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PDBeChem : Molecule Descriptors
Molecule : SVA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C3H6NO3.H2O.3O.V/c4-2(1-5)3(6)7;;;;;/h2H,1,4H2,(H,6,7);1H2;;;;/q-1;;3*-1;+2/p-1/t2-;;;;;/m0...../s1 |
2 |
InChIKey
|
InChI |
1.03 |
SYKYEBJDHHGBFL-PUAMRSTPSA-M |
3 |
SMILES
|
ACDLabs |
10.04 |
[O-][V]([O-])([O-])(O)OCC(N)C(=O)O |
4 |
SMILES
|
CACTVS |
3.341 |
N[CH](CO[V](O)([O-])([O-])[O-])C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C(C(=O)O)N)O[V](O)([O-])([O-])[O-] |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](CO[V](O)([O-])([O-])[O-])C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C([C@@H](C(=O)O)N)O[V](O)([O-])([O-])[O-] |
|