data_NGS
#

_chem_comp.id                                   NGS
_chem_comp.name                                 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose
_chem_comp.type                                 "D-saccharide, beta linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C8 H15 N O9 S"
_chem_comp.mon_nstd_parent_comp_id              NAG
_chem_comp.pdbx_synonyms                        
;2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose; N-ACETYL-D-GLUCOSAMINE-6-SULFATE;
N-acetyl-6-O-sulfo-beta-D-glucosamine; 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucose;
2-acetamido-2-deoxy-6-O-sulfo-D-glucose; 2-acetamido-2-deoxy-6-O-sulfo-glucose
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_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                       301.271
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NGS
_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       1KES
_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  NGS  "2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose"  PDB  ?  
2  NGS  N-ACETYL-D-GLUCOSAMINE-6-SULFATE                          PDB  ?  
3  NGS  N-acetyl-6-O-sulfo-beta-D-glucosamine                     PDB  ?  
4  NGS  2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucose              PDB  ?  
5  NGS  2-acetamido-2-deoxy-6-O-sulfo-D-glucose                   PDB  ?  
6  NGS  2-acetamido-2-deoxy-6-O-sulfo-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
NGS  C1   C1    C  0  1  N  N  R   0.862   0.315   6.723   1.488   0.902  -0.507  C1   NGS   1  
NGS  C2   C2    C  0  1  N  N  R   0.013  -0.888   7.115   2.389  -0.174   0.105  C2   NGS   2  
NGS  C3   C3    C  0  1  N  N  R  -0.864  -0.553   8.312   1.833  -1.556  -0.251  C3   NGS   3  
NGS  C4   C4    C  0  1  N  N  S  -0.016   0.000   9.450   0.387  -1.657   0.245  C4   NGS   4  
NGS  C5   C5    C  0  1  N  N  R   0.849   1.151   8.950  -0.436  -0.523  -0.372  C5   NGS   5  
NGS  C6   C6    C  0  1  N  N  N   1.799   1.670  10.008  -1.867  -0.581   0.165  C6   NGS   6  
NGS  O1   O1    O  0  1  N  Y  N   1.737  -0.075   5.717   1.969   2.195  -0.132  O1   NGS   7  
NGS  O3   O3    O  0  1  N  N  N  -1.548  -1.729   8.748   2.625  -2.566   0.378  O3   NGS   8  
NGS  O5   O5    O  0  1  N  N  N   1.654   0.720   7.841   0.153   0.733  -0.028  O5   NGS   9  
NGS  O6   O6    O  0  1  N  N  N   2.581   2.764   9.528  -2.664   0.403  -0.497  O6   NGS  10  
NGS  N2   N     N  0  1  N  N  N  -0.812  -1.302   5.959   3.746  -0.039  -0.429  N2   NGS  11  
NGS  C7   C     C  0  1  N  N  N  -0.629  -2.562   5.426   4.611   0.824   0.139  C7   NGS  12  
NGS  O7   O     O  0  1  N  N  N   0.183  -3.364   5.858   4.267   1.489   1.092  O7   NGS  13  
NGS  C8   CH3   C  0  1  N  N  N  -1.535  -2.850   4.253   6.008   0.962  -0.412  C8   NGS  14  
NGS  S    S     S  0  1  N  N  N   4.038   2.920  10.170  -4.115   0.436  -0.038  S    NGS  15  
NGS  O7A  O7    O  0  1  N  N  N   4.814   1.724   9.905  -4.501  -0.916   0.168  O7A  NGS  16  
NGS  O8   O8    O  0  1  N  N  N   3.918   3.109  11.603  -4.140   1.103   1.329  O8   NGS  17  
NGS  O9   O9    O  0  1  N  N  N   4.704   4.067   9.585  -4.797   1.312  -0.925  O9   NGS  18  
NGS  O4   O4    O  0  1  N  N  N  -0.850   0.481  10.502  -0.165  -2.915  -0.145  O4   NGS  19  
NGS  H1   H1    H  0  1  N  N  N   0.208   1.136   6.394   1.500   0.811  -1.593  H1   NGS  20  
NGS  H2   H2    H  0  1  N  N  N   0.671  -1.721   7.402   2.410  -0.058   1.189  H2   NGS  21  
NGS  H3   H3    H  0  1  N  N  N  -1.598   0.210   8.014   1.858  -1.692  -1.332  H3   NGS  22  
NGS  H4   H4    H  0  1  N  N  N   0.623  -0.812   9.826   0.368  -1.571   1.332  H4   NGS  23  
NGS  H5   H5    H  0  1  N  N  N   0.151   1.952   8.663  -0.450  -0.633  -1.457  H5   NGS  24  
NGS  H61  H6    H  0  1  N  N  N   1.211   2.010  10.874  -2.285  -1.571  -0.018  H61  NGS  25  
NGS  H62  H6A   H  0  1  N  N  N   2.483   0.854  10.285  -1.861  -0.382   1.237  H62  NGS  26  
NGS  HO3  HO3   H  0  1  N  Y  N  -1.700  -2.301   8.005   2.329  -3.469   0.195  HO3  NGS  27  
NGS  HN2  HN    H  0  1  N  N  N  -1.491  -0.679   5.570   4.022  -0.571  -1.192  HN2  NGS  28  
NGS  H81  HH3   H  0  1  N  N  N  -2.576  -2.920   4.602   6.132   0.290  -1.261  H81  NGS  29  
NGS  H82  HH3A  H  0  1  N  N  N  -1.449  -2.038   3.516   6.170   1.990  -0.735  H82  NGS  30  
NGS  H83  HH3B  H  0  1  N  N  N  -1.240  -3.802   3.787   6.730   0.706   0.363  H83  NGS  31  
NGS  HO4  HO4   H  0  1  N  Y  N  -0.334   0.588  11.292  -1.081  -3.047   0.137  HO4  NGS  32  
NGS  HO1  H14   H  0  1  N  Y  N   1.261  -0.164   4.900   1.445   2.927  -0.486  HO1  NGS  33  
NGS  H15  H15   H  0  1  N  N  N   3.892   2.263  12.033  -5.024   1.175   1.715  H15  NGS  34  
#   #
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
NGS  C1  C2   SING  N  N   1  
NGS  C1  O1   SING  N  N   2  
NGS  C1  O5   SING  N  N   3  
NGS  C1  H1   SING  N  N   4  
NGS  C2  C3   SING  N  N   5  
NGS  C2  N2   SING  N  N   6  
NGS  C2  H2   SING  N  N   7  
NGS  C3  C4   SING  N  N   8  
NGS  C3  O3   SING  N  N   9  
NGS  C3  H3   SING  N  N  10  
NGS  C4  C5   SING  N  N  11  
NGS  C4  O4   SING  N  N  12  
NGS  C4  H4   SING  N  N  13  
NGS  C5  C6   SING  N  N  14  
NGS  C5  O5   SING  N  N  15  
NGS  C5  H5   SING  N  N  16  
NGS  C6  O6   SING  N  N  17  
NGS  C6  H61  SING  N  N  18  
NGS  C6  H62  SING  N  N  19  
NGS  O3  HO3  SING  N  N  20  
NGS  O6  S    SING  N  N  21  
NGS  N2  C7   SING  N  N  22  
NGS  N2  HN2  SING  N  N  23  
NGS  C7  O7   DOUB  N  N  24  
NGS  C7  C8   SING  N  N  25  
NGS  C8  H81  SING  N  N  26  
NGS  C8  H82  SING  N  N  27  
NGS  C8  H83  SING  N  N  28  
NGS  S   O7A  DOUB  N  N  29  
NGS  S   O8   SING  N  N  30  
NGS  S   O9   DOUB  N  N  31  
NGS  O4  HO4  SING  N  N  32  
NGS  O1  HO1  SING  N  N  33  
NGS  O8  H15  SING  N  N  34  
#   #
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
NGS  SMILES            ACDLabs               10.04  "O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O"  
NGS  SMILES_CANONICAL  CACTVS                3.341  "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O"  
NGS  SMILES            CACTVS                3.341  "CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O"  
NGS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O"  
NGS  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O"  
NGS  InChI             InChI                 1.03   "InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1"  
NGS  InChIKey          InChI                 1.03   WJFVEEAIYIOATH-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
NGS  "SYSTEMATIC NAME"                      ACDLabs               10.04  "2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose"  
NGS  "SYSTEMATIC NAME"                      "OpenEye OEToolkits"  1.5.0  "[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methyl hydrogen sulfate"  
NGS  "CONDENSED IUPAC CARBOHYDRATE SYMBOL"  GMML                  1.0    DGlcpNAc[6S]b  
NGS  "COMMON NAME"                          GMML                  1.0    N-acetyl-6-sulfo-b-D-glucopyranose  
NGS  "IUPAC CARBOHYDRATE SYMBOL"            PDB-CARE              1.0    b-D-GlcpNAc6SO3  
#
_pdbx_chem_comp_related.comp_id            NGS
_pdbx_chem_comp_related.related_comp_id    NAG
_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  NGS  C7   NAG  C7   "Carbohydrate core"  
 2  NGS  C1   NAG  C1   "Carbohydrate core"  
 3  NGS  C2   NAG  C2   "Carbohydrate core"  
 4  NGS  C3   NAG  C3   "Carbohydrate core"  
 5  NGS  C4   NAG  C4   "Carbohydrate core"  
 6  NGS  C5   NAG  C5   "Carbohydrate core"  
 7  NGS  C6   NAG  C6   "Carbohydrate core"  
 8  NGS  C8   NAG  C8   "Carbohydrate core"  
 9  NGS  N2   NAG  N2   "Carbohydrate core"  
10  NGS  O7   NAG  O7   "Carbohydrate core"  
11  NGS  O1   NAG  O1   "Carbohydrate core"  
12  NGS  O3   NAG  O3   "Carbohydrate core"  
13  NGS  O4   NAG  O4   "Carbohydrate core"  
14  NGS  O5   NAG  O5   "Carbohydrate core"  
15  NGS  O6   NAG  O6   "Carbohydrate core"  
16  NGS  H1   NAG  H1   "Carbohydrate core"  
17  NGS  HO1  NAG  HO1  "Carbohydrate core"  
18  NGS  H2   NAG  H2   "Carbohydrate core"  
19  NGS  H3   NAG  H3   "Carbohydrate core"  
20  NGS  H4   NAG  H4   "Carbohydrate core"  
21  NGS  H5   NAG  H5   "Carbohydrate core"  
22  NGS  H61  NAG  H61  "Carbohydrate core"  
23  NGS  H62  NAG  H62  "Carbohydrate core"  
24  NGS  H81  NAG  H81  "Carbohydrate core"  
25  NGS  H82  NAG  H82  "Carbohydrate core"  
26  NGS  H83  NAG  H83  "Carbohydrate core"  
27  NGS  HN2  NAG  HN2  "Carbohydrate core"  
28  NGS  HO3  NAG  HO3  "Carbohydrate core"  
29  NGS  HO4  NAG  HO4  "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
NGS  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
NGS  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
NGS  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
NGS  "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
NGS  "Create component"          1999-07-08  RCSB  
NGS  "Modify descriptor"         2011-06-04  RCSB  
NGS  "Other modification"        2020-07-03  RCSB  
NGS  "Modify parent residue"     2020-07-17  RCSB  
NGS  "Modify name"               2020-07-17  RCSB  
NGS  "Modify synonyms"           2020-07-17  RCSB  
NGS  "Modify linking type"       2020-07-17  RCSB  
NGS  "Modify atom id"            2020-07-17  RCSB  
NGS  "Modify component atom id"  2020-07-17  RCSB  
NGS  "Modify leaving atom flag"  2020-07-17  RCSB  
##
