Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ME2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3
2 InChIKey InChI 1.03 CNJRPYFBORAQAU-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O(CCOCCOCC)C
4 SMILES CACTVS 3.341 CCOCCOCCOC
5 SMILES OpenEye OEToolkits 1.5.0 CCOCCOCCOC
6 Canonical SMILES CACTVS 3.341 CCOCCOCCOC
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCOCCOCCOC