data_NM6
#

_chem_comp.id                                   NM6
_chem_comp.name                                 "2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranose"
_chem_comp.type                                 "D-saccharide, beta linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C11 H20 N2 O7"
_chem_comp.mon_nstd_parent_comp_id              NAG
_chem_comp.pdbx_synonyms                        
;(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanamide;
N-acetyl-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-beta-D-glucosamine;
2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucose;
2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-D-glucose;
2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-glucose
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-11-19
_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                       292.286
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NM6
_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       4CFO
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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  NM6  "(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanamide"  PDB  ?  
2  NM6  "N-acetyl-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-beta-D-glucosamine"                                   PDB  ?  
3  NM6  "2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucose"                            PDB  ?  
4  NM6  "2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-D-glucose"                                 PDB  ?  
5  NM6  "2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-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
NM6  O4    O4    O  0  1  N  N  N  -2.620  23.497  -13.660   1.516   2.673   0.095  O4    NM6   1  
NM6  C3A   C3A   C  0  1  N  N  R  -2.052  25.312  -16.000  -2.019   1.408  -0.474  C3A   NM6   2  
NM6  C1    C1    C  0  1  N  N  R  -0.244  26.318  -11.816   1.541  -1.462  -0.488  C1    NM6   3  
NM6  C3B   C3B   C  0  1  N  N  N  -1.763  24.460  -17.176  -1.915   2.791  -1.121  C3B   NM6   4  
NM6  C2    C2    C  0  1  N  N  R   0.104  25.995  -13.233   0.258  -0.865   0.097  C2    NM6   5  
NM6  C3C   C3C   C  0  1  N  N  N  -2.211  26.510  -16.481  -3.317   1.306   0.285  C3C   NM6   6  
NM6  C3    C3    C  0  1  N  N  R  -1.135  25.388  -13.837   0.233   0.641  -0.181  C3    NM6   7  
NM6  C4    C4    C  0  1  N  N  S  -1.486  24.104  -13.103   1.494   1.279   0.410  C4    NM6   8  
NM6  N3A   N3A   N  0  1  N  N  N  -3.354  27.120  -16.098  -4.490   1.350  -0.377  N3A   NM6   9  
NM6  O7    OAP   O  0  1  N  N  N   1.868  26.405  -15.240  -0.978  -3.068   1.037  O7    NM6  10  
NM6  O3B   O3B   O  0  1  N  N  N  -1.487  27.138  -17.225  -3.306   1.182   1.492  O3B   NM6  11  
NM6  O3    O3A   O  0  1  N  N  N  -0.980  25.053  -15.121  -0.925   1.219   0.426  O3    NM6  12  
NM6  C5    C5    C  0  1  N  N  R  -1.844  24.558  -11.738   2.728   0.599  -0.187  C5    NM6  13  
NM6  C6    C5B   C  0  1  N  N  N  -2.199  23.410  -10.913   3.991   1.190   0.443  C6    NM6  14  
NM6  C7    C2A   C  0  1  N  N  N   1.294  27.312  -14.847  -1.451  -2.600   0.024  C7    NM6  15  
NM6  C8    C2B   C  0  1  N  N  N   1.577  28.601  -15.477  -2.649  -3.250  -0.619  C8    NM6  16  
NM6  N2    N2A   N  0  1  N  N  N   0.385  27.202  -13.840  -0.906  -1.498  -0.528  N2    NM6  17  
NM6  O6    O5B   O  0  1  N  N  N  -1.018  23.137  -10.317   5.145   0.640  -0.196  O6    NM6  18  
NM6  O5    O6    O  0  1  N  N  N  -0.725  25.187  -11.187   2.674  -0.803   0.080  O5    NM6  19  
NM6  O1    O1    O  0  1  N  Y  N   0.874  26.810  -11.091   1.598  -2.857  -0.185  O1    NM6  20  
NM6  H4    HAZ   H  0  1  N  N  N  -0.620  23.426  -13.078   1.494   1.151   1.493  H4    NM6  21  
NM6  HAQ   HAQ   H  0  1  N  N  N  -2.985  24.953  -15.541  -1.989   0.642  -1.248  HAQ   NM6  22  
NM6  HAT1  HAT1  H  0  0  N  N  N  -1.615  23.420  -16.849  -2.026   3.559  -0.355  HAT1  NM6  23  
NM6  HAT2  HAT2  H  0  0  N  N  N  -2.608  24.506  -17.879  -0.942   2.895  -1.601  HAT2  NM6  24  
NM6  HAT3  HAT3  H  0  0  N  N  N  -0.851  24.821  -17.675  -2.702   2.904  -1.866  HAT3  NM6  25  
NM6  H1    H1A   H  0  1  N  N  N  -1.027  27.090  -11.828   1.545  -1.325  -1.570  H1    NM6  26  
NM6  H2    HAU   H  0  1  N  N  N   0.946  25.289  -13.280   0.234  -1.038   1.173  H2    NM6  27  
NM6  HO1   HX0   H  0  1  N  Y  N   0.613  27.003  -10.198   2.386  -3.302  -0.526  HO1   NM6  28  
NM6  H3    H3A   H  0  1  N  N  N  -1.967  26.096  -13.713   0.207   0.813  -1.257  H3    NM6  29  
NM6  HN2   H2N   H  0  1  N  N  N  -0.095  28.023  -13.530  -1.285  -1.123  -1.339  HN2   NM6  30  
NM6  HAS1  HAS1  H  0  0  N  N  N  -3.564  28.041  -16.427  -4.499   1.449  -1.342  HAS1  NM6  31  
NM6  HAS2  HAS2  H  0  0  N  N  N  -3.990  26.651  -15.485  -5.325   1.284   0.112  HAS2  NM6  32  
NM6  H5    HBA   H  0  1  N  N  N  -2.694  25.254  -11.794   2.748   0.764  -1.264  H5    NM6  33  
NM6  H61   HBB1  H  0  1  N  N  N  -2.972  23.668  -10.175   3.988   2.273   0.317  H61   NM6  34  
NM6  H62   HBB2  H  0  1  N  N  N  -2.545  22.565  -11.526   4.015   0.948   1.506  H62   NM6  35  
NM6  HO6   HBC   H  0  1  N  Y  N  -1.120  22.390   -9.739   5.984   0.970   0.153  HO6   NM6  36  
NM6  H81   HBE1  H  0  1  N  N  N   2.335  28.467  -16.263  -3.561  -2.817  -0.210  H81   NM6  37  
NM6  H82   HBE2  H  0  1  N  N  N   0.654  29.002  -15.922  -2.618  -3.084  -1.696  H82   NM6  38  
NM6  H83   HBE3  H  0  1  N  N  N   1.955  29.304  -14.720  -2.633  -4.321  -0.416  H83   NM6  39  
NM6  HO4   H4    H  0  1  N  Y  N  -2.818  22.699  -13.185   2.289   3.141   0.439  HO4   NM6  40  
#   #
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
NM6  O4   C4    SING  N  N   1  
NM6  C3A  C3B   SING  N  N   2  
NM6  C3A  C3C   SING  N  N   3  
NM6  C3A  O3    SING  N  N   4  
NM6  C1   C2    SING  N  N   5  
NM6  C1   O5    SING  N  N   6  
NM6  C1   O1    SING  N  N   7  
NM6  C2   C3    SING  N  N   8  
NM6  C2   N2    SING  N  N   9  
NM6  C3C  N3A   SING  N  N  10  
NM6  C3C  O3B   DOUB  N  N  11  
NM6  C3   C4    SING  N  N  12  
NM6  C3   O3    SING  N  N  13  
NM6  C4   C5    SING  N  N  14  
NM6  O7   C7    DOUB  N  N  15  
NM6  C5   C6    SING  N  N  16  
NM6  C5   O5    SING  N  N  17  
NM6  C6   O6    SING  N  N  18  
NM6  C7   C8    SING  N  N  19  
NM6  C7   N2    SING  N  N  20  
NM6  C4   H4    SING  N  N  21  
NM6  C3A  HAQ   SING  N  N  22  
NM6  C3B  HAT1  SING  N  N  23  
NM6  C3B  HAT2  SING  N  N  24  
NM6  C3B  HAT3  SING  N  N  25  
NM6  C1   H1    SING  N  N  26  
NM6  C2   H2    SING  N  N  27  
NM6  O1   HO1   SING  N  N  28  
NM6  C3   H3    SING  N  N  29  
NM6  N2   HN2   SING  N  N  30  
NM6  N3A  HAS1  SING  N  N  31  
NM6  N3A  HAS2  SING  N  N  32  
NM6  C5   H5    SING  N  N  33  
NM6  C6   H61   SING  N  N  34  
NM6  C6   H62   SING  N  N  35  
NM6  O6   HO6   SING  N  N  36  
NM6  C8   H81   SING  N  N  37  
NM6  C8   H82   SING  N  N  38  
NM6  C8   H83   SING  N  N  39  
NM6  O4   HO4   SING  N  N  40  
#   #
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
NM6  SMILES            ACDLabs               12.01  "O=C(N)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C"  
NM6  InChI             InChI                 1.03   "InChI=1S/C11H20N2O7/c1-4(10(12)17)19-9-7(13-5(2)15)11(18)20-6(3-14)8(9)16/h4,6-9,11,14,16,18H,3H2,1-2H3,(H2,12,17)(H,13,15)/t4-,6-,7-,8-,9-,11-/m1/s1"  
NM6  InChIKey          InChI                 1.03   MLHXTMGNPGMLSD-YVNCZSHWSA-N  
NM6  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(N)=O"  
NM6  SMILES            CACTVS                3.385  "C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(N)=O"  
NM6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C[C@H](C(=O)N)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C"  
NM6  SMILES            "OpenEye OEToolkits"  1.7.6  "CC(C(=O)N)OC1C(C(OC(C1O)CO)O)NC(=O)C"  
#   #
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
NM6  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(acetylamino)-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranose"  
NM6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanamide"  
#
_pdbx_chem_comp_related.comp_id            NM6
_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  NM6  C1   NAG  C1   "Carbohydrate core"  
 2  NM6  C2   NAG  C2   "Carbohydrate core"  
 3  NM6  C7   NAG  C7   "Carbohydrate core"  
 4  NM6  C8   NAG  C8   "Carbohydrate core"  
 5  NM6  C3   NAG  C3   "Carbohydrate core"  
 6  NM6  C4   NAG  C4   "Carbohydrate core"  
 7  NM6  C5   NAG  C5   "Carbohydrate core"  
 8  NM6  C6   NAG  C6   "Carbohydrate core"  
 9  NM6  N2   NAG  N2   "Carbohydrate core"  
10  NM6  O1   NAG  O1   "Carbohydrate core"  
11  NM6  O3   NAG  O3   "Carbohydrate core"  
12  NM6  O4   NAG  O4   "Carbohydrate core"  
13  NM6  O6   NAG  O6   "Carbohydrate core"  
14  NM6  O5   NAG  O5   "Carbohydrate core"  
15  NM6  O7   NAG  O7   "Carbohydrate core"  
16  NM6  H1   NAG  H1   "Carbohydrate core"  
17  NM6  HN2  NAG  HN2  "Carbohydrate core"  
18  NM6  H3   NAG  H3   "Carbohydrate core"  
19  NM6  HO4  NAG  HO4  "Carbohydrate core"  
20  NM6  H2   NAG  H2   "Carbohydrate core"  
21  NM6  H4   NAG  H4   "Carbohydrate core"  
22  NM6  H5   NAG  H5   "Carbohydrate core"  
23  NM6  H61  NAG  H61  "Carbohydrate core"  
24  NM6  H62  NAG  H62  "Carbohydrate core"  
25  NM6  HO6  NAG  HO6  "Carbohydrate core"  
26  NM6  H81  NAG  H81  "Carbohydrate core"  
27  NM6  H82  NAG  H82  "Carbohydrate core"  
28  NM6  H83  NAG  H83  "Carbohydrate core"  
29  NM6  HO1  NAG  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
NM6  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
NM6  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
NM6  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
NM6  "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
NM6  "Create component"          2013-11-19  EBI   
NM6  "Initial release"           2014-07-23  RCSB  
NM6  "Other modification"        2014-07-24  EBI   
NM6  "Other modification"        2020-07-03  RCSB  
NM6  "Modify parent residue"     2020-07-17  RCSB  
NM6  "Modify name"               2020-07-17  RCSB  
NM6  "Modify synonyms"           2020-07-17  RCSB  
NM6  "Modify linking type"       2020-07-17  RCSB  
NM6  "Modify atom id"            2020-07-17  RCSB  
NM6  "Modify component atom id"  2020-07-17  RCSB  
NM6  "Modify leaving atom flag"  2020-07-17  RCSB  
##
