Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : N2F    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H9NO5S/c1-8-2-4-9(5-3-8)18(15,16)11-7-6-10(17-11)12(13)14/h2-7H,1H3
2 InChIKey InChI 1.03 GAUHIPWCDXOLCZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=[N+]([O-])c1oc(cc1)S(=O)(=O)c2ccc(cc2)C
4 SMILES CACTVS 3.385 Cc1ccc(cc1)[S](=O)(=O)c2oc(cc2)[N+]([O-])=O
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)c2ccc(o2)[N+](=O)[O-]
6 Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)[S](=O)(=O)c2oc(cc2)[N+]([O-])=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)c2ccc(o2)[N+](=O)[O-]