BioLiP

PDB

BioLiP

PDB CCD ID:

M3T

Number of entries in BioLiP:

Chemical formula:

C7 H8 S

InChI:

InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

InChIKey:

WRXOZRLZDJAYDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cccc(c1)S
ACDLabs 12.01	Sc1cc(ccc1)C
CACTVS 3.385	Cc1cccc(S)c1

Name:

3-methylbenzenethiol

ZINC:

ZINC000001574314

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).