data_GNX
#

_chem_comp.id                                   GNX
_chem_comp.name                                 "2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose"
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H13 N O11 S2"
_chem_comp.mon_nstd_parent_comp_id              PA1
_chem_comp.pdbx_synonyms                        
;2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucose; 2-deoxy-3-O-sulfo-2-(sulfoamino)-D-glucose;
2-deoxy-3-O-sulfo-2-(sulfoamino)-glucose
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-11-03
_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                       339.298
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GNX
_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       3UD8
_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  GNX  "2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucose"  PDB  ?  
2  GNX  "2-deoxy-3-O-sulfo-2-(sulfoamino)-D-glucose"        PDB  ?  
3  GNX  "2-deoxy-3-O-sulfo-2-(sulfoamino)-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
GNX  N2    N     N  0  1  N  N  N  26.364   -8.566  -22.063  -1.682  -0.491  -0.498  N2    GNX   1  
GNX  C1    C1    C  0  1  N  N  S  26.561   -6.184  -21.587   0.183  -2.076  -0.452  C1    GNX   2  
GNX  O1    O1    O  0  1  N  Y  N  27.535   -6.467  -20.608   0.372  -1.872  -1.853  O1    GNX   3  
GNX  S1    S1    S  0  1  N  N  N  24.972   -9.320  -22.295  -3.116  -1.014   0.143  S1    GNX   4  
GNX  C2    C2    C  0  1  N  N  R  26.591   -7.265  -22.661  -0.419  -0.814   0.171  C2    GNX   5  
GNX  C3    C3    C  0  1  N  N  R  27.922   -7.258  -23.404   0.563   0.349  -0.001  C3    GNX   6  
GNX  O3    O3    O  0  1  N  N  N  27.830   -8.086  -24.542   0.041   1.514   0.642  O3    GNX   7  
GNX  C4    C4    C  0  1  N  N  R  28.300   -5.845  -23.834   1.903  -0.031   0.636  C4    GNX   8  
GNX  O4    O4    O  0  1  N  N  N  29.635   -5.833  -24.288   2.849   1.018   0.417  O4    GNX   9  
GNX  C5    C5    C  0  1  N  N  R  28.148   -4.864  -22.678   2.415  -1.323  -0.005  C5    GNX  10  
GNX  O5    O5    O  0  1  N  N  N  26.833   -4.931  -22.173   1.442  -2.355   0.164  O5    GNX  11  
GNX  C6    C6    C  0  1  N  N  N  28.447   -3.439  -23.128   3.725  -1.742   0.667  C6    GNX  12  
GNX  O6    O6    O  0  1  N  N  N  27.507   -2.558  -22.554   4.263  -2.881  -0.007  O6    GNX  13  
GNX  O12   O12   O  0  1  N  N  N  28.025   -9.391  -26.532  -0.525   2.895  -1.301  O12   GNX  14  
GNX  S12   S12   S  0  1  N  N  N  28.659   -8.947  -25.245   0.371   2.816  -0.074  S12   GNX  15  
GNX  O1S   O1S   O  0  1  N  N  N  24.709   -9.288  -23.731  -4.141  -0.517  -0.707  O1S   GNX  16  
GNX  O22   O22   O  0  1  N  N  N  30.087   -8.756  -25.502  -0.040   3.865   0.792  O22   GNX  17  
GNX  O2S   O2S   O  0  1  N  N  N  25.140  -10.680  -21.792  -2.948  -2.395   0.432  O2S   GNX  18  
GNX  O32   O32   O  0  1  N  N  N  28.556  -10.055  -24.290   1.701   2.683  -0.556  O32   GNX  19  
GNX  O3S   O3S   O  0  1  N  N  N  23.962   -8.582  -21.541  -3.292  -0.313   1.483  O3S   GNX  20  
GNX  HN21  HN    H  0  0  N  N  N  26.448   -8.436  -21.075  -1.677   0.024  -1.320  HN21  GNX  21  
GNX  H1    H1    H  0  1  N  N  N  25.566   -6.161  -21.118  -0.493  -2.917  -0.295  H1    GNX  22  
GNX  HO1   HO1   H  0  1  N  Y  N  27.517   -5.793  -19.938   0.751  -2.633  -2.314  HO1   GNX  23  
GNX  H2    H2    H  0  1  N  N  N  25.790   -7.054  -23.385  -0.603  -0.983   1.232  H2    GNX  24  
GNX  H3    H3    H  0  1  N  N  N  28.701   -7.636  -22.725   0.706   0.552  -1.062  H3    GNX  25  
GNX  H4    H4    H  0  1  N  N  N  27.624   -5.535  -24.645   1.768  -0.183   1.706  H4    GNX  26  
GNX  HO4   HO4   H  0  1  N  Y  N  29.871   -4.953  -24.556   3.723   0.844   0.795  HO4   GNX  27  
GNX  H5    H5    H  0  1  N  N  N  28.867   -5.139  -21.892   2.589  -1.158  -1.069  H5    GNX  28  
GNX  H61   H6    H  0  1  N  N  N  29.460   -3.157  -22.804   4.438  -0.919   0.616  H61   GNX  29  
GNX  H62   H6A   H  0  1  N  N  N  28.383   -3.380  -24.225   3.533  -1.993   1.710  H62   GNX  30  
GNX  HO6   HO6   H  0  1  N  Y  N  27.693   -1.669  -22.834   5.095  -3.202   0.366  HO6   GNX  31  
GNX  HO12  HO12  H  0  0  N  N  N  28.688   -9.445  -27.210  -0.395   3.693  -1.832  HO12  GNX  32  
GNX  HO3S  HO3S  H  0  0  N  N  N  23.605   -9.139  -20.859  -4.107  -0.550   1.947  HO3S  GNX  33  
#   #
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
GNX  N2   S1    SING  N  N   1  
GNX  N2   C2    SING  N  N   2  
GNX  C1   O1    SING  N  N   3  
GNX  C1   C2    SING  N  N   4  
GNX  C1   O5    SING  N  N   5  
GNX  S1   O1S   DOUB  N  N   6  
GNX  S1   O2S   DOUB  N  N   7  
GNX  S1   O3S   SING  N  N   8  
GNX  C2   C3    SING  N  N   9  
GNX  C3   O3    SING  N  N  10  
GNX  C3   C4    SING  N  N  11  
GNX  O3   S12   SING  N  N  12  
GNX  C4   O4    SING  N  N  13  
GNX  C4   C5    SING  N  N  14  
GNX  C5   O5    SING  N  N  15  
GNX  C5   C6    SING  N  N  16  
GNX  C6   O6    SING  N  N  17  
GNX  O12  S12   SING  N  N  18  
GNX  S12  O22   DOUB  N  N  19  
GNX  S12  O32   DOUB  N  N  20  
GNX  N2   HN21  SING  N  N  21  
GNX  C1   H1    SING  N  N  22  
GNX  O1   HO1   SING  N  N  23  
GNX  C2   H2    SING  N  N  24  
GNX  C3   H3    SING  N  N  25  
GNX  C4   H4    SING  N  N  26  
GNX  O4   HO4   SING  N  N  27  
GNX  C5   H5    SING  N  N  28  
GNX  C6   H61   SING  N  N  29  
GNX  C6   H62   SING  N  N  30  
GNX  O6   HO6   SING  N  N  31  
GNX  O12  HO12  SING  N  N  32  
GNX  O3S  HO3S  SING  N  N  33  
#   #
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
GNX  SMILES            ACDLabs               12.01  "O=S(=O)(O)OC1C(O)C(OC(O)C1NS(=O)(=O)O)CO"  
GNX  InChI             InChI                 1.03   "InChI=1S/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1"  
GNX  InChIKey          InChI                 1.03   AJBMJMMLWNUEAC-UKFBFLRUSA-N  
GNX  SMILES_CANONICAL  CACTVS                3.370  "OC[C@H]1O[C@H](O)[C@H](N[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O"  
GNX  SMILES            CACTVS                3.370  "OC[CH]1O[CH](O)[CH](N[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O"  
GNX  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)OS(=O)(=O)O)O)O"  
GNX  SMILES            "OpenEye OEToolkits"  1.7.2  "C(C1C(C(C(C(O1)O)NS(=O)(=O)O)OS(=O)(=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
GNX  "SYSTEMATIC NAME"                      ACDLabs               12.01  "2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose"  
GNX  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.7.2  "[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-sulfooxy-oxan-3-yl]sulfamic acid"  
GNX  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    DGlcpNS[3S]a  
GNX  "COMMON NAME"                          GMML                  1.0    N-sulfo-3-sulfo-a-D-glucopyranose  
GNX  "IUPAC CARBOHYDRATE SYMBOL"            PDB-CARE              1.0    a-D-GlcpNSO33SO3  
#
_pdbx_chem_comp_related.comp_id            GNX
_pdbx_chem_comp_related.related_comp_id    PA1
_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  GNX  C1    PA1  C1    "Carbohydrate core"  
 2  GNX  C2    PA1  C2    "Carbohydrate core"  
 3  GNX  C3    PA1  C3    "Carbohydrate core"  
 4  GNX  C4    PA1  C4    "Carbohydrate core"  
 5  GNX  C5    PA1  C5    "Carbohydrate core"  
 6  GNX  C6    PA1  C6    "Carbohydrate core"  
 7  GNX  N2    PA1  N2    "Carbohydrate core"  
 8  GNX  O1    PA1  O1    "Carbohydrate core"  
 9  GNX  O3    PA1  O3    "Carbohydrate core"  
10  GNX  O4    PA1  O4    "Carbohydrate core"  
11  GNX  O5    PA1  O5    "Carbohydrate core"  
12  GNX  O6    PA1  O6    "Carbohydrate core"  
13  GNX  H1    PA1  H1    "Carbohydrate core"  
14  GNX  H2    PA1  H2    "Carbohydrate core"  
15  GNX  H3    PA1  H3    "Carbohydrate core"  
16  GNX  H4    PA1  H4    "Carbohydrate core"  
17  GNX  H5    PA1  H5    "Carbohydrate core"  
18  GNX  H61   PA1  H61   "Carbohydrate core"  
19  GNX  H62   PA1  H62   "Carbohydrate core"  
20  GNX  HN21  PA1  HN21  "Carbohydrate core"  
21  GNX  HO1   PA1  HO1   "Carbohydrate core"  
22  GNX  HO4   PA1  HO4   "Carbohydrate core"  
23  GNX  HO6   PA1  HO6   "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
GNX  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
GNX  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
GNX  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
GNX  "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
GNX  "Create component"          2011-11-03  PDBJ  
GNX  "Initial release"           2012-11-23  RCSB  
GNX  "Other modification"        2020-07-03  RCSB  
GNX  "Modify parent residue"     2020-07-17  RCSB  
GNX  "Modify synonyms"           2020-07-17  RCSB  
GNX  "Modify linking type"       2020-07-17  RCSB  
GNX  "Modify atom id"            2020-07-17  RCSB  
GNX  "Modify component atom id"  2020-07-17  RCSB  
GNX  "Modify leaving atom flag"  2020-07-17  RCSB  
##
