Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : OYI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C11H12FNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3
2 InChIKey InChI 1.06 IDNFWLDGQTXDHK-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN(CCS)C(=O)c1ccc(C=O)c(F)c1
4 SMILES OpenEye OEToolkits 3.1.0.0 CN(CCS)C(=O)c1ccc(c(c1)F)C=O
5 Canonical SMILES CACTVS 3.385 CN(CCS)C(=O)c1ccc(C=O)c(F)c1
6 Canonical SMILES OpenEye OEToolkits 3.1.0.0 CN(CCS)C(=O)c1ccc(c(c1)F)C=O