Chemical Components in the PDB

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8Y5 : Summary

Code

8Y5

One-letter code

X

Molecule name

~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

Formula

C27 H23 N3 O4 S2

Formal charge

0

Molecular weight

517.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1
SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N

IUPAC InChI

InChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31)

IUPAC InChI key

JXRNAZFJZOAFOB-UHFFFAOYSA-N
8Y5

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-23

Last modified at

2018-08-17

Status

Released

Obsoleted

Not Assigned



8Y5 : Atoms of Molecule

Total Number of Atoms: 59
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 4.983 5.06 1.238
2 C2 C C2 N Y N 0 4.882 3.639 -2.19
3 C3 C C3 N Y N 0 5.913 -4.228 0.586
4 C7 C C4 N Y N 0 -4.423 -0.408 -1.55
5 C8 C C5 N Y N 0 -4.845 -1.786 0.361
6 C9 C C6 N Y N 0 -5.478 0.411 -1.193
7 C10 C C7 N Y N 0 -5.904 -0.971 0.715
8 C11 C C8 N Y N 0 5.559 2.838 0.379
9 C12 C C9 N Y N 0 1.852 -2.656 -0.287
10 C13 C C10 N Y N 0 6.89 -3.294 0.302
11 C14 C C11 N Y N 0 2.493 -0.938 1.108
12 C15 C C12 N Y N 0 5.103 4.137 0.15
13 C16 C C13 N Y N 0 4.284 -2.494 0.376
14 C19 C C14 N Y N 0 5.677 1.955 -0.675
15 C20 C C15 N Y N 0 -6.219 0.129 -0.06
16 C21 C C16 N Y N 0 5.33 -1.607 0.096
17 C22 C C17 N Y N 0 0.647 -2.092 -0.147
18 C24 C C18 N N N 0 -10.246 1.281 -0.125
19 C27 C C19 N N N 0 -9.0 0.454 -0.447
20 N29 N N1 N Y N 0 6.58 -2.032 0.069
21 C4 C C20 N Y N 0 4.764 4.533 -1.146
22 C5 C C21 N Y N 0 4.585 -3.833 0.626
23 C6 C C22 N Y N 0 5.334 2.352 -1.955
24 C17 C C23 N Y N 0 2.879 -2.018 0.407
25 C18 C C24 N Y N 0 -4.108 -1.508 -0.775
26 C23 C C25 N N N 0 -1.692 -1.905 -0.528
27 C25 C C26 N N N 0 -2.962 -2.404 -1.168
28 C26 C C27 N N N 0 6.169 0.552 -0.429
29 N28 N N2 N N N 0 4.888 5.792 2.102
30 N30 N N3 N N N 0 -0.53 -2.554 -0.74
31 O31 O O1 N N N 0 -1.716 -0.918 0.178
32 O32 O O2 N N N 0 -7.675 1.006 1.802
33 O33 O O3 N N N 0 -7.234 2.435 -0.169
34 O34 O O4 N N N 0 5.058 -0.301 -0.15
35 S35 S S1 N Y N 0 0.766 -0.682 0.897
36 S36 S S2 N N N 0 -7.563 1.173 0.395
37 H1 H H1 N N N 0 4.615 3.942 -3.191
38 H2 H H2 N N N 0 6.181 -5.258 0.771
39 H3 H H3 N N N 0 -3.847 -0.19 -2.438
40 H4 H H4 N N N 0 -4.6 -2.646 0.967
41 H5 H H5 N N N 0 -5.725 1.27 -1.799
42 H6 H H6 N N N 0 -6.485 -1.194 1.598
43 H7 H H7 N N N 0 5.82 2.524 1.379
44 H8 H H8 N N N 0 2.015 -3.538 -0.888
45 H9 H H9 N N N 0 7.925 -3.602 0.27
46 H10 H H10 N N N 0 3.145 -0.317 1.705
47 H11 H H11 N N N 0 -10.417 1.278 0.951
48 H12 H H12 N N N 0 -10.1 2.306 -0.467
49 H13 H H13 N N N 0 -11.11 0.849 -0.631
50 H14 H H14 N N N 0 -9.146 -0.571 -0.105
51 H15 H H15 N N N 0 -8.83 0.457 -1.523
52 H19 H H19 N N N 0 -3.164 -3.421 -0.831
53 H16 H H16 N N N 0 4.411 5.537 -1.33
54 H17 H H17 N N N 0 3.803 -4.544 0.846
55 H18 H H18 N N N 0 5.42 1.655 -2.775
56 H20 H H20 N N N 0 -2.85 -2.396 -2.252
57 H21 H H21 N N N 0 6.692 0.191 -1.315
58 H22 H H22 N N N 0 6.852 0.55 0.421
59 H23 H H23 N N N 0 -0.512 -3.343 -1.304



8Y5 : Chemical Bonds

Total Number of Bonds: 62
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N28 C1 N C trip 1.14 N N
2 C3 C13 C C doub 1.38 N Y
3 C3 C5 C C sing 1.39 N Y
4 C13 N29 C N sing 1.32 N Y
5 C1 C15 C C sing 1.43 N N
6 O32 S36 O S doub 1.42 N N
7 C5 C16 C C doub 1.39 N Y
8 N29 C21 N C doub 1.32 N Y
9 C24 C27 C C sing 1.53 N N
10 C15 C11 C C doub 1.4 N Y
11 C15 C4 C C sing 1.4 N Y
12 C11 C19 C C sing 1.38 N Y
13 C27 S36 C S sing 1.81 N N
14 C21 C16 C C sing 1.4 N Y
15 C21 O34 C O sing 1.36 N N
16 S36 O33 S O doub 1.42 N N
17 S36 C20 S C sing 1.76 N N
18 C16 C17 C C sing 1.48 N N
19 C4 C2 C C doub 1.38 N Y
20 C9 C20 C C doub 1.38 N Y
21 C9 C7 C C sing 1.38 N Y
22 C19 C26 C C sing 1.51 N N
23 C19 C6 C C doub 1.38 N Y
24 O34 C26 O C sing 1.43 N N
25 C17 C12 C C sing 1.39 N Y
26 C17 C14 C C doub 1.34 N Y
27 C20 C10 C C sing 1.38 N Y
28 C2 C6 C C sing 1.38 N Y
29 C12 C22 C C doub 1.34 N Y
30 C7 C18 C C doub 1.38 N Y
31 C14 S35 C S sing 1.76 N Y
32 C22 S35 C S sing 1.76 N Y
33 C22 N30 C N sing 1.4 N N
34 C10 C8 C C doub 1.38 N Y
35 C18 C8 C C sing 1.38 N Y
36 C18 C25 C C sing 1.51 N N
37 N30 C23 N C sing 1.35 N N
38 C23 C25 C C sing 1.51 N N
39 C23 O31 C O doub 1.21 N N
40 C2 H1 C H sing 1.08 N N
41 C3 H2 C H sing 1.08 N N
42 C7 H3 C H sing 1.08 N N
43 C8 H4 C H sing 1.08 N N
44 C9 H5 C H sing 1.08 N N
45 C10 H6 C H sing 1.08 N N
46 C11 H7 C H sing 1.08 N N
47 C12 H8 C H sing 1.08 N N
48 C13 H9 C H sing 1.08 N N
49 C14 H10 C H sing 1.08 N N
50 C24 H11 C H sing 1.09 N N
51 C24 H12 C H sing 1.09 N N
52 C24 H13 C H sing 1.09 N N
53 C27 H14 C H sing 1.09 N N
54 C27 H15 C H sing 1.09 N N
55 C4 H16 C H sing 1.08 N N
56 C5 H17 C H sing 1.08 N N
57 C6 H18 C H sing 1.08 N N
58 C25 H19 C H sing 1.09 N N
59 C25 H20 C H sing 1.09 N N
60 C26 H21 C H sing 1.09 N N
61 C26 H22 C H sing 1.09 N N
62 N30 H23 N H sing 0.97 N N



8Y5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8Y5 5nib Open in New Window Bound ligand 1 1