BioLiP

PDB

BioLiP

PDB CCD ID:

XWH

Number of entries in BioLiP:

Chemical formula:

C9 H6 F3 N3

InChI:

InChI=1S/C9H6F3N3/c10-9(11,12)8-5-7(14-15-8)6-1-3-13-4-2-6/h1-5H,(H,14,15)

InChIKey:

NBMPNCPZAYFDRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cc([nH]n1)c2ccncc2
ACDLabs 12.01	FC(F)(F)c1cc([NH]n1)c1ccncc1
OpenEye OEToolkits 2.0.7	c1cnccc1c2cc(n[nH]2)C(F)(F)F

Name:

4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyridine

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).