SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

0

Chemical formula:

C14 H12 F3 N3 S

InChI:

InChI=1S/C14H12F3N3S/c1-9-5-6-18-12(7-9)20-13(21)19-11-4-2-3-10(8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21)

InChIKey:

FSUJUFLZGYFLEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccnc(c1)NC(=S)Nc2cccc(c2)C(F)(F)F
CACTVS 3.385	Cc1ccnc(NC(=S)Nc2cccc(c2)C(F)(F)F)c1

Name:

1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea;
CHEMBL2134995

ChEMBL:

ZINC:

ZINC000000383396

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).