Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0F1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
2 InChIKey InChI 1.03 AAHPIJMQJAZYTM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c2sc1cc(Cl)ccc1c2Cl
4 SMILES CACTVS 3.370 OC(=O)c1sc2cc(Cl)ccc2c1Cl
5 SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)sc(c2Cl)C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)c1sc2cc(Cl)ccc2c1Cl
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)sc(c2Cl)C(=O)O