| DFT | Density Function Theory |
| RMSD | roots mean square difference |
| OXYMA | ethyl hydroxyimino cyanoacetate |
| DIC | N,N’-diisopropylcarbodiimide |
| DBA | 2,3-dimethoxybenzoic acid |
| PyOxP | O-[(1-cyano-2-ethoxy-2-oxoethylidene)amino]-oxytri(pyrrolidin-1-yl)phosphonium hexafluorophosphate |
| DIPEA | N,N’-diisopropylethylamine |
| UFF | Universal Force Field |
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