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- ChemComp-POY: 3-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: POY
NameName: 3-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms: Propentofylline

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Chemical information

Composition
Formula: C15H22N4O3 / Number of atoms: 44 / Formula weight: 306.36 / Formal charge: 0
Others

3arx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: POY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ARX
History
Create componentDec 21, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 12.01O=C2c1n(cnc1N(C(=O)N2CCCCC(=O)C)C)CCC
CACTVS 3.370CCCn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
OpenEye OEToolkits 1.7.0CCCn1cnc2c1C(=O)N(C(=O)N2C)CCCCC(=O)C

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SMILES CANONICAL

CACTVS 3.370CCCn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
OpenEye OEToolkits 1.7.0CCCn1cnc2c1C(=O)N(C(=O)N2C)CCCCC(=O)C

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InChI

InChI 1.03InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3

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InChIKey

InChI 1.03RBQOQRRFDPXAGN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.7.03-methyl-1-(5-oxohexyl)-7-propyl-purine-2,6-dione

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PDB entries

Showing all 2 items

PDB-3arx:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with Propentofylline

PDB-3as2:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with Propentofylline

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