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- ChemComp-JBI: 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-pur... -

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Basic information

EntryDatabase: PDB chemical components / ID: JBI
NameName: 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine

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Chemical information

Composition
Formula: C23H23FN6O / Number of atoms: 54 / Formula weight: 418.467 / Formal charge: 0
Others

3ttj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JBI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TTJ
History
Create componentOct 5, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01Fc1ccccc1Nc3nc2cnc(nc2n3C4CCCC4)Nc5ccc(OC)cc5
CACTVS 3.370COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C5CCCC5)c3n2)cc1
OpenEye OEToolkits 1.7.2COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4F)C5CCCC5

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SMILES CANONICAL

CACTVS 3.370COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C5CCCC5)c3n2)cc1
OpenEye OEToolkits 1.7.2COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4F)C5CCCC5

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InChI

InChI 1.03InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)

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InChIKey

InChI 1.03IMFVPVKPQOQCBY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine
OpenEye OEToolkits 1.7.29-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)purine-2,8-diamine

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PDB entries

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PDB-3ttj:
Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury

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