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- ChemComp-AU5: 9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: AU5
NameName: 9-cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8H-purin-8-one

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Chemical information

Composition
Formula: C24H32N6O3 / Number of atoms: 65 / Formula weight: 452.549 / Formal charge: 0
Others

5ap0

Type: non-polymer / PDB classification: HETAIN / Three letter code: AU5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AP0
History
Create componentSep 14, 2015
Initial releaseSep 23, 2015
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

CACTVS 3.385COc1cc(OC2CCN(C)CC2)ccc1Nc3ncc4N(C)C(=O)N(C5CCCC5)c4n3
OpenEye OEToolkits 1.7.6CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3ncc4c(n3)N(C(=O)N4C)C5CCCC5

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC2CCN(C)CC2)ccc1Nc3ncc4N(C)C(=O)N(C5CCCC5)c4n3
OpenEye OEToolkits 1.7.6CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3ncc4c(n3)N(C(=O)N4C)C5CCCC5

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InChI

InChI 1.03InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)

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InChIKey

InChI 1.03YUKWVHPTFRQHMF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.69-cyclopentyl-2-[[2-methoxy-4-(1-methylpiperidin-4-yl)oxy-phenyl]amino]-7-methyl-purin-8-one

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PDB entries

Showing all 2 items

PDB-5ap0:
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.

PDB-5ap3:
Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.

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