Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : BVK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)
2 InChIKey InChI 1.03 HAAUVXXFRQXTTQ-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 NCc1ccc(CC(O)=O)cc1
4 SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CC(=O)O)CN
5 Canonical SMILES CACTVS 3.385 NCc1ccc(CC(O)=O)cc1
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CC(=O)O)CN