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- ChemComp-I40: 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: I40
NameName: 9-(3-iodobenzylamino)-1,2,3,4-tetrahydroacridine

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Chemical information

Composition
Formula: C20H19IN2 / Number of atoms: 42 / Formula weight: 414.283 / Formal charge: 0
Others

1qon
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I40 / Model coordinates PDB-ID: 1QON
History
Create componentNov 17, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / SureChEMBL / 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 10.04Ic1cccc(c1)CNc2c4c(nc3c2CCCC3)cccc4
CACTVS 3.341Ic1cccc(CNc2c3CCCCc3nc4ccccc24)c1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)NCc4cccc(c4)I

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SMILES CANONICAL

CACTVS 3.341Ic1cccc(CNc2c3CCCCc3nc4ccccc24)c1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)NCc4cccc(c4)I

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InChI

InChI 1.03InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)

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InChIKey

InChI 1.03ZUCWQTWGZGIYPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(3-iodobenzyl)-1,2,3,4-tetrahydroacridin-9-amine
OpenEye OEToolkits 1.5.0N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine

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PDB entries

Showing all 1 items

PDB-6xyu:
Update of AChE from Drosophila Melanogaster complex with tacrine derivative 9-(3-iodobenzylamino)-1,2,3,4-tetrahydroacridine

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