Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : K71    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H16O8/c1-16-5-2-9(15,8(13)14)17-7(6(5)12)4(11)3-10/h4-7,10-12,15H,2-3H2,1H3,(H,13,14)/t4-,5-,6-,7-,9-/m1/s1
2 InChIKey InChI 1.03 WLRWVSRKOWICBL-DMKSXPFUSA-N
3 SMILES ACDLabs 12.01 COC1CC(O)(C(O)=O)OC(C1O)C(CO)O
4 SMILES CACTVS 3.385 CO[CH]1C[C](O)(O[CH]([CH](O)CO)[CH]1O)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.6 COC1CC(OC(C1O)C(CO)O)(C(=O)O)O
6 Canonical SMILES CACTVS 3.385 CO[C@@H]1C[C@@](O)(O[C@H]([C@H](O)CO)[C@@H]1O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CO[C@@H]1C[C@@](O[C@@H]([C@@H]1O)[C@@H](CO)O)(C(=O)O)O