BioLiP

PDB

BioLiP

PDB CCD ID:

QRL

Number of entries in BioLiP:

Chemical formula:

C7 H14 O S

InChI:

InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

InChIKey:

AKGAHYLJHAOPKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385 OpenEye OEToolkits 1.7.6	CCCCCC(=O)SC

Name:

S-methyl hexanethioate

ZINC:

ZINC000001841229

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).