BioLiP

PDB

BioLiP

PDB CCD ID:

ZVK

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 S

InChI:

InChI=1S/C12H18N2S/c1-4-10-6-8-11(9-7-10)14-12(13-3)15-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)

InChIKey:

ZUMALHSBJIUQMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCSC(NC)=Nc1ccc(CC)cc1
ACDLabs 12.01	CNC(/SCC)=N/c1ccc(cc1)CC
OpenEye OEToolkits 2.0.7	CCc1ccc(cc1)N=C(NC)SCC
OpenEye OEToolkits 2.0.7	CCc1ccc(cc1)/N=C(/NC)\SCC

Name:

ethyl N'-(4-ethylphenyl)-N-methylcarbamimidothioate

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).