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- ChemComp-QCP: AR-42 -

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Basic information

EntryDatabase: PDB chemical components / ID: QCP
NameName: ar-42
Synonyms: N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
Commentinhibitor*YM

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Chemical information

Composition
Formula: C18H20N2O3 / Number of atoms: 43 / Formula weight: 312.363 / Formal charge: 0
Others

6uo7

Type: non-polymer / PDB classification: HETAIN / Three letter code: QCP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UO7
History
Create componentOct 16, 2019
Initial releaseDec 4, 2019
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 12.01C(C)(C(c1ccccc1)C(Nc2ccc(C(NO)=O)cc2)=O)C
CACTVS 3.385CC(C)[CH](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2
OpenEye OEToolkits 2.0.7CC(C)C(c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO

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InChI

InChI 1.03InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1

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InChIKey

InChI 1.03LAMIXXKAWNLXOC-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
OpenEye OEToolkits 2.0.74-[[(2~{S})-3-methyl-2-phenyl-butanoyl]amino]-~{N}-oxidanyl-benzamide

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PDB entries

Showing all 4 items

PDB-6uo3:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) complexed with AR-42

PDB-6uo5:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) Y363F mutant complexed with AR-42

PDB-6uo7:
Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) K330L mutant complexed with AR-42

PDB-7axo:
Structure of SARS-CoV-2 Main Protease bound to AR-42.

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