BioLiP

PDB

BioLiP

PDB CCD ID:

UWM

Number of entries in BioLiP:

Chemical formula:

C20 H17 N9

InChI:

InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-

InChIKey:

XPLZTJWZDBFWDE-OYOVHJISSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C]5(CC#N)C[CH](C5)C#N
CACTVS 3.385	Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C@@]5(CC#N)C[C@@H](C5)C#N
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N
ACDLabs 12.01	n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C

Name:

trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile

ChEMBL:

CHEMBL4459585

DrugBank:

DB18709

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).