Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 6WG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H15NO/c14-10-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2/t12-/m1/s1
2 InChIKey InChI 1.03 MUZIXORETQNNBG-GFCCVEGCSA-N
3 SMILES CACTVS 3.385 O=CN1CCCC[CH]1c2ccccc2
4 SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)C2CCCCN2C=O
5 Canonical SMILES CACTVS 3.385 O=CN1CCCC[C@@H]1c2ccccc2
6 Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)[C@H]2CCCCN2C=O