BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJK

Number of entries in BioLiP:

Chemical formula:

C19 H14 N4 O S

InChI:

InChI=1S/C19H14N4OS/c24-17(14-4-2-1-3-5-14)15-8-6-13(7-9-15)10-25-19-16-18(21-11-20-16)22-12-23-19/h1-9,11-12H,10H2,(H,20,21,22,23)

InChIKey:

CNEQQMVCKRNNAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(=O)c2ccc(cc2)CSc3c4c([nH]cn4)ncn3
CACTVS 3.385	O=C(c1ccccc1)c2ccc(CSc3ncnc4[nH]cnc34)cc2
ACDLabs 14.52	O=C(c1ccccc1)c1ccc(cc1)CSc1ncnc2[NH]cnc21

Name:

phenyl(4-{[(9H-purin-6-yl)sulfanyl]methyl}phenyl)methanone

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).