Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CU4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H17FN4O3S/c1-33(31,32)21-11-7-17(8-12-21)23-22(24(30)27-19-4-2-3-18(25)13-19)15-29(28-23)20-9-5-16(14-26)6-10-20/h2-13,15H,1H3,(H,27,30)
2 InChIKey InChI 1.03 ZUWUBCCXJATTTE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(=O)Nc4cc(ccc4)F)(=O)=O
4 SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N
5 SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F
6 Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F