BioLiP

PDB

BioLiP

PDB CCD ID:

A1H8C

Number of entries in BioLiP:

Chemical formula:

C22 H25 N11

InChI:

InChI=1S/C22H25N11/c1-2-31(8-7-23)18-6-5-17(9-19(18)32-13-25-26-14-32)28-20-10-21(29-16-3-4-16)33-22(30-20)15(11-24)12-27-33/h5-6,9-10,12-14,16,29H,2-4,7-8,23H2,1H3,(H,28,30)

InChIKey:

VVIQQTQLDDARAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CCN)c1ccc(cc1n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
CACTVS 3.385	CCN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1n5cnnc5

Name:

5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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).