Figure 2.

(A) Structures of aromatic mustard–2PI conjugates and their RBA for the ER. (B) Molecular model illustrating the dimensions of the 2PI-C6NC2 monoadduct in the context of an alkylation site in duplex DNA. 2PI-C6NC2 was attached through one arm of the nitrogen mustard to the N7 of the first guanine in the duplex 5′-TTGGCCAA-3′. The second arm contains a 2-hydroxyl group. Molecular model created on a Silicon Graphics Indigo xs24 workstation running insight ii 95.0 software (Biosym Technologies, San Diego). 2PI-C6NC2 was energy minimized prior to attachment to DNA (final complex not minimized) with the discover 3.0.0 program using the consistent valence force field.