Chemical Components in the PDB

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KKZ : Summary

Code

KKZ

One-letter code

X

Molecule name

[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone

Formula

C25 H21 Cl F3 N5 O2

Formal charge

0

Molecular weight

515.915 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Cl)cc5
SMILES OpenEye OEToolkits 2.0.7 c1ccn2c(c1)nc(c2CN3CCN(CC3)C(=O)c4cccc(n4)OC(F)(F)F)c5ccc(cc5)Cl
Canonical SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccn2c(c1)nc(c2CN3CCN(CC3)C(=O)c4cccc(n4)OC(F)(F)F)c5ccc(cc5)Cl

IUPAC InChI

InChI=1S/C25H21ClF3N5O2/c26-18-9-7-17(8-10-18)23-20(34-11-2-1-5-21(34)31-23)16-32-12-14-33(15-13-32)24(35)19-4-3-6-22(30-19)36-25(27,28)29/h1-11H,12-16H2

IUPAC InChI key

SIFMANNOUHDCIV-UHFFFAOYSA-N
KKZ

wwPDB Information

Atom count

57 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-03

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned



KKZ : Atoms of Molecule

Total Number of Atoms: 57
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 -0.732 0.699 1.205
2 N3 N N2 N Y N 0 -3.062 -2.668 -0.292
3 C4 C C1 N N N 0 0.34 2.887 0.958
4 C5 C C2 N N N 0 -1.704 -0.116 1.946
5 C6 C C3 N Y N 0 -2.064 -1.332 1.132
6 C7 C C4 N Y N 0 -3.066 -1.424 0.214
7 C8 C C5 N Y N 0 -2.089 -3.364 0.277
8 C10 C C6 N Y N 0 -0.608 -5.153 0.844
9 C13 C C7 N Y N 0 -4.003 -0.336 -0.162
10 C15 C C8 N Y N 0 -4.401 1.966 -0.712
11 C17 C C9 N Y N 0 -6.227 0.409 -0.671
12 C20 C C10 N Y N 0 4.018 1.963 0.529
13 C22 C C11 N Y N 0 6.372 1.621 0.82
14 C24 C C12 N Y N 0 5.037 0.216 -0.589
15 C1 C C13 N N N 0 1.462 0.786 0.119
16 O1 O O1 N N N 0 2.86 3.862 1.255
17 C2 C C14 N N N 0 0.542 -0.015 1.047
18 C3 C C15 N N N 0 -0.535 2.002 1.852
19 C9 C C16 N Y N 0 -1.658 -4.696 0.11
20 N2 N N3 N N N 0 1.577 2.155 0.645
21 C11 C C17 N Y N 0 0.03 -4.296 1.756
22 C12 C C18 N Y N 0 -0.394 -3.024 1.905
23 O2 O O2 N N N 0 4.936 -0.836 -1.44
24 CL1 CL CL1 N N N 0 -6.847 2.968 -1.296
25 C14 C C19 N Y N 0 -3.526 0.958 -0.363
26 C16 C C20 N Y N 0 -5.75 1.694 -0.864
27 C18 C C21 N Y N 0 -5.36 -0.606 -0.322
28 C19 C C22 N N N 0 2.784 2.724 0.834
29 C23 C C23 N Y N 0 6.277 0.547 -0.047
30 C25 C C24 N N N 0 3.638 -1.125 -1.962
31 F1 F F1 N N N 0 3.165 -0.018 -2.675
32 C21 C C25 N Y N 0 5.223 2.341 1.113
33 F2 F F2 N N N 0 3.715 -2.231 -2.816
34 F3 F F3 N N N 0 2.763 -1.409 -0.908
35 N4 N N4 N Y N 0 -1.446 -2.551 1.175
36 N5 N N5 N Y N 0 3.962 0.923 -0.296
37 H2 H H2 N N N 0 -0.193 3.116 0.035
38 H3 H H3 N N N 0 0.584 3.812 1.479
39 H4 H H4 N N N 0 -1.267 -0.43 2.894
40 H5 H H5 N N N 0 -2.601 0.472 2.136
41 H6 H H6 N N N 0 -0.267 -6.171 0.727
42 H7 H H7 N N N 0 -4.034 2.971 -0.863
43 H8 H H8 N N N 0 -7.28 0.201 -0.79
44 H9 H H9 N N N 0 7.32 1.892 1.26
45 H10 H H10 N N N 0 2.447 0.322 0.09
46 H11 H H11 N N N 0 1.04 0.814 -0.885
47 H12 H H12 N N N 0 1.018 -0.13 2.021
48 H13 H H13 N N N 0 0.357 -0.999 0.614
49 H14 H H14 N N N 0 -1.502 2.483 2.004
50 H15 H H15 N N N 0 -0.044 1.86 2.815
51 H16 H H16 N N N 0 -2.156 -5.346 -0.593
52 H17 H H17 N N N 0 0.864 -4.657 2.34
53 H18 H H18 N N N 0 0.104 -2.373 2.609
54 H19 H H19 N N N 0 -2.474 1.171 -0.244
55 H20 H H20 N N N 0 -5.734 -1.609 -0.172
56 H21 H H21 N N N 0 7.154 -0.029 -0.301
57 H22 H H22 N N N 0 5.263 3.185 1.785



KKZ : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C9 C C doub 1.36 N Y
2 C10 C11 C C sing 1.4 N Y
3 C9 C8 C C sing 1.41 N Y
4 C11 C12 C C doub 1.35 N Y
5 C8 N3 C N doub 1.32 N Y
6 C8 N4 C N sing 1.37 N Y
7 C12 N4 C N sing 1.37 N Y
8 N3 C7 N C sing 1.34 N Y
9 N4 C6 N C sing 1.37 N Y
10 C7 C6 C C doub 1.36 N Y
11 C7 C13 C C sing 1.48 N N
12 C14 C15 C C doub 1.38 N Y
13 C14 C13 C C sing 1.39 N Y
14 C6 C5 C C sing 1.51 N N
15 F3 C25 F C sing 1.4 N N
16 C15 C16 C C sing 1.38 N Y
17 C13 C18 C C doub 1.39 N Y
18 N1 C5 N C sing 1.47 N N
19 N1 C3 N C sing 1.47 N N
20 N1 C2 N C sing 1.47 N N
21 C3 C4 C C sing 1.53 N N
22 F2 C25 F C sing 1.4 N N
23 C2 C1 C C sing 1.53 N N
24 C25 F1 C F sing 1.4 N N
25 C25 O2 C O sing 1.43 N N
26 C18 C17 C C sing 1.38 N Y
27 C16 C17 C C doub 1.38 N Y
28 C16 CL1 C CL sing 1.74 N N
29 O2 C24 O C sing 1.36 N N
30 C4 N2 C N sing 1.47 N N
31 C1 N2 C N sing 1.47 N N
32 N5 C24 N C doub 1.32 N Y
33 N5 C20 N C sing 1.33 N Y
34 N2 C19 N C sing 1.35 N N
35 C24 C23 C C sing 1.39 N Y
36 C19 O1 C O doub 1.22 N N
37 C19 C20 C C sing 1.48 N N
38 C20 C21 C C doub 1.39 N Y
39 C23 C22 C C doub 1.38 N Y
40 C21 C22 C C sing 1.39 N Y
41 C4 H2 C H sing 1.09 N N
42 C4 H3 C H sing 1.09 N N
43 C5 H4 C H sing 1.09 N N
44 C5 H5 C H sing 1.09 N N
45 C10 H6 C H sing 1.08 N N
46 C15 H7 C H sing 1.08 N N
47 C17 H8 C H sing 1.08 N N
48 C22 H9 C H sing 1.08 N N
49 C1 H10 C H sing 1.09 N N
50 C1 H11 C H sing 1.09 N N
51 C2 H12 C H sing 1.09 N N
52 C2 H13 C H sing 1.09 N N
53 C3 H14 C H sing 1.09 N N
54 C3 H15 C H sing 1.09 N N
55 C9 H16 C H sing 1.08 N N
56 C11 H17 C H sing 1.08 N N
57 C12 H18 C H sing 1.08 N N
58 C14 H19 C H sing 1.08 N N
59 C18 H20 C H sing 1.08 N N
60 C23 H21 C H sing 1.08 N N
61 C21 H22 C H sing 1.08 N N



KKZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KKZ 6rv4 Open in New Window Bound ligand 2 1