Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NIM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
2 InChIKey InChI 1.03 HYWYRSMBCFDLJT-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 [O-][N+](=O)c2cc(Oc1ccccc1)c(cc2)NS(=O)(=O)C
4 SMILES CACTVS 3.341 C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O
5 SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]
6 Canonical SMILES CACTVS 3.341 C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]