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- ChemComp-HUK: butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUK
NameName: butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-azanium

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Chemical information

Composition
Formula: C26H45N3 / Number of atoms: 74 / Formula weight: 399.656 / Formal charge: 2
Others

6qae

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HUK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QAE
History
Create componentDec 19, 2018
Initial releaseMar 27, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385CCCC[NH+](C)[CH](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.6CCCC[NH+](C)C(Cc1c[nH]c2c1cccc2)C[NH+](C)CCC3CCCCCC3

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SMILES CANONICAL

CACTVS 3.385CCCC[NH+](C)[C@H](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.6CCCC[NH+](C)[C@@H](Cc1c[nH]c2c1cccc2)C[NH+](C)CCC3CCCCCC3

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InChI

InChI 1.03InChI=1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+2/t24-/m0/s1

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InChIKey

InChI 1.03JNHBUJVXUSKTKS-DEOSSOPVSA-P

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PDB entries

Showing all 1 items

PDB-6qae:
Human Butyrylcholinesterase in complex with (S)-N2-butyl-N1-(2-cycloheptylethyl)-3-(1H-indol-3-yl)-N1,N2-dimethylpropane-1,2-diamine

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