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- ChemComp-HUQ: butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUQ
NameName: butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-azanium

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Chemical information

Composition
Formula: C26H42N3O / Number of atoms: 72 / Formula weight: 412.631 / Formal charge: 1
Others

6qab

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HUQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QAB
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[N+](C)(C)[CH](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCC[N+](C)(C)C(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3

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SMILES CANONICAL

CACTVS 3.385CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3

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InChI

InChI 1.03InChI=1S/C26H41N3O/c1-4-5-18-29(2,3)25(19-22-20-28-24-15-11-10-14-23(22)24)26(30)27-17-16-21-12-8-6-7-9-13-21/h10-11,14-15,20-21,25,28H,4-9,12-13,16-19H2,1-3H3/p+1/t25-/m0/s1

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InChIKey

InChI 1.03KYGLOTKSZWORPK-VWLOTQADSA-O

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PDB entries

Showing all 1 items

PDB-6qab:
Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium

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