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- ChemComp-E8F: (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: E8F
NameName: (2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide

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Chemical information

Composition
Formula: C16H25N3O3 / Number of atoms: 47 / Formula weight: 307.388 / Formal charge: 0
Others

5y1s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E8F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y1S
History
Create componentJul 27, 2017
Initial releaseAug 1, 2018
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

CACTVS 3.385CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1ccc(cc1C)CNC(=O)NC(CC(C)C)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1ccc(cc1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO

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InChI

InChI 1.03InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1

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InChIKey

InChI 1.03OPDKYCNMBLFHGN-AWEZNQCLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

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PDB entries

Showing all 1 items

PDB-5y1s:
Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(3,4-dimethylbenzyl)ureido)-N-hydroxy-4-methylpentanamide

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