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- ChemComp-8RR: 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selena... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8RR
NameName: 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid

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Chemical information

Composition
Formula: C21H18F3NO3SSe / Number of atoms: 48 / Formula weight: 500.393 / Formal charge: 0
Others

5y7x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8RR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y7X
History
Create componentSep 1, 2017
Initial releaseAug 1, 2018
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 3.385Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)c3ccc(cc3)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)c3ccc(cc3)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

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InChIKey

InChI 1.03FLCJPWUNOIWRCO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5y7x:
Human Peroxisome proliferator-activated receptor (PPAR) delta in complexed with a potent and selective agonist

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