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- ChemComp-UFY: N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: UFY
NameName: N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide

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Chemical information

Composition
Formula: C19H25BN4O4 / Number of atoms: 53 / Formula weight: 384.237 / Formal charge: 0
Others

6wzv

Type: non-polymer / PDB classification: HETAIN / Three letter code: UFY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WZV
History
Create componentMay 15, 2020
Initial releaseApr 14, 2021
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / ZINC / 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 12.01c1cncc(n1)C(NC(Cc2ccccc2)C(=O)NC(CC(C)C)B(O)O)=O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
OpenEye OEToolkits 2.0.7B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c2cnccn2)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
OpenEye OEToolkits 2.0.7B([C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O

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InChI

InChI 1.03InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1

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InChIKey

InChI 1.03GXJABQQUPOEUTA-WBVHZDCISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide
OpenEye OEToolkits 2.0.7[(1~{R})-3-methyl-1-[[(2~{R})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid

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PDB-6wzv:
Lon protease proteolytic domain

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