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- ChemComp-5OU: 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 5OU
NameName: 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione

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Chemical information

Composition
Formula: C14H13ClN4O2 / Number of atoms: 34 / Formula weight: 304.732 / Formal charge: 0
Others

5eis

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5OU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EIS
History
Create componentOct 30, 2015
Initial releaseJan 20, 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 3.385CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12
OpenEye OEToolkits 2.0.4CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.385CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12
OpenEye OEToolkits 2.0.4CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C14H13ClN4O2/c1-2-18-8-16-12-11(18)13(20)17-14(21)19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,20,21)

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InChIKey

InChI 1.03ZUHFEYWVQFKDLX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione

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PDB entries

Showing all 1 items

PDB-5eis:
FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione

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