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 : ER7

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.03	InChI=1S/C14H11FN4O/c1-8-12(9(2)20)13(10-4-3-5-11(15)6-10)19-14(18-8)16-7-17-19/h3-7H,1-2H3
2	InChIKey	InChI	1.03	VMZVIJOZARWDNG-UHFFFAOYSA-N
3	SMILES	ACDLabs	12.01	n1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O
4	SMILES	CACTVS	3.385	CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3
5	SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C
6	Canonical SMILES	CACTVS	3.385	CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3
7	Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C