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- ChemComp-L3H: [(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: L3H
NameName: [(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{N}-phenylcarbamate

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Chemical information

Composition
Formula: C21H25N2O2 / Number of atoms: 50 / Formula weight: 337.435 / Formal charge: 1
Others

6sam

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L3H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SAM
History
Create componentJul 17, 2019
Initial releaseApr 29, 2020
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 3.385O=C(Nc1ccccc1)O[CH]2CCC[NH+](C2)C3Cc4ccccc4C3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)OC2CCC[NH+](C2)C3Cc4ccccc4C3

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1ccccc1)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3

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InChI

InChI 1.03InChI=1S/C21H24N2O2/c24-21(22-18-9-2-1-3-10-18)25-20-11-6-12-23(15-20)19-13-16-7-4-5-8-17(16)14-19/h1-5,7-10,19-20H,6,11-15H2,(H,22,24)/p+1/t20-/m0/s1

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InChIKey

InChI 1.03ISMYNYFEVMBAEI-FQEVSTJZSA-O

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PDB entries

Showing all 1 items

PDB-6sam:
Structure of human butyrylcholinesterase in complex with 1-(2,3-dihydro-1H-inden2-yl)piperidin-3-yl N-phenyl carbamate

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