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PDBeChem : Molecule Descriptors
Molecule : RAH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/t3-,4-,5+,6-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
IZVMCURFIBVEOJ-ARQDHWQXSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1C[S](O)(=O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)S(=O)(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1C[S](O)(=O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)S(=O)(=O)O |
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