Chemical Components in the PDB

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RED : Summary

Code

RED

One-letter code

X

Molecule name

DIHYDROLIPOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R)-6,8-disulfanyloctanoic acid
OpenEye OEToolkits 1.5.0 (6R)-6,8-bis-sulfanyloctanoic acid

Formula

C8 H16 O2 S2

Formal charge

0

Molecular weight

208.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCC(S)CCS
SMILES CACTVS 3.341 OC(=O)CCCC[CH](S)CCS
SMILES OpenEye OEToolkits 1.5.0 C(CCC(=O)O)CC(CCS)S
Canonical SMILES CACTVS 3.341 OC(=O)CCCC[C@@H](S)CCS
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCC(=O)O)C[C@H](CCS)S

IUPAC InChI

InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1

IUPAC InChI key

IZFHEQBZOYJLPK-SSDOTTSWSA-N
RED

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned