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PDBeChem : Molecule Descriptors
Molecule : CYX
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9) |
2 |
InChIKey
|
InChI |
1.03 |
UBLMBCUBDKMVMQ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C\C(=C)CCP(=O)(O)O |
4 |
SMILES
|
CACTVS |
3.341 |
O[P](O)(=O)CCC(=C)C=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C=C(CCP(=O)(O)O)C=O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
O[P](O)(=O)CCC(=C)C=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C=C(CCP(=O)(O)O)C=O |
|