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- ChemComp-3SE: 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3SE
NameName: 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one

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Chemical information

Composition
Formula: C14H15F3N4O2S / Number of atoms: 39 / Formula weight: 360.355 / Formal charge: 0
Others

3sdg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3SE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SDG
History
Create componentJul 20, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01FC(F)(F)CCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3
CACTVS 3.370FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
OpenEye OEToolkits 1.7.2c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
OpenEye OEToolkits 1.7.2c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H15F3N4O2S/c15-14(16,17)4-1-10(22)21-6-2-9(3-7-21)12-19-11(20-23-12)13-18-5-8-24-13/h5,8-9H,1-4,6-7H2

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InChIKey

InChI 1.03HHWOKDABGQJATF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
OpenEye OEToolkits 1.7.24,4,4-tris(fluoranyl)-1-[4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one

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PDB entries

Showing all 1 items

PDB-3sdg:
Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.

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