![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : LN5
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H17N3O2/c1-2-7(10)11-5-3-4-6(9)8(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ZYIBCZWVLDODOL-LURJTMIESA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)CCCNC(=[N@H])CC |
4 |
SMILES
|
CACTVS |
3.341 |
CCC(=N)NCCC[CH](N)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
[H]N=C(CC)NCCCC(C(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CCC(=N)NCCC[C@H](N)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
[H]/N=C(/CC)\NCCC[C@@H](C(=O)O)N |
|