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- ChemComp-0EG: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0EG
NameName: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide
Synonyms: N-tert-butyloxycarbonylalanylprolylvaline boronic acid

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • N-tert-butyloxycarbonylalanylprolylvaline boronic acid (PDB)
  • trihydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]boranuide (PubChem)
Annotation
  • Function: inhibitor of alpha lytic protease, EC: 3.4.21.12EC: inhibitor of alpha lytic protease, EC: 3.4.21.12 / Info source: PubMed: 3122831
  • Mechanism of action: The active-site serine forms a covalent, nearly tetrahedral adduct with the boronic acid moiety of the inhibitor. / Info source: PubMed: 3122831
External info
FamilyAPV peptide boronic acid inhibitor

N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide

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Chemical information

Composition
Formula: C17H32BN3O6 / Number of atoms: 59 / Formula weight: 385.263 / Formal charge: 0
Others

1p01

BOC

ALA

PRO

B2V

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0EG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1P01 / Model coordinates details: not provided / Subcomponent: BOC, ALA, PRO, B2V
History
Create componentSep 14, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(NC(B(O)O)C(C)C)C1N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC1
CACTVS 3.341CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)OC(C)(C)C)B(O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)B(O)O

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InChI

InChI 1.03InChI=1S/C17H32BN3O6/c1-10(2)13(18(25)26)20-14(22)12-8-7-9-21(12)15(23)11(3)19-16(24)27-17(4,5)6/h10-13,25-26H,7-9H2,1-6H3,(H,19,24)(H,20,22)/t11-,12-,13-/m0/s1

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InChIKey

InChI 1.03VWVBZPYREZAAER-AVGNSLFASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide
OpenEye OEToolkits 1.5.0[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]propyl]boronic acid

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PDB entries

Showing all 1 items

PDB-1p01:
Serine protease mechanism. structure of an inhibitory complex oF ALPHA-LYTIC Protease and a tightly bound peptide boronic acid

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