![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : CJ8
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H20N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h7-8,13-14H,3-6H2,1-2H3,(H,11,15)(H,12,16)/t7-,8-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GCNAACQQQUCOMO-HTQZYQBOSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCCNC(=O)[CH](O)[CH](O)C(=O)NCCC |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCCNC(=O)C(C(C(=O)NCCC)O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCC |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCCNC(=O)[C@@H]([C@H](C(=O)NCCC)O)O |
|