Structure details of probe ERKi and control ERKi-NC
| ERKi | ERKi-NC | |
|---|---|---|
|
|
|
| IUPAC name | (2-(hydroxy-methyl)-3,7,8-triaza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-ylamino)-(1-phenyl-ethylamino)-methanone | 1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(2-pyridyl)ethyl]urea |
| Molecular weight | 311.1 g/mol | 312.1 g/mol |
| SMILES | C[C@H](c1ccccc1)NC(Nc1cc2c(cn[nH]2)c(CO)n1)=O | C[C@@H](c1ccccn1)NC(Nc1cc2c(cn[nH]2)c(CO)n1)=O |
| InChi | InChI=1S/C16H17N5O2/c1-10(11-5-3-2-4-6-11)18-16(23)20-15-7-13-12(8-17-21-13)14(9-22)19-15/h2-8,10,22H,9H2,1H3,(H,17,21)(H2,18,19,20,23)/t10-/m1/s1 | InChI=1S/C15H16N6O2/c1-9(11-4-2-3-5-16-11)18-15(23)20-14-6-12-10(7-17-21-12)13(8-22)19-14/h2-7,9,22H,8H2,1H3,(H,17,21)(H2,18,19,20,23)/t9-/m0/s1 |
| InChi key | RAXZSEGXMBWYQK-SNVBAGLBSA-N | XACXTPQNHGFQOD-VIFPVBQESA-N |
| Molecular formular | C16H17N5O2 | C15H16N6O2 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 6 | 4 |
| Number of hydrogen bond acceptors | 5 | 7 |
| Number of hydrogen bond donors | 5 | 4 |