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 : 5YE

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.03	InChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3
2	InChIKey	InChI	1.03	MKBFOAQLSFHEGN-UHFFFAOYSA-N
3	SMILES	CACTVS	3.385	CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4
4	SMILES	OpenEye OEToolkits	2.0.4	CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(cc4)F
5	Canonical SMILES	CACTVS	3.385	CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4
6	Canonical SMILES	OpenEye OEToolkits	2.0.4	CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(cc4)F