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- ChemComp-E1K: 6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: E1K
NameName: 6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine

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Chemical information

Composition
Formula: C14H16ClN2 / Number of atoms: 33 / Formula weight: 247.743 / Formal charge: 1
Others

6fot
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E1K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FOT
History
Create componentFeb 9, 2018
Initial releaseMar 28, 2018
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 3.385C[n+]1c2CCCCc2c(N)c3ccc(Cl)cc13
OpenEye OEToolkits 2.0.6C[n+]1c2cc(ccc2c(c3c1CCCC3)N)Cl

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SMILES CANONICAL

CACTVS 3.385C[n+]1c2CCCCc2c(N)c3ccc(Cl)cc13
OpenEye OEToolkits 2.0.6C[n+]1c2cc(ccc2c(c3c1CCCC3)N)Cl

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InChI

InChI 1.03InChI=1S/C14H15ClN2/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)17/h6-8,16H,2-5H2,1H3/p+1

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InChIKey

InChI 1.03NNLSQYGKFPZYHI-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine

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PDB entries

Showing all 1 items

PDB-6g1u:
Crystal structure of Torpedo Californica acetylcholinesterase in complex with 9-Amino-6-chloro-1,2,3,4-tetrahydro-10-methylacridin-10-ium

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