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- ChemComp-P85: N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperid... -

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Basic information

EntryDatabase: PDB chemical components / ID: P85
NameName: N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

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Chemical information

Composition
Formula: C25H27FN2O / Number of atoms: 56 / Formula weight: 390.493 / Formal charge: 0
Others

4ovz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OVZ
History
Create componentJan 29, 2014
Initial releaseApr 23, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / Nikkaji / 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

ACDLabs 12.01Fc1ccc(cc1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4
CACTVS 3.385C[CH](N1CC[CH](CC1)C(=O)NCc2ccc(F)cc2)c3cccc4ccccc34
OpenEye OEToolkits 1.9.2CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N1CC[C@@H](CC1)C(=O)NCc2ccc(F)cc2)c3cccc4ccccc34
OpenEye OEToolkits 1.9.2C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1

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InChIKey

InChI 1.03VTAUBQMDNJOEAK-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-fluorobenzyl)-1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide
OpenEye OEToolkits 1.9.2N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4ovz:
X-Ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases

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