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- ChemComp-K8B: 4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine -

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Basic information

EntryDatabase: PDB chemical components / ID: K8B
NameName: 4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine

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Chemical information

Composition
Formula: C19H29N / Number of atoms: 49 / Formula weight: 271.44 / Formal charge: 0
Others

6rle

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K8B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RLE
History
Create componentMay 2, 2019
Initial releaseJan 29, 2020
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 3.385CC=CN1CCC(CC1)CCc2ccc(cc2)C(C)C
OpenEye OEToolkits 2.0.7CC=CN1CCC(CC1)CCc2ccc(cc2)C(C)C

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SMILES CANONICAL

CACTVS 3.385C\C=C\N1CCC(CC1)CCc2ccc(cc2)C(C)C
OpenEye OEToolkits 2.0.7C/C=C/N1CCC(CC1)CCc2ccc(cc2)C(C)C

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InChI

InChI 1.03InChI=1S/C19H29N/c1-4-13-20-14-11-18(12-15-20)6-5-17-7-9-19(10-8-17)16(2)3/h4,7-10,13,16,18H,5-6,11-12,14-15H2,1-3H3/b13-4+

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InChIKey

InChI 1.03ZAGXDKMVGYZZKY-YIXHJXPBSA-N

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PDB entries

Showing all 1 items

PDB-6rle:
Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 97

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