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- ChemComp-D8Y: 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: D8Y
NameName: 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine

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Chemical information

Composition
Formula: C13H13ClN2 / Number of atoms: 29 / Formula weight: 232.709 / Formal charge: 0
Others

3kmy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D8Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KMY
History
Create componentNov 20, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.352Nc1ncccc1CCc2cccc(Cl)c2
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)CCc2cccnc2N

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SMILES CANONICAL

CACTVS 3.352Nc1ncccc1CCc2cccc(Cl)c2
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)CCc2cccnc2N

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InChI

InChI 1.03InChI=1S/C13H13ClN2/c14-12-5-1-3-10(9-12)6-7-11-4-2-8-16-13(11)15/h1-5,8-9H,6-7H2,(H2,15,16)

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InChIKey

InChI 1.03XJCJGDOLNLEZIY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.13-[2-(3-chlorophenyl)ethyl]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-3kmy:
Structure of BACE bound to SCH12472

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