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PDBeChem : Molecule Descriptors
Molecule : OR6
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
ULDVOPUXMRCBDH-ZETCQYMHSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCCC[CH](C(O)=O)C(=C)C(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCC(C(=C)C(=O)O)C(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCC[C@H](C(O)=O)C(=C)C(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCC[C@@H](C(=C)C(=O)O)C(=O)O |
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