BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3I

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O4

InChI:

InChI=1S/C18H20N4O4/c1-4-21-16-15(17(25)22(5-2)18(21)26)20(3)14(19-16)9-7-11-6-8-12(23)13(24)10-11/h6-10,23-24H,4-5H2,1-3H3/b9-7+

InChIKey:

GFRYELUTTBEJFS-VQHVLOKHSA-N

SMILES:

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

Name:

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

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).