BioLiP

PDB

BioLiP

PDB CCD ID:

Y76

Number of entries in BioLiP:

Chemical formula:

C13 H10 Cl F N4 O

InChI:

InChI=1S/C13H10ClFN4O/c1-18-11-10(6-16-12(14)17-11)19(13(18)20)7-8-2-4-9(15)5-3-8/h2-6H,7H2,1H3

InChIKey:

GNALVBJBXYBBGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(Cc2ccc(F)cc2)c3cnc(Cl)nc13
OpenEye OEToolkits 2.0.7	CN1c2c(cnc(n2)Cl)N(C1=O)Cc3ccc(cc3)F
ACDLabs 12.01	Fc1ccc(cc1)CN1c2cnc(Cl)nc2N(C)C1=O

Name:

2-chloro-7-[(4-fluorophenyl)methyl]-9-methyl-7,9-dihydro-8H-purin-8-one

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).