BioLiP

PDB

BioLiP

PDB CCD ID:

T4W

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 O S2

InChI:

InChI=1S/C16H14N2OS2/c17-11-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16(19)18-9-10-20/h1-8,20H,9-10H2,(H,18,19)

InChIKey:

WBGJMSQTNYMXAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	SCCNC(=O)c1ccccc1Sc2ccccc2C#N
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCS

Name:

2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide

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).