Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

OX2 : Summary

Code

OX2

One-letter code

X

Molecule name

(1R)-1,5-anhydro-1-(5-methyl-1,3,4-oxadiazol-2-yl)-D-glucitol

Synonyms

2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-1,5-anhydro-1-(5-methyl-1,3,4-oxadiazol-2-yl)-D-glucitol
OpenEye OEToolkits 1.5.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol

Formula

C9 H14 N2 O6

Formal charge

0

Molecular weight

246.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(O)C(O)C(OC1CO)c2nnc(o2)C
SMILES CACTVS 3.341 Cc1oc(nn1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 Cc1nnc(o1)C2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.341 Cc1oc(nn1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1nnc(o1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1

IUPAC InChI key

HCSFWJQLIPWUFZ-JAJWTYFOSA-N
OX2

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-05

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned