BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3H

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O4

InChI:

InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-14(27-4)13(24)11-12/h7-11,24H,5-6H2,1-4H3/b10-8+

InChIKey:

NQIVNUMNTIZJFG-CSKARUKUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(O)c3)n(C)c2C1=O
OpenEye OEToolkits 2.0.7	CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)O)OC)C)C(=O)N(C1=O)CC
OpenEye OEToolkits 2.0.7	CCN1c2c(n(c(n2)C=Cc3ccc(c(c3)O)OC)C)C(=O)N(C1=O)CC
CACTVS 3.385	CCN1C(=O)N(CC)c2nc(/C=C/c3ccc(OC)c(O)c3)n(C)c2C1=O

Name:

1,3-diethyl-8-[(~{E})-2-(4-methoxy-3-oxidanyl-phenyl)ethenyl]-7-methyl-purine-2,6-dione

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).