BioLiP

PDB

BioLiP

PDB CCD ID:

IC3

Number of entries in BioLiP:

Chemical formula:

C11 H7 F3 N5 O2

InChI:

InChI=1S/C11H7F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2,(H,20,21)/q+1

InChIKey:

XSUKDZBLRKXERL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c2cc(c(n1ncc(C#N)c1N)cc2)[N+](=O)O
CACTVS 3.352	Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F
OpenEye OEToolkits 1.6.1	c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N

Name:

[2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium

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).