BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3J

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O4

InChI:

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

InChIKey:

IZFYJVITWLNDJA-CSKARUKUSA-N

SMILES:

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

Name:

8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7~{H}-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).