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- BIRD-PRD_000242: N-acetyl-L-leucyl-L-phenylalanyl-N-[(1S,2R)-1-(2-carboxyethyl)-3-... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000242
StatusStatus: REF ONLY
NameN-acetyl-L-leucyl-L-phenylalanyl-N-[(1S,2R)-1-(2-carboxyethyl)-3-fluoro-2-hydroxypropyl]-L-phenylalaninamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • Ac-LFFE-FMK (PDB)
Annotation
  • Function: inhibitor of Hepatitis A Protease 3C, EC: 3.4.22.28, forms unusual episulfide cation (thiiranium ring) stabilized by a nearby oxyanionEC: inhibitor of Hepatitis A Protease 3C, EC: 3.4.22.28, forms unusual episulfide cation (thiiranium ring) stabilized by a nearby oxyanion / Info source: PubMed: 16860823
FamilyLFFE-fluoromethylketone

N-acetyl-L-leucyl-L-phenylalanyl-N-[(1S,2R)-1-(2-carboxyethyl)-3-fluoro-2-hydroxypropyl]-L-phenylalaninamide

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Chemical information

Composition
Formula: C32H43FN4O7 / Formula weight: 614.705
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(O)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)Cc1ccccc1)Cc2ccccc2)C(O)CF
CACTVS 3.370CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCC(O)=O)[CH](O)CF
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(CF)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)[C@@H](O)CF
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(CF)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C32H43FN4O7/c1-20(2)16-25(34-21(3)38)30(42)36-27(18-23-12-8-5-9-13-23)32(44)37-26(17-22-10-6-4-7-11-22)31(43)35-24(28(39)19-33)14-15-29(40)41/h4-13,20,24-28,39H,14-19H2,1-3H3,(H,34,38)(H,35,43)(H,36,42)(H,37,44)(H,40,41)/t24-,25?,26-,27-,28?/m0/s1

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InChIKey

InChI 1.03NYVWLMCQZFBOPN-UEDNBJCUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-leucyl-L-phenylalanyl-N-[(2S,3S)-5-carboxy-1-fluoro-2-hydroxypentan-3-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.6(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-fluoranyl-5-oxidanyl-hexanoic acid

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PDB entries

Showing all 1 items

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

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