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- ChemComp-8N3: (2R)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-N-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8N3
NameName: (2R)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-N-oxidanyl-pentanamide

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Chemical information

Composition
Formula: C15H23N3O3 / Number of atoms: 44 / Formula weight: 293.361 / Formal charge: 0
Others

5y3i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8N3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y3I
History
Create componentAug 7, 2017
Initial releaseAug 8, 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 3.385CC(C)C[CH](NC(=O)NCc1cccc(C)c1)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1cccc(c1)CNC(=O)NC(CC(C)C)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@@H](NC(=O)NCc1cccc(C)c1)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1cccc(c1)CNC(=O)N[C@H](CC(C)C)C(=O)NO

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InChI

InChI 1.03InChI=1S/C15H23N3O3/c1-10(2)7-13(14(19)18-21)17-15(20)16-9-12-6-4-5-11(3)8-12/h4-6,8,10,13,21H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1

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InChIKey

InChI 1.03XSZYRFNGBBJUNJ-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-~{N}-oxidanyl-pentanamide

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PDB entries

Showing all 1 items

PDB-5y3i:
Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-N-hydroxy-4-methyl-2-(3-(3-methylbenzyl)ureido)pentanamide

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