BioLiP

PDB

BioLiP

PDB CCD ID:

YVI

Number of entries in BioLiP:

Chemical formula:

C8 H16 O2 S

InChI:

InChI=1S/C8H16O2S/c1-2-7(11)5-3-4-6-8(9)10/h7,11H,2-6H2,1H3,(H,9,10)/t7-/m0/s1

InChIKey:

LABZAONVGARYLS-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@H](S)CCCCC(O)=O
CACTVS 3.385	CC[CH](S)CCCCC(O)=O
OpenEye OEToolkits 2.0.7	CCC(CCCCC(=O)O)S
OpenEye OEToolkits 2.0.7	CC[C@@H](CCCCC(=O)O)S
ACDLabs 12.01	OC(=O)CCCCC(S)CC

Name:

6-THIOOCTANOIC ACID;
6-sulfanyloctanoic acid

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).