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 : 1H1

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.03	InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
2	InChIKey	InChI	1.03	LOQFROBMBSKWQY-ZCFIWIBFSA-N
3	SMILES	ACDLabs	12.01	O=C(OCC)CC(O)CC#N
4	SMILES	CACTVS	3.370	CCOC(=O)C[CH](O)CC#N
5	SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)CC(CC#N)O
6	Canonical SMILES	CACTVS	3.370	CCOC(=O)C[C@H](O)CC#N
7	Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)C[C@@H](CC#N)O