![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
8Y5 : Summary
Code ![](/pdbe/static/images/help.png)
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8Y5
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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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~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
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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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C27 H23 N3 O4 S2
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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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517.619 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 |
CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N |
Canonical SMILES
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CACTVS |
3.385 |
CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | JXRNAZFJZOAFOB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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59 (36 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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2017-03-23
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Last modified at ![](/pdbe/static/images/help.png)
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2018-08-17
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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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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
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](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724433330607) |
Bound ligand
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1 |
1 |
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