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- ChemComp-E8C: (2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: E8C
NameName: (2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide

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Chemical information

Composition
Formula: C14H19F2N3O3 / Number of atoms: 41 / Formula weight: 315.316 / Formal charge: 0
Others

5y1h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E8C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y1H
History
Create componentJul 26, 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(F)cc1F)C(=O)NO
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NO)NC(=O)NCc1ccc(cc1F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@@H](NC(=O)NCc1ccc(F)cc1F)C(=O)NO
OpenEye OEToolkits 2.0.6CC(C)C[C@H](C(=O)NO)NC(=O)NCc1ccc(cc1F)F

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InChI

InChI 1.03InChI=1S/C14H19F2N3O3/c1-8(2)5-12(13(20)19-22)18-14(21)17-7-9-3-4-10(15)6-11(9)16/h3-4,6,8,12,22H,5,7H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-/m1/s1

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InChIKey

InChI 1.03IJLRZCJOVWWKMB-GFCCVEGCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

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PDB entries

Showing all 1 items

PDB-5y1h:
Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(2,4-difluorobenzyl)ureido)-N-hydroxy-4-methylpentanamide

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