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PDBeChem : Molecule Descriptors
Molecule : 2B1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H15N4O5PS/c1-9-14(20)11(10(6-16-9)8-24-25(21,22)23)7-17-19-15-18-12-4-2-3-5-13(12)26-15/h2-6,20H,7-8H2,1H3,(H2,21,22,23)/b19-17+ |
2 |
InChIKey
|
InChI |
1.03 |
IRSQGYHNYSBCCK-HTXNQAPBSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1c(c(c(cn1)COP(=O)(O)O)CN=Nc2nc3ccccc3s2)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1ncc(CO[P](O)(O)=O)c(CN=Nc2sc3ccccc3n2)c1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/c2nc3ccccc3s2)O |
|