Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : E6K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H17NO8S/c21-14(22)7-3-4-8-20-29(27,28)13-9-12-15(19(26)18(13)25)17(24)11-6-2-1-5-10(11)16(12)23/h1-2,5-6,9,20,25-26H,3-4,7-8H2,(H,21,22)
2 InChIKey InChI 1.03 QKSBODUPEIWERR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)CCCCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
4 SMILES CACTVS 3.385 OC(=O)CCCCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCCCC(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)CCCCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCCCC(=O)O