BioLiP

PDB

BioLiP

PDB CCD ID:

7ZZ

Number of entries in BioLiP:

Chemical formula:

C15 H12 Cl F4 N5 O2

InChI:

InChI=1S/C15H12ClF4N5O2/c16-14-23-12(21)11-13(24-14)25(6-22-11)4-7-1-8(26-5-10(17)18)3-9(2-7)27-15(19)20/h1-3,6,10,15H,4-5H2,(H2,21,23,24)

InChIKey:

DEFIIWXSKZHELC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(OC(F)F)c3)cnc12
OpenEye OEToolkits 2.0.7	c1c(cc(cc1OCC(F)F)OC(F)F)Cn2cnc3c2nc(nc3N)Cl

Name:

2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)benzyl)-9H-purin-6-amine

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).