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- ChemComp-GC8: 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: GC8
NameName: 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide

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Chemical information

Composition
Formula: C20H22Cl2N2O2 / Number of atoms: 48 / Formula weight: 393.307 / Formal charge: 0
Others

4bvi
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: GC8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BVI
History
Create componentJun 26, 2013
Modify nameJul 2, 2013
Modify descriptorSep 5, 2014
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

ACDLabs 12.01Clc3ccc(OCC(=O)Nc1ccc(cc1)CN2CCCCC2)c(Cl)c3
CACTVS 3.385Clc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c(Cl)c1
OpenEye OEToolkits 1.9.2c1cc(ccc1CN2CCCCC2)NC(=O)COc3ccc(cc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c(Cl)c1
OpenEye OEToolkits 1.9.2c1cc(ccc1CN2CCCCC2)NC(=O)COc3ccc(cc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C20H22Cl2N2O2/c21-16-6-9-19(18(22)12-16)26-14-20(25)23-17-7-4-15(5-8-17)13-24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13-14H2,(H,23,25)

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InChIKey

InChI 1.03KHNVQJDWUHRVDK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2,4-dichlorophenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide
OpenEye OEToolkits 1.9.22-[2,4-bis(chloranyl)phenoxy]-N-[4-(piperidin-1-ylmethyl)phenyl]ethanamide

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PDB entries

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PDB-5foq:
Acetylcholinesterase in complex with C7653

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