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- ChemComp-ZN4: 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: ZN4
NameName: 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide

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Chemical information

Composition
Formula: C13H21ClN2O2S / Number of atoms: 40 / Formula weight: 304.836 / Formal charge: 0
Others

4b81

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZN4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B81
History
Create componentAug 24, 2012
Initial releaseSep 4, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC
CACTVS 3.385CCN(CC)CCN[S](=O)(=O)Cc1ccc(Cl)cc1
OpenEye OEToolkits 1.9.2CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)Cl

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C13H21ClN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3

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InChIKey

InChI 1.03MKQJIDUAXALKCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
OpenEye OEToolkits 1.9.21-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-4b81:
Mus musculus Acetylcholinesterase in complex with 1-(4-Chloro-phenyl)- N-(2-diethylamino-ethyl)-methanesulfonamide

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