![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
E5K : Summary
Code ![](/pdbe/static/images/help.png)
|
E5K
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C26 H35 N3 O3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
437.574 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(cc4)OC |
Canonical SMILES
|
CACTVS |
3.385 |
CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(cc4)OC |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H35N3O3/c1-3-27-16-18-28(19-17-27)23-12-14-29(15-13-23)26(30)20-32-25-10-6-22(7-11-25)21-4-8-24(31-2)9-5-21/h4-11,23H,3,12-20H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HQHBRBVCWLKIRI-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
67 (32 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2018-02-20
|
Last modified at ![](/pdbe/static/images/help.png)
|
2018-10-26
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|