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- ChemComp-D32: (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: D32
NameName: (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid

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Chemical information

Composition
Formula: C27H23F3O5S / Number of atoms: 59 / Formula weight: 516.529 / Formal charge: 0
Others

3gz9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D32 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GZ9
History
Create componentApr 7, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 10.04FC(F)(F)c3ccc(OCc2ccc(Sc1c(c(c(OCC(=O)O)cc1)C)C)c(OCC#C)c2)cc3
CACTVS 3.341Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.341Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C27H23F3O5S/c1-4-13-33-23-14-19(15-34-21-8-6-20(7-9-21)27(28,29)30)5-11-25(23)36-24-12-10-22(17(2)18(24)3)35-16-26(31)32/h1,5-12,14H,13,15-16H2,2-3H3,(H,31,32)

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InChIKey

InChI 1.03RMMWVBYHCKSFMW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid
OpenEye OEToolkits 1.5.02-[2,3-dimethyl-4-[2-prop-2-ynoxy-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3gz9:
Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (PPARd) in Complex with a Full Agonist

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