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- ChemComp-JEX: 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluorometh... -

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Basic information

EntryDatabase: PDB chemical components / ID: JEX
NameName: 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

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Chemical information

Composition
Formula: C20H10F6N2OS / Number of atoms: 40 / Formula weight: 440.362 / Formal charge: 0
Others

7ew7

Type: non-polymer / PDB classification: HETAIN / Three letter code: JEX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EW7
History
Create componentMay 27, 2021
Initial releaseSep 29, 2021
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 3.385FC(F)(F)c1cccc(c1)c2noc(n2)c3sc(c(c3)c4ccccc4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2C(F)(F)F)c3nc(no3)c4cccc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cccc(c1)c2noc(n2)c3sc(c(c3)c4ccccc4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2C(F)(F)F)c3nc(no3)c4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H

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InChIKey

InChI 1.03OYMNPJXKQVTQTR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ew7:
Cryo-EM structure of SEW2871-bound Sphingosine-1-phosphate receptor 1 in complex with Gi protein

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