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- BIRD-PRD_000419: Acetyl-L-alanyl-L-alanyl-L-phenylalanyl-L-alanine chloromethyl ke... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000419
StatusStatus: REF ONLY
NameAcetyl-L-alanyl-L-alanyl-L-phenylalanyl-L-alanine chloromethyl ketone, AcAAPACK

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: Inhibitor of PAPAIN, EC: 3.4.22.2EC: Inhibitor of PAPAIN, EC: 3.4.22.2 / Info source: PubMed: 952885
FamilyAAFA-chloromethylketone inhibitor

Acetyl-L-alanyl-L-alanyl-L-phenylalanyl-L-alanine chloromethyl ketone, AcAAPACK / BENZYLOXYCARBONYL-PHENYLALANYL-METHYLENYLALANYL

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Chemical information

Composition
Formula: C21H29ClN4O5 / Formula weight: 452.932
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 12.01ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)Cc1ccccc1)C
CACTVS 3.370C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](C)NC(C)=O)C(=O)CCl
OpenEye OEToolkits 1.7.6CC(C(=O)CCl)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(=O)CCl
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C

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InChI

InChI 1.03InChI=1S/C21H29ClN4O5/c1-12(18(28)11-22)24-21(31)17(10-16-8-6-5-7-9-16)26-20(30)14(3)25-19(29)13(2)23-15(4)27/h5-9,12-14,17H,10-11H2,1-4H3,(H,23,27)(H,24,31)(H,25,29)(H,26,30)/t12-,13-,14+,17?/m0/s1

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InChIKey

InChI 1.03RLGLSFHUJTXNBA-NRMMMPIQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-alanyl-L-alanyl-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.6(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S)-4-chloranyl-3-oxidanylidene-butan-2-yl]-3-phenyl-propanamide

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PDB entries

Showing all 1 items

PDB-1pad:
Binding of chloromethyl ketone substrate analogues to crystalline papain

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