Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6FS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
2 InChIKey InChI 1.03 OWBFCJROIKNMGD-BQYQJAHWSA-N
3 SMILES ACDLabs 12.01 c1c(cc(c(c1OC)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC
4 SMILES CACTVS 3.385 COc1cc(OC)c(C=C[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
5 SMILES OpenEye OEToolkits 2.0.4 COc1ccc(cc1NCC(=O)O)CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC
6 Canonical SMILES CACTVS 3.385 COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.4 COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC)OC)OC