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- BIRD-PRD_000402: methoxysuccinyl-alanyl-alanyl-prolyl-alanine chloromethyl ketone -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000402
StatusStatus: REF ONLY
Namemethoxysuccinyl-alanyl-alanyl-prolyl-alanine chloromethyl ketone

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • L-Prolinamide, N-(4-methoxy-1,4-dioxobutyl)-L-alanyl-L-alanyl-N-(3-chloro-1-methyl-2-oxopropyl)-, (S)- (Scifinder, PubChem)
  • L-Prolinamide, N-(4-methoxy-1,4-dioxobutyl)-L-alanyl-L-alanyl-N-[(1S)-3-chloro-1-methyl-2-oxopropyl]- (Scifinder)
  • MSACK (PDB)
  • MeOSuc-Ala-Ala-Pro-Ala-CMK (PubChem)
  • MeOSuc-Ala-Ala-Pro-Ala-Chloromethylketone (PubChem)
  • Methoxysuccinyl-alanyl-alanyl-prolyl-alanine chloromethyl ketone (PubChem, ChemSpider)
Annotation
  • Function: Inhibitor of HUMAN LEUCOCYTE ELASTASE, EC: 3.4.21.37EC: Inhibitor of HUMAN LEUCOCYTE ELASTASE, EC: 3.4.21.37 / Info source: PubMed: 2911584
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: C20H33ClN4O7 / Formula weight: 476.952
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(O)CCl)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1
CACTVS 3.370COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](C)[CH](O)CCl
OpenEye OEToolkits 1.7.6CC(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 3.370COC(=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@H](O)CCl
OpenEye OEToolkits 1.7.6C[C@@H](C(CCl)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC

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InChI

InChI 1.03InChI=1S/C20H33ClN4O7/c1-11(15(26)10-21)23-19(30)14-6-5-9-25(14)20(31)13(3)24-18(29)12(2)22-16(27)7-8-17(28)32-4/h11-15,26H,5-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,29)

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InChIKey

InChI 1.03ZPNCQVUAKGJRMW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(2R,3S)-4-chloro-3-hydroxybutan-2-yl]-L-prolinamide
OpenEye OEToolkits 1.7.6methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-chloranyl-3-oxidanyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoate

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PDB entries

Showing all 3 items

PDB-1hne:
Structure of human neutrophil elastase in complex with a peptide chloromethyl ketone inhibitor at 1.84-angstroms resolution

PDB-2rdl:
Hamster Chymase 2

PDB-3prk:
INHIBITION OF PROTEINASE K BY METHOXYSUCCINYL-ALA-ALA-PRO-ALA-CHLOROMETHYL KETONE. AN X-RAY STUDY AT 2.2-ANGSTROMS RESOLUTION

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