Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SMS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
2 InChIKey InChI 1.03 GGOAQSGCBDRTHT-JAKMQLQISA-N
3 SMILES ACDLabs 10.04 O=S(=O)(OCC12OCC3OS(=O)(=O)OC3C2OC(O1)(C)C)N
4 SMILES CACTVS 3.341 CC1(C)O[CH]2[CH]3O[S](=O)(=O)O[CH]3CO[C]2(CO[S](N)(=O)=O)O1
5 SMILES OpenEye OEToolkits 1.5.0 CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C
6 Canonical SMILES CACTVS 3.341 CC1(C)O[C@H]2[C@@H]3O[S](=O)(=O)O[C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(O[C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C