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- ChemComp-A8N: N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE -

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Basic information

EntryDatabase: PDB chemical components / ID: A8N
NameName: N-9-(1',2',3',4'-tetrahydroacridinyl)-1,8-diaminooctane
Synonyms: (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM

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Chemical information

Composition
Formula: C21H33N3 / Number of atoms: 57 / Formula weight: 327.507 / Formal charge: 2
Others

1ut6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A8N / Model coordinates PDB-ID: 1UT6
History
Create componentDec 4, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / DrugBank / 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

ACDLabs 10.04c2c1c(c3c([nH+]c1ccc2)CCCC3)NCCCCCCCC[NH3+]
CACTVS 3.341[NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCCCCCC[NH3+]

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SMILES CANONICAL

CACTVS 3.341[NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCCCCCC[NH3+]

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InChI

InChI 1.03InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2

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InChIKey

InChI 1.03LFBAUYQQFKFFCF-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.049-[(8-ammoniooctyl)amino]-1,2,3,4-tetrahydroacridinium
OpenEye OEToolkits 1.5.08-(1,2,3,4-tetrahydroacridin-10-ium-9-ylamino)octylazanium

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PDB entries

Showing all 1 items

PDB-1ut6:
Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with N-9-(1',2',3',4'-Tetrahydroacridinyl)-1,8- diaminooctane at 2.4 angstroms resolution.

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