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- ChemComp-8L3: 3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: 8L3
NameName: 3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine

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Chemical information

Composition
Formula: C18H20Cl2N2O / Number of atoms: 43 / Formula weight: 351.27 / Formal charge: 0
Others

5y2q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8L3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y2Q
History
Create componentJul 27, 2017
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / BindingDB / 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 3.385Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl
OpenEye OEToolkits 2.0.6c1cc(cnc1)OCC2(CCNCC2)Cc3ccc(c(c3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl
OpenEye OEToolkits 2.0.6c1cc(cnc1)OCC2(CCNCC2)Cc3ccc(c(c3)Cl)Cl

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InChI

InChI 1.03InChI=1S/C18H20Cl2N2O/c19-16-4-3-14(10-17(16)20)11-18(5-8-21-9-6-18)13-23-15-2-1-7-22-12-15/h1-4,7,10,12,21H,5-6,8-9,11,13H2

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InChIKey

InChI 1.03DFIMBYYXCVFOEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine

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PDB entries

Showing all 1 items

PDB-5y2q:
X-ray structure of acetylcholine binding protein (AChBP) complexed with a small molecule

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