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- ChemComp-E5K: 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: E5K
NameName: 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone

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Chemical information

Composition
Formula: C26H35N3O3 / Number of atoms: 67 / Formula weight: 437.574 / Formal charge: 0
Others

6fse

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E5K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FSE
History
Create componentFeb 20, 2018
Modify value orderMar 20, 2018
Initial releaseOct 31, 2018
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 3.385CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.6CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.6CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C26H35N3O3/c1-3-27-16-18-28(19-17-27)23-12-14-29(15-13-23)26(30)20-32-25-10-6-22(7-11-25)21-4-8-24(31-2)9-5-21/h4-11,23H,3,12-20H2,1-2H3

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InChIKey

InChI 1.03HQHBRBVCWLKIRI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone

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PDB entries

Showing all 1 items

PDB-6fse:
Mus musculus acetylcholinesterase in complex with 1-(4-(4-Ethylpiperazin-1-yl)piperidin-1-yl)-2-((4'-methoxy-[1,1'-biphenyl]-4-yl)oxy)ethanone dihydrochloride (15)

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