Chemical Components in the PDB

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J9R : Summary

Code

J9R

One-letter code

X

Molecule name

4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

Formula

C20 H20 F3 N5 O2

Formal charge

0

Molecular weight

419.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(cn1)c2cc(nc3cc(CN4CCO[CH](C4)C(F)(F)F)ccc23)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCOC(C4)C(F)(F)F)C(=O)N
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)c2cc(nc3cc(CN4CCO[C@@H](C4)C(F)(F)F)ccc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCO[C@@H](C4)C(F)(F)F)C(=O)N

IUPAC InChI

InChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/t18-/m0/s1

IUPAC InChI key

PUIAIYDBFPDZPF-SFHVURJKSA-N
J9R

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-30

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned



J9R : Atoms of Molecule

Total Number of Atoms: 50
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 3.74 4.758 -0.216
2 N3 N N2 N N N 0 -2.79 0.397 -0.702
3 C4 C C1 N Y N 0 4.21 1.086 0.026
4 C5 C C2 N Y N 0 3.555 2.321 -0.013
5 C6 C C3 N N N 0 4.354 3.559 -0.175
6 C7 C C4 N Y N 0 1.473 1.331 0.238
7 C8 C C5 N Y N 0 0.075 1.45 0.352
8 C10 C C6 N N N 0 -2.182 0.468 0.633
9 C13 C C7 S N N 0 -4.972 -0.285 0.172
10 C15 C C8 N N N 0 -4.214 0.759 -0.652
11 C17 C C9 N Y N 0 1.245 -1.085 0.457
12 N N N3 N Y N 0 5.402 -3.114 -0.28
13 C C C10 N N N 0 6.368 -3.987 -0.952
14 O O O1 N N N 0 5.564 3.493 -0.272
15 C1 C C11 N Y N 0 5.049 -1.876 -0.675
16 C11 C C12 N N N 0 -2.612 -0.937 -1.293
17 C12 C C13 N N N 0 -3.386 -1.964 -0.462
18 C14 C C14 N N N 0 -6.467 0.041 0.161
19 C16 C C15 N Y N 0 -0.105 -0.931 0.564
20 C18 C C16 N Y N 0 2.061 0.042 0.292
21 C19 C C17 N Y N 0 3.924 -2.408 1.186
22 C2 C C18 N Y N 0 4.128 -1.404 0.217
23 C3 C C19 N Y N 0 3.469 -0.078 0.177
24 C9 C C20 N Y N 0 -0.686 0.334 0.512
25 F F F1 N N N 0 -6.671 1.308 0.719
26 F1 F F2 N N N 0 -6.936 0.031 -1.157
27 F2 F F3 N N N 0 -7.159 -0.916 0.91
28 N2 N N4 N Y N 0 2.242 2.411 0.09
29 N4 N N5 N Y N 0 4.682 -3.426 0.88
30 O1 O O2 N N N 0 -4.762 -1.58 -0.399
31 H1 H H1 N N N 0 4.263 5.568 -0.322
32 H2 H H2 N N N 0 2.774 4.81 -0.142
33 H4 H H4 N N N 0 5.286 1.038 -0.065
34 H5 H H5 N N N 0 -0.391 2.423 0.313
35 H6 H H6 N N N 0 -2.425 1.426 1.093
36 H7 H H7 N N N 0 -2.57 -0.341 1.252
37 H8 H H8 N N N 0 -4.605 -0.276 1.198
38 H9 H H9 N N N 0 -4.325 1.739 -0.189
39 H10 H H10 N N N 0 -4.618 0.787 -1.664
40 H11 H H11 N N N 0 1.684 -2.071 0.5
41 H12 H H12 N N N 0 7.364 -3.806 -0.547
42 H13 H H13 N N N 0 6.092 -5.029 -0.786
43 H14 H H14 N N N 0 6.366 -3.776 -2.021
44 H15 H H15 N N N 0 5.427 -1.351 -1.54
45 H16 H H16 N N N 0 -2.99 -0.937 -2.315
46 H17 H H17 N N N 0 -1.553 -1.195 -1.296
47 H18 H H18 N N N 0 -3.303 -2.946 -0.928
48 H19 H H19 N N N 0 -2.972 -2.004 0.546
49 H20 H H20 N N N 0 -0.732 -1.801 0.691
50 H21 H H21 N N N 0 3.253 -2.348 2.03



J9R : Chemical Bonds

Total Number of Bonds: 53
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C6 N C sing 1.35 N N
2 C6 O C O doub 1.22 N N
3 C6 C5 C C sing 1.48 N N
4 C5 N2 C N doub 1.32 N Y
5 C5 C4 C C sing 1.4 N Y
6 N2 C7 N C sing 1.33 N Y
7 C4 C3 C C doub 1.39 N Y
8 C7 C8 C C doub 1.41 N Y
9 C7 C18 C C sing 1.42 N Y
10 C3 C18 C C sing 1.42 N Y
11 C3 C2 C C sing 1.48 N N
12 C8 C9 C C sing 1.36 N Y
13 C18 C17 C C doub 1.4 N Y
14 C2 C19 C C sing 1.41 N Y
15 C2 C1 C C doub 1.37 N Y
16 C19 N4 C N doub 1.31 N Y
17 C1 N C N sing 1.35 N Y
18 C9 C10 C C sing 1.51 N N
19 C9 C16 C C doub 1.39 N Y
20 C17 C16 C C sing 1.36 N Y
21 N4 N N N sing 1.4 N Y
22 C10 N3 C N sing 1.47 N N
23 N C N C sing 1.47 N N
24 N3 C15 N C sing 1.47 N N
25 N3 C11 N C sing 1.47 N N
26 C15 C13 C C sing 1.53 N N
27 C11 C12 C C sing 1.53 N N
28 C13 C14 C C sing 1.53 N N
29 C13 O1 C O sing 1.43 N N
30 C12 O1 C O sing 1.43 N N
31 F C14 F C sing 1.4 N N
32 F1 C14 F C sing 1.4 N N
33 C14 F2 C F sing 1.4 N N
34 N1 H1 N H sing 0.97 N N
35 N1 H2 N H sing 0.97 N N
36 C4 H4 C H sing 1.08 N N
37 C8 H5 C H sing 1.08 N N
38 C10 H6 C H sing 1.09 N N
39 C10 H7 C H sing 1.09 N N
40 C13 H8 C H sing 1.09 N N
41 C15 H9 C H sing 1.09 N N
42 C15 H10 C H sing 1.09 N N
43 C17 H11 C H sing 1.08 N N
44 C H12 C H sing 1.09 N N
45 C H13 C H sing 1.09 N N
46 C H14 C H sing 1.09 N N
47 C1 H15 C H sing 1.08 N N
48 C11 H16 C H sing 1.09 N N
49 C11 H17 C H sing 1.09 N N
50 C12 H18 C H sing 1.09 N N
51 C12 H19 C H sing 1.09 N N
52 C16 H20 C H sing 1.08 N N
53 C19 H21 C H sing 1.08 N N



J9R : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
J9R 7epe Open in New Window Bound ligand 1 1
J9R 8jd0 Open in New Window Bound ligand 1 1