Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RP0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C13H10BrN3O4S/c1-7-12(5-11(21-7)13(16)18)22(19,20)17-9-2-3-10(14)8(4-9)6-15/h2-5,17H,1H3,(H2,16,18)
2 InChIKey InChI 1.06 KCUXIGLONPMWPT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(Nc1cc(C#N)c(Br)cc1)c1cc(oc1C)C(N)=O
4 SMILES CACTVS 3.385 Cc1oc(cc1[S](=O)(=O)Nc2ccc(Br)c(c2)C#N)C(N)=O
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(o1)C(=O)N)S(=O)(=O)Nc2ccc(c(c2)C#N)Br
6 Canonical SMILES CACTVS 3.385 Cc1oc(cc1[S](=O)(=O)Nc2ccc(Br)c(c2)C#N)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(o1)C(=O)N)S(=O)(=O)Nc2ccc(c(c2)C#N)Br