Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EY8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1
2 InChIKey InChI 1.03 FDWPXNLUFQNWMH-GFCCVEGCSA-N
3 SMILES CACTVS 3.385 N[S](=O)(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
4 SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1C(=O)N3c4ccc(cc4OCC3CS(=O)(=O)N)F)NC(=O)CO2
5 Canonical SMILES CACTVS 3.385 N[S](=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1C(=O)N3c4ccc(cc4OC[C@@H]3CS(=O)(=O)N)F)NC(=O)CO2