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 : XU9

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.06	InChI=1S/C15H14N2O2/c1-2-19-15(18)13-10-16-17-9-3-4-12(14(13)17)8-7-11-5-6-11/h3-4,9-11H,2,5-6H2,1H3
2	InChIKey	InChI	1.06	JXKYSMBFBAAONQ-UHFFFAOYSA-N
3	SMILES	ACDLabs	12.01	O=C(OCC)c1cnn2cccc(C#CC3CC3)c12
4	SMILES	CACTVS	3.385	CCOC(=O)c1cnn2cccc(C#CC3CC3)c12
5	SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1cnn2c1c(ccc2)C#CC3CC3
6	Canonical SMILES	CACTVS	3.385	CCOC(=O)c1cnn2cccc(C#CC3CC3)c12
7	Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1cnn2c1c(ccc2)C#CC3CC3