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- ChemComp-L0R: 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: L0R
NameName: 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone

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Chemical information

Composition
Formula: C23H26N2O3 / Number of atoms: 54 / Formula weight: 378.464 / Formal charge: 0
Others

4eyw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L0R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EYW
History
Create componentMay 21, 2012
Initial releaseApr 24, 2013
External linksUniChem / ChemSpider / 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 12.01O=C(N3C(C(=O)N2Cc1ccccc1CC2)CCCC3)COc4ccccc4
CACTVS 3.370O=C(COc1ccccc1)N2CCCC[CH]2C(=O)N3CCc4ccccc4C3
OpenEye OEToolkits 1.7.6c1ccc(cc1)OCC(=O)N2CCCCC2C(=O)N3CCc4ccccc4C3

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SMILES CANONICAL

CACTVS 3.370O=C(COc1ccccc1)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3
OpenEye OEToolkits 1.7.6c1ccc(cc1)OCC(=O)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3

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InChI

InChI 1.03InChI=1S/C23H26N2O3/c26-22(17-28-20-10-2-1-3-11-20)25-14-7-6-12-21(25)23(27)24-15-13-18-8-4-5-9-19(18)16-24/h1-5,8-11,21H,6-7,12-17H2/t21-/m1/s1

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InChIKey

InChI 1.03CJQMUNJPWNNVDR-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone
OpenEye OEToolkits 1.7.61-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)piperidin-1-yl]-2-phenoxy-ethanone

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PDB entries

Showing all 1 items

PDB-4eyw:
Crystal structure of rat carnitine palmitoyltransferase 2 in complex with 1-[(R)-2-(3,4-Dihydro-1H-isoquinoline-2-carbonyl)-piperidin-1-yl]-2-phenoxy-ethanone

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