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- ChemComp-UNY: (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}... -

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Basic information

EntryDatabase: PDB chemical components / ID: UNY
NameName: (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

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Chemical information

Composition
Formula: C21H23FN2O6S / Number of atoms: 54 / Formula weight: 450.481 / Formal charge: 0
Others

6i47

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UNY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I47
History
Create componentNov 9, 2018
Other modificationNov 20, 2018
Initial releaseDec 18, 2019
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

CACTVS 3.385COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
OpenEye OEToolkits 2.0.6CC(CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
OpenEye OEToolkits 2.0.6C[C@@](CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C21H23FN2O6S/c1-21(20(26)23-27,31(3,28)29)8-9-24-12-14-10-13(4-6-17(14)19(24)25)16-7-5-15(30-2)11-18(16)22/h4-7,10-11,27H,8-9,12H2,1-3H3,(H,23,26)/t21-/m1/s1

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InChIKey

InChI 1.03BYDRVBMZUCDIRW-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-6i47:
Structure of P. aeruginosa LpxC with compound 10: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-1-oxoisoindolin-2-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide

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