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PDBeChem : Molecule Descriptors
Molecule : BE1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10) |
2 |
InChIKey
|
InChI |
1.03 |
DPNUMPJWOVYEOX-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=P(O)(OCCN(Br)C(=O)C)O |
4 |
SMILES
|
CACTVS |
3.341 |
CC(=O)N(Br)CCO[P](O)(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)N(CCOP(=O)(O)O)Br |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)N(Br)CCO[P](O)(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)N(CCOP(=O)(O)O)Br |
|