Chemical Components in the PDB

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EF5 : Summary

Code

EF5

One-letter code

X

Molecule name

2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide

Formula

C26 H22 N2 O4 S2

Formal charge

0

Molecular weight

490.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1
SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4

IUPAC InChI

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

MDMLFHGEDDZHNU-UHFFFAOYSA-N
EF5

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-16

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O18 S16 O S doub 1.42 N N
2 O17 S16 O S doub 1.42 N N
3 S16 C33 S C sing 1.81 N N
4 S16 C13 S C sing 1.76 N N
5 C33 C34 C C sing 1.53 N N
6 C13 C14 C C doub 1.38 N Y
7 C13 C12 C C sing 1.38 N Y
8 C14 C15 C C sing 1.38 N Y
9 C12 C11 C C doub 1.38 N Y
10 C15 C10 C C doub 1.38 N Y
11 C11 C10 C C sing 1.38 N Y
12 C10 C9 C C sing 1.51 N N
13 C9 C7 C C sing 1.51 N N
14 C24 C23 C C doub 1.38 N Y
15 C24 C25 C C sing 1.38 N Y
16 C7 N6 C N sing 1.35 N N
17 C7 O8 C O doub 1.21 N N
18 C23 C22 C C sing 1.4 N Y
19 N6 C3 N C sing 1.38 N N
20 N2 C3 N C doub 1.3 N Y
21 N2 C1 N C sing 1.32 N Y
22 C3 S4 C S sing 1.71 N Y
23 C31 C32 C C doub 1.38 N Y
24 C31 C30 C C sing 1.38 N Y
25 C25 C26 C C doub 1.38 N Y
26 C32 C20 C C sing 1.4 N Y
27 C22 C1 C C sing 1.48 N N
28 C22 C27 C C doub 1.39 N Y
29 C1 C5 C C doub 1.38 N Y
30 S4 C5 S C sing 1.76 N Y
31 C5 C19 C C sing 1.42 N N
32 C30 C29 C C doub 1.38 N Y
33 C26 C27 C C sing 1.38 N Y
34 C20 C19 C C sing 1.48 N N
35 C20 C28 C C doub 1.4 N Y
36 C19 O21 C O doub 1.22 N N
37 C29 C28 C C sing 1.38 N Y
38 C11 H1 C H sing 1.08 N N
39 C12 H2 C H sing 1.08 N N
40 C14 H3 C H sing 1.08 N N
41 C15 H4 C H sing 1.08 N N
42 C23 H5 C H sing 1.08 N N
43 C24 H6 C H sing 1.08 N N
44 C25 H7 C H sing 1.08 N N
45 C26 H8 C H sing 1.08 N N
46 C27 H9 C H sing 1.08 N N
47 C28 H10 C H sing 1.08 N N
48 C29 H11 C H sing 1.08 N N
49 C30 H12 C H sing 1.08 N N
50 N6 H13 N H sing 0.97 N N
51 C9 H14 C H sing 1.09 N N
52 C9 H15 C H sing 1.09 N N
53 C31 H16 C H sing 1.08 N N
54 C32 H17 C H sing 1.08 N N
55 C33 H18 C H sing 1.09 N N
56 C33 H19 C H sing 1.09 N N
57 C34 H20 C H sing 1.09 N N
58 C34 H21 C H sing 1.09 N N
59 C34 H22 C H sing 1.09 N N



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 Bound ligand 2 1