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- ChemComp-0P2: N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0P2
NameName: N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide
Synonyms: ZAIB

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • ZAIB (PDB)
Annotation
  • Function: Inhibits porcine pancreatic elastase / Info source: PubMed: 2611205
External info
Familypeptidyl boronic acid inhibitor

N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide

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Chemical information

Composition
Formula: C16H25BN2O5 / Number of atoms: 49 / Formula weight: 336.191 / Formal charge: 0
Others

5est

PHQ

ALA

B2I

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0P2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EST / Model coordinates details: not provided / Subcomponent: PHQ, ALA, B2I
History
Create componentSep 14, 2008
Modify aromatic flagJun 4, 2011
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 12.01O=C(NC(B(O)O)C(C)CC)C(NC(=O)OCc1ccccc1)C
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)B(O)O
OpenEye OEToolkits 1.7.0B(C(C(C)CC)NC(=O)C(C)NC(=O)OCc1ccccc1)(O)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)B(O)O
OpenEye OEToolkits 1.7.0B([C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)(O)O

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InChI

InChI 1.03InChI=1S/C16H25BN2O5/c1-4-11(2)14(17(22)23)19-15(20)12(3)18-16(21)24-10-13-8-6-5-7-9-13/h5-9,11-12,14,22-23H,4,10H2,1-3H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1

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InChIKey

InChI 1.03WMMGWXIYADLQHX-OBJOEFQTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide
OpenEye OEToolkits 1.7.0[(1R,2S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid

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PDB entries

Showing all 1 items

PDB-5est:
Crystallographic analysis of the inhibition of porcine pancreatic elastase by a peptidyl boronic acid: structure of a reaction intermediate

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