BioLiP

PDB

BioLiP

PDB CCD ID:

LCQ

Number of entries in BioLiP:

Chemical formula:

C12 H8 N6

InChI:

InChI=1S/C12H8N6/c13-6-9-10-11(15-7-14-10)18-12(17-9)16-8-4-2-1-3-5-8/h1-5,7H,(H2,14,15,16,17,18)

InChIKey:

CVPBLNRTHSCHMF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Nc2nc(c3c(n2)[nH]cn3)C#N

Name:

2-phenylazanyl-9~{H}-purine-6-carbonitrile

ChEMBL:

CHEMBL4755796

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).