Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : U9W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H17ClN2O/c1-10-6-8-16(9-7-10)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)
2 InChIKey InChI 1.03 WMWBLCFXKIUSDK-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2
4 SMILES OpenEye OEToolkits 2.0.7 CC1CCN(CC1)C(=O)Nc2ccc(cc2)Cl
5 Canonical SMILES CACTVS 3.385 CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CC1CCN(CC1)C(=O)Nc2ccc(cc2)Cl