Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H6E    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H27NO3S/c17-20(18,12-14-5-4-10-19-11-14)16-9-8-15(13-16)6-2-1-3-7-15/h14H,1-13H2/t14-/m1/s1
2 InChIKey InChI 1.03 IRCQTRJXJMLOAH-CQSZACIVSA-N
3 SMILES CACTVS 3.385 O=[S](=O)(C[CH]1CCCOC1)N2CCC3(CCCCC3)C2
4 SMILES OpenEye OEToolkits 2.0.6 C1CCC2(CC1)CCN(C2)S(=O)(=O)CC3CCCOC3
5 Canonical SMILES CACTVS 3.385 O=[S](=O)(C[C@@H]1CCCOC1)N2CCC3(CCCCC3)C2
6 Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCC2(CC1)CCN(C2)S(=O)(=O)C[C@@H]3CCCOC3