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- ChemComp-8LO: (2R)-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-N-oxidanyl-pe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8LO
NameName: (2R)-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-N-oxidanyl-pentanamide

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Chemical information

Composition
Formula: C17H27N3O3 / Number of atoms: 50 / Formula weight: 321.415 / Formal charge: 0
Others

5y1v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8LO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y1V
History
Create componentAug 2, 2017
Initial releaseAug 1, 2018
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 3.385CCc1cccc(CC)c1NC(=O)N[CH](CC(C)C)C(=O)NO
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)NC(CC(C)C)C(=O)NO)CC

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SMILES CANONICAL

CACTVS 3.385CCc1cccc(CC)c1NC(=O)N[C@H](CC(C)C)C(=O)NO
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)N[C@H](CC(C)C)C(=O)NO)CC

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InChI

InChI 1.03InChI=1S/C17H27N3O3/c1-5-12-8-7-9-13(6-2)15(12)19-17(22)18-14(10-11(3)4)16(21)20-23/h7-9,11,14,23H,5-6,10H2,1-4H3,(H,20,21)(H2,18,19,22)/t14-/m1/s1

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InChIKey

InChI 1.03ISOSJSYJSANOPI-CQSZACIVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

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PDB entries

Showing all 1 items

PDB-5y1v:
Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(2,6-diethylphenyl)ureido)- N-hydroxy-4-methylpentanamide

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