BioLiP

PDB

BioLiP

PDB CCD ID:

YSI

Number of entries in BioLiP:

Chemical formula:

C20 H24 N8

InChI:

InChI=1S/C20H24N8/c1-14-9-22-20(25-17-11-23-27(2)13-17)26-19(14)16-10-24-28(12-16)18(7-8-21)15-5-3-4-6-15/h9-13,15,18H,3-7H2,1-2H3,(H,22,25,26)/t18-/m1/s1

InChIKey:

FEQOESZUGZISHK-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[C@H](CC#N)C4CCCC4)cn1
CACTVS 3.385	Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[CH](CC#N)C4CCCC4)cn1
OpenEye OEToolkits 2.0.7	Cc1cnc(nc1c2cnn(c2)[C@H](CC#N)C3CCCC3)Nc4cnn(c4)C
OpenEye OEToolkits 2.0.7	Cc1cnc(nc1c2cnn(c2)C(CC#N)C3CCCC3)Nc4cnn(c4)C
ACDLabs 12.01	Cn1cc(cn1)Nc1ncc(C)c(n1)c1cn(nc1)C(CC#N)C1CCCC1

Name:

(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile

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).