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- BIRD-PRD_000252: Ac-Tyr-Val-Ala-Asp-Aldehyde -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000252
StatusStatus: REF ONLY
NameAc-Tyr-Val-Ala-Asp-Aldehyde

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (R)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-propionylamino)-4-oxo-butyric acid (ChEBI)
  • (S)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-propionylamino)-4-oxo-butyric acid (PubChem)
  • 3-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}propanamido)-4-oxobutanoic acid (MolPort)
  • 3-[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem)
  • AL013 (PubChem)
  • Ac-Tyr-Val-Ala-Asp-Aldehyde (PubChem, http://www.mpbio.com)
  • Ac-Tyr-Val-Ala-Asp-CHO (http://www.mpbio.com)
  • Ac-Tyr-val-ala-asp-cho (PubChem)
  • Ac-YVAD-CHO (http://www.mpbio.com)
  • Ac-Yvad-cho (PubChem)
  • Caspase Inhibitor I (PubChem)
  • ICE (CASPASE I) INHIBITOR I (PubChem)
  • IL-1beta Converting Enzyme (ICE) Inhibitor I (PubChem)
  • L 709049 (PubChem, SciFinder)
  • N-Acetyl-Tyr-Val-Ala-Glu-al (PubChem)
Annotation
  • Function: A potent, specific, and reversible inhibitor of caspase-1 (Ki = 200 pM for human recombinant caspase-1), caspase-4, and caspase-5. Strongly inhibits anti-APO-1 induced apoptosis in L929-APO-1 cells. / Info source: http://www.mpbio.com/
  • Pharmacological action: Cysteine Proteinase Inhibitors / Info source: PubChem
External info
FamilyAc-Yvad-cho

Ac-Tyr-Val-Ala-Asp-Aldehyde

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Chemical information

Composition
Formula: C23H32N4O8 / Formula weight: 492.522
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)CC(C=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(O)cc1)C(C)C)C
CACTVS 3.370CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C=O
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)

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InChIKey

InChI 1.03LPIARALSGDVZEP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-tyrosyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide
OpenEye OEToolkits 1.7.6(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 1 items

PDB-1ice:
STRUCTURE AND MECHANISM OF INTERLEUKIN-1BETA CONVERTING ENZYME

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