Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 9Z8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
2 InChIKey InChI 1.03 ICMLRCZXRBTKLJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1ccccc1)CCCCCNC(=O)CS
4 SMILES CACTVS 3.385 SCC(=O)NCCCCCC(=O)Nc1ccccc1
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)CCCCCNC(=O)CS
6 Canonical SMILES CACTVS 3.385 SCC(=O)NCCCCCC(=O)Nc1ccccc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)CCCCCNC(=O)CS