data_GN1
#

_chem_comp.id                                   GN1
_chem_comp.name                                 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C8 H16 N O9 P"
_chem_comp.mon_nstd_parent_comp_id              NDG
_chem_comp.pdbx_synonyms                        
;2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE; N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE;
N-acetyl-1-O-phosphono-alpha-D-glucosamine; 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucose;
2-acetamido-2-deoxy-1-O-phosphono-D-glucose; 2-acetamido-2-deoxy-1-O-phosphono-glucose
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-01-25
_chem_comp.pdbx_modified_date                   2020-07-17
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       301.188
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GN1
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       "OpenEye/OEToolkits V1.4.2"
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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  GN1  "2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE"  PDB  ?  
2  GN1  N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE                             PDB  ?  
3  GN1  N-acetyl-1-O-phosphono-alpha-D-glucosamine                     PDB  ?  
4  GN1  2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucose              PDB  ?  
5  GN1  2-acetamido-2-deoxy-1-O-phosphono-D-glucose                    PDB  ?  
6  GN1  2-acetamido-2-deoxy-1-O-phosphono-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
GN1  C1    "C1'"   C  0  1  N  N  R  -5.201  73.496  179.617   2.368   0.767   1.447  C1    GN1   1  
GN1  OP1   OP1     O  0  1  N  N  N  -5.263  74.976  176.668   2.826   3.482   2.563  OP1   GN1   2  
GN1  P     P       P  0  1  N  N  N  -4.036  74.282  177.327   1.602   2.599   3.143  P     GN1   3  
GN1  OP2   OP2     O  0  1  N  N  N  -3.118  75.238  177.985   2.311   1.670   4.261  OP2   GN1   4  
GN1  OP3   OP3     O  0  1  N  N  N  -3.397  73.487  176.273   0.419   3.383   3.629  OP3   GN1   5  
GN1  C2    "C2'"   C  0  1  N  N  R  -5.673  72.184  180.334   2.137   0.436  -0.031  C2    GN1   6  
GN1  C3    "C3'"   C  0  1  N  N  R  -6.855  71.479  179.545   0.949  -0.515  -0.197  C3    GN1   7  
GN1  C4    "C4'"   C  0  1  N  N  S  -8.020  72.476  179.452   1.107  -1.734   0.716  C4    GN1   8  
GN1  C5    "C5'"   C  0  1  N  N  R  -7.519  73.815  178.663   1.425  -1.314   2.156  C5    GN1   9  
GN1  C6    "C6'"   C  0  1  N  N  N  -8.615  74.899  178.510   1.759  -2.511   3.042  C6    GN1  10  
GN1  C8    "C8'"   C  0  1  N  N  N  -3.108  69.585  181.521   2.600   3.542  -2.151  C8    GN1  11  
GN1  O1    "O1'"   O  0  1  N  N  N  -4.529  73.169  178.363   1.289   1.548   1.958  O1    GN1  12  
GN1  O3    "O3'"   O  0  1  N  N  N  -7.294  70.230  180.256   0.906  -0.961  -1.554  O3    GN1  13  
GN1  O4    "O4'"   O  0  1  N  N  N  -9.117  71.850  178.753  -0.109  -2.477   0.674  O4    GN1  14  
GN1  O5    "O5'"   O  0  1  N  N  N  -6.344  74.420  179.388   2.557  -0.438   2.193  O5    GN1  15  
GN1  N2    "N2'"   N  0  1  N  N  N  -4.483  71.283  180.504   1.961   1.638  -0.813  N2    GN1  16  
GN1  C7    "C7'"   C  0  1  N  N  N  -4.397  70.397  181.496   3.014   2.331  -1.384  C7    GN1  17  
GN1  O6    "O6'"   O  0  1  N  N  N  -8.033  76.025  177.839   2.050  -2.040   4.344  O6    GN1  18  
GN1  O7    "O7'"   O  0  1  N  N  N  -5.297  70.230  182.371   4.201   2.037  -1.311  O7    GN1  19  
GN1  H1    "H1'"   H  0  1  N  N  N  -4.484  74.014  180.271   3.277   1.368   1.559  H1    GN1  20  
GN1  HOP1  HOP1    H  0  0  N  N  N  -5.937  75.117  177.323   3.154   4.242   3.090  HOP1  GN1  21  
GN1  HOP2  HOP2    H  0  0  N  N  N  -2.921  74.935  178.864   2.522   2.058   5.137  HOP2  GN1  22  
GN1  H2    "H2'"   H  0  1  N  N  N  -6.083  72.428  181.325   3.032  -0.052  -0.435  H2    GN1  23  
GN1  H3    "H3'"   H  0  1  N  N  N  -6.517  71.189  178.539  -0.003  -0.005  -0.003  H3    GN1  24  
GN1  H4    "H4'"   H  0  1  N  N  N  -8.358  72.767  180.457   1.900  -2.383   0.324  H4    GN1  25  
GN1  H5    "H5'"   H  0  1  N  N  N  -7.244  73.486  177.650   0.560  -0.813   2.608  H5    GN1  26  
GN1  H61   "H6'1"  H  0  1  N  N  N  -8.985  75.202  179.501   2.628  -3.035   2.645  H61   GN1  27  
GN1  H62   "H6'2"  H  0  1  N  N  N  -9.463  74.505  177.930   0.907  -3.190   3.085  H62   GN1  28  
GN1  H81   "H8'1"  H  0  1  N  N  N  -2.777  69.389  180.490   3.057   4.465  -1.758  H81   GN1  29  
GN1  H82   "H8'2"  H  0  1  N  N  N  -2.329  70.150  182.055   2.905   3.494  -3.209  H82   GN1  30  
GN1  H83   "H8'3"  H  0  1  N  N  N  -3.287  68.630  182.036   1.517   3.741  -2.170  H83   GN1  31  
GN1  HO3   "HO3'"  H  0  1  N  Y  N  -7.387  69.523  179.628   1.705  -1.490  -1.693  HO3   GN1  32  
GN1  HO4   "HO4'"  H  0  1  N  Y  N  -9.839  71.712  179.355  -0.383  -2.504  -0.255  HO4   GN1  33  
GN1  HN2   "HN2'"  H  0  1  N  N  N  -3.729  71.350  179.850   1.019   1.992  -0.952  HN2   GN1  34  
GN1  HO6   "HO6'"  H  0  1  N  Y  N  -7.904  76.732  178.460   2.976  -2.268   4.531  HO6   GN1  35  
#   #
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
GN1  C1   O1    SING  N  N   1  
GN1  C1   O5    SING  N  N   2  
GN1  C1   C2    SING  N  N   3  
GN1  C1   H1    SING  N  N   4  
GN1  OP1  P     SING  N  N   5  
GN1  OP1  HOP1  SING  N  N   6  
GN1  P    OP3   DOUB  N  N   7  
GN1  P    OP2   SING  N  N   8  
GN1  P    O1    SING  N  N   9  
GN1  OP2  HOP2  SING  N  N  10  
GN1  C2   C3    SING  N  N  11  
GN1  C2   N2    SING  N  N  12  
GN1  C2   H2    SING  N  N  13  
GN1  C3   C4    SING  N  N  14  
GN1  C3   O3    SING  N  N  15  
GN1  C3   H3    SING  N  N  16  
GN1  C4   C5    SING  N  N  17  
GN1  C4   O4    SING  N  N  18  
GN1  C4   H4    SING  N  N  19  
GN1  C5   C6    SING  N  N  20  
GN1  C5   O5    SING  N  N  21  
GN1  C5   H5    SING  N  N  22  
GN1  C6   O6    SING  N  N  23  
GN1  C6   H61   SING  N  N  24  
GN1  C6   H62   SING  N  N  25  
GN1  C8   C7    SING  N  N  26  
GN1  C8   H81   SING  N  N  27  
GN1  C8   H82   SING  N  N  28  
GN1  C8   H83   SING  N  N  29  
GN1  O3   HO3   SING  N  N  30  
GN1  O4   HO4   SING  N  N  31  
GN1  N2   C7    SING  N  N  32  
GN1  N2   HN2   SING  N  N  33  
GN1  C7   O7    DOUB  N  N  34  
GN1  O6   HO6   SING  N  N  35  
#   #
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
GN1  SMILES            ACDLabs               10.04  "O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O"  
GN1  SMILES_CANONICAL  CACTVS                3.341  "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O"  
GN1  SMILES            CACTVS                3.341  "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O"  
GN1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O"  
GN1  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O"  
GN1  InChI             InChI                 1.03   "InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1"  
GN1  InChIKey          InChI                 1.03   FZLJPEPAYPUMMR-FMDGEEDCSA-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
GN1  "SYSTEMATIC NAME"            ACDLabs               10.04  "2-(acetylamino)-2-deoxy-1-O-phosphono-alpha-D-glucopyranose"  
GN1  "SYSTEMATIC NAME"            "OpenEye OEToolkits"  1.5.0  "[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate"  
GN1  "IUPAC CARBOHYDRATE SYMBOL"  PDB-CARE              1.0    a-D-Glcp1PO3NAc  
#
_pdbx_chem_comp_related.comp_id            GN1
_pdbx_chem_comp_related.related_comp_id    NDG
_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  GN1  C1   NDG  C1   "Carbohydrate core"  
 2  GN1  C2   NDG  C2   "Carbohydrate core"  
 3  GN1  C3   NDG  C3   "Carbohydrate core"  
 4  GN1  C4   NDG  C4   "Carbohydrate core"  
 5  GN1  C5   NDG  C5   "Carbohydrate core"  
 6  GN1  C6   NDG  C6   "Carbohydrate core"  
 7  GN1  C7   NDG  C7   "Carbohydrate core"  
 8  GN1  C8   NDG  C8   "Carbohydrate core"  
 9  GN1  N2   NDG  N2   "Carbohydrate core"  
10  GN1  O1   NDG  O1   "Carbohydrate core"  
11  GN1  O3   NDG  O3   "Carbohydrate core"  
12  GN1  O4   NDG  O4   "Carbohydrate core"  
13  GN1  O5   NDG  O5   "Carbohydrate core"  
14  GN1  O6   NDG  O6   "Carbohydrate core"  
15  GN1  O7   NDG  O7   "Carbohydrate core"  
16  GN1  H1   NDG  H1   "Carbohydrate core"  
17  GN1  H2   NDG  H2   "Carbohydrate core"  
18  GN1  H3   NDG  H3   "Carbohydrate core"  
19  GN1  H4   NDG  H4   "Carbohydrate core"  
20  GN1  H5   NDG  H5   "Carbohydrate core"  
21  GN1  H61  NDG  H61  "Carbohydrate core"  
22  GN1  H62  NDG  H62  "Carbohydrate core"  
23  GN1  H81  NDG  H81  "Carbohydrate core"  
24  GN1  H82  NDG  H82  "Carbohydrate core"  
25  GN1  H83  NDG  H83  "Carbohydrate core"  
26  GN1  HN2  NDG  HN2  "Carbohydrate core"  
27  GN1  HO3  NDG  HO3  "Carbohydrate core"  
28  GN1  HO4  NDG  HO4  "Carbohydrate core"  
29  GN1  HO6  NDG  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
GN1  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
GN1  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
GN1  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
GN1  "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
GN1  "Create component"          2007-01-25  RCSB  
GN1  "Modify descriptor"         2011-06-04  RCSB  
GN1  "Other modification"        2020-07-03  RCSB  
GN1  "Modify parent residue"     2020-07-17  RCSB  
GN1  "Modify name"               2020-07-17  RCSB  
GN1  "Modify synonyms"           2020-07-17  RCSB  
GN1  "Modify linking type"       2020-07-17  RCSB  
GN1  "Modify atom id"            2020-07-17  RCSB  
GN1  "Modify component atom id"  2020-07-17  RCSB  
GN1  "Modify leaving atom flag"  2020-07-17  RCSB  
##
