Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0UA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H7Cl2FN2O4S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-2-1-3-9(4-7)24(17,21)22/h1-6,20H
2 InChIKey InChI 1.03 QNTFSMWZVMUNMD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FS(=O)(=O)c3cccc(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3
4 SMILES CACTVS 3.370 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S](F)(=O)=O
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl
6 Canonical SMILES CACTVS 3.370 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S](F)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl