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KKZ : Summary
Code ![](/pdbe/static/images/help.png)
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KKZ
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C25 H21 Cl F3 N5 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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515.915 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
FC(F)(F)Oc1cccc(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Cl)cc5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccn2c(c1)nc(c2CN3CCN(CC3)C(=O)c4cccc(n4)OC(F)(F)F)c5ccc(cc5)Cl |
Canonical SMILES
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CACTVS |
3.385 |
FC(F)(F)Oc1cccc(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Cl)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccn2c(c1)nc(c2CN3CCN(CC3)C(=O)c4cccc(n4)OC(F)(F)F)c5ccc(cc5)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | SIFMANNOUHDCIV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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57 (36 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-06-03
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Last modified at ![](/pdbe/static/images/help.png)
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2019-08-02
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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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
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](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724128585983) |
Bound ligand
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2 |
1 |
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