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PDBeChem : Molecule Descriptors
Molecule : L9Z
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H15NO5/c9-3-8(14)2-4(7(12)13)1-5(10)6(8)11/h4-6,10-11,14H,1-3,9H2,(H,12,13)/t4-,5+,6-,8-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
YNLZKDMNCIPLRS-GCJQMDKQSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
NC[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
C1C(CC(C(C1O)O)(CN)O)C(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
NC[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C1[C@@H](C[C@@]([C@H]([C@@H]1O)O)(CN)O)C(=O)O |
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