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- ChemComp-5XK: 6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 5XK
NameName: 6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one

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Chemical information

Composition
Formula: C17H19ClN2O / Number of atoms: 40 / Formula weight: 302.799 / Formal charge: 0
Others

5fh8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5XK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FH8
History
Create componentDec 22, 2015
Initial releaseJun 1, 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 3.385CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
OpenEye OEToolkits 2.0.4CCC(CC)Cc1ccn-2c1NC(=O)c3c2cccc3Cl

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SMILES CANONICAL

CACTVS 3.385CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
OpenEye OEToolkits 2.0.4CCC(CC)Cc1ccn-2c1NC(=O)c3c2cccc3Cl

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InChI

InChI 1.03InChI=1S/C17H19ClN2O/c1-3-11(4-2)10-12-8-9-20-14-7-5-6-13(18)15(14)17(21)19-16(12)20/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)

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InChIKey

InChI 1.03JCTQQDJVUAOWPC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.46-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one

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PDB entries

Showing all 1 items

PDB-5fh8:
Crystal structure of the fifth bromodomain of human PB1 in complex with compound 28

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