Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IDF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H8F2O6/c7-4-2(10)1(9)3(11)6(8,14-4)5(12)13/h1-4,9-11H,(H,12,13)/t1-,2-,3+,4-,6-/m1/s1
2 InChIKey InChI 1.03 NQKZMBDISJYOPD-ORELYVPDSA-N
3 SMILES ACDLabs 12.01 FC1OC(F)(C(=O)O)C(O)C(O)C1O
4 SMILES CACTVS 3.370 O[CH]1[CH](F)O[C](F)([CH](O)[CH]1O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 C1(C(C(OC(C1O)(C(=O)O)F)F)O)O
6 Canonical SMILES CACTVS 3.370 O[C@H]1[C@H](F)O[C@](F)([C@@H](O)[C@@H]1O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [C@H]1([C@H]([C@@H](O[C@]([C@H]1O)(C(=O)O)F)F)O)O