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PDBeChem : Molecule Descriptors
Molecule : T3P
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
XXYIANZGUOSQHY-XLPZGREQSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)CO |
4 |
SMILES
|
CACTVS |
3.341 |
CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO)O2)C(=O)NC1=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO)O2)C(=O)NC1=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O |
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