Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1E2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7-,8-,9+,10-,11-/m1/s1
2 InChIKey InChI 1.03 GWOURQAWIHLHOD-MPVQUNCYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(O)CC1OC(OCC(O)COC(=O)C)C(O)C(O)C1O
4 SMILES CACTVS 3.370 CC(=O)OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.7.6 CC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)O
6 Canonical SMILES CACTVS 3.370 CC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)O