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



86W : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 4.476 -0.388 0.002
2 C13 C C2 N Y N 0 3.203 -2.764 -0.387
3 C15 C C3 N N N 0 5.14 0.947 0.218
4 C20 C C4 N N N 0 -4.045 1.154 0.198
5 C21 C C5 N N N 0 -5.442 0.975 0.226
6 C24 C C6 N N N 0 -5.144 -1.343 0.111
7 C28 C C7 N N N 0 -3.45 2.537 0.247
8 C01 C C8 N N N 0 -1.968 1.253 -2.174
9 C02 C C9 N Y N 0 -1.144 0.785 -1.001
10 C03 C C10 N Y N 0 -1.77 0.207 0.107
11 C04 C C11 N Y N 0 -1.002 -0.224 1.192
12 C05 C C12 N Y N 0 0.367 -0.079 1.165
13 C06 C C13 N Y N 0 0.986 0.497 0.061
14 C07 C C14 N Y N 0 0.226 0.922 -1.022
15 C09 C C15 N Y N 0 3.092 -0.48 -0.081
16 C11 C C16 N Y N 0 5.236 -1.538 -0.122
17 C12 C C17 N Y N 0 4.582 -2.746 -0.32
18 C19 C C18 N N N 0 -3.237 0.054 0.132
19 C27 C C19 N N N 0 -2.949 -2.386 0.012
20 F16 F F1 N N N 0 4.702 1.496 1.428
21 F17 F F2 N N N 0 6.528 0.776 0.258
22 F18 F F3 N N N 0 4.807 1.809 -0.833
23 N14 N N1 N Y N 0 2.505 -1.65 -0.276
24 N23 N N2 N N N 0 -5.954 -0.271 0.182
25 N26 N N3 N N N 0 -3.806 -1.201 0.088
26 O08 O O1 N N N 0 2.336 0.639 0.039
27 O22 O O2 N N N 0 -6.183 1.94 0.29
28 O25 O O3 N N N 0 -5.628 -2.457 0.073
29 H1 H H1 N N N 0 2.689 -3.702 -0.541
30 H2 H H2 N N N 0 -4.243 3.269 0.405
31 H3 H H3 N N N 0 -2.733 2.596 1.066
32 H4 H H4 N N N 0 -2.944 2.749 -0.695
33 H5 H H5 N N N 0 -2.034 0.454 -2.912
34 H6 H H6 N N N 0 -2.969 1.517 -1.832
35 H7 H H7 N N N 0 -1.495 2.126 -2.624
36 H8 H H8 N N N 0 -1.481 -0.671 2.05
37 H9 H H9 N N N 0 0.962 -0.412 2.003
38 H10 H H10 N N N 0 0.711 1.365 -1.88
39 H11 H H11 N N N 0 6.314 -1.496 -0.067
40 H12 H H12 N N N 0 5.145 -3.663 -0.412
41 H13 H H13 N N N 0 -3.569 -3.275 -0.109
42 H14 H H14 N N N 0 -2.276 -2.294 -0.84
43 H15 H H15 N N N 0 -2.365 -2.473 0.928
44 H16 H H16 N N N 0 -6.916 -0.396 0.197



86W : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O25 C24 O C doub 1.22 N N
2 C24 N23 C N sing 1.35 N N
3 C24 N26 C N sing 1.35 N N
4 N23 C21 N C sing 1.35 N N
5 C27 N26 C N sing 1.46 N N
6 N26 C19 N C sing 1.38 N N
7 C21 O22 C O doub 1.22 N N
8 C21 C20 C C sing 1.41 N N
9 C19 C20 C C doub 1.37 N N
10 C19 C03 C C sing 1.48 N N
11 C01 C02 C C sing 1.51 N N
12 C20 C28 C C sing 1.51 N N
13 C03 C02 C C doub 1.4 N Y
14 C03 C04 C C sing 1.4 N Y
15 C02 C07 C C sing 1.38 N Y
16 C07 C06 C C doub 1.39 N Y
17 C04 C05 C C doub 1.38 N Y
18 C05 C06 C C sing 1.39 N Y
19 C06 O08 C O sing 1.36 N N
20 O08 C09 O C sing 1.36 N N
21 F16 C15 F C sing 1.4 N N
22 F18 C15 F C sing 1.4 N N
23 C15 F17 C F sing 1.4 N N
24 C15 C10 C C sing 1.51 N N
25 C09 N14 C N doub 1.32 N Y
26 C09 C10 C C sing 1.39 N Y
27 N14 C13 N C sing 1.32 N Y
28 C10 C11 C C doub 1.38 N Y
29 C13 C12 C C doub 1.38 N Y
30 C11 C12 C C sing 1.39 N Y
31 C13 H1 C H sing 1.08 N N
32 C28 H2 C H sing 1.09 N N
33 C28 H3 C H sing 1.09 N N
34 C28 H4 C H sing 1.09 N N
35 C01 H5 C H sing 1.09 N N
36 C01 H6 C H sing 1.09 N N
37 C01 H7 C H sing 1.09 N N
38 C04 H8 C H sing 1.08 N N
39 C05 H9 C H sing 1.08 N N
40 C07 H10 C H sing 1.08 N N
41 C11 H11 C H sing 1.08 N N
42 C12 H12 C H sing 1.08 N N
43 C27 H13 C H sing 1.09 N N
44 C27 H14 C H sing 1.09 N N
45 C27 H15 C H sing 1.09 N N
46 N23 H16 N H sing 0.97 N N



86W : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
86W 7x2d Open in New Window Bound ligand 1 1