Chemical Components in the PDB

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DN0 : Summary

Code

DN0

One-letter code

X

Molecule name

2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide

Formula

C26 H29 N3 O3

Formal charge

0

Molecular weight

431.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(Cc1ccc(cn1)c2ccc(OCCN3CCOCC3)cc2)NCc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)OCCN4CCOCC4
Canonical SMILES CACTVS 3.385 O=C(Cc1ccc(cn1)c2ccc(OCCN3CCOCC3)cc2)NCc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)OCCN4CCOCC4

IUPAC InChI

InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)

IUPAC InChI key

HUNGUWOZPQBXGX-UHFFFAOYSA-N
DN0

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-15

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned



DN0 : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -4.105 -0.92 0.491
2 C13 C C2 N Y N 0 -1.36 -1.133 0.18
3 C15 C C3 N Y N 0 -3.258 -0.527 1.519
4 C17 C C4 N Y N 0 0.653 -1.748 -1.173
5 C21 C C5 N Y N 0 0.971 -0.854 1.036
6 C22 C C6 N N N 0 4.317 -1.532 -0.323
7 C26 C C7 N N N 0 6.863 1.281 0.185
8 C28 C C8 N Y N 0 8.985 1.409 -1.138
9 C01 C C9 N N N 0 -8.125 2.594 -0.983
10 C03 C C10 N N N 0 -9.591 2.096 0.845
11 C04 C C11 N N N 0 -9.361 0.595 0.635
12 C06 C C12 N N N 0 -7.881 1.1 -1.211
13 C07 C C13 N N N 0 -7.739 -1.047 -0.099
14 C08 C C14 N N N 0 -6.263 -1.238 -0.454
15 C11 C C15 N Y N 0 -3.579 -1.424 -0.691
16 C12 C C16 N Y N 0 -2.213 -1.531 -0.848
17 C14 C C17 N Y N 0 -1.892 -0.631 1.367
18 C16 C C18 N Y N 0 0.109 -1.246 0.013
19 C18 C C19 N Y N 0 2.03 -1.839 -1.277
20 C19 C C20 N Y N 0 2.817 -1.434 -0.214
21 C23 C C21 N N N 0 4.93 -0.183 -0.045
22 C27 C C22 N Y N 0 8.363 1.183 0.076
23 C29 C C23 N Y N 0 10.36 1.314 -1.238
24 C30 C C24 N Y N 0 11.114 0.993 -0.125
25 C31 C C25 N Y N 0 10.493 0.768 1.089
26 C32 C C26 N Y N 0 9.118 0.869 1.191
27 N05 N N1 N N N 0 -8.022 0.385 0.066
28 O02 O O1 N N N 0 -9.419 2.777 -0.4
29 N20 N N2 N Y N 0 2.275 -0.965 0.893
30 N25 N N3 N N N 0 6.268 -0.03 -0.086
31 O09 O O2 N N N 0 -5.451 -0.815 0.644
32 O24 O O3 N N N 0 4.218 0.764 0.216
33 H151 H H1 N N N 0 -3.671 -0.139 2.439
34 H171 H H2 N N N 0 0.014 -2.061 -1.986
35 H211 H H3 N N N 0 0.564 -0.465 1.958
36 H222 H H4 N N N 0 4.687 -2.256 0.403
37 H221 H H5 N N N 0 4.589 -1.854 -1.328
38 H261 H H6 N N N 0 6.592 1.603 1.19
39 H262 H H7 N N N 0 6.493 2.005 -0.541
40 H281 H H8 N N N 0 8.395 1.655 -2.009
41 H012 H H9 N N N 0 -7.364 2.989 -0.31
42 H011 H H10 N N N 0 -8.078 3.12 -1.936
43 H032 H H11 N N N 0 -10.604 2.262 1.213
44 H031 H H12 N N N 0 -8.873 2.477 1.571
45 H041 H H13 N N N 0 -9.435 0.079 1.592
46 H042 H H14 N N N 0 -10.113 0.204 -0.05
47 H061 H H15 N N N 0 -8.61 0.717 -1.925
48 H062 H H16 N N N 0 -6.875 0.951 -1.603
49 H072 H H17 N N N 0 -8.36 -1.451 -0.898
50 H071 H H18 N N N 0 -7.959 -1.57 0.832
51 H082 H H19 N N N 0 -6.073 -2.29 -0.662
52 H081 H H20 N N N 0 -6.021 -0.643 -1.334
53 H111 H H21 N N N 0 -4.24 -1.733 -1.487
54 H121 H H22 N N N 0 -1.804 -1.921 -1.769
55 H141 H H23 N N N 0 -1.234 -0.321 2.165
56 H181 H H24 N N N 0 2.485 -2.222 -2.178
57 H291 H H25 N N N 0 10.846 1.49 -2.187
58 H301 H H26 N N N 0 12.188 0.914 -0.205
59 H311 H H27 N N N 0 11.082 0.517 1.959
60 H321 H H28 N N N 0 8.632 0.693 2.14
61 H251 H H30 N N N 0 6.837 -0.787 -0.294



DN0 : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C30 C31 C C doub 1.38 N Y
2 C30 C29 C C sing 1.38 N Y
3 C31 C32 C C sing 1.38 N Y
4 C29 C28 C C doub 1.38 N Y
5 C32 C27 C C doub 1.38 N Y
6 C28 C27 C C sing 1.38 N Y
7 C27 C26 C C sing 1.51 N N
8 C26 N25 C N sing 1.46 N N
9 N25 C23 N C sing 1.35 N N
10 C22 C23 C C sing 1.51 N N
11 C22 C19 C C sing 1.51 N N
12 C23 O24 C O doub 1.21 N N
13 C19 C18 C C doub 1.38 N Y
14 C19 N20 C N sing 1.32 N Y
15 C18 C17 C C sing 1.38 N Y
16 N20 C21 N C doub 1.32 N Y
17 C17 C16 C C doub 1.4 N Y
18 C21 C16 C C sing 1.39 N Y
19 C16 C13 C C sing 1.48 N N
20 C13 C14 C C doub 1.39 N Y
21 C13 C12 C C sing 1.39 N Y
22 C14 C15 C C sing 1.38 N Y
23 C12 C11 C C doub 1.38 N Y
24 C15 C10 C C doub 1.39 N Y
25 C11 C10 C C sing 1.39 N Y
26 C10 O09 C O sing 1.36 N N
27 C04 C03 C C sing 1.53 N N
28 C04 N05 C N sing 1.47 N N
29 C03 O02 C O sing 1.43 N N
30 O09 C08 O C sing 1.43 N N
31 C08 C07 C C sing 1.53 N N
32 C07 N05 C N sing 1.47 N N
33 N05 C06 N C sing 1.47 N N
34 O02 C01 O C sing 1.43 N N
35 C06 C01 C C sing 1.53 N N
36 C15 H151 C H sing 1.08 N N
37 C17 H171 C H sing 1.08 N N
38 C21 H211 C H sing 1.08 N N
39 C22 H222 C H sing 1.09 N N
40 C22 H221 C H sing 1.09 N N
41 C26 H261 C H sing 1.09 N N
42 C26 H262 C H sing 1.09 N N
43 C28 H281 C H sing 1.08 N N
44 C01 H012 C H sing 1.09 N N
45 C01 H011 C H sing 1.09 N N
46 C03 H032 C H sing 1.09 N N
47 C03 H031 C H sing 1.09 N N
48 C04 H041 C H sing 1.09 N N
49 C04 H042 C H sing 1.09 N N
50 C06 H061 C H sing 1.09 N N
51 C06 H062 C H sing 1.09 N N
52 C07 H072 C H sing 1.09 N N
53 C07 H071 C H sing 1.09 N N
54 C08 H082 C H sing 1.09 N N
55 C08 H081 C H sing 1.09 N N
56 C11 H111 C H sing 1.08 N N
57 C12 H121 C H sing 1.08 N N
58 C14 H141 C H sing 1.08 N N
59 C18 H181 C H sing 1.08 N N
60 C29 H291 C H sing 1.08 N N
61 C30 H301 C H sing 1.08 N N
62 C31 H311 C H sing 1.08 N N
63 C32 H321 C H sing 1.08 N N
64 N25 H251 N H sing 0.97 N N



DN0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
DN0 6knz Open in New Window Bound ligand 2 1