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PDBeChem : Molecule Descriptors
Molecule : PT0
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H20NO4P/c1-4-14-9(11)6-15(12,13)8(10)5-7(2)3/h7-8H,4-6,10H2,1-3H3,(H,12,13)/t8-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
SJWYOBZTQADRCY-MRVPVSSYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=P(O)(C(N)CC(C)C)CC(=O)OCC |
4 |
SMILES
|
CACTVS |
3.370 |
CCOC(=O)C[P](O)(=O)[CH](N)CC(C)C |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCOC(=O)CP(=O)(C(CC(C)C)N)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CCOC(=O)C[P](O)(=O)[C@@H](N)CC(C)C |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCOC(=O)C[P@](=O)([C@H](CC(C)C)N)O |
|