Chemical Components in the PDB

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EQ9 : Summary

Code

EQ9

One-letter code

X

Molecule name

1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one

Formula

C22 H26 N6 O3

Formal charge

0

Molecular weight

422.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3=O)c4ccnc(N)c4)cc2
SMILES OpenEye OEToolkits 2.0.7 Cc1nc(no1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccnc(c4)N
Canonical SMILES CACTVS 3.385 Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3=O)c4ccnc(N)c4)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc(no1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4ccnc(c4)N

IUPAC InChI

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

HBOHAJJGWJLRSS-UHFFFAOYSA-N
EQ9

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-20

Last modified at

2020-03-06

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C22 C21 C C sing 1.51 N N
2 C21 N6 C N doub 1.31 N Y
3 C21 O2 C O sing 1.34 N Y
4 N6 C20 N C sing 1.35 N Y
5 O2 N5 O N sing 1.21 N Y
6 N5 C20 N C doub 1.31 N Y
7 C20 C18 C C sing 1.48 N N
8 C19 C18 C C doub 1.39 N Y
9 C19 C15 C C sing 1.38 N Y
10 C18 C17 C C sing 1.39 N Y
11 C15 C14 C C doub 1.39 N Y
12 C17 C16 C C doub 1.38 N Y
13 C14 C16 C C sing 1.39 N Y
14 C14 O1 C O sing 1.36 N N
15 C13 O1 C O sing 1.43 N N
16 C13 C12 C C sing 1.53 N N
17 C12 C11 C C sing 1.53 N N
18 C11 C10 C C sing 1.53 N N
19 C10 C9 C C sing 1.53 N N
20 C9 N3 C N sing 1.47 N N
21 N3 C8 N C sing 1.47 N N
22 N3 C6 N C sing 1.34 N N
23 C8 C7 C C sing 1.54 N N
24 C6 O3 C O doub 1.22 N N
25 C6 N2 C N sing 1.34 N N
26 C7 N2 C N sing 1.47 N N
27 N2 C4 N C sing 1.4 N N
28 C4 C3 C C doub 1.4 N Y
29 C4 C5 C C sing 1.39 N Y
30 C3 C2 C C sing 1.38 N Y
31 C5 C1 C C doub 1.39 N Y
32 C2 N1 C N doub 1.32 N Y
33 C1 N1 C N sing 1.32 N Y
34 C1 N4 C N sing 1.39 N N
35 C15 H20 C H sing 1.08 N N
36 C16 H21 C H sing 1.08 N N
37 C17 H22 C H sing 1.08 N N
38 C13 H19 C H sing 1.09 N N
39 C13 H18 C H sing 1.09 N N
40 C7 H4 C H sing 1.09 N N
41 C7 H5 C H sing 1.09 N N
42 C10 H12 C H sing 1.09 N N
43 C10 H13 C H sing 1.09 N N
44 C9 H10 C H sing 1.09 N N
45 C9 H11 C H sing 1.09 N N
46 C8 H7 C H sing 1.09 N N
47 C8 H6 C H sing 1.09 N N
48 C2 H1 C H sing 1.08 N N
49 C5 H3 C H sing 1.08 N N
50 C3 H2 C H sing 1.08 N N
51 C22 H25 C H sing 1.09 N N
52 C22 H24 C H sing 1.09 N N
53 C22 H26 C H sing 1.09 N N
54 C11 H14 C H sing 1.09 N N
55 C11 H15 C H sing 1.09 N N
56 C12 H16 C H sing 1.09 N N
57 C12 H17 C H sing 1.09 N N
58 C19 H23 C H sing 1.08 N N
59 N4 H9 N H sing 0.97 N N
60 N4 H8 N H sing 0.97 N N



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 Bound ligand 1 1