BioLiP

PDB

BioLiP

PDB CCD ID:

XRV

Number of entries in BioLiP:

Chemical formula:

C15 H12 F N7

InChI:

InChI=1S/C15H12FN7/c16-11-1-3-12(4-2-11)23-8-9(7-18-23)5-10-6-13(17)19-15-14(10)20-22-21-15/h1-4,6-8H,5H2,(H3,17,19,20,21,22)

InChIKey:

JHOLDMZREIBHGM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1n2cc(cn2)Cc3cc(nc4c3[nH]nn4)N)F
ACDLabs 12.01	c1(ccc(cc1)n2cc(cn2)Cc3cc(nc4c3nnn4)N)F
CACTVS 3.385	Nc1cc(Cc2cnn(c2)c3ccc(F)cc3)c4[nH]nnc4n1

Name:

7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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).