BioLiP

PDB

BioLiP

PDB CCD ID:

1ZW

Number of entries in BioLiP:

Chemical formula:

C9 H8 N2 S

InChI:

InChI=1S/C9H8N2S/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4,7H,6H2,(H,11,12)

InChIKey:

YVOLFTYAZWTPDD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1CNC=S)C#N
CACTVS 3.385	S=CNCc1ccc(cc1)C#N
ACDLabs 12.01	N#Cc1ccc(cc1)CNC=S

Name:

N-[(4-cyanophenyl)methyl]methanethioamide

ZINC:

ZINC000098208069

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).