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PDBeChem : Molecule Descriptors
Molecule : UMP
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JSRLJPSBLDHEIO-SHYZEUOFSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O |
4 |
SMILES
|
CACTVS |
3.370 |
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C1C(C(OC1N2C=CC(=O)NC2=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=CC(=O)NC2=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
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