Chemical Components in the PDB

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ASO : Summary

Code

ASO

One-letter code

X

Molecule name

1,5-anhydro-D-glucitol

Synonyms

1,5-ANHYDROSORBITOL

Systematic names

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

Formula

C6 H12 O5

Formal charge

0

Molecular weight

164.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(OCC(O)C1O)CO
SMILES CACTVS 3.341 OC[CH]1OC[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C(O1)CO)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

IUPAC InChI

InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1

IUPAC InChI key

MPCAJMNYNOGXPB-SLPGGIOYSA-N
ASO

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned