Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1G3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1
2 InChIKey InChI 1.03 NGUYQCSWTZIAFK-GFCCVEGCSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN
4 SMILES CACTVS 3.370 C[S](=O)(=O)CC[CH](N)Cc1ccc(CN)cc1
5 SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)CCC(Cc1ccc(cc1)CN)N
6 Canonical SMILES CACTVS 3.370 C[S](=O)(=O)CC[C@@H](N)Cc1ccc(CN)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)CC[C@H](Cc1ccc(cc1)CN)N