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- ChemComp-WGV: 1-(3-phenylprop-2-yn-1-yl)piperidine -

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Basic information

EntryDatabase: PDB chemical components / ID: WGV
NameName: 1-(3-phenylprop-2-yn-1-yl)piperidine

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Chemical information

Composition
Formula: C14H17N / Number of atoms: 32 / Formula weight: 199.291 / Formal charge: 0
Others

5ryy

Type: non-polymer / PDB classification: HETAIN / Three letter code: WGV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RYY
History
Create componentOct 30, 2020
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01c1ccccc1C#CCN2CCCCC2
CACTVS 3.385C1CCN(CC1)CC#Cc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#CCN2CCCCC2

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SMILES CANONICAL

CACTVS 3.385C1CCN(CC1)CC#Cc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#CCN2CCCCC2

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InChI

InChI 1.03InChI=1S/C14H17N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,8-9H,2,5-6,11-13H2

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InChIKey

InChI 1.03PJMAQEATSLLDCR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-phenylprop-2-yn-1-yl)piperidine
OpenEye OEToolkits 2.0.71-(3-phenylprop-2-ynyl)piperidine

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PDB entries

Showing all 1 items

PDB-5ryy:
EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z57257264

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