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 : M9K

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.03	InChI=1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16)
2	InChIKey	InChI	1.03	LJYRIWUQISYYHA-UHFFFAOYSA-N
3	SMILES	CACTVS	3.385	OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3
4	SMILES	OpenEye OEToolkits	2.0.7	c1nc2c(c(sc2c(n1)SCC(=O)O)Cl)C3CC3
5	Canonical SMILES	CACTVS	3.385	OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3
6	Canonical SMILES	OpenEye OEToolkits	2.0.7	c1nc2c(c(sc2c(n1)SCC(=O)O)Cl)C3CC3