Crystal structure and conformational analysis of doxorubicin nitrate

Crystal structure determination of doxorubicin nitrate, (DoxH)NO(3), systematic name (7S,9S)-7-{[(2R,4S,5S,6S)-4-azaniumyl-5-hy­droxy-6-methyl­oxan-2-yl]­oxy}-6,9,11-trihy­droxy-9-(2-hy­droxy­acet­yl)-4-meth­oxy-8,10-di­hydro-7H-tetra­cen-5,12-dione nitrate, shows two formula units present in the as...

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Detalles Bibliográficos
Autores principales: Mathivathanan, Logesh, Yang, Guang, Leng, Fenfei, Raptis, Raphael G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947812/
https://www.ncbi.nlm.nih.gov/pubmed/29765732
http://dx.doi.org/10.1107/S2056989018002955
Descripción
Sumario:Crystal structure determination of doxorubicin nitrate, (DoxH)NO(3), systematic name (7S,9S)-7-{[(2R,4S,5S,6S)-4-azaniumyl-5-hy­droxy-6-methyl­oxan-2-yl]­oxy}-6,9,11-trihy­droxy-9-(2-hy­droxy­acet­yl)-4-meth­oxy-8,10-di­hydro-7H-tetra­cen-5,12-dione nitrate, shows two formula units present in the asymmetric unit. In the crystal lattice, hydrogen-bonded pairs of (DoxH(+)) cations and segregation of the aglycone and sugar moieties are observed. Inspection of mol­ecular overlays reveals that the conformation of (DoxH)NO(3) resembles that of DNA-inter­calated, but not of protein-docked (DoxH)(+). The structure was refined as a two-component twin.

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