Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MDX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
2 InChIKey InChI 1.03 GWOLZNVIRIHJHB-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)CCCCCCCCCCS
4 SMILES CACTVS 3.341 OC(=O)CCCCCCCCCCS
5 SMILES OpenEye OEToolkits 1.5.0 C(CCCCCS)CCCCC(=O)O
6 Canonical SMILES CACTVS 3.341 OC(=O)CCCCCCCCCCS
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCCCS)CCCCC(=O)O