Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MS4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
2 InChIKey InChI 1.03 ZUTFDMVDCHXOFA-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(Oc3ccc(c1cc(ccc1C#N)Cn2ncnc2)cc3Cl)N
4 SMILES CACTVS 3.352 N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N
5 SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N
6 Canonical SMILES CACTVS 3.352 N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N
7 Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N