Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EI9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)
2 InChIKey InChI 1.03 YZXHBGDGBOTODO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O
4 SMILES CACTVS 3.385 F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4
6 Canonical SMILES CACTVS 3.385 F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccncc2)c3ccc4C=CNC(=O)c4c3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccncc2)c3ccc4c(c3)C(=O)NC=C4