Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : RAU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
2 InChIKey InChI 1.03 RUOKEQAAGRXIBM-GFCCVEGCSA-N
3 SMILES CACTVS 3.385 C#CCN[CH]1CCc2ccccc12
4 SMILES OpenEye OEToolkits 1.7.6 C#CCNC1CCc2c1cccc2
5 Canonical SMILES CACTVS 3.385 C#CCN[C@@H]1CCc2ccccc12
6 Canonical SMILES OpenEye OEToolkits 1.7.6 C#CCN[C@@H]1CCc2c1cccc2