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- ChemComp-RJE: 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one -

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Basic information

EntryDatabase: PDB chemical components / ID: RJE
NameName: 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one

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Chemical information

Composition
Formula: C16H19N5O3 / Number of atoms: 43 / Formula weight: 329.354 / Formal charge: 0
Others

5ant

Type: non-polymer / PDB classification: HETAIN / Three letter code: RJE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ANT
History
Create componentSep 8, 2015
Initial releaseMar 2, 2016
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 3.385CNc1nc(OCCOC)nc2N(Cc3ccccc3)C(=O)Nc12
OpenEye OEToolkits 1.7.6CNc1c2c(nc(n1)OCCOC)N(C(=O)N2)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CNc1nc(OCCOC)nc2N(Cc3ccccc3)C(=O)Nc12
OpenEye OEToolkits 1.7.6CNc1c2c(nc(n1)OCCOC)N(C(=O)N2)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C16H19N5O3/c1-17-13-12-14(20-15(19-13)24-9-8-23-2)21(16(22)18-12)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,22)(H,17,19,20)

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InChIKey

InChI 1.03OSILWVXKFRDCIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one

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PDB entries

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PDB-5ant:
Potent and selective inhibitors of MTH1 probe its role in cancer cell survival

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