Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : TXO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C15H9F6NO4/c16-14(17,18)7-25-12-10(26-8-4-2-1-3-5-8)6-9(13(23)24)11(22-12)15(19,20)21/h1-6H,7H2,(H,23,24)
2 InChIKey InChI 1.06 XNHJSACITZKERU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)Oc1ccccc1
4 SMILES CACTVS 3.385 OC(=O)c1cc(Oc2ccccc2)c(OCC(F)(F)F)nc1C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Oc2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)c1cc(Oc2ccccc2)c(OCC(F)(F)F)nc1C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Oc2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O