Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0C1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H19F2N3O5S/c1-35(32,33)28-24(31)21-19(16-3-2-9-27-23(16)30)20-18(7-4-13-8-10-34-22(13)20)29(21)12-14-11-15(25)5-6-17(14)26/h2-7,9,11H,8,10,12H2,1H3,(H,27,30)(H,28,31)
2 InChIKey InChI 1.03 GPKCKCQUVBOYCV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCCc3cc4)Cc5cc(F)ccc5F)C
4 SMILES CACTVS 3.370 C[S](=O)(=O)NC(=O)c1n(Cc2cc(F)ccc2F)c3ccc4CCOc4c3c1C5=CC=CNC5=O
5 SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)NC(=O)c1c(c2c(n1Cc3cc(ccc3F)F)ccc4c2OCC4)C5=CC=CNC5=O
6 Canonical SMILES CACTVS 3.370 C[S](=O)(=O)NC(=O)c1n(Cc2cc(F)ccc2F)c3ccc4CCOc4c3c1C5=CC=CNC5=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)NC(=O)c1c(c2c(n1Cc3cc(ccc3F)F)ccc4c2OCC4)C5=CC=CNC5=O