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- ChemComp-3SF: 5,5,5-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: 3SF
NameName: 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one

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Chemical information

Composition
Formula: C15H17F3N4O2S / Number of atoms: 42 / Formula weight: 374.381 / Formal charge: 0
Others

3sfi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3SF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SFI
History
Create componentJun 16, 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)CCCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3
CACTVS 3.370FC(F)(F)CCCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
OpenEye OEToolkits 1.7.2c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCCC(F)(F)F

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H17F3N4O2S/c16-15(17,18)5-1-2-11(23)22-7-3-10(4-8-22)13-20-12(21-24-13)14-19-6-9-25-14/h6,9-10H,1-5,7-8H2

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InChIKey

InChI 1.03WIFDOUQOJULUSV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one
OpenEye OEToolkits 1.7.25,5,5-tris(fluoranyl)-1-[4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pentan-1-one

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PDB entries

Showing all 1 items

PDB-3sfi:
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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