Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : V2E    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H12N2O4/c14-8-9-1-2-10(13(15)16)11(7-9)12-3-5-17-6-4-12/h1-2,7-8H,3-6H2
2 InChIKey InChI 1.03 FAJSCBIMFMOQMQ-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(C=O)cc1N2CCOCC2
4 SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C=O)N2CCOCC2)[N+](=O)[O-]
5 Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(C=O)cc1N2CCOCC2
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C=O)N2CCOCC2)[N+](=O)[O-]