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- ChemComp-A8B: N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTANE-1,8-DIAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: A8B
NameName: N-quinolin-4-yl-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
Synonyms: TACRINE(8)-4-AMINOQUINOLINE

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Chemical information

Composition
Formula: C30H36N4 / Number of atoms: 70 / Formula weight: 452.634 / Formal charge: 0
Others

1odc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A8B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ODC
History
Create componentFeb 15, 2003
Modify aromatic flagJun 4, 2011
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 10.04n2c1c(cccc1)c(cc2)NCCCCCCCCNc3c5c(nc4c3CCCC4)cccc5
CACTVS 3.352C(CCCCNc1c2CCCCc2nc3ccccc13)CCCNc4ccnc5ccccc45
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(ccn2)NCCCCCCCCNc3c4ccccc4nc5c3CCCC5

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SMILES CANONICAL

CACTVS 3.352C(CCCCNc1c2CCCCc2nc3ccccc13)CCCNc4ccnc5ccccc45
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(ccn2)NCCCCCCCCNc3c4ccccc4nc5c3CCCC5

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InChI

InChI 1.03InChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)

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InChIKey

InChI 1.03UNVOAAWEEGAXTN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-quinolin-4-yl-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
OpenEye OEToolkits 1.6.1N'-quinolin-4-yl-N-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine

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PDB entries

Showing all 1 items

PDB-1odc:
STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH N-4'-QUINOLYL-N'-9"-(1",2",3",4"-TETRAHYDROACRIDINYL)-1,8- DIAMINOOCTANE AT 2.2A RESOLUTION

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