Chemical Components in the PDB

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IKK : Summary

Code

IKK

One-letter code

X

Molecule name

N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(3~{R})-1-(5-chloranylpyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Formula

C22 H22 Cl N7 O

Formal charge

0

Molecular weight

435.909 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cnc(cc1)N1CCC(C1)NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1
SMILES CACTVS 3.385 Clc1ccc(nc1)N2CC[CH](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5
SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1Cl)N2CCC(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
Canonical SMILES CACTVS 3.385 Clc1ccc(nc1)N2CC[C@H](C2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1Cl)N2CC[C@H](C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

IUPAC InChI

InChI=1S/C22H22ClN7O/c23-15-3-6-20(26-9-15)30-8-7-16(12-30)28-22(31)21-19(27-17-10-24-13-25-11-17)5-4-18(29-21)14-1-2-14/h3-6,9-11,13-14,16,27H,1-2,7-8,12H2,(H,28,31)/t16-/m1/s1

IUPAC InChI key

XJCFZMWDELWZKB-MRXNPFEDSA-N
IKK

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-26

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned



IKK : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N N N 0 -2.184 4.759 1.668
2 C15 C C2 N N N 0 2.352 -1.924 0.683
3 C26 C C10 N Y N 0 5.688 0.854 -0.484
4 C16 C C3 R N N 0 0.724 -1.154 -0.977
5 C20 C C4 N Y N 0 -4.769 1.638 -0.558
6 C21 C C5 N Y N 0 -4.433 -1.67 -0.135
7 C22 C C6 N Y N 0 -4.251 2.878 -0.234
8 C23 C C7 N N N 0 0.866 -2.034 0.282
9 C24 C C8 N Y N 0 5.248 -1.687 0.399
10 C25 C C9 N Y N 0 -4.576 -3.573 1.741
11 C27 C C11 N Y N 0 6.687 0.204 0.214
12 C28 C C12 N Y N 0 6.47 -1.094 0.661
13 C1 C C13 N Y N 0 -2.504 0.829 -0.684
14 N2 N N1 N Y N 0 -2.056 2.042 -0.38
15 C3 C C14 N N N 0 -1.545 -0.268 -0.93
16 N4 N N2 N N N 0 3.053 -1.555 -0.574
17 C5 C C15 N Y N 0 -3.881 0.587 -0.789
18 C6 C C16 N Y N 0 4.286 -0.97 -0.304
19 C7 C C17 N Y N 0 -2.875 3.044 -0.154
20 C8 C C18 N N N 0 -2.312 4.399 0.187
21 N9 N N3 N Y N 0 4.532 0.263 -0.719
22 N10 N N4 N N N 0 -0.227 -0.067 -0.734
23 N11 N N5 N N N 0 -4.353 -0.678 -1.117
24 C12 C C19 N N N 0 -3.262 5.424 0.81
25 C14 C C20 N N N 0 2.137 -0.587 -1.231
26 O17 O O1 N N N 0 -1.945 -1.352 -1.309
27 N18 N N6 N Y N 0 -4.064 -2.401 2.057
28 N19 N N7 N Y N 0 -5.019 -3.836 0.528
29 CL29 CL CL1 N N N 0 8.198 0.999 0.527
30 C30 C C21 N Y N 0 -4.966 -2.923 -0.427
31 C31 C C22 N Y N 0 -3.975 -1.434 1.159
32 H1 H H1 N N N 0 -2.508 4.016 2.397
33 H2 H H2 N N N 0 -1.331 5.369 1.966
34 H3 H H3 N N N 0 2.487 -1.148 1.436
35 H4 H H4 N N N 0 2.717 -2.881 1.056
36 H5 H H5 N N N 0 0.4 -1.757 -1.826
37 H6 H H6 N N N 0 -5.836 1.485 -0.626
38 H7 H H7 N N N 0 -4.912 3.711 -0.046
39 H8 H H8 N N N 0 0.611 -3.069 0.051
40 H9 H H9 N N N 0 0.229 -1.656 1.082
41 H10 H H10 N N N 0 5.046 -2.694 0.732
42 H11 H H11 N N N 0 -4.633 -4.341 2.498
43 H12 H H12 N N N 0 5.851 1.863 -0.833
44 H13 H H13 N N N 0 7.238 -1.627 1.202
45 H14 H H14 N N N 0 -1.543 4.772 -0.49
46 H15 H H15 N N N 0 0.092 0.798 -0.431
47 H16 H H16 N N N 0 -4.627 -0.873 -2.027
48 H17 H H17 N N N 0 -4.295 5.118 0.974
49 H18 H H18 N N N 0 -3.118 6.471 0.543
50 H19 H H19 N N N 0 2.34 -0.537 -2.301
51 H20 H H20 N N N 0 2.238 0.4 -0.778
52 H21 H H21 N N N 0 -5.332 -3.145 -1.419
53 H22 H H22 N N N 0 -3.555 -0.475 1.425



IKK : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C3 C C sing 1.48 N N
2 C1 N2 C N doub 1.33 N Y
3 C1 C5 C C sing 1.4 N Y
4 N2 C7 N C sing 1.31 N Y
5 C3 N10 C N sing 1.35 N N
6 C3 O17 C O doub 1.22 N N
7 N4 C15 N C sing 1.49 N N
8 N4 C14 N C sing 1.49 N N
9 N4 C6 N C sing 1.39 N N
10 C5 N11 C N sing 1.39 N N
11 C5 C20 C C doub 1.4 N Y
12 C6 C24 C C doub 1.39 N Y
13 C6 N9 C N sing 1.32 N Y
14 C7 C22 C C doub 1.39 N Y
15 C7 C8 C C sing 1.51 N N
16 C8 C13 C C sing 1.53 N N
17 C8 C12 C C sing 1.53 N N
18 N9 C26 N C doub 1.32 N Y
19 N10 C16 N C sing 1.46 N N
20 N11 C21 N C sing 1.4 N N
21 C12 C13 C C sing 1.53 N N
22 C14 C16 C C sing 1.54 N N
23 C15 C23 C C sing 1.54 N N
24 C16 C23 C C sing 1.54 N N
25 N18 C31 N C doub 1.32 N Y
26 N18 C25 N C sing 1.32 N Y
27 N19 C30 N C sing 1.32 N Y
28 N19 C25 N C doub 1.32 N Y
29 C20 C22 C C sing 1.38 N Y
30 C21 C30 C C doub 1.39 N Y
31 C21 C31 C C sing 1.39 N Y
32 C24 C28 C C sing 1.38 N Y
33 C26 C27 C C sing 1.38 N Y
34 C27 C28 C C doub 1.39 N Y
35 C27 CL29 C CL sing 1.74 N N
36 C13 H1 C H sing 1.09 N N
37 C13 H2 C H sing 1.09 N N
38 C15 H3 C H sing 1.09 N N
39 C15 H4 C H sing 1.09 N N
40 C16 H5 C H sing 1.09 N N
41 C20 H6 C H sing 1.08 N N
42 C22 H7 C H sing 1.08 N N
43 C23 H8 C H sing 1.09 N N
44 C23 H9 C H sing 1.09 N N
45 C24 H10 C H sing 1.08 N N
46 C25 H11 C H sing 1.08 N N
47 C26 H12 C H sing 1.08 N N
48 C28 H13 C H sing 1.08 N N
49 C8 H14 C H sing 1.09 N N
50 N10 H15 N H sing 0.97 N N
51 N11 H16 N H sing 0.97 N N
52 C12 H17 C H sing 1.09 N N
53 C12 H18 C H sing 1.09 N N
54 C14 H19 C H sing 1.09 N N
55 C14 H20 C H sing 1.09 N N
56 C30 H21 C H sing 1.08 N N
57 C31 H22 C H sing 1.08 N N



IKK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IKK 5sfg Open in New Window Bound ligand 4 1