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- ChemComp-TKN: methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino... -

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Basic information

EntryDatabase: PDB chemical components / ID: TKN
NameName: methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate

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Chemical information

Composition
Formula: C30H36N2O3 / Number of atoms: 71 / Formula weight: 472.618 / Formal charge: 0
Others

7bgc

Type: non-polymer / PDB classification: HETAIN / Three letter code: TKN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BGC
History
Create componentJan 7, 2021
Initial releaseApr 28, 2021
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 3.385COC(=O)c1c(CCCCCC=CCNc2c3CCCCc3nc4ccccc24)cccc1OC
OpenEye OEToolkits 2.0.7COc1cccc(c1C(=O)OC)CCCCCC=CCNc2c3ccccc3nc4c2CCCC4

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1c(CCCCC/C=C/CNc2c3CCCCc3nc4ccccc24)cccc1OC
OpenEye OEToolkits 2.0.7COc1cccc(c1C(=O)OC)CCCCC/C=C/CNc2c3ccccc3nc4c2CCCC4

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InChI

InChI 1.03InChI=1S/C30H36N2O3/c1-34-27-20-13-15-22(28(27)30(33)35-2)14-7-5-3-4-6-12-21-31-29-23-16-8-10-18-25(23)32-26-19-11-9-17-24(26)29/h6,8,10,12-13,15-16,18,20H,3-5,7,9,11,14,17,19,21H2,1-2H3,(H,31,32)/b12-6+

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InChIKey

InChI 1.03KDIOKACZYNILDI-WUXMJOGZSA-N

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PDB entries

Showing all 1 items

PDB-7bgc:
human butyrylcholinesterase in complex with a tacrine-methylanacardate hybrid inhibitor

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