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PDBeChem : Molecule Descriptors
Molecule : OHU
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H13N2O9P/c12-4-1-7(20-6(4)3-19-21(16,17)18)11-2-5(13)8(14)10-9(11)15/h2,4,6-7,12-13H,1,3H2,(H,10,14,15)(H2,16,17,18)/t4-,6+,7+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ZQYXKIGZDRIQRE-UBKIQSJTSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(O)=C1)CC2O |
4 |
SMILES
|
CACTVS |
3.370 |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(O)C(=O)NC2=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C1C(C(OC1N2C=C(C(=O)NC2=O)O)COP(=O)(O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(O)C(=O)NC2=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)O)COP(=O)(O)O)O |
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