BioLiP

PDB

BioLiP

PDB CCD ID:

JCR

Number of entries in BioLiP:

Chemical formula:

C22 H20 N6 O2

InChI:

InChI=1S/C22H20N6O2/c1-2-27-20-19(21(29)26-22(27)30)28(13-14-8-4-3-5-9-14)18(25-20)12-17-23-15-10-6-7-11-16(15)24-17/h3-11H,2,12-13H2,1H3,(H,23,24)(H,26,29,30)

InChIKey:

KRRLVHYAVVYHJV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc12
OpenEye OEToolkits 2.0.7	CCN1c2c(n(c(n2)Cc3[nH]c4ccccc4n3)Cc5ccccc5)C(=O)NC1=O

Name:

8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione

ChEMBL:

CHEMBL5169479

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).