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- ChemComp-JBA: (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: JBA
NameName: (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide

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Chemical information

Composition
Formula: C19H22N2O6S / Number of atoms: 50 / Formula weight: 406.453 / Formal charge: 0
Others

6mae

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JBA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MAE
History
Create componentAug 28, 2018
Initial releaseJan 23, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O=S(=O)(C)C(C)(CC3OC(N(c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O
CACTVS 3.385C[C](C[CH]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1

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InChIKey

InChI 1.03ZXMGACHEILAVEA-QFBILLFUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
OpenEye OEToolkits 2.0.6(2~{R})-3-[(5~{S})-3-[4-(2-cyclopropylethynyl)phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-propanamide

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PDB entries

Showing all 1 items

PDB-6mae:
CHAIN A. UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase PA-LPXC Complexed with (R)-3-((S)-3-(4-(cyclopropylethynyl)phenyl)-2-oxooxazolidin-5-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)propenamide

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