Studies on crystal structure, conformation analysis of a new designed hapten containing sulfur

The crystal structure of a new designed hapten N-benzoyl tauryl phenylalani ne was studied by XRD, The results showed that the configuration of sulfur atom is tetrahedron, -SO2NH- is close to transition state of amide hydrolys is and there are several intermolecular hydrogen bonds. The crystal structu re was optimized by Molgen program, and then compared with the hapten that contain phosphorus, The conformation analysis of N-S-C and N-P-C bonds show ed that N-S-C had only one single low energy conformer. Their charges were also calculated by MOPAC program(AM1 calculation), and it is found that the charge distribution around S atom is very close to that of the P atom. Tho se results showed that the molecule could be used to induce antibodies with CPA activity.