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PDBeChem : Molecule Descriptors
Molecule : 2Y6
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C26H25ClN2O3S2/c1-26(2,30)17-12-13-28-22(15-17)20-8-5-6-16-14-23(33-25(16)20)24(19-7-3-4-9-21(19)27)29-34(31,32)18-10-11-18/h3-9,12-15,18,24,29-30H,10-11H2,1-2H3/t24-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
CNKIRALQQHARGB-XMMPIXPASA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Clc1ccccc1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5 |
4 |
SMILES
|
CACTVS |
3.385 |
CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c5ccccc5Cl |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4ccccc4Cl)NS(=O)(=O)C5CC5)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5ccccc5Cl |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4ccccc4Cl)NS(=O)(=O)C5CC5)O |
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