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E3H : Summary
Code ![](/pdbe/static/images/help.png)
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E3H
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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}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
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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 H26 N2 O6
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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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474.505 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 |
CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HJDBFGUURXLNGK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (35 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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2018-02-15
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Last modified at ![](/pdbe/static/images/help.png)
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2018-08-24
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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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E3H : Atoms of Molecule
Total Number of Atoms: 61
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAA |
C |
C1 |
N |
N |
N |
0 |
-1.399 |
4.541 |
3.036 |
2 |
CAB |
C |
C2 |
N |
N |
N |
0 |
1.861 |
-6.539 |
-0.906 |
3 |
CAC |
C |
C3 |
N |
N |
N |
0 |
-5.373 |
-1.219 |
-2.385 |
4 |
CAD |
C |
C4 |
N |
N |
N |
0 |
1.911 |
-2.409 |
2.997 |
5 |
CAH |
C |
C5 |
N |
Y |
N |
0 |
6.546 |
3.273 |
-1.4 |
6 |
CAI |
C |
C6 |
N |
Y |
N |
0 |
5.789 |
4.208 |
-0.785 |
7 |
CAJ |
C |
C7 |
N |
Y |
N |
0 |
5.762 |
2.113 |
-1.509 |
8 |
CAK |
C |
C8 |
N |
Y |
N |
0 |
-5.183 |
1.901 |
-0.126 |
9 |
CAL |
C |
C9 |
N |
Y |
N |
0 |
-4.271 |
2.567 |
0.66 |
10 |
CAM |
C |
C10 |
N |
Y |
N |
0 |
-0.096 |
1.437 |
-0.131 |
11 |
CAN |
C |
C11 |
N |
Y |
N |
0 |
1.495 |
-0.331 |
0.225 |
12 |
CAO |
C |
C12 |
N |
Y |
N |
0 |
-0.867 |
-0.797 |
0.344 |
13 |
CAP |
C |
C13 |
N |
Y |
N |
0 |
-3.466 |
0.326 |
-0.791 |
14 |
CAQ |
C |
C14 |
N |
N |
N |
0 |
-2.542 |
3.929 |
2.223 |
15 |
CAR |
C |
C15 |
N |
N |
N |
0 |
0.839 |
-6.283 |
0.204 |
16 |
CAW |
C |
C16 |
N |
N |
N |
0 |
-5.764 |
0.063 |
-1.696 |
17 |
CAX |
C |
C17 |
N |
N |
N |
0 |
3.412 |
1.488 |
-0.836 |
18 |
CAY |
C |
C18 |
N |
Y |
N |
0 |
1.219 |
1.0 |
-0.053 |
19 |
CAZ |
C |
C19 |
N |
Y |
N |
0 |
-4.789 |
0.773 |
-0.859 |
20 |
CBA |
C |
C20 |
N |
Y |
N |
0 |
-1.142 |
0.54 |
0.07 |
21 |
CBB |
C |
C21 |
N |
Y |
N |
0 |
0.452 |
-1.232 |
0.427 |
22 |
CBC |
C |
C22 |
N |
N |
N |
0 |
1.373 |
-3.182 |
1.821 |
23 |
CBD |
C |
C23 |
N |
Y |
N |
0 |
-2.954 |
2.131 |
0.727 |
24 |
CBE |
C |
C24 |
N |
Y |
N |
0 |
4.551 |
2.404 |
-0.948 |
25 |
CBF |
C |
C25 |
N |
Y |
N |
0 |
-2.547 |
1.008 |
-0.006 |
26 |
CBG |
C |
C26 |
N |
N |
N |
0 |
0.748 |
-2.655 |
0.724 |
27 |
CBH |
C |
C27 |
N |
N |
N |
0 |
0.44 |
-3.842 |
-0.09 |
28 |
NAS |
N |
N1 |
N |
N |
N |
0 |
2.268 |
1.903 |
-0.257 |
29 |
NBI |
N |
N2 |
N |
N |
N |
0 |
0.916 |
-4.882 |
0.626 |
30 |
OAE |
O |
O1 |
N |
N |
N |
0 |
-6.884 |
0.508 |
-1.834 |
31 |
OAF |
O |
O2 |
N |
N |
N |
0 |
3.498 |
0.353 |
-1.267 |
32 |
OAG |
O |
O3 |
N |
N |
N |
0 |
-0.122 |
-3.877 |
-1.172 |
33 |
OAT |
O |
O4 |
N |
N |
N |
0 |
-2.06 |
2.793 |
1.503 |
34 |
OAU |
O |
O5 |
N |
Y |
N |
0 |
4.588 |
3.681 |
-0.514 |
35 |
OAV |
O |
O6 |
N |
N |
N |
0 |
1.423 |
-4.505 |
1.655 |
36 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.6 |
4.85 |
2.363 |
37 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.767 |
5.407 |
3.585 |
38 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.017 |
3.8 |
3.739 |
39 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.863 |
-6.326 |
-0.533 |
40 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.804 |
-7.581 |
-1.22 |
41 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.644 |
-5.891 |
-1.755 |
42 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.313 |
-1.412 |
-2.22 |
43 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.96 |
-2.043 |
-1.98 |
44 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-5.563 |
-1.13 |
-3.455 |
45 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.133 |
-2.313 |
3.755 |
46 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.765 |
-2.939 |
3.419 |
47 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.224 |
-1.418 |
2.669 |
48 |
H13 |
H |
H13 |
N |
N |
N |
0 |
7.561 |
3.395 |
-1.747 |
49 |
H14 |
H |
H14 |
N |
N |
N |
0 |
6.101 |
5.215 |
-0.549 |
50 |
H15 |
H |
H15 |
N |
N |
N |
0 |
6.059 |
1.174 |
-1.952 |
51 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-6.206 |
2.244 |
-0.175 |
52 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-4.58 |
3.433 |
1.227 |
53 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-0.308 |
2.474 |
-0.343 |
54 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.519 |
-0.668 |
0.284 |
55 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-1.677 |
-1.495 |
0.501 |
56 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-3.16 |
-0.548 |
-1.347 |
57 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-3.342 |
3.62 |
2.896 |
58 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-2.925 |
4.669 |
1.52 |
59 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-0.163 |
-6.496 |
-0.169 |
60 |
H25 |
H |
H25 |
N |
N |
N |
0 |
1.056 |
-6.931 |
1.054 |
61 |
H26 |
H |
H26 |
N |
N |
N |
0 |
2.172 |
2.828 |
0.019 |
E3H : Chemical Bonds
Total Number of Bonds: 64
E3H : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
E3H |
6fr0 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724433309650) |
Bound ligand
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2 |
1 |
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