Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0XB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H7FN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H
2 InChIKey InChI 1.03 QMETXUTZEYHEJB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc1cccc(c1)Nc2ccc3nonc3c2[N+]([O-])=O
4 SMILES CACTVS 3.370 [O-][N+](=O)c1c(Nc2cccc(F)c2)ccc3nonc13
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)Nc2ccc3c(c2[N+](=O)[O-])non3
6 Canonical SMILES CACTVS 3.370 [O-][N+](=O)c1c(Nc2cccc(F)c2)ccc3nonc13
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)Nc2ccc3c(c2[N+](=O)[O-])non3