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PDBeChem : Molecule Descriptors
Molecule : AN0
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
BSYFPUSAWVWWDG-LURJTMIESA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(NC(C(=O)O)CCC)C |
4 |
SMILES
|
CACTVS |
3.341 |
CCC[CH](NC(C)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCC(C(=O)O)NC(=O)C |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CCC[C@H](NC(C)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCC[C@@H](C(=O)O)NC(=O)C |
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