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PDBeChem : Molecule Descriptors
Molecule : FME
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
PYUSHNKNPOHWEZ-YFKPBYRVSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=CNC(C(=O)O)CCSC |
4 |
SMILES
|
CACTVS |
3.341 |
CSCC[CH](NC=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CSCCC(C(=O)O)NC=O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CSCC[C@H](NC=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CSCC[C@@H](C(=O)O)NC=O |
|