Chemical Components in the PDB

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X9X : Summary

Code

X9X

One-letter code

X

Molecule name

D-allitol

Systematic names

ProgramVersionName
ACDLabs 12.01 D-allitol
OpenEye OEToolkits 1.9.2 (2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol

Formula

C6 H14 O6

Formal charge

0

Molecular weight

182.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C(O)CO)C(O)C(O)CO
SMILES CACTVS 3.385 OC[CH](O)[CH](O)[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 1.9.2 C(C(C(C(C(CO)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.9.2 C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+

IUPAC InChI key

FBPFZTCFMRRESA-FBXFSONDSA-N
X9X

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-30

Last modified at

2014-11-07

Status

Released

Obsoleted

Not Assigned