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- ChemComp-E20: 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: E20
NameName: 1-benzyl-4-[(5,6-dimethoxy-1-indanon-2-yl)methyl]piperidine
Synonyms: E2020

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Chemical information

Composition
Formula: C24H29NO3 / Number of atoms: 57 / Formula weight: 379.492 / Formal charge: 0
Others

1eve

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E20 / Model coordinates PDB-ID: 1EVE
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O=C2c1cc(OC)c(OC)cc1CC2CC4CCN(Cc3ccccc3)CC4
CACTVS 3.341COc1cc2C[CH](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)C(=O)C(C2)CC3CCN(CC3)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.341COc1cc2C[C@@H](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3CCN(CC3)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1

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InChIKey

InChI 1.03ADEBPBSSDYVVLD-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
OpenEye OEToolkits 1.5.0(2R)-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

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PDB entries

Showing all 4 items

PDB-1eve:
THREE DIMENSIONAL STRUCTURE OF THE ANTI-ALZHEIMER DRUG, E2020 (ARICEPT), COMPLEXED WITH ITS TARGET ACETYLCHOLINESTERASE

PDB-4ey7:
Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Donepezil

PDB-6o4w:
Binary complex of native hAChE with Donepezil

PDB-7e3h:
Crystal structure of human acetylcholinesterase in complex with donepezil

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