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. 2021 May 7;26(9):2742. doi: 10.3390/molecules26092742

Table 3.

The modified top five compounds from RJC02337 {4-(2,4-Dinitroanilino) butanoate} obtained by bio-isosteric replacements, their structure and the binding energy.

Structure 2D Structure MW Atoms Rof5 Attachment Point 1 Type Attachment Point 2 Type LF dG LF vs. Score LF Rank Score
SC[COOH](CCc1ccc([N+]([O-])=O)cc1[N+]([O-])=O)CC([O-])=O graphic file with name molecules-26-02742-i012.jpg 313.3 21 0 Csp3 Csp3 −8.733 −8.868 −9.026
[O-][N+](=O)c1cc([N+]([O-])=O)ccc1SCSCC([O-])=O graphic file with name molecules-26-02742-i013.jpg 303.3 19 0 S Csp3 −8.57 −8.757 −9.33
O[COOH](SCC([O-])=O)c1ccc([N+]([O-])=O)cc1[N+]([O-])=O graphic file with name molecules-26-02742-i014.jpg 287.2 19 0 Csp3 Csp3 −8.314 −9.108 −9.2
[O-][N+](=O)c1cc([N+]([O-])=O)ccc1SCSSC([O-])=O graphic file with name molecules-26-02742-i015.jpg 321.3 19 0 S S −8.11 −8.956 −8.967
[O-][N+](=O)c1cc([N+]([O-])=O)ccc1/C(=[NH+]/CCSC([O-])=O)N graphic file with name molecules-26-02742-i016.jpg 314.3 21 0 Csp2 S −8.006 −7.295 −7.551