Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JHK : Summary

Code

JHK

One-letter code

X

Molecule name

~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide

Formula

C21 H19 N5 O

Formal charge

0

Molecular weight

357.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4
Canonical SMILES CACTVS 3.385 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4

IUPAC InChI

InChI=1S/C21H19N5O/c1-25(2)21(27)14-26-13-18(10-24-26)15-3-5-16(6-4-15)19-12-23-9-17-7-8-22-11-20(17)19/h3-13H,14H2,1-2H3

IUPAC InChI key

OQOHDKVDMBADIN-UHFFFAOYSA-N
JHK

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-26

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned



JHK : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C1 N Y N 0 -6.152 -0.304 0.021
2 C6 C C2 N Y N 0 -4.791 0.099 0.063
3 C7 C C3 N Y N 0 -4.492 1.441 0.319
4 C10 C C4 N Y N 0 -7.139 0.671 0.241
5 C13 C C5 N Y N 0 -0.554 0.882 -0.845
6 C15 C C6 N Y N 0 -0.134 -0.953 0.669
7 C17 C C7 N Y N 0 1.773 0.485 -0.044
8 C21 C C8 N Y N 0 2.747 -0.156 0.666
9 C22 C C9 N N N 0 5.217 0.121 0.985
10 C26 C C10 N N N 0 8.438 -0.631 -0.942
11 C1 C C11 N Y N 0 -4.205 -2.186 -0.403
12 C11 C C12 N Y N 0 -2.359 -0.531 -0.129
13 C12 C C13 N Y N 0 -1.892 0.554 -0.872
14 C14 C C14 N Y N 0 -1.471 -1.283 0.642
15 C16 C C15 N Y N 0 0.332 0.131 -0.074
16 C18 C C16 N Y N 0 2.384 1.548 -0.739
17 C2 C C17 N Y N 0 -3.797 -0.884 -0.158
18 C23 C C18 N N N 0 6.204 -0.089 -0.134
19 C27 C C19 N N N 0 7.903 -0.592 1.538
20 C3 C C20 N Y N 0 -6.453 -1.651 -0.229
21 C9 C C21 N Y N 0 -6.745 1.954 0.482
22 N19 N N1 N Y N 0 3.66 1.535 -0.46
23 N20 N N2 N Y N 0 3.912 0.479 0.424
24 N25 N N3 N N N 0 7.478 -0.428 0.146
25 N4 N N4 N Y N 0 -5.486 -2.518 -0.427
26 N8 N N5 N Y N 0 -5.466 2.3 0.516
27 O24 O O1 N N N 0 5.852 0.047 -1.287
28 H1 H H1 N N N 0 -3.464 1.77 0.356
29 H2 H H2 N N N 0 -8.187 0.41 0.218
30 H3 H H3 N N N 0 -0.192 1.719 -1.423
31 H4 H H4 N N N 0 0.553 -1.535 1.265
32 H5 H H5 N N N 0 2.609 -1.015 1.305
33 H6 H H6 N N N 0 5.124 -0.798 1.564
34 H7 H H7 N N N 0 5.567 0.925 1.632
35 H8 H H8 N N N 0 8.42 -1.676 -1.252
36 H9 H H9 N N N 0 8.169 0.002 -1.788
37 H10 H H10 N N N 0 9.439 -0.371 -0.598
38 H11 H H11 N N N 0 -3.46 -2.948 -0.574
39 H12 H H12 N N N 0 -2.578 1.137 -1.469
40 H13 H H13 N N N 0 -1.832 -2.122 1.217
41 H14 H H14 N N N 0 1.884 2.25 -1.39
42 H15 H H15 N N N 0 8.265 0.362 1.922
43 H16 H H16 N N N 0 7.059 -0.929 2.138
44 H17 H H17 N N N 0 8.703 -1.331 1.588
45 H18 H H18 N N N 0 -7.482 -1.976 -0.26
46 H19 H H19 N N N 0 -7.498 2.71 0.652



JHK : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C26 N25 C N sing 1.47 N N
2 N25 C27 N C sing 1.46 N N
3 N25 C23 N C sing 1.35 N N
4 C22 C23 C C sing 1.51 N N
5 C22 N20 C N sing 1.46 N N
6 C23 O24 C O doub 1.21 N N
7 N20 C21 N C sing 1.35 N Y
8 N20 N19 N N sing 1.4 N Y
9 C21 C17 C C doub 1.37 N Y
10 N19 C18 N C doub 1.31 N Y
11 C17 C18 C C sing 1.41 N Y
12 C17 C16 C C sing 1.48 N N
13 C13 C16 C C doub 1.39 N Y
14 C13 C12 C C sing 1.38 N Y
15 C16 C15 C C sing 1.39 N Y
16 C12 C11 C C doub 1.4 N Y
17 C15 C14 C C doub 1.38 N Y
18 C11 C14 C C sing 1.4 N Y
19 C11 C2 C C sing 1.48 N N
20 C1 C2 C C doub 1.39 N Y
21 C1 N4 C N sing 1.32 N Y
22 C2 C6 C C sing 1.42 N Y
23 N4 C3 N C doub 1.31 N Y
24 C6 C7 C C sing 1.4 N Y
25 C6 C5 C C doub 1.42 N Y
26 C3 C5 C C sing 1.4 N Y
27 C7 N8 C N doub 1.31 N Y
28 C5 C10 C C sing 1.4 N Y
29 N8 C9 N C sing 1.33 N Y
30 C10 C9 C C doub 1.36 N Y
31 C7 H1 C H sing 1.08 N N
32 C10 H2 C H sing 1.08 N N
33 C13 H3 C H sing 1.08 N N
34 C15 H4 C H sing 1.08 N N
35 C21 H5 C H sing 1.08 N N
36 C22 H6 C H sing 1.09 N N
37 C22 H7 C H sing 1.09 N N
38 C26 H8 C H sing 1.09 N N
39 C26 H9 C H sing 1.09 N N
40 C26 H10 C H sing 1.09 N N
41 C1 H11 C H sing 1.08 N N
42 C12 H12 C H sing 1.08 N N
43 C14 H13 C H sing 1.08 N N
44 C18 H14 C H sing 1.08 N N
45 C27 H15 C H sing 1.09 N N
46 C27 H16 C H sing 1.09 N N
47 C27 H17 C H sing 1.09 N N
48 C3 H18 C H sing 1.08 N N
49 C9 H19 C H sing 1.08 N N



JHK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JHK 6qtj Open in New Window Bound ligand 1 1