BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3L

Number of entries in BioLiP:

Chemical formula:

C17 H20 N6 O4

InChI:

InChI=1S/C17H20N6O4/c1-5-22-14-13(15(24)23(6-2)17(22)25)18-16(19-14)21-20-10-7-8-11(26-3)12(9-10)27-4/h7-9H,5-6H2,1-4H3,(H,18,19)/b21-20+

InChIKey:

TYEZEUMXOIFILL-QZQOTICOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)N(CC)c2nc([nH]c2C1=O)N=Nc3ccc(OC)c(OC)c3
OpenEye OEToolkits 2.0.7	CCN1c2c([nH]c(n2)N=Nc3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC
OpenEye OEToolkits 2.0.7	CCN1c2c([nH]c(n2)/N=N/c3ccc(c(c3)OC)OC)C(=O)N(C1=O)CC

Name:

8-[(~{E})-(3,4-dimethoxyphenyl)diazenyl]-1,3-diethyl-7~{H}-purine-2,6-dione;
ASPARTATE SEMIALDEHYDE

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).