BioLiP

PDB

BioLiP

PDB CCD ID:

YH5

Number of entries in BioLiP:

Chemical formula:

C14 H13 N5 O3 S

InChI:

InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)

InChIKey:

SQNJCPSJSYBCFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2
ACDLabs 12.01	C3(c2nc(SCC(=O)c1ccc(cc1)OC)nc2N=C(N3)N)=O
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N

Name:

2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one

ChEMBL:

CHEMBL3233207

ZINC:

ZINC000005639805

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).