BioLiP

PDB

BioLiP

PDB CCD ID:

IVW

Number of entries in BioLiP:

Chemical formula:

C23 H20 N6 O2

InChI:

InChI=1S/C23H20N6O2/c30-22-20-21(29(15-10-11-15)23(31)27-22)26-19(28(20)13-14-6-2-1-3-7-14)12-18-24-16-8-4-5-9-17(16)25-18/h1-9,15H,10-13H2,(H,24,25)(H,27,30,31)

InChIKey:

GLUWCNQLKSIYKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Cn2c(nc3c2C(=O)NC(=O)N3C4CC4)Cc5[nH]c6ccccc6n5
CACTVS 3.385	O=C1NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc2N1C6CC6

Name:

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

ChEMBL:

CHEMBL5173528

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).