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- ChemComp-IA4: ~{N}-(2-cycloheptylethyl)-2-(1~{H}-indol-3-yl)-~{N}-methyl-ethanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: IA4
NameName: ~{N}-(2-cycloheptylethyl)-2-(1~{H}-indol-3-yl)-~{N}-methyl-ethanamine

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Chemical information

Composition
Formula: C20H30N2 / Number of atoms: 52 / Formula weight: 298.466 / Formal charge: 0
Others

7bo3

Type: non-polymer / PDB classification: HETAIN / Three letter code: IA4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BO3
History
Create componentJan 25, 2021
Initial releaseMar 2, 2022
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Structure visualization

Structure viewerMolecule:
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Details

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SMILES

CACTVS 3.385CN(CCC1CCCCCC1)CCc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.7CN(CCc1c[nH]c2c1cccc2)CCC3CCCCCC3

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SMILES CANONICAL

CACTVS 3.385CN(CCC1CCCCCC1)CCc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.7CN(CCc1c[nH]c2c1cccc2)CCC3CCCCCC3

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InChI

InChI 1.03InChI=1S/C20H30N2/c1-22(14-12-17-8-4-2-3-5-9-17)15-13-18-16-21-20-11-7-6-10-19(18)20/h6-7,10-11,16-17,21H,2-5,8-9,12-15H2,1H3

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InChIKey

InChI 1.03RDTAUTSQXMIWOP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bo3:
Human Butyrylcholinesterase in complex with N-(2-(1H-Indol-3-yl)ethyl)-2-cycloheptyl-N-methylethan-1-amine

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