Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1LS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25)
2 InChIKey InChI 1.03 NIADLWNDYLCGNO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c2ccc(NC(=S)NCc1cccnc1)cc2)N3CCCCC3
4 SMILES CACTVS 3.370 O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3
6 Canonical SMILES CACTVS 3.370 O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3