Chemical Components in the PDB

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86W : Summary

Code

86W

One-letter code

X

Molecule name

1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione

Synonyms

Tavapadon

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione

Formula

C19 H16 F3 N3 O3

Formal charge

0

Molecular weight

391.344 Da

SMILES

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

IUPAC InChI

InChI=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)

IUPAC InChI key

AKQXQLUNFKDZBN-UHFFFAOYSA-N
86W

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-03

Last modified at

2022-10-06

Status

Released

Obsoleted

Not Assigned