data_96O
#

_chem_comp.id                                   96O
_chem_comp.name                                 "(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C10 H17 N3 O6"
_chem_comp.mon_nstd_parent_comp_id              MAN
_chem_comp.pdbx_synonyms                        
;(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannoside; (1-methyl-1H-1,2,3-triazol-4-yl)methyl D-mannoside;
(1-methyl-1H-1,2,3-triazol-4-yl)methyl mannoside
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-01-25
_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                       275.258
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    96O
_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       5Z5L
_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  96O  "(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannoside"  PDB  ?  
2  96O  "(1-methyl-1H-1,2,3-triazol-4-yl)methyl D-mannoside"        PDB  ?  
3  96O  "(1-methyl-1H-1,2,3-triazol-4-yl)methyl mannoside"          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
96O  C4   C13  C  0  1  N  N  S  25.980  33.989   -8.374   2.605  -0.078   0.877  C4   96O   1  
96O  C5   C15  C  0  1  N  N  R  26.102  35.450   -8.847   1.684   1.048   0.400  C5   96O   2  
96O  C01  C01  C  0  1  N  N  N  33.822  36.174   -6.992  -4.930  -1.316   1.638  C01  96O   3  
96O  N02  N02  N  0  1  Y  N  N  32.435  36.575   -7.213  -4.206  -0.519   0.644  N02  96O   4  
96O  N03  N03  N  0  1  Y  N  N  31.896  37.060   -8.369  -4.700   0.443  -0.055  N03  96O   5  
96O  N04  N04  N  0  1  Y  N  N  30.561  37.299   -8.158  -3.799   0.933  -0.832  N04  96O   6  
96O  C05  C05  C  0  1  Y  N  N  30.283  36.979   -6.902  -2.654   0.269  -0.642  C05  96O   7  
96O  C06  C06  C  0  1  N  N  N  28.910  37.089   -6.228  -1.343   0.513  -1.343  C06  96O   8  
96O  O1   O07  O  0  1  N  N  N  28.030  36.315   -6.983  -0.364  -0.408  -0.857  O1   96O   9  
96O  C1   C08  C  0  1  N  N  S  26.702  36.215   -6.598   0.923  -0.261  -1.460  C1   96O  10  
96O  C2   C09  C  0  1  N  N  S  26.468  34.796   -6.044   1.813  -1.439  -1.058  C2   96O  11  
96O  O2   O10  O  0  1  N  N  N  25.151  34.684   -5.520   3.083  -1.321  -1.703  O2   96O  12  
96O  C3   C11  C  0  1  N  N  S  26.674  33.747   -7.096   2.008  -1.426   0.461  C3   96O  13  
96O  O3   O12  O  0  1  N  N  N  26.229  32.475   -6.568   2.898  -2.479   0.838  O3   96O  14  
96O  O4   O14  O  0  1  N  N  N  26.621  33.154   -9.355   2.725  -0.028   2.300  O4   96O  15  
96O  C6   C16  C  0  1  N  N  N  25.189  35.673   -9.977   2.303   2.400   0.759  C6   96O  16  
96O  O6   O17  O  0  1  N  N  N  23.948  36.041   -9.469   1.391   3.447   0.419  O6   96O  17  
96O  O5   O18  O  0  1  N  N  N  25.828  36.466   -7.769   1.520   0.960  -1.017  O5   96O  18  
96O  C19  C19  C  0  1  Y  N  N  31.461  36.519   -6.313  -2.904  -0.662   0.308  C19  96O  19  
96O  H4   H1   H  0  1  N  N  N  24.916  33.728   -8.280   3.589   0.040   0.424  H4   96O  20  
96O  H5   H2   H  0  1  N  N  N  27.133  35.599   -9.199   0.712   0.953   0.885  H5   96O  21  
96O  H3A  H3   H  0  1  N  N  N  34.398  36.320   -7.917  -4.846  -0.841   2.615  H3A  96O  22  
96O  H4A  H4   H  0  1  N  N  N  34.257  36.786   -6.189  -5.980  -1.383   1.355  H4A  96O  23  
96O  H5A  H5   H  0  1  N  N  N  33.855  35.113   -6.703  -4.501  -2.317   1.683  H5A  96O  24  
96O  H6   H6   H  0  1  N  N  N  28.577  38.137   -6.215  -1.473   0.372  -2.416  H6   96O  25  
96O  H7   H7   H  0  1  N  N  N  28.962  36.708   -5.198  -1.011   1.533  -1.148  H7   96O  26  
96O  H1   H8   H  0  1  N  N  N  26.470  36.943   -5.807   0.816  -0.240  -2.545  H1   96O  27  
96O  H2   H9   H  0  1  N  N  N  27.197  34.625   -5.238   1.338  -2.373  -1.357  H2   96O  28  
96O  HO2  H10  H  0  1  N  Y  N  25.018  35.347   -4.853   3.034  -1.317  -2.669  HO2  96O  29  
96O  H3   H11  H  0  1  N  N  N  27.753  33.682   -7.299   1.046  -1.567   0.955  H3   96O  30  
96O  HO3  H12  H  0  1  N  Y  N  26.667  32.303   -5.743   2.582  -3.363   0.605  HO3  96O  31  
96O  HO4  H13  H  0  1  N  Y  N  26.560  32.245   -9.086   3.293  -0.717   2.672  HO4  96O  32  
96O  H61  H14  H  0  1  N  N  N  25.091  34.748  -10.564   2.511   2.432   1.828  H61  96O  33  
96O  H62  H15  H  0  1  N  N  N  25.581  36.475  -10.619   3.232   2.533   0.204  H62  96O  34  
96O  HO6  H16  H  0  1  N  Y  N  23.343  36.190  -10.186   1.719   4.334   0.619  HO6  96O  35  
96O  H17  H17  H  0  1  N  N  N  31.563  36.175   -5.294  -2.204  -1.378   0.715  H17  96O  36  
#   #
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
96O  C6   O6   SING  N  N   1  
96O  C6   C5   SING  N  N   2  
96O  O4   C4   SING  N  N   3  
96O  C5   C4   SING  N  N   4  
96O  C5   O5   SING  N  N   5  
96O  C4   C3   SING  N  N   6  
96O  N03  N04  DOUB  Y  N   7  
96O  N03  N02  SING  Y  N   8  
96O  N04  C05  SING  Y  N   9  
96O  O5   C1   SING  N  N  10  
96O  N02  C01  SING  N  N  11  
96O  N02  C19  SING  Y  N  12  
96O  C3   O3   SING  N  N  13  
96O  C3   C2   SING  N  N  14  
96O  O1   C1   SING  N  N  15  
96O  O1   C06  SING  N  N  16  
96O  C05  C19  DOUB  Y  N  17  
96O  C05  C06  SING  N  N  18  
96O  C1   C2   SING  N  N  19  
96O  C2   O2   SING  N  N  20  
96O  C4   H4   SING  N  N  21  
96O  C5   H5   SING  N  N  22  
96O  C01  H3A  SING  N  N  23  
96O  C01  H4A  SING  N  N  24  
96O  C01  H5A  SING  N  N  25  
96O  C06  H6   SING  N  N  26  
96O  C06  H7   SING  N  N  27  
96O  C1   H1   SING  N  N  28  
96O  C2   H2   SING  N  N  29  
96O  O2   HO2  SING  N  N  30  
96O  C3   H3   SING  N  N  31  
96O  O3   HO3  SING  N  N  32  
96O  O4   HO4  SING  N  N  33  
96O  C6   H61  SING  N  N  34  
96O  C6   H62  SING  N  N  35  
96O  O6   HO6  SING  N  N  36  
96O  C19  H17  SING  N  N  37  
#   #
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
96O  SMILES            ACDLabs               12.01  "C2(C(C(C(OCc1nnn(C)c1)OC2CO)O)O)O"  
96O  InChI             InChI                 1.03   "InChI=1S/C10H17N3O6/c1-13-2-5(11-12-13)4-18-10-9(17)8(16)7(15)6(3-14)19-10/h2,6-10,14-17H,3-4H2,1H3/t6-,7-,8+,9+,10+/m1/s1"  
96O  InChIKey          InChI                 1.03   GTGCGDYGALMCDQ-ZJDVBMNYSA-N  
96O  SMILES_CANONICAL  CACTVS                3.385  "Cn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1"  
96O  SMILES            CACTVS                3.385  "Cn1cc(CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)nn1"  
96O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cn1cc(nn1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"  
96O  SMILES            "OpenEye OEToolkits"  2.0.6  "Cn1cc(nn1)COC2C(C(C(C(O2)CO)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
96O  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside"  
96O  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1-methyl-1,2,3-triazol-4-yl)methoxy]oxane-3,4,5-triol"  
#
_pdbx_chem_comp_related.comp_id            96O
_pdbx_chem_comp_related.related_comp_id    MAN
_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  96O  C1   MAN  C1   "Carbohydrate core"  
 2  96O  C2   MAN  C2   "Carbohydrate core"  
 3  96O  C3   MAN  C3   "Carbohydrate core"  
 4  96O  C4   MAN  C4   "Carbohydrate core"  
 5  96O  C5   MAN  C5   "Carbohydrate core"  
 6  96O  C6   MAN  C6   "Carbohydrate core"  
 7  96O  O1   MAN  O1   "Carbohydrate core"  
 8  96O  O2   MAN  O2   "Carbohydrate core"  
 9  96O  O3   MAN  O3   "Carbohydrate core"  
10  96O  O4   MAN  O4   "Carbohydrate core"  
11  96O  O6   MAN  O6   "Carbohydrate core"  
12  96O  O5   MAN  O5   "Carbohydrate core"  
13  96O  H4   MAN  H4   "Carbohydrate core"  
14  96O  HO2  MAN  HO2  "Carbohydrate core"  
15  96O  H3   MAN  H3   "Carbohydrate core"  
16  96O  HO3  MAN  HO3  "Carbohydrate core"  
17  96O  HO4  MAN  HO4  "Carbohydrate core"  
18  96O  H61  MAN  H61  "Carbohydrate core"  
19  96O  H62  MAN  H62  "Carbohydrate core"  
20  96O  HO6  MAN  HO6  "Carbohydrate core"  
21  96O  H5   MAN  H5   "Carbohydrate core"  
22  96O  H1   MAN  H1   "Carbohydrate core"  
23  96O  H2   MAN  H2   "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
96O  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
96O  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
96O  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
96O  "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
96O  "Create component"          2018-01-25  PDBJ  
96O  "Initial release"           2019-04-10  RCSB  
96O  "Other modification"        2020-07-03  RCSB  
96O  "Modify parent residue"     2020-07-17  RCSB  
96O  "Modify synonyms"           2020-07-17  RCSB  
96O  "Modify internal type"      2020-07-17  RCSB  
96O  "Modify linking type"       2020-07-17  RCSB  
96O  "Modify atom id"            2020-07-17  RCSB  
96O  "Modify component atom id"  2020-07-17  RCSB  
96O  "Modify leaving atom flag"  2020-07-17  RCSB  
##
