Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KL6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C12H19N3O4S2/c1-20(16,17)14-6-8-15-7-2-3-10-4-5-11(9-12(10)15)21(13,18)19/h4-5,9,14H,2-3,6-8H2,1H3,(H2,13,18,19)
2 InChIKey InChI 1.06 QNNCYWWAACHETJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 NS(=O)(=O)c1ccc2CCCN(CCNS(C)(=O)=O)c2c1
4 SMILES CACTVS 3.385 C[S](=O)(=O)NCCN1CCCc2ccc(cc12)[S](N)(=O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)NCCN1CCCc2c1cc(cc2)S(=O)(=O)N
6 Canonical SMILES CACTVS 3.385 C[S](=O)(=O)NCCN1CCCc2ccc(cc12)[S](N)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)NCCN1CCCc2c1cc(cc2)S(=O)(=O)N