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- ChemComp-Q4Q: N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4Q
NameName: N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide

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Chemical information

Composition
Formula: C14H24N2O2S / Number of atoms: 43 / Formula weight: 284.418 / Formal charge: 0
Others

4b7z

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q4Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B7Z
History
Create componentAug 24, 2012
Initial releaseSep 4, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / PubChem / 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=S(=O)(NCCN(CC)CC)Cc1ccc(cc1)C
CACTVS 3.385CCN(CC)CCN[S](=O)(=O)Cc1ccc(C)cc1
OpenEye OEToolkits 1.9.2CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)CCN[S](=O)(=O)Cc1ccc(C)cc1
OpenEye OEToolkits 1.9.2CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C

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InChI

InChI 1.03InChI=1S/C14H24N2O2S/c1-4-16(5-2)11-10-15-19(17,18)12-14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3

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InChIKey

InChI 1.03LLYDBPSCQPGQNQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide
OpenEye OEToolkits 1.9.2N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide

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PDB entries

Showing all 1 items

PDB-4b7z:
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-methylphenyl)-methanesulfonamide

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