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- ChemComp-JCG: (2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: JCG
NameName: (2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide

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Chemical information

Composition
Formula: C24H25FN2O6S / Number of atoms: 59 / Formula weight: 488.529 / Formal charge: 0
Others

6e54

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JCG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E54
History
Create componentAug 29, 2018
Initial releaseJun 26, 2019
External linksUniChem / ChemSpider / PubChem / 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=C(c2c(F)cc(OCc1ccccc1)cc2)C=CN3CCC(C)(S(C)(=O)=O)C(=O)NO)=O
CACTVS 3.385C[C](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@](CCN1C=CC(=CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C(=O)NO)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C24H25FN2O6S/c1-24(23(29)26-30,34(2,31)32)11-13-27-12-10-18(14-22(27)28)20-9-8-19(15-21(20)25)33-16-17-6-4-3-5-7-17/h3-10,12,14-15,30H,11,13,16H2,1-2H3,(H,26,29)/t24-/m1/s1

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InChIKey

InChI 1.03RPIBMYVEZQVKQW-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
OpenEye OEToolkits 2.0.6(2~{R})-4-[4-(2-fluoranyl-4-phenylmethoxy-phenyl)-2-oxidanylidene-pyridin-1-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-6e54:
Crystal structure of LpxC from Pseudomonas aeruginosa in complex with ligand PT802

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