BioLiP

PDB

BioLiP

PDB CCD ID:

9WI

Number of entries in BioLiP:

Chemical formula:

C22 H17 N7

InChI:

InChI=1S/C22H17N7/c1-14-9-19-10-17(12-24)13-29(19)15(2)21(14)27-20-7-8-25-22(28-20)26-18-5-3-16(11-23)4-6-18/h3-10,13H,1-2H3,(H2,25,26,27,28)

InChIKey:

GMFRQOLPQYTHQH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)n2cc(cc2cc1C)C#N
CACTVS 3.385	Cc1cc2cc(cn2c(C)c1Nc3ccnc(Nc4ccc(cc4)C#N)n3)C#N
OpenEye OEToolkits 2.0.7	Cc1cc2cc(cn2c(c1Nc3ccnc(n3)Nc4ccc(cc4)C#N)C)C#N

Name:

(4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-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).