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- ChemComp-9RF: {2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9RF
NameName: {2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid

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Chemical information

Composition
Formula: C19H15F3N2O3S2 / Number of atoms: 44 / Formula weight: 440.459 / Formal charge: 0
Others

6a6p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9RF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A6P
History
Create componentJun 29, 2018
Initial releaseJul 10, 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 12.01c3(c1ccc(C(F)(F)F)cc1)nnc(CSc2ccc(OCC(=O)O)c(C)c2)s3
CACTVS 3.385Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H15F3N2O3S2/c1-11-8-14(6-7-15(11)27-9-17(25)26)28-10-16-23-24-18(29-16)12-2-4-13(5-3-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)

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InChIKey

InChI 1.03NLJZRFBMZSIDNW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
OpenEye OEToolkits 2.0.62-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methylsulfanyl]phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6a6p:
Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (PPARd)LBD in Complex with DN003316

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