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- ChemComp-EUY: (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: EUY
NameName: (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide

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Chemical information

Composition
Formula: C19H21N5O5S / Number of atoms: 51 / Formula weight: 431.466 / Formal charge: 0
Others

6cax

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EUY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CAX
History
Create componentFeb 2, 2018
Initial releaseFeb 13, 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

ACDLabs 12.01C3(C=C(c1ccc(cc1)n2nccn2)C=CN3CCC(C)(S(C)(=O)=O)C(NO)=O)=O
CACTVS 3.385C[C](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CC(CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C19H21N5O5S/c1-19(18(26)22-27,30(2,28)29)8-12-23-11-7-15(13-17(23)25)14-3-5-16(6-4-14)24-20-9-10-21-24/h3-7,9-11,13,27H,8,12H2,1-2H3,(H,22,26)/t19-/m1/s1

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InChIKey

InChI 1.03QSXIGYJNQBFDCD-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide
OpenEye OEToolkits 2.0.6(2~{R})-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-4-[2-oxidanylidene-4-[4-(1,2,3-triazol-2-yl)phenyl]pyridin-1-yl]butanamide

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PDB entries

Showing all 1 items

PDB-6cax:
Crystal structure of LpxC from Pseudomonas aeruginosa in complex with PT805

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