Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : W6R    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C9H13NOS/c1-2-4-9(11)10-7-8-5-3-6-12-8/h3,5-6H,2,4,7H2,1H3,(H,10,11)
2 InChIKey InChI 1.06 GQINGVFITOTQOL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCc1cccs1)CCC
4 SMILES CACTVS 3.385 CCCC(=O)NCc1sccc1
5 SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)NCc1cccs1
6 Canonical SMILES CACTVS 3.385 CCCC(=O)NCc1sccc1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)NCc1cccs1