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- ChemComp-AJ9: 3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: AJ9
NameName: 3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one
Synonyms: 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one

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Chemical information

Composition
Formula: C24H27NO3 / Number of atoms: 55 / Formula weight: 377.476 / Formal charge: 0
Others

7qb4

Type: non-polymer / PDB classification: HETAIN / Three letter code: AJ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QB4
History
Create componentNov 29, 2021
Initial releaseApr 6, 2022
Modify descriptorAug 22, 2022
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 3.385CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C

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InChI

InChI 1.06InChI=1S/C24H27NO3/c1-17-18(2)24(26)28-23-14-21(8-9-22(17)23)27-16-20-10-12-25(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3

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InChIKey

InChI 1.06MWFBGTXYOJLQIW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qb4:
Mus Musculus Acetylcholinesterase in complex with 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one

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