Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WW3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H18N4O2S/c13-19(17,18)12-7-5-11(6-8-12)14-15-16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H2,13,17,18)/b15-14+
2 InChIKey InChI 1.03 CIAKXEZVKQYCME-CCEZHUSRSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N)c2ccc(/N=N/N1CCCCCC1)cc2
4 SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)N=NN2CCCCCC2
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1N=NN2CCCCCC2)S(=O)(=O)N
6 Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)N=NN2CCCCCC2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1/N=N/N2CCCCCC2)S(=O)(=O)N