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PDBeChem : Molecule Descriptors
Molecule : SKD
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
NCMJSVDTRDLWJE-YRMXFSIDSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(NC1C(O)CC2(OC1C(O2)C(O)CO)C(=O)O)C |
4 |
SMILES
|
CACTVS |
3.341 |
CC(=O)N[CH]1[CH](O)C[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)NC1C(CC2(OC1C(O2)C(CO)O)C(=O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C@H](O2)[C@@H](CO)O)C(=O)O)O |
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