BioLiP

PDB

BioLiP

PDB CCD ID:

IET

Number of entries in BioLiP:

Chemical formula:

C16 H12 Cl2 N4 S

InChI:

InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)

InChIKey:

NWKJBFSBEAMDBE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl
ACDLabs 10.04	Clc1cccc(Cl)c1CC(=[N@H])NC(=S)Nc2ccc(C#N)cc2

Name:

1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA

ChEMBL:

CHEMBL303457

DrugBank:

DB07961

ZINC:

ZINC000018430815

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).