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PDBeChem : Molecule Descriptors
Molecule : 9RQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H17O8PS/c1-12(13-5-3-2-4-6-13)27(20,21)26-15-7-8-16-14(11-28(22,23)24)9-18(19)25-17(16)10-15/h2-10,12H,11H2,1H3,(H,20,21)(H,22,23,24)/t12-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
HLYLTMSHSJKDCP-LBPRGKRZSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
C[CH](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(c1ccccc1)P(=O)(O)Oc2ccc3c(c2)OC(=O)C=C3CS(=O)(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C[C@@H](c1ccccc1)P(=O)(O)Oc2ccc3c(c2)OC(=O)C=C3CS(=O)(=O)O |
|