![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PDBeChem : Molecule Descriptors
Molecule : NIY
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FBTSQILOGYXGMD-LURJTMIESA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=[N+]([O-])c1cc(ccc1O)CC(C(=O)O)N |
4 |
SMILES
|
CACTVS |
3.341 |
N[CH](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1CC(C(=O)O)N)[N+](=O)[O-])O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1C[C@@H](C(=O)O)N)[N+](=O)[O-])O |
|