Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7DE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
2 InChIKey InChI 1.03 MSYGAHOHLUJIKV-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 [O-][N+](=O)c1cccc(c1)n2nc(c(c2C)C(=O)OCC)C
4 SMILES CACTVS 3.341 CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
5 SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C
6 Canonical SMILES CACTVS 3.341 CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C