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 : 772

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.03	InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)
2	InChIKey	InChI	1.03	NQLPTOOPFMPCHQ-UHFFFAOYSA-N
3	SMILES	ACDLabs	10.04	O=P(O)(O)Oc1cccc2ccc(C#N)nc12
4	SMILES	CACTVS	3.341	O[P](O)(=O)Oc1cccc2ccc(nc12)C#N
5	SMILES	OpenEye OEToolkits	1.5.0	c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N
6	Canonical SMILES	CACTVS	3.341	O[P](O)(=O)Oc1cccc2ccc(nc12)C#N
7	Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N