BioLiP

PDB

BioLiP

PDB CCD ID:

A1AYM

Number of entries in BioLiP:

Chemical formula:

C7 H6 Cl F N2 S

InChI:

InChI=1S/C7H6ClFN2S/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12)

InChIKey:

OVJVZVPEMXLKOE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1NC(=S)N)Cl)F
ACDLabs 12.01	Fc1ccc(NC(N)=S)cc1Cl
CACTVS 3.385	NC(=S)Nc1ccc(F)c(Cl)c1

Name:

N-(3-chloro-4-fluorophenyl)thiourea

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).