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- ChemComp-D7T: 1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: D7T
NameName: 1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone

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Chemical information

Composition
Formula: C18H20N2O / Number of atoms: 41 / Formula weight: 280.364 / Formal charge: 0
Others

6ffd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D7T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FFD
History
Create componentJan 8, 2018
Initial releaseJan 30, 2019
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 3.385CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13
OpenEye OEToolkits 2.0.6Cc1cccc(c1)CN2CCN(c3c2cccc3)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13
OpenEye OEToolkits 2.0.6Cc1cccc(c1)CN2CCN(c3c2cccc3)C(=O)C

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InChI

InChI 1.03InChI=1S/C18H20N2O/c1-14-6-5-7-16(12-14)13-19-10-11-20(15(2)21)18-9-4-3-8-17(18)19/h3-9,12H,10-11,13H2,1-2H3

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InChIKey

InChI 1.03GJDUNGUDLCUYKF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[4-[(3-methylphenyl)methyl]-2,3-dihydroquinoxalin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-6ffd:
Human BRD4 C-terminal bromodomain with 1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone

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