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- ChemComp-FXU: (2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]bu... -

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Basic information

EntryDatabase: PDB chemical components / ID: FXU
NameName: (2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide

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Chemical information

Composition
Formula: C12H15F3N2O4S / Number of atoms: 37 / Formula weight: 340.319 / Formal charge: 0
Others

7ci4

Type: non-polymer / PDB classification: HETAIN / Three letter code: FXU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CI4
History
Create componentJul 8, 2020
Initial releaseDec 2, 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

CACTVS 3.385C[S](=O)(=O)CC[CH](N)C(=O)Nc1cccc(OC(F)(F)F)c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)CCC(C(=O)Nc1cccc(c1)OC(F)(F)F)N

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)CC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)CC[C@H](C(=O)Nc1cccc(c1)OC(F)(F)F)N

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InChI

InChI 1.03InChI=1S/C12H15F3N2O4S/c1-22(19,20)6-5-10(16)11(18)17-8-3-2-4-9(7-8)21-12(13,14)15/h2-4,7,10H,5-6,16H2,1H3,(H,17,18)/t10-/m1/s1

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InChIKey

InChI 1.03SJCAGVRRCBPLMJ-SNVBAGLBSA-N

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PDB entries

Showing all 1 items

PDB-7ci4:
Crystal structure of P.aeruginosa LpxC in complex with inhibitor

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