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PDBeChem : Molecule Descriptors
Molecule : PSZ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C13H15N2O7PS/c1-7-12(16)10(8(3-14-7)5-22-23(19,20)21)4-15-9-2-11(13(17)18)24-6-9/h2-3,6,15-16H,4-5H2,1H3,(H,17,18)(H2,19,20,21) |
2 |
InChIKey
|
InChI |
1.03 |
SUKBSASAEROGCJ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=P(O)(O)OCc1c(c(O)c(nc1)C)CNc2cc(sc2)C(=O)O |
4 |
SMILES
|
CACTVS |
3.341 |
Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O |
|