BioLiP

PDB

BioLiP

PDB CCD ID:

YH3

Number of entries in BioLiP:

Chemical formula:

C14 H13 N5 O2 S

InChI:

InChI=1S/C14H13N5O2S/c1-7-3-2-4-8(5-7)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:

KDLSQBTYPBZMRM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cccc(c1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N
CACTVS 3.385	Cc1cccc(c1)C(=O)CSc2[nH]c3N=C(N)NC(=O)c3n2
ACDLabs 12.01	O=C(c1cccc(c1)C)CSc3nc2c(N=C(N)NC2=O)n3

Name:

2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one

ChEMBL:

CHEMBL3233208

ZINC:

ZINC000098209638

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).