Chemical Components in the PDB

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96O : Summary

Code

96O

One-letter code

X

Molecule name

(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 (1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside
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

Formula

C10 H17 N3 O6

Formal charge

0

Molecular weight

275.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(C(C(C(OCc1nnn(C)c1)OC2CO)O)O)O
SMILES CACTVS 3.385 Cn1cc(CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)nn1
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(nn1)COC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.385 Cn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(nn1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

IUPAC InChI

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

IUPAC InChI key

GTGCGDYGALMCDQ-ZJDVBMNYSA-N
96O

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-25

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned