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- ChemComp-5QD: ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 5QD
NameName: ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide

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Chemical information

Composition
Formula: C9H9Cl2NO / Number of atoms: 22 / Formula weight: 218.08 / Formal charge: 0
Others

5enc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5QD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ENC
History
Create componentNov 9, 2015
Initial releaseApr 27, 2016
External linksUniChem / ChemSpider / ChEBI / PubChem / SureChEMBL / ZINC / 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)NCc1c(Cl)cccc1Cl
OpenEye OEToolkits 2.0.4CC(=O)NCc1c(cccc1Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCc1c(Cl)cccc1Cl
OpenEye OEToolkits 2.0.4CC(=O)NCc1c(cccc1Cl)Cl

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InChI

InChI 1.03InChI=1S/C9H9Cl2NO/c1-6(13)12-5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3,(H,12,13)

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InChIKey

InChI 1.03MDSIORNLJCVXLC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5enc:
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with N-(2,6-Dichlorobenzyl)acetamide (SGC - Diamond I04-1 fragment screening)

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