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- BIRD-PRD_001030: ACE-PHE-GLU-LYS-ALA chloromethylketone INHIBITOR -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001030
StatusStatus: REF ONLY
NameACE-PHE-GLU-LYS-ALA chloromethylketone INHIBITOR

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • Ac-Phe-Glu-Lys-Ala-cmk (PDB)
Annotation
FamilyFEKA-chloromethylketone INHIBITOR

ACE-PHE-GLU-LYS-ALA chloromethylketone INHIBITOR

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Chemical information

Composition
Formula: C26H41ClN5O7 / Formula weight: 571.086
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)Cc1ccccc1)CCC(=O)O)CCCC[NH3+])C
CACTVS 3.370C[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(C)=O)[CH](O)CCl
OpenEye OEToolkits 1.7.6CC(C(CCl)O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@H](O)CCl
OpenEye OEToolkits 1.7.6C[C@@H](C(CCl)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C

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InChI

InChI 1.03InChI=1S/C26H40ClN5O7/c1-16(22(34)15-27)29-24(37)19(10-6-7-13-28)31-25(38)20(11-12-23(35)36)32-26(39)21(30-17(2)33)14-18-8-4-3-5-9-18/h3-5,8-9,16,19-22,34H,6-7,10-15,28H2,1-2H3,(H,29,37)(H,30,33)(H,31,38)(H,32,39)(H,35,36)/p+1

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InChIKey

InChI 1.03IQQFCUWOUHAXMY-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-phenylalanyl-L-alpha-glutamyl-6-ammonio-N-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]-L-norleucinamide
OpenEye OEToolkits 1.7.6[(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-[[(2S)-4-chloranyl-3-oxidanyl-butan-2-yl]amino]-6-oxidanylidene-hexyl]azanium

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PDB entries

Showing all 1 items

PDB-3i74:
Crystal Structure of the plant subtilisin-like protease SBT3 in complex with a chloromethylketone inhibitor

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