BioLiP

PDB

BioLiP

PDB CCD ID:

GJR

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl F2 N6 O

InChI:

InChI=1S/C13H11ClF2N6O/c14-13-20-11(17)10-12(21-13)22(6-19-10)4-7-3-8(1-2-18-7)23-5-9(15)16/h1-3,6,9H,4-5H2,(H2,17,20,21)

InChIKey:

SYPCZSDQCBMLSV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)ccn3)cnc12
OpenEye OEToolkits 2.0.7	c1cnc(cc1OCC(F)F)Cn2cnc3c2nc(nc3N)Cl

Name:

9-[[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]methyl]-2-chloranyl-purin-6-amine

ChEMBL:

CHEMBL4757863

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).