BioLiP

PDB

BioLiP

PDB CCD ID:

A1AYD

Number of entries in BioLiP:

Chemical formula:

C8 H8 F2 N2 S

InChI:

InChI=1S/C8H8F2N2S/c1-11-8(13)12-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H2,11,12,13)

InChIKey:

KZSZGGVUSFIQIN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	S=C(Nc1ccc(F)cc1F)NC
CACTVS 3.385	CNC(=S)Nc1ccc(F)cc1F
OpenEye OEToolkits 2.0.7	CNC(=S)Nc1ccc(cc1F)F

Name:

N-(2,4-difluorophenyl)-N'-methylthiourea

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).