Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 21D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)
2 InChIKey InChI 1.03 XTEGVFVZDVNBPF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(O)c1cccc2c1cccc2S(=O)(=O)O
4 SMILES CACTVS 3.385 O[S](=O)(=O)c1cccc2c1cccc2[S](O)(=O)=O
5 SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O
6 Canonical SMILES CACTVS 3.385 O[S](=O)(=O)c1cccc2c1cccc2[S](O)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O