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 : A1ALY

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.06	InChI=1S/C11H14F2N4/c1-6(2)8(9(12)13)17-11-7-3-4-14-10(7)15-5-16-11/h3-6,8-9H,1-2H3,(H2,14,15,16,17)/t8-/m1/s1
2	InChIKey	InChI	1.06	GXLCUYJXVMTDDX-MRVPVSSYSA-N
3	SMILES	ACDLabs	12.01	CC(C)C(Nc1ncnc2[NH]ccc21)C(F)F
4	SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)C(F)F
5	SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(F)F)Nc1c2cc[nH]c2ncn1
6	Canonical SMILES	CACTVS	3.385	CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(F)F
7	Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)[C@H](C(F)F)Nc1c2cc[nH]c2ncn1