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- ChemComp-A2E: (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: A2E
NameName: (5S)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydroquinolin-2(1H)-one
Synonyms: (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODECANE;

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Chemical information

Composition
Formula: C32H44N4O / Number of atoms: 81 / Formula weight: 500.718 / Formal charge: 0
Others

1zgc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A2E / Model coordinates PDB-ID: 1ZGC
History
Create componentMay 3, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCNc3c5ccccc5nc4c3CCCC4
CACTVS 3.341O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O)N5

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SMILES CANONICAL

CACTVS 3.341O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCN[C@H]4CCCC5=C4C=CC(=O)N5

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InChI

InChI 1.03InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m0/s1

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InChIKey

InChI 1.03ROTFGKJJMRTWBD-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydroquinolin-2(1H)-one
OpenEye OEToolkits 1.5.0(5S)-5-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one

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PDB entries

Showing all 1 items

PDB-1zgc:
Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex With an (RS)-Tacrine(10)-Hupyridone Inhibitor.

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