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PDBeChem : Molecule Descriptors
Molecule : SSC
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
LIZWYFXJOOUDNV-WHFBIAKZSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)CC1NC(C(=O)O)CC1 |
4 |
SMILES
|
CACTVS |
3.341 |
OC(=O)C[CH]1CC[CH](N1)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1CC(NC1CC(=O)O)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O |
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