BioLiP

PDB

BioLiP

PDB CCD ID:

TLD

Number of entries in BioLiP:

Chemical formula:

C7 H8 S2

InChI:

InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

InChIKey:

NIAAGQAEVGMHPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(c(c1)S)S
CACTVS 3.341	Cc1ccc(S)c(S)c1
ACDLabs 10.04	Sc1ccc(cc1S)C

Name:

4-methylbenzene-1,2-dithiol;
Toluene-3,4-dithiol

ZINC:

ZINC000000391963

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).