BioLiP

PDB

BioLiP

PDB CCD ID:

LPA

Number of entries in BioLiP:

Chemical formula:

C8 H14 O2 S2

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

InChIKey:

AGBQKNBQESQNJD-SSDOTTSWSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL134342

DrugBank:

DB00166

ZINC:

ZINC000001544807

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).