BioLiP

PDB

BioLiP

PDB CCD ID:

VCL

Number of entries in BioLiP:

Chemical formula:

C14 H17 Cl N4 S

InChI:

InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)

InChIKey:

UCAIEVHKDLMIFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN=C(N)SCCCc2c[nH]cn2)Cl
OpenEye OEToolkits 2.0.7	c1cc(ccc1C/N=C(/N)\SCCCc2c[nH]cn2)Cl
CACTVS 3.385	NC(SCCCc1c[nH]cn1)=NCc2ccc(Cl)cc2

Name:

3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate;
Clobenpropit

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).