![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
854 : Summary
Code ![](/pdbe/static/images/help.png)
|
854
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C15 H21 N O4 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
311.397 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(N1C(C(=O)OCC)CCCC1)Cc2ccccc2 |
SMILES
|
CACTVS |
3.370 |
CCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)C1CCCCN1S(=O)(=O)Cc2ccccc2 |
Canonical SMILES
|
CACTVS |
3.370 |
CCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccccc2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc2ccccc2 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H21NO4S/c1-2-20-15(17)14-10-6-7-11-16(14)21(18,19)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LVCFWVYKKRGZFQ-AWEZNQCLSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
42 (21 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)
|
2012-06-20
|
Last modified at ![](/pdbe/static/images/help.png)
|
2012-07-27
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|