Structure details of probe ABT-546 and control A-545
| ABT-546 | A-545 | |
|---|---|---|
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| IUPAC name | 1-(2-dibutylamino-2-oxo-ethyl)-2-(2,2-dimethyl-pentyl)-4-(5-methoxy-7,9-dioxa-bicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)-pyrrolidine-3-carboxylic acid | 1-(2-dibutylamino-2-oxo-ethyl)-2-(2,2-dimethyl-pentyl)-4-(5-methoxy-7,9-dioxa-bicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)-pyrrolidine-3-carboxylic acid |
| Molecular weight | 532.4 | 532.4 g/mol |
| SMILES | CCCCN(CCCC)C(CN1C[C@H](c2cc(c3c(c2)OCO3)OC)[C@@H](C(O)=O)[C@@H]1CC(C)(C)CCC)=O | CCCCN(CCCC)C(CN1C[C@@H](c2cc(c3c(c2)OCO3)OC)[C@H](C(O)=O)[C@H]1CC(C)(C)CCC)=O |
| InChi | InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1 | InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m0/s1 |
| InChi key | OAEWNSKRLBVVBV-QSEAXJEQSA-N | OAEWNSKRLBVVBV-OBTVHEKISA-N |
| Molecular formular | C30H48N2O6 | C30H48N2O6 |
| Number of chiral centres | 3 | 3 |
| Number of rotational bonds | 15 | 15 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 1 | 1 |