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PDBeChem : Molecule Descriptors
Molecule : 6ER
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H41NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18,24H,6-17H2,1-5H3/t18-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ZQODAMILHYQXDS-SFHVURJKSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCCCCC(=O)OC[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.5 |
CCCCCC(=O)OCC(COP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCC(=O)OC[C@@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.5 |
CCCCCC(=O)OC[C@@H](COP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC |
|