Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 1PS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
2 InChIKey InChI 1.03 REEBJQTUIJTGAL-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 [O-]S(=O)(=O)CCC[n+]1ccccc1
4 SMILES CACTVS 3.341 [O-][S](=O)(=O)CCC[n+]1ccccc1
5 SMILES OpenEye OEToolkits 1.5.0 c1cc[n+](cc1)CCCS(=O)(=O)[O-]
6 Canonical SMILES CACTVS 3.341 [O-][S](=O)(=O)CCC[n+]1ccccc1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc[n+](cc1)CCCS(=O)(=O)[O-]