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- ChemComp-3TO: 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3TO
NameName: 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine

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Chemical information

Composition
Formula: C20H23N3O / Number of atoms: 47 / Formula weight: 321.416 / Formal charge: 0
Others

3kn0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3TO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KN0
History
Create componentNov 20, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / 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 3.352CN(Cc1occc1)Cc2cccc(CCc3cccnc3N)c2
OpenEye OEToolkits 1.7.0CN(Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3

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SMILES CANONICAL

CACTVS 3.352CN(Cc1occc1)Cc2cccc(CCc3cccnc3N)c2
OpenEye OEToolkits 1.7.0C[N@@](Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3

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InChI

InChI 1.03InChI=1S/C20H23N3O/c1-23(15-19-8-4-12-24-19)14-17-6-2-5-16(13-17)9-10-18-7-3-11-22-20(18)21/h2-8,11-13H,9-10,14-15H2,1H3,(H2,21,22)

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InChIKey

InChI 1.03PGBSGPMEMSPFFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.13-[2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]ethyl]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-3kn0:
Structure of BACE bound to SCH708236

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