Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IH6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
2 InChIKey InChI 1.03 CVZIHNYAZLXRRS-HNNXBMFYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CC)cc2
4 SMILES CACTVS 3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[CH]2C(=O)NO
5 SMILES OpenEye OEToolkits 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C
6 Canonical SMILES CACTVS 3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)[N@@]2CCSC([C@@H]2C(=O)NO)(C)C