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- ChemComp-4KZ: N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4KZ
NameName: N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide

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Chemical information

Composition
Formula: C22H23BN4O4 / Number of atoms: 54 / Formula weight: 418.253 / Formal charge: 0
Others

4ypl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4KZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YPL
History
Create componentApr 2, 2015
Initial releaseMar 16, 2016
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 12.01c3(C(=O)NC(C(=O)NC(Cc1ccccc1)B(O)O)Cc2ccccc2)cnccn3
CACTVS 3.385OB(O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3
OpenEye OEToolkits 1.9.2B(C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3cnccn3)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3
OpenEye OEToolkits 1.9.2B([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)(O)O

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InChI

InChI 1.03InChI=1S/C22H23BN4O4/c28-21(27-20(23(30)31)14-17-9-5-2-6-10-17)18(13-16-7-3-1-4-8-16)26-22(29)19-15-24-11-12-25-19/h1-12,15,18,20,30-31H,13-14H2,(H,26,29)(H,27,28)/t18-,20-/m0/s1

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InChIKey

InChI 1.03ILENEQWIGPQYCQ-ICSRJNTNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
OpenEye OEToolkits 1.9.2[(1R)-2-phenyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid

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PDB entries

Showing all 4 items

PDB-4ypl:
Crystal structure of a hexameric LonA protease bound to three ADPs

PDB-6wqh:
Molecular basis for the ATPase-powered substrate translocation by the Lon AAA+ protease

PDB-7fd4:
A complete three-dimensional structure of the Lon protease translocating a protein substrate (conformation 1)

PDB-7fd5:
A complete three-dimensional structure of the Lon protease translocating a protein substrate (conformation 2)

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