BioLiP

PDB

BioLiP

PDB CCD ID:

A1CVA

Number of entries in BioLiP:

Chemical formula:

C8 H8 F3 N3 S

InChI:

InChI=1S/C8H8F3N3S/c9-8(10,11)5-2-1-3-6(4-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)

InChIKey:

KDDAUQBQXBHUPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	S=C(Nc1cc(ccc1)C(F)(F)F)NN
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)NC(=S)NN)C(F)(F)F
CACTVS 3.385	NNC(=S)Nc1cccc(c1)C(F)(F)F

Name:

N-[3-(trifluoromethyl)phenyl]hydrazinecarbothioamide

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).