Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9D2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
2 InChIKey InChI 1.03 ZJCCRDAZUWHFQH-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CCC(CO)(CO)CO
4 SMILES OpenEye OEToolkits 2.0.6 CCC(CO)(CO)CO
5 Canonical SMILES CACTVS 3.385 CCC(CO)(CO)CO
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(CO)(CO)CO