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EF5 : Summary
Code ![](/pdbe/static/images/help.png)
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EF5
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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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2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]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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C26 H22 N2 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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490.594 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)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4 |
Canonical SMILES
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CACTVS |
3.385 |
CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MDMLFHGEDDZHNU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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56 (34 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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2018-03-16
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-13
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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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EF5 : Atoms of Molecule
Total Number of Atoms: 56
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
3.424 |
1.122 |
-0.209 |
2 |
C3 |
C |
C2 |
N |
Y |
N |
0 |
1.255 |
1.557 |
0.101 |
3 |
C11 |
C |
C3 |
N |
Y |
N |
0 |
-4.033 |
1.036 |
1.569 |
4 |
C12 |
C |
C4 |
N |
Y |
N |
0 |
-5.189 |
0.301 |
1.381 |
5 |
C13 |
C |
C5 |
N |
Y |
N |
0 |
-5.849 |
0.35 |
0.168 |
6 |
C14 |
C |
C6 |
N |
Y |
N |
0 |
-5.353 |
1.133 |
-0.858 |
7 |
C15 |
C |
C7 |
N |
Y |
N |
0 |
-4.198 |
1.868 |
-0.67 |
8 |
C19 |
C |
C8 |
N |
N |
N |
0 |
3.696 |
-1.194 |
-1.097 |
9 |
C20 |
C |
C9 |
N |
Y |
N |
0 |
4.253 |
-2.169 |
-0.134 |
10 |
C22 |
C |
C10 |
N |
Y |
N |
0 |
4.867 |
1.452 |
-0.191 |
11 |
C23 |
C |
C11 |
N |
Y |
N |
0 |
5.687 |
1.069 |
-1.253 |
12 |
C24 |
C |
C12 |
N |
Y |
N |
0 |
7.031 |
1.379 |
-1.229 |
13 |
C25 |
C |
C13 |
N |
Y |
N |
0 |
7.567 |
2.067 |
-0.156 |
14 |
C26 |
C |
C14 |
N |
Y |
N |
0 |
6.759 |
2.45 |
0.901 |
15 |
C27 |
C |
C15 |
N |
Y |
N |
0 |
5.412 |
2.151 |
0.886 |
16 |
C28 |
C |
C16 |
N |
Y |
N |
0 |
5.105 |
-3.183 |
-0.577 |
17 |
C29 |
C |
C17 |
N |
Y |
N |
0 |
5.622 |
-4.089 |
0.326 |
18 |
C30 |
C |
C18 |
N |
Y |
N |
0 |
5.297 |
-3.995 |
1.668 |
19 |
N2 |
N |
N1 |
N |
Y |
N |
0 |
2.487 |
1.965 |
0.169 |
20 |
S4 |
S |
S1 |
N |
Y |
N |
0 |
1.175 |
-0.046 |
-0.485 |
21 |
C5 |
C |
C19 |
N |
Y |
N |
0 |
2.93 |
-0.099 |
-0.631 |
22 |
N6 |
N |
N2 |
N |
N |
N |
0 |
0.156 |
2.316 |
0.461 |
23 |
C7 |
C |
C20 |
N |
N |
N |
0 |
-1.083 |
1.798 |
0.359 |
24 |
O8 |
O |
O1 |
N |
N |
N |
0 |
-1.236 |
0.666 |
-0.049 |
25 |
C9 |
C |
C21 |
N |
N |
N |
0 |
-2.281 |
2.625 |
0.751 |
26 |
C10 |
C |
C22 |
N |
Y |
N |
0 |
-3.537 |
1.819 |
0.544 |
27 |
S16 |
S |
S2 |
N |
N |
N |
0 |
-7.322 |
-0.587 |
-0.072 |
28 |
O17 |
O |
O2 |
N |
N |
N |
0 |
-7.859 |
-0.735 |
1.235 |
29 |
O18 |
O |
O3 |
N |
N |
N |
0 |
-8.029 |
0.124 |
-1.079 |
30 |
O21 |
O |
O4 |
N |
N |
N |
0 |
3.898 |
-1.333 |
-2.29 |
31 |
C31 |
C |
C23 |
N |
Y |
N |
0 |
4.453 |
-2.992 |
2.113 |
32 |
C32 |
C |
C24 |
N |
Y |
N |
0 |
3.934 |
-2.077 |
1.222 |
33 |
C33 |
C |
C25 |
N |
N |
N |
0 |
-6.744 |
-2.184 |
-0.708 |
34 |
C34 |
C |
C26 |
N |
N |
N |
0 |
-7.945 |
-3.098 |
-0.96 |
35 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.519 |
1.001 |
2.519 |
36 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.576 |
-0.311 |
2.182 |
37 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-5.869 |
1.171 |
-1.806 |
38 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.81 |
2.48 |
-1.471 |
39 |
H5 |
H |
H5 |
N |
N |
N |
0 |
5.27 |
0.53 |
-2.091 |
40 |
H6 |
H |
H6 |
N |
N |
N |
0 |
7.667 |
1.083 |
-2.051 |
41 |
H7 |
H |
H7 |
N |
N |
N |
0 |
8.62 |
2.307 |
-0.142 |
42 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-2.319 |
3.523 |
0.134 |
43 |
H8 |
H |
H8 |
N |
N |
N |
0 |
7.183 |
2.987 |
1.736 |
44 |
H9 |
H |
H9 |
N |
N |
N |
0 |
4.782 |
2.455 |
1.709 |
45 |
H10 |
H |
H10 |
N |
N |
N |
0 |
5.359 |
-3.257 |
-1.624 |
46 |
H11 |
H |
H11 |
N |
N |
N |
0 |
6.28 |
-4.874 |
-0.015 |
47 |
H12 |
H |
H12 |
N |
N |
N |
0 |
5.704 |
-4.707 |
2.371 |
48 |
H13 |
H |
H13 |
N |
N |
N |
0 |
0.278 |
3.222 |
0.787 |
49 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.199 |
2.908 |
1.8 |
50 |
H16 |
H |
H16 |
N |
N |
N |
0 |
4.207 |
-2.922 |
3.162 |
51 |
H17 |
H |
H17 |
N |
N |
N |
0 |
3.276 |
-1.295 |
1.57 |
52 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-6.203 |
-2.03 |
-1.642 |
53 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-6.081 |
-2.648 |
0.022 |
54 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-8.485 |
-3.253 |
-0.026 |
55 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-8.608 |
-2.634 |
-1.69 |
56 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-7.598 |
-4.058 |
-1.342 |
EF5 : Chemical Bonds
Total Number of Bonds: 59
EF5 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EF5 |
6g05 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724447484568) |
Bound ligand
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2 |
1 |
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