BioLiP

PDB

BioLiP

PDB CCD ID:

YH4

Number of entries in BioLiP:

Chemical formula:

C14 H13 N5 O2 S

InChI:

InChI=1S/C14H13N5O2S/c1-7-4-2-3-5-8(7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)

InChIKey:

YXZULINHSYINAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1ccccc1C)CSc3nc2N=C(N)NC(=O)c2n3
OpenEye OEToolkits 1.7.6	Cc1ccccc1C(=O)CSc2[nH]c3c(n2)N=C(NC3=O)N
CACTVS 3.385	Cc1ccccc1C(=O)CSc2[nH]c3C(=O)NC(=Nc3n2)N

Name:

2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one

ChEMBL:

CHEMBL3233209

ZINC:

ZINC000098209639

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).