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- BIRD-PRD_002086: ACE-TYR-VAL-ALA-ASP-CHLOROMETHYLKETONE -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002086
StatusStatus: REF ONLY
NameACE-TYR-VAL-ALA-ASP-CHLOROMETHYLKETONE

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C24H34N4O8 / Formula weight: 506.549
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

CACTVS 3.385CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(C)=O
OpenEye OEToolkits 1.9.0CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(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(C)=O
OpenEye OEToolkits 1.9.0C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.0(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-oxidanylidene-pentanoic acid #

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PDB entries

Showing all 5 items

PDB-4aw9:
Crystal structure of active legumain in complex with YVAD-CMK

PDB-4awa:
Crystal structure of active legumain in complex with YVAD-CMK at pH 5.0

PDB-5lu8:
CRYSTAL STRUCTURE OF YVAD-CMK BOUND HUMAN LEGUMAIN (AEP) IN COMPLEX WITH COMPOUND 11B

PDB-5lu9:
Crystal structure of YVAD-cmk bound human legumain (AEP) in complex with compound 11

PDB-5obt:
Fully activated A. thaliana legumain isoform gamma in complex with Ac-YVAD-CMK

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