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 : GH5

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.03	InChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2
2	InChIKey	InChI	1.03	ROEPMLPFAFHQCH-UHFFFAOYSA-N
3	SMILES	CACTVS	3.385	FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3
4	SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F
5	Canonical SMILES	CACTVS	3.385	FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3
6	Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F