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- ChemComp-DZ0: (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]... -

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Basic information

EntryDatabase: PDB chemical components / ID: DZ0
NameName: (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one

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Chemical information

Composition
Formula: C23H25NO2 / Number of atoms: 51 / Formula weight: 347.45 / Formal charge: 0
Others

5nau

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DZ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NAU
History
Create componentFeb 28, 2017
Initial releaseMay 2, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 3.385COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)CC(=CC3CCN(CC3)Cc4ccccc4)C2=O

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SMILES CANONICAL

CACTVS 3.385COc1ccc2c(CC(=C/C3CCN(CC3)Cc4ccccc4)\C2=O)c1
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)C/C(=C\C3CCN(CC3)Cc4ccccc4)/C2=O

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InChI

InChI 1.03InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+

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InChIKey

InChI 1.03CNIWTTNRVIMZIP-DEDYPNTBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one

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PDB entries

Showing all 1 items

PDB-5nau:
Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like compound 20

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