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PDBeChem : Molecule Descriptors
Molecule : CKU
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H17NO4/c1-2-3-10-4-6(9(13)14)8(12)7(11)5-10/h6-8,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
RNWXBQBXRPVHBZ-XLPZGREQSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCCN1C[CH](O)[CH](O)[CH](C1)C(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCN1CC(C(C(C1)O)O)C(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCN1C[C@@H](O)[C@H](O)[C@H](C1)C(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCN1C[C@@H]([C@H]([C@@H](C1)O)O)C(=O)O |
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