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PDBeChem : Molecule Descriptors
Molecule : 0GU
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C30H39F3N2O3S/c1-28(2,3)22-6-4-5-19(12-22)15-34-25-17-39(37,38)16-21(27(25)36)11-20-13-23-26(24(31)14-20)35-18-29(23)7-9-30(32,33)10-8-29/h4-6,12-14,21,25,27,34-36H,7-11,15-18H2,1-3H3/t21-,25+,27+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
YSVPVGYQIWTLEZ-UDZXTKBFSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc5cc3c(NCC34CCC(F)(F)CC4)c(F)c5 |
4 |
SMILES
|
CACTVS |
3.370 |
CC(C)(C)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3cc(F)c4NCC5(CCC(F)(F)CC5)c4c3)[CH]2O)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc4c(c(c3)F)NCC45CCC(CC5)(F)F |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c4NCC5(CCC(F)(F)CC5)c4c3)[C@@H]2O)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc4c(c(c3)F)NCC45CCC(CC5)(F)F |
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