BioLiP

PDB

BioLiP

PDB CCD ID:

IKD

Number of entries in BioLiP:

Chemical formula:

C19 H21 N7

InChI:

InChI=1S/C19H21N7/c1-19(2,3)15-12-17(26-25-15)23-16-9-11-21-18(24-16)22-14-6-4-13(5-7-14)8-10-20/h4-7,9,11-12H,8H2,1-3H3,(H3,21,22,23,24,25,26)

InChIKey:

HXSSLURGSSMMAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N)cc3)n2
OpenEye OEToolkits 2.0.7	CC(C)(C)c1cc([nH]n1)Nc2ccnc(n2)Nc3ccc(cc3)CC#N

Name:

2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile

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).