BioLiP

PDB

BioLiP

PDB CCD ID:

YH1

Number of entries in BioLiP:

Chemical formula:

C13 H11 N5 O2 S

InChI:

InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)

InChIKey:

NKOHKWPHYBOMJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2[nH]c(SCC(=O)c3ccccc3)nc2C(=O)N1
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N
ACDLabs 12.01	O=C(c1ccccc1)CSc3nc2c(N=C(N)NC2=O)n3

Name:

2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one

ChEMBL:

CHEMBL3233201

ZINC:

ZINC000004639531

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).