Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : T3A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)
2 InChIKey InChI 1.03 YNLCVAQJIKOXER-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(O)CCCNC(CO)(CO)CO
4 SMILES CACTVS 3.341 OCC(CO)(CO)NCCC[S](O)(=O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C(CNC(CO)(CO)CO)CS(=O)(=O)O
6 Canonical SMILES CACTVS 3.341 OCC(CO)(CO)NCCC[S](O)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C(CNC(CO)(CO)CO)CS(=O)(=O)O