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PDBeChem : Molecule Descriptors
Molecule : OWA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H13NO3/c1-9-5-6(3-7(9)10)4-8(11)12-2/h6H,3-5H2,1-2H3/t6-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
CYBLSPQZUAXOJS-ZCFIWIBFSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C1(N(C)CC(CC(OC)=O)C1)=O |
4 |
SMILES
|
CACTVS |
3.385 |
COC(=O)C[CH]1CN(C)C(=O)C1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN1CC(CC1=O)CC(=O)OC |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
COC(=O)C[C@@H]1CN(C)C(=O)C1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN1C[C@H](CC1=O)CC(=O)OC |
|