BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJ1

Number of entries in BioLiP:

Chemical formula:

C12 H8 Cl F N4 S

InChI:

InChI=1S/C12H8ClFN4S/c13-8-3-7(1-2-9(8)14)4-19-12-10-11(16-5-15-10)17-6-18-12/h1-3,5-6H,4H2,(H,15,16,17,18)

InChIKey:

OMVYZAUYAZHFDJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(CSc2ncnc3[nH]cnc23)cc1Cl
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1CSc2c3c([nH]cn3)ncn2)Cl)F
ACDLabs 14.52	Fc1ccc(cc1Cl)CSc1ncnc2[NH]cnc21

Name:

6-{[(3-chloro-4-fluorophenyl)methyl]sulfanyl}-9H-purine

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).