data_SG5
#

_chem_comp.id                                   SG5
_chem_comp.name                                 "2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyranose"
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C15 H25 N O11 S"
_chem_comp.mon_nstd_parent_comp_id              GLC
_chem_comp.pdbx_synonyms                        
;2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucose; 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-D-glucose;
2,3,4-tri-O-propanoyl-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                       427.424
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SG5
_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       3T83
_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  SG5  "2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucose"  PDB  ?  
2  SG5  "2,3,4-tri-O-propanoyl-6-O-sulfamoyl-D-glucose"        PDB  ?  
3  SG5  "2,3,4-tri-O-propanoyl-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
SG5  C1    C1    C  0  1  N  N  S  17.250   0.164  12.021   0.859  -1.973   0.368  C1    SG5   1  
SG5  O5    O5    O  0  1  N  N  N  16.947   0.299  13.308  -0.488  -1.723  -0.040  O5    SG5   2  
SG5  C2    C2    C  0  1  N  N  R  16.578   1.166  11.222   1.774  -0.887  -0.204  C2    SG5   3  
SG5  C3    C3    C  0  1  N  N  S  17.028   2.610  11.597   1.286   0.484   0.272  C3    SG5   4  
SG5  C4    C4    C  0  1  N  N  R  17.201   2.799  13.262  -0.174   0.670  -0.153  C4    SG5   5  
SG5  C5    C5    C  0  1  N  N  R  17.615   1.357  13.926  -1.014  -0.475   0.417  C5    SG5   6  
SG5  O1    O1A   O  0  1  N  Y  N  18.505  -0.220  11.614   0.935  -1.957   1.795  O1    SG5   7  
SG5  O2    O2A   O  0  1  N  N  N  16.638   0.971   9.850   3.133  -1.106   0.257  O2    SG5   8  
SG5  C2B   C2B   C  0  1  N  N  N  15.641   1.164   9.076   3.918  -1.883  -0.506  C2B   SG5   9  
SG5  O2C   O2C   O  0  1  N  N  N  14.696   1.905   9.454   3.484  -2.364  -1.525  O2C   SG5  10  
SG5  C2D   C2D   C  0  1  N  N  N  15.876   0.936   7.608   5.341  -2.154  -0.091  C2D   SG5  11  
SG5  C2E   C2E   C  0  1  N  N  N  15.944   2.133   6.721   6.010  -3.060  -1.127  C2E   SG5  12  
SG5  O3    O3A   O  0  1  N  N  N  16.331   3.660  10.997   2.102   1.525  -0.326  O3    SG5  13  
SG5  C3B   C3B   C  0  1  N  N  N  16.899   4.500  10.208   3.196   1.906   0.352  C3B   SG5  14  
SG5  O3C   O3C   O  0  1  N  N  N  18.010   4.224   9.700   3.462   1.388   1.410  O3C   SG5  15  
SG5  C3D   C3D   C  0  1  N  N  N  16.033   5.595   9.637   4.092   2.981  -0.207  C3D   SG5  16  
SG5  C3E   C3E   C  0  1  N  N  N  16.481   6.249   8.345   5.258   3.224   0.754  C3E   SG5  17  
SG5  O4    O4A   O  0  1  N  N  N  17.954   3.912  13.660  -0.670   1.936   0.356  O4    SG5  18  
SG5  C4B   C4B   C  0  1  N  N  N  17.389   5.034  13.937  -1.620   2.553  -0.364  C4B   SG5  19  
SG5  O4C   O4C   O  0  1  N  N  N  16.150   5.152  13.835  -2.023   2.052  -1.388  O4C   SG5  20  
SG5  C4D   C4D   C  0  1  N  N  N  18.245   6.215  14.309  -2.183   3.871   0.102  C4D   SG5  21  
SG5  C4E   C4E   C  0  1  N  N  N  19.353   6.570  13.359  -3.240   4.354  -0.892  C4E   SG5  22  
SG5  C6    C5A   C  0  1  N  N  N  17.465   1.487  15.426  -2.463  -0.330  -0.053  C6    SG5  23  
SG5  O6    O5B   O  0  1  N  N  N  16.152   1.870  15.761  -3.269  -1.331   0.571  O6    SG5  24  
SG5  S5C   S5C   S  0  1  N  N  N  15.531   1.129  16.898  -4.737  -1.280   0.173  S5C   SG5  25  
SG5  O5D   O5D   O  0  1  N  N  N  14.104   1.467  16.911  -5.415  -2.194   1.023  O5D   SG5  26  
SG5  O5E   O5E   O  0  1  N  N  N  16.248   1.517  18.105  -5.080   0.096   0.081  O5E   SG5  27  
SG5  N5F   N5F   N  0  1  N  N  N  15.820  -0.396  16.709  -4.852  -1.894  -1.360  N5F   SG5  28  
SG5  H1    H1    H  0  1  N  N  N  16.826  -0.824  11.791   1.176  -2.948  -0.002  H1    SG5  29  
SG5  H2    H2    H  0  1  N  N  N  15.517   1.041  11.484   1.747  -0.926  -1.293  H2    SG5  30  
SG5  H3    H3    H  0  1  N  N  N  18.023   2.700  11.136   1.359   0.540   1.358  H3    SG5  31  
SG5  H4    H4    H  0  1  N  N  N  16.226   3.079  13.687  -0.240   0.664  -1.241  H4    SG5  32  
SG5  H5    H5    H  0  1  N  N  N  18.668   1.095  13.744  -0.980  -0.444   1.506  H5    SG5  33  
SG5  HO1   HO1A  H  0  1  N  Y  N  18.532  -0.262  10.665   0.379  -2.620   2.226  HO1   SG5  34  
SG5  H2D   H2D   H  0  1  N  N  N  16.842   0.418   7.517   5.886  -1.212  -0.025  H2D   SG5  35  
SG5  H2DA  H2DA  H  0  0  N  N  N  15.041   0.318   7.245   5.348  -2.647   0.881  H2DA  SG5  36  
SG5  H2E   H2E   H  0  1  N  N  N  16.119   1.812   5.684   5.465  -4.002  -1.192  H2E   SG5  37  
SG5  H2EA  H2EA  H  0  0  N  N  N  14.995   2.686   6.778   6.003  -2.567  -2.099  H2EA  SG5  38  
SG5  H2EB  H2EB  H  0  0  N  N  N  16.768   2.784   7.047   7.040  -3.256  -0.826  H2EB  SG5  39  
SG5  H3D   H3D   H  0  1  N  N  N  15.046   5.150   9.442   4.480   2.664  -1.175  H3D   SG5  40  
SG5  H3DA  H3DA  H  0  0  N  N  N  15.985   6.390  10.396   3.523   3.903  -0.327  H3DA  SG5  41  
SG5  H3E   H3E   H  0  1  N  N  N  15.755   7.023   8.054   5.906   4.002   0.350  H3E   SG5  42  
SG5  H3EA  H3EA  H  0  0  N  N  N  17.469   6.710   8.491   4.870   3.541   1.723  H3EA  SG5  43  
SG5  H3EB  H3EB  H  0  0  N  N  N  16.544   5.489   7.552   5.827   2.303   0.875  H3EB  SG5  44  
SG5  H4D   H4D   H  0  1  N  N  N  17.581   7.089  14.374  -2.639   3.744   1.084  H4D   SG5  45  
SG5  H4DA  H4DA  H  0  0  N  N  N  18.711   5.985  15.279  -1.381   4.606   0.166  H4DA  SG5  46  
SG5  H4E   H4E   H  0  1  N  N  N  19.900   7.444  13.743  -4.042   3.619  -0.956  H4E   SG5  47  
SG5  H4EA  H4EA  H  0  0  N  N  N  20.043   5.718  13.266  -3.648   5.307  -0.555  H4EA  SG5  48  
SG5  H4EB  H4EB  H  0  0  N  N  N  18.928   6.808  12.373  -2.784   4.482  -1.874  H4EB  SG5  49  
SG5  H61   H5A   H  0  1  N  N  N  17.688   0.518  15.895  -2.835   0.658   0.219  H61   SG5  50  
SG5  H62   H5AA  H  0  1  N  N  N  18.167   2.250  15.793  -2.507  -0.450  -1.135  H62   SG5  51  
SG5  HN5F  HN5F  H  0  0  N  N  N  15.411  -0.909  17.463  -4.055  -2.200  -1.821  HN5F  SG5  52  
SG5  HN5A  HN5A  H  0  0  N  N  N  15.426  -0.705  15.843  -5.715  -1.948  -1.798  HN5A  SG5  53  
#   #
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
SG5  C1   O5    SING  N  N   1  
SG5  C1   C2    SING  N  N   2  
SG5  C1   O1    SING  N  N   3  
SG5  O5   C5    SING  N  N   4  
SG5  C2   C3    SING  N  N   5  
SG5  C2   O2    SING  N  N   6  
SG5  C3   C4    SING  N  N   7  
SG5  C3   O3    SING  N  N   8  
SG5  C4   C5    SING  N  N   9  
SG5  C4   O4    SING  N  N  10  
SG5  C5   C6    SING  N  N  11  
SG5  O2   C2B   SING  N  N  12  
SG5  C2B  O2C   DOUB  N  N  13  
SG5  C2B  C2D   SING  N  N  14  
SG5  C2D  C2E   SING  N  N  15  
SG5  O3   C3B   SING  N  N  16  
SG5  C3B  O3C   DOUB  N  N  17  
SG5  C3B  C3D   SING  N  N  18  
SG5  C3D  C3E   SING  N  N  19  
SG5  O4   C4B   SING  N  N  20  
SG5  C4B  O4C   DOUB  N  N  21  
SG5  C4B  C4D   SING  N  N  22  
SG5  C4D  C4E   SING  N  N  23  
SG5  C6   O6    SING  N  N  24  
SG5  O6   S5C   SING  N  N  25  
SG5  S5C  O5D   DOUB  N  N  26  
SG5  S5C  O5E   DOUB  N  N  27  
SG5  S5C  N5F   SING  N  N  28  
SG5  C1   H1    SING  N  N  29  
SG5  C2   H2    SING  N  N  30  
SG5  C3   H3    SING  N  N  31  
SG5  C4   H4    SING  N  N  32  
SG5  C5   H5    SING  N  N  33  
SG5  O1   HO1   SING  N  N  34  
SG5  C2D  H2D   SING  N  N  35  
SG5  C2D  H2DA  SING  N  N  36  
SG5  C2E  H2E   SING  N  N  37  
SG5  C2E  H2EA  SING  N  N  38  
SG5  C2E  H2EB  SING  N  N  39  
SG5  C3D  H3D   SING  N  N  40  
SG5  C3D  H3DA  SING  N  N  41  
SG5  C3E  H3E   SING  N  N  42  
SG5  C3E  H3EA  SING  N  N  43  
SG5  C3E  H3EB  SING  N  N  44  
SG5  C4D  H4D   SING  N  N  45  
SG5  C4D  H4DA  SING  N  N  46  
SG5  C4E  H4E   SING  N  N  47  
SG5  C4E  H4EA  SING  N  N  48  
SG5  C4E  H4EB  SING  N  N  49  
SG5  C6   H61   SING  N  N  50  
SG5  C6   H62   SING  N  N  51  
SG5  N5F  HN5F  SING  N  N  52  
SG5  N5F  HN5A  SING  N  N  53  
#   #
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
SG5  SMILES            ACDLabs               12.01  "O=S(=O)(OCC1OC(O)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC)N"  
SG5  InChI             InChI                 1.03   "InChI=1S/C15H25NO11S/c1-4-9(17)25-12-8(7-23-28(16,21)22)24-15(20)14(27-11(19)6-3)13(12)26-10(18)5-2/h8,12-15,20H,4-7H2,1-3H3,(H2,16,21,22)/t8-,12-,13+,14-,15+/m1/s1"  
SG5  InChIKey          InChI                 1.03   TUQHVAPJYYJQSN-WMNSZERYSA-N  
SG5  SMILES_CANONICAL  CACTVS                3.370  "CCC(=O)O[C@H]1[C@@H](O)O[C@H](CO[S](N)(=O)=O)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC"  
SG5  SMILES            CACTVS                3.370  "CCC(=O)O[CH]1[CH](O)O[CH](CO[S](N)(=O)=O)[CH](OC(=O)CC)[CH]1OC(=O)CC"  
SG5  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "CCC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)CC)OC(=O)CC)O)COS(=O)(=O)N"  
SG5  SMILES            "OpenEye OEToolkits"  1.7.2  "CCC(=O)OC1C(OC(C(C1OC(=O)CC)OC(=O)CC)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
SG5  "SYSTEMATIC NAME"  ACDLabs               12.01  "2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyranose"  
SG5  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "[(2R,3R,4S,5R,6S)-6-oxidanyl-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate"  
#
_pdbx_chem_comp_related.comp_id            SG5
_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  SG5  C1   GLC  C1   "Carbohydrate core"  
 2  SG5  C2   GLC  C2   "Carbohydrate core"  
 3  SG5  C3   GLC  C3   "Carbohydrate core"  
 4  SG5  C4   GLC  C4   "Carbohydrate core"  
 5  SG5  C5   GLC  C5   "Carbohydrate core"  
 6  SG5  C6   GLC  C6   "Carbohydrate core"  
 7  SG5  O1   GLC  O1   "Carbohydrate core"  
 8  SG5  O2   GLC  O2   "Carbohydrate core"  
 9  SG5  O3   GLC  O3   "Carbohydrate core"  
10  SG5  O4   GLC  O4   "Carbohydrate core"  
11  SG5  O5   GLC  O5   "Carbohydrate core"  
12  SG5  O6   GLC  O6   "Carbohydrate core"  
13  SG5  H1   GLC  H1   "Carbohydrate core"  
14  SG5  H2   GLC  H2   "Carbohydrate core"  
15  SG5  H3   GLC  H3   "Carbohydrate core"  
16  SG5  H4   GLC  H4   "Carbohydrate core"  
17  SG5  H5   GLC  H5   "Carbohydrate core"  
18  SG5  H61  GLC  H61  "Carbohydrate core"  
19  SG5  H62  GLC  H62  "Carbohydrate core"  
20  SG5  HO1  GLC  HO1  "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
SG5  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
SG5  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
SG5  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
SG5  "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
SG5  "Create component"          2011-08-19  PDBJ  
SG5  "Modify atom id"            2011-08-30  PDBJ  
SG5  "Other modification"        2020-07-03  RCSB  
SG5  "Modify parent residue"     2020-07-17  RCSB  
SG5  "Modify synonyms"           2020-07-17  RCSB  
SG5  "Modify linking type"       2020-07-17  RCSB  
SG5  "Modify atom id"            2020-07-17  RCSB  
SG5  "Modify component atom id"  2020-07-17  RCSB  
SG5  "Modify leaving atom flag"  2020-07-17  RCSB  
##
