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- ChemComp-86W: 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 86W
NameName: 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione
Synonyms: Tavapadon
Commentagonist*YM

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Chemical information

Composition
Formula: C19H16F3N3O3 / Number of atoms: 44 / Formula weight: 391.344 / Formal charge: 0
Others

7x2d

Type: non-polymer / PDB classification: HETAIN / Three letter code: 86W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X2D
History
Create componentMar 3, 2022
Initial releaseJun 15, 2022
Modify synonymsOct 6, 2022
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / DrugBank / PubChem / 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 3.385CN1C(=O)NC(=O)C(=C1c2ccc(Oc3ncccc3C(F)(F)F)cc2C)C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)Oc3c(cccn3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)NC(=O)C(=C1c2ccc(Oc3ncccc3C(F)(F)F)cc2C)C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)Oc3c(cccn3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)

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InChIKey

InChI 1.03AKQXQLUNFKDZBN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7x2d:
Cryo-EM structure of the tavapadon-bound D1 dopamine receptor and mini-Gs complex

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