Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C15    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
2 InChIKey InChI 1.03 IZWSFJTYBVKZNK-UHFFFAOYSA-O
3 SMILES ACDLabs 10.04 O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCC)C
4 SMILES CACTVS 3.341 CCCCCCCCCCCC[N+](C)(C)CCC[S](O)(=O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
6 Canonical SMILES CACTVS 3.341 CCCCCCCCCCCC[N+](C)(C)CCC[S](O)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O