Structure details of probe GSK973 and control GSK943
| GSK973 | GSK943 | |
|---|---|---|
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| IUPAC name | (8-(fluoro-methyl)-3-((3-oxa-bicyclo[3.1.0]hexan-6-ylamino)-formyl)-9-phenyl-7-oxa-bicyclo[4.3.0]nona-1(6),2,4-trien-5-yl)-methylamino-methanone | (8-(fluoro-methyl)-3-((3-oxa-bicyclo[3.1.0]hexan-6-ylamino)-formyl)-9-phenyl-7-oxa-bicyclo[4.3.0]nona-1(6),2,4-trien-5-yl)-methylamino-methanone |
| Molecular weight | 410.16 g/mol | 410.16 g/mol |
| SMILES | [H][C@@]12COC[C@@]2([H])[C@@H]1NC(c1cc(C(NC)=O)c2c(c1)[C@H](c1ccccc1)[C@@H](CF)O2)=O | [H][C@@]12COC[C@@]2([H])[C@@H]1NC(c1cc(C(NC)=O)c2c(c1)[C@@H](c1ccccc1)[C@H](CF)O2)=O |
| InChi | InChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16-,17+,18-,19+,20+/m1/s1 | InChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16-,17+,18-,19+,20+/m0/s1 |
| InChi key | WZQLVEPIBAOOGF-RMMWZPCPSA-N | WZQLVEPIBAOOGF-PXTPFGJHSA-N |
| Molecular formular | C23H23FN2O4 | C23H23FN2O4 |
| Number of chiral centres | 4 | 4 |
| Number of rotational bonds | 7 | 7 |
| Number of hydrogen bond acceptors | 6 | 6 |
| Number of hydrogen bond donors | 2 | 2 |