BioLiP

PDB

BioLiP

PDB CCD ID:

UWP

Number of entries in BioLiP:

Chemical formula:

C20 H18 F3 N9

InChI:

InChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3

InChIKey:

CVWIGSVNTPFWIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)C5(CC#N)CN(CC(F)(F)F)C5
ACDLabs 12.01	n15c(c(nc(c1)c2cnn(C)c2)c3cn(nc3)C4(CN(C4)CC(F)(F)F)CC#N)ccn5
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CN(C5)CC(F)(F)F)CC#N

Name:

[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

ChEMBL:

CHEMBL4778704

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).