Structure details of probe TP-030-2 and control TP-030n
| TP-030-2 | TP-030n | |
|---|---|---|
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| IUPAC name | 8-benzyl-7-bromo-3-(6-methyl-5-oxo-2-oxa-6-aza-bicyclo[5.4.0]undeca-1(7),8,10-trien-4-yl)-3,8,9-triaza-bicyclo[4.3.0]nona-1(9),6-dien-2-one | (3S)-3-[2-[(1,1-dioxothian-4-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one |
| Molecular weight | 480.08 g/mol | 458.2 g/mol |
| SMILES | CN1C([C@H](COc2ccccc12)N1CCc2c(C1=O)nn(Cc1ccccc1)c2[Br])=O | CN1C([C@H](COc2ccccc12)N1CCc2cn(CC3CCS(CC3)(=O)=O)nc2C1=O)=O |
| InChi | InChI=1S/C23H21BrN4O3/c1-26-17-9-5-6-10-19(17)31-14-18(22(26)29)27-12-11-16-20(23(27)30)25-28(21(16)24)13-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3/t18-/m0/s1 | InChI=1S/C22H26N4O5S/c1-24-17-4-2-3-5-19(17)31-14-18(21(24)27)26-9-6-16-13-25(23-20(16)22(26)28)12-15-7-10-32(29,30)11-8-15/h2-5,13,15,18H,6-12,14H2,1H3/t18-/m0/s1 |
| InChi key | KHVVJKLNKLQLJZ-SFHVURJKSA-N | IVVSBEQDCAZLFY-SFHVURJKSA-N |
| Molecular formular | C23H21BrN4O3 | C22H26N4O5S |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 3 | 3 |
| Number of hydrogen bond acceptors | 6 | 10 |
| Number of hydrogen bond donors | 0 | 0 |