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PDBeChem : Molecule Descriptors
Molecule : CSU
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
NOKPBJYHPHHWAN-REOHCLBHSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=S(=O)(O)SCC(C(=O)O)N |
4 |
SMILES
|
CACTVS |
3.341 |
N[CH](CS[S](O)(=O)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(C(C(=O)O)N)SS(=O)(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](CS[S](O)(=O)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C([C@@H](C(=O)O)N)SS(=O)(=O)O |
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