Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 283    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1
2 InChIKey InChI 1.03 BLIQFUCBRCDFAI-ZDUSSCGKSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(c1ccc(OCC#CC)cc1)N2CCC(S)C2
4 SMILES CACTVS 3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[CH](S)C2
5 SMILES OpenEye OEToolkits 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)N2CCC(C2)S
6 Canonical SMILES CACTVS 3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[C@H](S)C2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)[N@]2CC[C@@H](C2)S