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- BIRD-PRD_000423: N-acetyl-L-leucyl-L-alanyl-N-[(1S)-4-(dimethylamino)-1-(fluoroace... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000423
StatusStatus: REF ONLY
NameN-acetyl-L-leucyl-L-alanyl-N-[(1S)-4-(dimethylamino)-1-(fluoroacetyl)-4-oxobutyl]-L-alaninamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 13a, Ac-LAAQ'-FMK (PubChem)
  • LAAQmm-FMK (PDB)
Annotation
  • Function: Inhibitor of hepatitis A virus protease 3C, EC: 3.4.22.28EC: Inhibitor of hepatitis A virus protease 3C, EC: 3.4.22.28 / Info source: PubMed: 16860823
External info
FamilyLAAQ-fluoromethylketone

N-acetyl-L-leucyl-L-alanyl-N-[(1S)-4-(dimethylamino)-1-(fluoroacetyl)-4-oxobutyl]-L-alaninamide

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Chemical information

Composition
Formula: C22H38FN5O6 / Formula weight: 487.565
OthersType: peptide-like
History
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

ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CF)CCC(=O)N(C)C)C)C)CC(C)C)C
CACTVS 3.370CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)CF
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N(C)C)C(=O)CF)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C

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InChI

InChI 1.03InChI=1S/C22H38FN5O6/c1-12(2)10-17(26-15(5)29)22(34)25-13(3)20(32)24-14(4)21(33)27-16(18(30)11-23)8-9-19(31)28(6)7/h12-14,16-17H,8-11H2,1-7H3,(H,24,32)(H,25,34)(H,26,29)(H,27,33)/t13-,14-,16-,17+/m0/s1

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InChIKey

InChI 1.03XYEKJHZTPIFPEE-NXNVCVFFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-leucyl-L-alanyl-N-[(3R)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]-L-alaninamide
OpenEye OEToolkits 1.7.6(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-fluoranyl-N,N-dimethyl-5-oxidanylidene-hexanamide

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PDB entries

Showing all 2 items

PDB-2h6m:
An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors

PDB-2h9h:
An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors

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