Chemical Components in the PDB

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LPA : Summary

Code

LPA

One-letter code

X

Molecule name

LIPOIC ACID

Synonyms

5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid
OpenEye OEToolkits 1.7.2 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid

Formula

C8 H14 O2 S2

Formal charge

0

Molecular weight

206.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCC1SSCC1
SMILES CACTVS 3.370 OC(=O)CCCC[CH]1CCSS1
SMILES OpenEye OEToolkits 1.7.2 C1CSSC1CCCCC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CCCC[C@@H]1CCSS1
Canonical SMILES OpenEye OEToolkits 1.7.2 C1CSS[C@@H]1CCCCC(=O)O

IUPAC InChI

InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

IUPAC InChI key

AGBQKNBQESQNJD-SSDOTTSWSA-N
LPA

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

1999-07-08

Last modified at

2011-09-08

Status

Released

Obsoleted

Not Assigned