BioLiP

PDB

BioLiP

PDB CCD ID:

ZS0

Number of entries in BioLiP:

Chemical formula:

C12 H9 F N4 O S

InChI:

InChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-17-10-9(14-6-15-10)11(18)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,18,19)

InChIKey:

GMNQNGTVFNOHLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(CN2C(=S)NC(=O)c3[nH]cnc23)cc1
OpenEye OEToolkits 1.9.2	c1cc(ccc1CN2c3c([nH]cn3)C(=O)NC2=S)F
ACDLabs 12.01	Fc1ccc(cc1)CN3c2ncnc2C(=O)NC3=S

Name:

3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE

ChEMBL:

CHEMBL5200638

ZINC:

ZINC000038681305

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).