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- BIRD-PRD_000414: Meo-Suc-Ala-Ala-Pro-Val-chloromethyl ketone -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000414
StatusStatus: REF ONLY
NameMeo-Suc-Ala-Ala-Pro-Val-chloromethyl ketone

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • Elastase inhibitor III (SciFinder)
  • L-Prolinamide, N-(4-methoxy-1,4-dioxobutyl)-L-alanyl-L-alanyl-N-[(1S)-3-chloro-1-(1-methylethyl)-2-oxopropyl]- (SciFinder)
  • L-Prolinamide, N-(4-methoxy-1,4-dioxobutyl)-L-alanyl-L-alanyl-N-[3-chloro-1-(1-methylethyl)-2-oxopropyl]-, (S)- (SciFinder)
  • MEOSUC-ALA-ALA-PRO-VAL-CHLOROMETHYLKETONE (ChemSpider)
  • MSAAPVCK (ChemSpider)
  • MeOSuc-AAPV-CMK (ChemSpider)
  • N-(Methoxysuccinyl)-Ala-Ala-Pro-Val-chloromethyl ketone (ChemSpider)
  • N-(Methoxysuccinyl)-L-alanyl-L-alanyl-L-prolyl-L-valine chloromethylketone (ChemSpider)
  • SPCK (SciFinder)
  • methoxy-Suc-Ala-Ala-Pro-Val-chloromethyl ketone (ChemSpider)
  • methoxysuccinyl-alanyl-alanyl-prolyl-valine chloromethyl ketone (ChemSpider)
Annotation
  • Function: Inhibitor of HUMAN LEUKOCYTE ELASTASE, EC: 3.4.21.37EC: Inhibitor of HUMAN LEUKOCYTE ELASTASE, EC: 3.4.21.37 / Info source: PubMed: 3391280
External info
FamilySUCCINYL-PEPTIDE-CHLOROMETHYLKETONE INHIBITORS

SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYLKETONE / methoxysuccinyl-alanyl-alanyl-prolyl-alanine chloromethyl ketone / Meo-Suc-Ala-Ala-Pro-Val-chloromethyl ketone

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Chemical information

Composition
Formula: C22H39ClN4O7 / Formula weight: 507.021
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(NC(C(C)C)C(O)CCl)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(O)OC)C)C)CCC1
CACTVS 3.370CO[CH](O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](C(C)C)[CH](O)CCl
OpenEye OEToolkits 1.7.6CC(C)C(C(CCl)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(O)OC

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SMILES CANONICAL

CACTVS 3.370CO[C@H](O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)CCl
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(CCl)O)NC(=O)CCC(O)OC

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InChI

InChI 1.03InChI=1S/C22H39ClN4O7/c1-12(2)19(16(28)11-23)26-21(32)15-7-6-10-27(15)22(33)14(4)25-20(31)13(3)24-17(29)8-9-18(30)34-5/h12-16,18-19,28,30H,6-11H2,1-5H3,(H,24,29)(H,25,31)(H,26,32)/t13-,14-,15?,16?,18?,19-/m0/s1

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InChIKey

InChI 1.03FVDKKBYCSINGBW-DIAJEADNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4R)-4-hydroxy-4-methoxybutanoyl]-L-alanyl-L-alanyl-N-[(2R,3S)-1-chloro-2-hydroxy-4-methylpentan-3-yl]-L-prolinamide
OpenEye OEToolkits 1.7.6(2S)-N-[(3S)-1-chloranyl-4-methyl-2-oxidanyl-pentan-3-yl]-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanyl-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1ppg:
The refined 2.3 angstroms crystal structure of human leukocyte elastase in a complex with a valine chloromethyl ketone inhibitor

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