BioLiP

PDB

BioLiP

PDB CCD ID:

LIE

Number of entries in BioLiP:

Chemical formula:

C20 H16 F3 N5 O

InChI:

InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)

InChIKey:

OGWSGDLIXOEZJG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)n1c(Nc2ccccc2F)nc3cnc(Oc4c(F)cccc4F)nc13
ACDLabs 10.04	Fc4cccc(F)c4Oc1ncc2nc(n(c2n1)C(C)C)Nc3ccccc3F
OpenEye OEToolkits 1.5.0	CC(C)n1c2c(cnc(n2)Oc3c(cccc3F)F)nc1Nc4ccccc4F

Name:

2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE

ChEMBL:

CHEMBL380373

DrugBank:

DB08097

ZINC:

ZINC000016052083

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).