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EQ9 : Summary
Code ![](/pdbe/static/images/help.png)
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EQ9
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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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1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one
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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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C22 H26 N6 O3
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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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422.48 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 |
Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3=O)c4ccnc(N)c4)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1nc(no1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccnc(c4)N |
Canonical SMILES
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CACTVS |
3.385 |
Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3=O)c4ccnc(N)c4)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1nc(no1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccnc(c4)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H26N6O3/c1-16-25-21(26-31-16)17-5-7-19(8-6-17)30-14-4-2-3-11-27-12-13-28(22(27)29)18-9-10-24-20(23)15-18/h5-10,15H,2-4,11-14H2,1H3,(H2,23,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HBOHAJJGWJLRSS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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57 (31 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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2020-01-20
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-06
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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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EQ9 : 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 |
C15 |
C |
C1 |
N |
Y |
N |
0 |
-5.03 |
-0.361 |
-1.76 |
2 |
C16 |
C |
C2 |
N |
Y |
N |
0 |
-4.529 |
0.3 |
0.5 |
3 |
C7 |
C |
C6 |
N |
N |
N |
0 |
6.282 |
2.248 |
-0.438 |
4 |
C17 |
C |
C3 |
N |
Y |
N |
0 |
-5.864 |
0.196 |
0.829 |
5 |
C18 |
C |
C4 |
N |
Y |
N |
0 |
-6.793 |
-0.177 |
-0.141 |
6 |
C13 |
C |
C5 |
N |
N |
N |
0 |
-1.899 |
0.523 |
-0.074 |
7 |
C6 |
C |
C7 |
N |
N |
N |
0 |
5.108 |
0.537 |
0.534 |
8 |
N2 |
N |
N1 |
N |
N |
N |
0 |
6.297 |
0.844 |
-0.002 |
9 |
C10 |
C |
C8 |
N |
N |
N |
0 |
1.912 |
1.069 |
-0.053 |
10 |
C9 |
C |
C9 |
N |
N |
N |
0 |
2.869 |
1.496 |
1.062 |
11 |
C8 |
C |
C10 |
N |
N |
N |
0 |
4.868 |
2.735 |
-0.067 |
12 |
C2 |
C |
C11 |
N |
Y |
N |
0 |
9.622 |
-0.498 |
-0.813 |
13 |
C1 |
C |
C12 |
N |
Y |
N |
0 |
8.382 |
-2.184 |
0.169 |
14 |
N1 |
N |
N2 |
N |
Y |
N |
0 |
9.503 |
-1.74 |
-0.38 |
15 |
C5 |
C |
C13 |
N |
Y |
N |
0 |
7.282 |
-1.348 |
0.308 |
16 |
C4 |
C |
C14 |
N |
Y |
N |
0 |
7.377 |
-0.031 |
-0.128 |
17 |
C3 |
C |
C15 |
N |
Y |
N |
0 |
8.576 |
0.392 |
-0.705 |
18 |
C22 |
C |
C16 |
N |
N |
N |
0 |
-11.722 |
-0.914 |
-0.364 |
19 |
C11 |
C |
C17 |
N |
N |
N |
0 |
0.485 |
1.01 |
0.494 |
20 |
C12 |
C |
C18 |
N |
N |
N |
0 |
-0.472 |
0.583 |
-0.621 |
21 |
C14 |
C |
C19 |
N |
Y |
N |
0 |
-4.108 |
0.022 |
-0.794 |
22 |
C19 |
C |
C20 |
N |
Y |
N |
0 |
-6.366 |
-0.461 |
-1.438 |
23 |
C20 |
C |
C21 |
N |
Y |
N |
0 |
-8.229 |
-0.29 |
0.21 |
24 |
C21 |
C |
C22 |
N |
Y |
N |
0 |
-10.323 |
-0.606 |
0.103 |
25 |
N3 |
N |
N3 |
N |
N |
N |
0 |
4.236 |
1.553 |
0.538 |
26 |
N4 |
N |
N4 |
N |
N |
N |
0 |
8.306 |
-3.5 |
0.61 |
27 |
N5 |
N |
N5 |
N |
Y |
N |
0 |
-8.762 |
-0.068 |
1.384 |
28 |
N6 |
N |
N6 |
N |
Y |
N |
0 |
-9.236 |
-0.634 |
-0.626 |
29 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-2.792 |
0.124 |
-1.116 |
30 |
O2 |
O |
O2 |
N |
Y |
N |
0 |
-9.96 |
-0.248 |
1.339 |
31 |
O3 |
O |
O3 |
N |
N |
N |
0 |
4.845 |
-0.564 |
0.977 |
32 |
H20 |
H |
H1 |
N |
N |
N |
0 |
-4.699 |
-0.576 |
-2.766 |
33 |
H21 |
H |
H2 |
N |
N |
N |
0 |
-3.81 |
0.597 |
1.248 |
34 |
H22 |
H |
H3 |
N |
N |
N |
0 |
-6.191 |
0.413 |
1.835 |
35 |
H19 |
H |
H4 |
N |
N |
N |
0 |
-1.946 |
-0.199 |
0.741 |
36 |
H18 |
H |
H5 |
N |
N |
N |
0 |
-2.188 |
1.507 |
0.295 |
37 |
H4 |
H |
H6 |
N |
N |
N |
0 |
7.037 |
2.823 |
0.099 |
38 |
H5 |
H |
H7 |
N |
N |
N |
0 |
6.443 |
2.317 |
-1.513 |
39 |
H12 |
H |
H8 |
N |
N |
N |
0 |
1.959 |
1.791 |
-0.868 |
40 |
H13 |
H |
H9 |
N |
N |
N |
0 |
2.201 |
0.085 |
-0.423 |
41 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.58 |
2.48 |
1.432 |
42 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.822 |
0.774 |
1.877 |
43 |
H7 |
H |
H12 |
N |
N |
N |
0 |
4.921 |
3.551 |
0.654 |
44 |
H6 |
H |
H13 |
N |
N |
N |
0 |
4.325 |
3.048 |
-0.958 |
45 |
H1 |
H |
H14 |
N |
N |
N |
0 |
10.553 |
-0.175 |
-1.254 |
46 |
H3 |
H |
H15 |
N |
N |
N |
0 |
6.37 |
-1.713 |
0.756 |
47 |
H2 |
H |
H16 |
N |
N |
N |
0 |
8.682 |
1.406 |
-1.062 |
48 |
H25 |
H |
H17 |
N |
N |
N |
0 |
-11.923 |
-1.977 |
-0.234 |
49 |
H24 |
H |
H18 |
N |
N |
N |
0 |
-12.437 |
-0.335 |
0.221 |
50 |
H26 |
H |
H19 |
N |
N |
N |
0 |
-11.819 |
-0.652 |
-1.418 |
51 |
H14 |
H |
H20 |
N |
N |
N |
0 |
0.438 |
0.287 |
1.309 |
52 |
H15 |
H |
H21 |
N |
N |
N |
0 |
0.196 |
1.994 |
0.863 |
53 |
H16 |
H |
H22 |
N |
N |
N |
0 |
-0.183 |
-0.401 |
-0.991 |
54 |
H17 |
H |
H23 |
N |
N |
N |
0 |
-0.425 |
1.305 |
-1.436 |
55 |
H23 |
H |
H24 |
N |
N |
N |
0 |
-7.083 |
-0.758 |
-2.19 |
56 |
H9 |
H |
H27 |
N |
N |
N |
0 |
9.071 |
-4.089 |
0.515 |
57 |
H8 |
H |
H28 |
N |
N |
N |
0 |
7.487 |
-3.83 |
1.013 |
EQ9 : Chemical Bonds
Total Number of Bonds: 60
EQ9 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EQ9 |
6lqd ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724246422091) |
Bound ligand
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1 |
1 |
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