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- ChemComp-S78: 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperi... -

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Basic information

EntryDatabase: PDB chemical components / ID: S78
NameName: 2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium
Synonyms: [(3~{R})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl-[2-[1-(phenylmethyl)indol-4-yl]oxyethyl]azanium

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Chemical information

Composition
Formula: C28H38N3O3 / Number of atoms: 72 / Formula weight: 464.62 / Formal charge: 1
Others

7awi

Type: non-polymer / PDB classification: HETAIN / Three letter code: S78 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AWI
History
Create componentNov 10, 2020
Initial releaseSep 29, 2021
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 3.385CC(C)(C)OC(=O)N1CCC[CH](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCCC(C1)C[NH2+]CCOc2cccc3c2ccn3Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCC[C@@H](C1)C[NH2+]CCOc2cccc3c2ccn3Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C28H37N3O3/c1-28(2,3)34-27(32)31-16-8-11-23(21-31)19-29-15-18-33-26-13-7-12-25-24(26)14-17-30(25)20-22-9-5-4-6-10-22/h4-7,9-10,12-14,17,23,29H,8,11,15-16,18-21H2,1-3H3/p+1/t23-/m1/s1

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InChIKey

InChI 1.03JFPVRNAGSDCRRM-HSZRJFAPSA-O

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PDB entries

Showing all 1 items

PDB-7awi:
Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-benzyl-1H-indol-4-yl)oxy)ethyl)amino)methyl]piperidine-1-carboxylate

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