Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : W1A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H16N2O2S/c1-12(10,11)9-6-7-2-4-8-5-3-7/h7-9H,2-6H2,1H3
2 InChIKey InChI 1.03 LULUGSQUPICPQM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N1CCC(CC1)CNS(=O)(=O)C
4 SMILES CACTVS 3.385 C[S](=O)(=O)NCC1CCNCC1
5 SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)NCC1CCNCC1
6 Canonical SMILES CACTVS 3.385 C[S](=O)(=O)NCC1CCNCC1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)NCC1CCNCC1