Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MTL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
2 InChIKey InChI 1.03 FBPFZTCFMRRESA-KVTDHHQDSA-N
3 SMILES ACDLabs 10.04 OC(C(O)CO)C(O)C(O)CO
4 SMILES CACTVS 3.341 OC[CH](O)[CH](O)[CH](O)[CH](O)CO
5 SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(C(CO)O)O)O)O)O
6 Canonical SMILES CACTVS 3.341 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O