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- ChemComp-K3U: S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate -

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Basic information

EntryDatabase: PDB chemical components / ID: K3U
NameName: S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate

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Chemical information

Composition
Formula: C19H17F3O2S / Number of atoms: 42 / Formula weight: 366.397 / Formal charge: 0
Others

6il0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K3U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IL0
History
Create componentNov 1, 2018
Initial releaseOct 23, 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 12.01O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
CACTVS 3.385FC(F)(F)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(CC(F)(F)F)C(=O)SCC(=O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2

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InChI

InChI 1.03InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1

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InChIKey

InChI 1.03CADIQQIULRUWPM-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
OpenEye OEToolkits 2.0.6~{S}-phenacyl (2~{R})-4,4,4-tris(fluoranyl)-2-(phenylmethyl)butanethioate

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PDB entries

Showing all 6 items

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K3U complex structure of peptide deformylase from Xanthomonas oryzae pv. oryzae

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K3U bound crystal peptide deformylase from Acinetobacter baumanii

PDB-6jf7:
K3U bound crystal structure of class I type b peptide deformylase from Acinetobacter baumannii

PDB-6jfe:
K2U bound crystal structure of class I type b peptide deformylase from Pseudomonas aeruginosa

PDB-6jff:
K3U bound crystal structure of class I type b peptide deformylase from Pseudomonas aeruginosa

PDB-6jfr:
K3U bound crystal structure of class II peptide deformylase from methicillin resistant Staphylococcus aureus

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