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The title compound, C 21 H 17 N 3 O 5 , consists of three rings, A , B and C , linked by amide bonds with the benzene rings A and C being inclined to the mean plane of the central benzene ring B by 2.99 (18) and 4.57 (18)°, respectively. In the crystal, mol-ecules are linked via N-H⋯O and C-H⋯O hydrogen bonds, forming fused R  2  2 (18), R  3  4 (30), R  4  4 (38) rings running along [0] and R  3  3 (37) and R  3  3 (15) rings along [001]. Hirshfeld analysis was undertaken to study the inter-molecular contacts in the crystal, showing that the most significant contacts are H⋯O/O⋯H (30.5%), H⋯C/C⋯H (28.2%) and H⋯H (29.0%). Two zones with positive (50.98 and 42.92 kcal mol -1 ) potentials and two zones with negative (-42.22 and -34.63 kcal mol -1 ) potentials promote the N-H⋯O inter-actions in the crystal. An evaluation of the mol-ecular coupling of the title compound and the protein with enzymatic properties known as human coagulation factor Xa (hfXa) showed the potential for coupling in three arrangements with a similar minimum binding energy, which differs by approximately 3 kcal mol -1 from the value for the mol-ecule Apixaban, which was used as a positive control inhibitor. This suggests the title compound exhibits inhibitory activity.

acta crystallographica. section e, crystallographic communications

Synthesis, crystal structure, Hirshfeld surface analysis, MEP study and molecular docking of<i>N</i>-{3-[(4-methoxyphenyl)carbamoyl]phenyl}-3-nitrobenzamide as a promising inhibitor of hfXa

Synthesis, crystal structure, Hirshfeld surface analysis, MEP study and molecular docking ofN-{3-[(4-methoxyphenyl)carbamoyl]phenyl}-3-nitrobenzamide as a promising inhibitor of hfXa