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- ChemComp-LPA: LIPOIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: LPA
NameName: lipoic acid / Synonyms: 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid

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Chemical information

Composition
Formula: C8H14O2S2 / Number of atoms: 26 / Formula weight: 206.326 / Formal charge: 0
Others

1x2h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LPA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1X2H
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationSep 8, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)CCCCC1SSCC1
CACTVS 3.370OC(=O)CCCC[CH]1CCSS1
OpenEye OEToolkits 1.7.2C1CSSC1CCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)CCCC[C@@H]1CCSS1
OpenEye OEToolkits 1.7.2C1CSS[C@@H]1CCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

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InChIKey

InChI 1.03AGBQKNBQESQNJD-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3R)-1,2-dithiolan-3-yl]pentanoic acid
OpenEye OEToolkits 1.7.25-[(3R)-1,2-dithiolan-3-yl]pentanoic acid

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