Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0UC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H6BrCl2FN2O4S/c15-9-2-1-7(25(18,22)23)5-8(9)14-20-19-13(24-14)6-3-10(16)12(21)11(17)4-6/h1-5,21H
2 InChIKey InChI 1.03 KMBWJLSUKYOSGS-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FS(=O)(=O)c3ccc(Br)c(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3
4 SMILES CACTVS 3.370 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br
6 Canonical SMILES CACTVS 3.370 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br