BioLiP

PDB

BioLiP

PDB CCD ID:

A1CWE

Number of entries in BioLiP:

Chemical formula:

C9 H10 F2 N2 S

InChI:

InChI=1S/C9H10F2N2S/c1-13(2)9(14)12-8-4-3-6(10)5-7(8)11/h3-5H,1-2H3,(H,12,14)

InChIKey:

PSWHKZXMZXDARK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN(C)C(=S)Nc1ccc(cc1F)F
ACDLabs 14.52	S=C(Nc1ccc(F)cc1F)N(C)C
CACTVS 3.385	CN(C)C(=S)Nc1ccc(F)cc1F

Name:

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

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).