BioLiP

PDB

BioLiP

PDB CCD ID:

X6L

Number of entries in BioLiP:

Chemical formula:

C19 H15 N5 O2 S

InChI:

InChI=1S/C19H15N5O2S/c20-18-22-16-15(17(26)24-18)21-19(23-16)27-10-14(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H4,20,21,22,23,24,26)

InChIKey:

JPQMPGXXKRYOGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)nc2C(=O)N1
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2ccc(cc2)C(=O)CSc3[nH]c4c(n3)C(=O)NC(=N4)N
ACDLabs 12.01	O=C(c2ccc(c1ccccc1)cc2)CSc4nc3c(N=C(N)NC3=O)n4

Name:

2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one

ChEMBL:

CHEMBL3359158

ZINC:

ZINC000223061276

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).