Protein Data Bank
in Europe

Bringing Structure to Biology

pdbe.org/chem

Download Links

Related compounds

Could not find any related compound in the PDB.

3D-Views

PDB Links

Molecule : I4H

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.06	InChI=1S/C10H12N2O3/c1-3-11-10(13)8-5-4-7(2)9(6-8)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)
2	InChIKey	InChI	1.06	NBDKJRNBTBHWNK-UHFFFAOYSA-N
3	SMILES	CACTVS	3.385	CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
4	SMILES	OpenEye OEToolkits	2.0.7	CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])C
5	Canonical SMILES	CACTVS	3.385	CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
6	Canonical SMILES	OpenEye OEToolkits	2.0.7	CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])C