  HO1  "Carbohydrate core"  
21  SG7  HO2  MAN  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
SG7  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
SG7  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
SG7  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
SG7  "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
SG7  "Create component"          2011-08-30  PDBJ  
SG7  "Other modification"        2020-07-03  RCSB  
SG7  "Modify parent residue"     2020-07-17  RCSB  
SG7  "Modify synonyms"           2020-07-17  RCSB  
SG7  "Modify linking type"       2020-07-17  RCSB  
SG7  "Modify atom id"            2020-07-17  RCSB  
SG7  "Modify component atom id"  2020-07-17  RCSB  
SG7  "Modify leaving atom flag"  2020-07-17  RCSB  
##
