BioLiP

PDB

BioLiP

PDB CCD ID:

EBD

Number of entries in BioLiP:

Chemical formula:

C19 H19 N7

InChI:

InChI=1S/C19H19N7/c1-12-11-21-19(22-15-6-2-13(3-7-15)8-9-20)24-18(12)23-17-10-16(25-26-17)14-4-5-14/h2-3,6-7,10-11,14H,4-5,8H2,1H3,(H3,21,22,23,24,25,26)

InChIKey:

IGDWIVFULVHAOF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cnc(nc1Nc2cc([nH]n2)C3CC3)Nc4ccc(cc4)CC#N
CACTVS 3.352	Cc1cnc(Nc2ccc(CC#N)cc2)nc1Nc3cc([nH]n3)C4CC4

Name:

[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl}amino)phenyl]acetonitrile

ZINC:

ZINC000044460275

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).