Chemical Components in the PDB

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L7U : Summary

Code

L7U

One-letter code

X

Molecule name

~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 ~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide

Formula

C26 H37 N3 O3 S2

Formal charge

0

Molecular weight

503.72 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)[CH](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CC(c1ccc2cc(ccc2c1)OC)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
Canonical SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
Canonical SMILES OpenEye OEToolkits 3.1.0.0 C[C@H](c1ccc2cc(ccc2c1)OC)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C

IUPAC InChI

InChI=1S/C26H37N3O3S2/c1-19(21-5-6-23-18-24(32-4)8-7-22(23)17-21)26(31)29-12-9-20(10-13-29)25(30)27-11-15-33-34-16-14-28(2)3/h5-8,17-20H,9-16H2,1-4H3,(H,27,30)/t19-/m1/s1

IUPAC InChI key

DZVLAKKQKOIIMO-LJQANCHMSA-N
L7U

wwPDB Information

Atom count

71 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-20

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned



L7U : Atoms of Molecule

Total Number of Atoms: 71
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 9.518 -4.365 -1.374
2 C10 C C2 N N N 0 2.919 2.189 0.484
3 C11 C C3 N N N 0 0.683 2.211 1.482
4 C12 C C4 N N N 0 -0.575 1.748 0.74
5 C13 C C5 N N N 0 -1.079 2.882 -0.156
6 C14 C C6 N N N 0 -2.336 2.442 -0.862
7 C15 C C7 N N N 0 -4.642 1.656 -0.833
8 C16 C C8 N N N 0 -5.713 1.306 0.202
9 C17 C C9 N N N 0 -0.008 3.231 -1.191
10 C18 C C10 N N N 0 1.256 3.711 -0.471
11 C19 C C11 N Y N 0 5.74 1.267 0.928
12 C2 C C12 N Y N 0 8.331 -2.451 -0.612
13 C20 C C13 N Y N 0 6.944 0.766 0.538
14 C21 C C14 N Y N 0 7.045 -0.584 0.158
15 C22 C C15 N Y N 0 8.27 -1.135 -0.25
16 C3 C C16 N Y N 0 7.189 -3.257 -0.582
17 C4 C C17 N Y N 0 5.988 -2.753 -0.192
18 C5 C C18 N Y N 0 5.888 -1.403 0.188
19 C6 C C19 N Y N 0 4.663 -0.849 0.596
20 C7 C C20 N Y N 0 4.604 0.461 0.962
21 C8 C C21 R N N 0 3.288 1.05 1.4
22 C9 C C22 N N N 0 3.413 1.569 2.834
23 N1 N N1 N N N 0 1.666 2.685 0.498
24 N2 N N2 N N N 0 -3.42 2.083 -0.147
25 O1 O O1 N N N 0 9.517 -2.984 -1.007
26 O2 O O2 N N N 0 3.749 2.659 -0.265
27 O3 O O3 N N N 0 -2.371 2.411 -2.074
28 H2 H H2 N N N 0 10.525 -4.662 -1.668
29 S1 S S1 N N N 0 -7.226 0.777 -0.647
30 H3 H H1 N N N 0 8.835 -4.519 -2.209
31 H1 H H3 N N N 0 9.195 -4.967 -0.524
32 H11 H H4 N N N 0 0.428 3.022 2.164
33 H12 H H5 N N N 0 1.104 1.379 2.047
34 H13 H H6 N N N 0 -0.336 0.879 0.127
35 H14 H H7 N N N 0 -1.347 1.484 1.462
36 H15 H H8 N N N 0 -1.294 3.759 0.455
37 H18 H H9 N N N 0 -4.428 0.779 -1.444
38 H17 H H10 N N N 0 -5.002 2.464 -1.47
39 H20 H H11 N N N 0 -5.353 0.499 0.84
40 H19 H H12 N N N 0 -5.927 2.183 0.813
41 H22 H H13 N N N 0 0.225 2.348 -1.786
42 H23 H H14 N N N 0 -0.377 4.023 -1.844
43 H24 H H15 N N N 0 2.054 3.866 -1.197
44 H25 H H16 N N N 0 1.047 4.644 0.051
45 H26 H H17 N N N 0 5.665 2.304 1.219
46 H27 H H18 N N N 0 7.816 1.402 0.52
47 H28 H H19 N N N 0 9.159 -0.523 -0.277
48 H4 H H20 N N N 0 7.261 -4.294 -0.874
49 H5 H H21 N N N 0 5.113 -3.387 -0.174
50 H6 H H22 N N N 0 3.773 -1.461 0.624
51 H7 H H23 N N N 0 2.514 0.284 1.357
52 H9 H H24 N N N 0 4.099 2.415 2.855
53 H8 H H25 N N N 0 2.434 1.885 3.193
54 H10 H H26 N N N 0 3.796 0.775 3.475
55 H16 H H27 N N N 0 -3.392 2.108 0.823
56 S2 S S2 N N Y 0 -6.698 -1.039 -1.439
57 C24 C C24 N N Y 0 -6.998 -2.185 -0.067
58 C25 C C25 N N Y 0 -8.505 -2.313 0.171
59 N3 N N3 N N Y 0 -8.748 -3.242 1.283
60 C27 C C27 N N Y 0 -10.157 -3.211 1.696
61 C28 C C28 N N Y 0 -8.333 -4.606 0.93
62 H21 H H28 N N Y 0 -6.585 -3.164 -0.313
63 H29 H H29 N N Y 0 -6.519 -1.806 0.836
64 H30 H H30 N N Y 0 -8.918 -1.335 0.418
65 H31 H H31 N N Y 0 -8.984 -2.693 -0.731
66 H32 H H32 N N Y 0 -10.788 -3.499 0.856
67 H33 H H33 N N Y 0 -10.309 -3.908 2.521
68 H34 H H34 N N Y 0 -10.419 -2.203 2.019
69 H35 H H35 N N Y 0 -7.268 -4.613 0.695
70 H36 H H36 N N Y 0 -8.524 -5.273 1.771
71 H37 H H37 N N Y 0 -8.898 -4.945 0.062



L7U : Chemical Bonds

Total Number of Bonds: 73
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C15 C C sing 1.53 N N
2 C16 S1 C S sing 1.81 N N
3 C15 N2 C N sing 1.46 N N
4 N2 C14 N C sing 1.35 N N
5 O3 C14 O C doub 1.21 N N
6 C14 C13 C C sing 1.51 N N
7 C13 C17 C C sing 1.53 N N
8 C13 C12 C C sing 1.53 N N
9 C17 C18 C C sing 1.53 N N
10 C12 C11 C C sing 1.53 N N
11 C1 O1 C O sing 1.43 N N
12 O1 C2 O C sing 1.36 N N
13 C18 N1 C N sing 1.47 N N
14 C11 N1 C N sing 1.47 N N
15 C3 C2 C C doub 1.4 N Y
16 C3 C4 C C sing 1.36 N Y
17 C2 C22 C C sing 1.37 N Y
18 N1 C10 N C sing 1.35 N N
19 C4 C5 C C doub 1.41 N Y
20 C22 C21 C C doub 1.4 N Y
21 C5 C21 C C sing 1.42 N Y
22 C5 C6 C C sing 1.4 N Y
23 C21 C20 C C sing 1.41 N Y
24 C6 C7 C C doub 1.36 N Y
25 C20 C19 C C doub 1.36 N Y
26 C10 O2 C O doub 1.21 N N
27 C10 C8 C C sing 1.51 N N
28 C7 C19 C C sing 1.39 N Y
29 C7 C8 C C sing 1.51 N N
30 C8 C9 C C sing 1.53 N N
31 C1 H3 C H sing 1.09 N N
32 C1 H2 C H sing 1.09 N N
33 C1 H1 C H sing 1.09 N N
34 C11 H11 C H sing 1.09 N N
35 C11 H12 C H sing 1.09 N N
36 C12 H13 C H sing 1.09 N N
37 C12 H14 C H sing 1.09 N N
38 C13 H15 C H sing 1.09 N N
39 C15 H18 C H sing 1.09 N N
40 C15 H17 C H sing 1.09 N N
41 C16 H20 C H sing 1.09 N N
42 C16 H19 C H sing 1.09 N N
43 C17 H22 C H sing 1.09 N N
44 C17 H23 C H sing 1.09 N N
45 C18 H24 C H sing 1.09 N N
46 C18 H25 C H sing 1.09 N N
47 C19 H26 C H sing 1.08 N N
48 C20 H27 C H sing 1.08 N N
49 C22 H28 C H sing 1.08 N N
50 C3 H4 C H sing 1.08 N N
51 C4 H5 C H sing 1.08 N N
52 C6 H6 C H sing 1.08 N N
53 C8 H7 C H sing 1.09 N N
54 C9 H9 C H sing 1.09 N N
55 C9 H8 C H sing 1.09 N N
56 C9 H10 C H sing 1.09 N N
57 N2 H16 N H sing 0.97 N N
58 S1 S2 S S sing 2.05 N N
59 S2 C24 S C sing 1.81 N N
60 C24 C25 C C sing 1.53 N N
61 C25 N3 C N sing 1.47 N N
62 N3 C27 N C sing 1.47 N N
63 N3 C28 N C sing 1.47 N N
64 C24 H21 C H sing 1.09 N N
65 C24 H29 C H sing 1.09 N N
66 C25 H30 C H sing 1.09 N N
67 C25 H31 C H sing 1.09 N N
68 C27 H32 C H sing 1.09 N N
69 C27 H33 C H sing 1.09 N N
70 C27 H34 C H sing 1.09 N N
71 C28 H35 C H sing 1.09 N N
72 C28 H36 C H sing 1.09 N N
73 C28 H37 C H sing 1.09 N N



L7U : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
L7U 8a68 Open in New Window Bound ligand 1 1