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- ChemComp-LIE: 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8... -

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Basic information

EntryDatabase: PDB chemical components / ID: LIE
NameName: 2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine

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Chemical information

Composition
Formula: C20H16F3N5O / Number of atoms: 45 / Formula weight: 399.369 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LIE
History
Create componentMay 10, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CC(C)n1c(Nc2ccccc2F)nc3cnc(Oc4c(F)cccc4F)nc13
OpenEye OEToolkits 1.5.0CC(C)n1c2c(cnc(n2)Oc3c(cccc3F)F)nc1Nc4ccccc4F

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03OGWSGDLIXOEZJG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(1-methylethyl)-9H-purin-8-amine
OpenEye OEToolkits 1.5.02-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-propan-2-yl-purin-8-amine

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PDB entries

Showing all 1 items

PDB-2gtn:
Mutated MAP kinase P38 (Mus Musculus) in complex with Inhbitor PG-951717

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