BioLiP

PDB

BioLiP

PDB CCD ID:

T4Q

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O S2

InChI:

InChI=1S/C17H16N2OS2/c18-12-13-6-1-3-8-15(13)22-16-9-4-2-7-14(16)17(20)19-10-5-11-21/h1-4,6-9,21H,5,10-11H2,(H,19,20)

InChIKey:

GHSJGVJIDUIVOP-UHFFFAOYSA-N

SMILES:

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

Name:

2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)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).