BioLiP

PDB

BioLiP

PDB CCD ID:

YXK

Number of entries in BioLiP:

Chemical formula:

C7 H6 F3 N3

InChI:

InChI=1S/C7H6F3N3/c8-7(9,10)5-13-4-3-12-6(13)1-2-11/h3-4H,1,5H2

InChIKey:

WWHCIFNAXSSZJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	FC(F)(F)Cn1ccnc1CC#N
OpenEye OEToolkits 2.0.7	c1cn(c(n1)CC#N)CC(F)(F)F

Name:

[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile

ZINC:

ZINC000057218564

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).