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- BIRD-PRD_000286: D-valyl-N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-L-leucinamide -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000286
StatusStatus: REF ONLY
NameD-valyl-N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-L-leucinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanamide (PubChem)
  • D-VLK-CMK (PubChem)
  • D-Val-Leu-Lys-CMK (PDB)
  • D-Val-Leu-Lys-Chloromethylketone (PubChem)
  • N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide (PubChem)
  • [(2R)-1-[[(2S)-1-[[(3S)-7-azaniumyl-1-chloro-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium (PubChem)
Annotation
  • Function: covalent binding inhibitor H-D-Val-Leu-Lys-chloromethylketone (CMK) of castor bean (Ricinus communis) papain-type cysteine endopeptidase / Info source: PubMed: 15037072
External info
FamilyVLK-Chloromethyl ketone inhibitor

D-valyl-N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-L-leucinamide

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Chemical information

Composition
Formula: C18H36ClN4O3 / Formula weight: 391.956
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(N)C(C)C)CC(C)C)CCCC[NH3+]
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](N)C(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)CCl
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(CCCC[NH3+])C(=O)CCl)NC(=O)C(C(C)C)N

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)CCl
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)CCl)NC(=O)[C@@H](C(C)C)N

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InChI

InChI 1.03InChI=1S/C18H35ClN4O3/c1-11(2)9-14(23-18(26)16(21)12(3)4)17(25)22-13(15(24)10-19)7-5-6-8-20/h11-14,16H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,26)/p+1

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InChIKey

InChI 1.03BFFGVNDZOIYMKV-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.01D-valyl-N-[(3R)-7-ammonio-1-chloro-2-oxoheptan-3-yl]-L-leucinamide
OpenEye OEToolkits 1.7.6[(5S)-5-[[(2S)-2-[[(2R)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-7-chloranyl-6-oxidanylidene-heptyl]azanium

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PDB entries

Showing all 1 items

PDB-1s4v:
The 2.0 A crystal structure of the KDEL-tailed cysteine endopeptidase functioning in programmed cell death of Ricinus communis endosperm

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