BioLiP

PDB

BioLiP

PDB CCD ID:

VZF

Number of entries in BioLiP:

Chemical formula:

C20 H28 N6 O4

InChI:

InChI=1S/C20H28N6O4/c1-13(2)26-18-16(22-20(26)29)17(21-12-14-4-6-15(30-3)7-5-14)23-19(24-18)25(8-10-27)9-11-28/h4-7,13,27-28H,8-12H2,1-3H3,(H,22,29)(H,21,23,24)

InChIKey:

PNROCVKVRSRTPH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)N1c2c(c(nc(n2)N(CCO)CCO)NCc3ccc(cc3)OC)NC1=O
CACTVS 3.385	COc1ccc(CNc2nc(nc3N(C(C)C)C(=O)Nc23)N(CCO)CCO)cc1

Name:

2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one

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).