Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A9L    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1
2 InChIKey InChI 1.03 IMOZEMNVLZVGJZ-QGZVFWFLSA-N
3 SMILES ACDLabs 12.01 c1(cccc3c1C(N(C(CS(C)(=O)=O)c2cc(c(cc2)OC)OCC)C3=O)=O)NC(C)=O
4 SMILES CACTVS 3.385 CCOc1cc(ccc1OC)[CH](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O
5 SMILES OpenEye OEToolkits 2.0.6 CCOc1cc(ccc1OC)C(CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C
6 Canonical SMILES CACTVS 3.385 CCOc1cc(ccc1OC)[C@@H](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C