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PDBeChem : Molecule Descriptors
Molecule : GAD
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
GQECVRZDTXJRPX-IMJSIDKUSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C=1OCC(O)C(O)C=1 |
4 |
SMILES
|
CACTVS |
3.341 |
O[CH]1COC(=C[CH]1O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1C(C(C=C(O1)C(=O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
O[C@H]1COC(=C[C@@H]1O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1[C@@H]([C@H](C=C(O1)C(=O)O)O)O |
|