Structure details of probe BI-1942
| BI-1942 | |
|---|---|
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| IUPAC name | 3-(3,5-dioxo-2-((2,4,7-trimethyl-7-aza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraen-9-yl)-methyl)-2,4,7-triaza-bicyclo[4.4.0]deca-1(10),6,8-trien-4-yl)-pentanoic acid |
| Molecular weight | 434.2 g/mol |
| SMILES | CC[C@H](CC(O)=O)N1C(c2c(cccn2)N(Cc2cn(C)c3cc(C)cc(C)c23)C1=O)=O |
| InChi | InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 |
| InChi key | PCJVXTDIDUMIRR-QGZVFWFLSA-N |
| Molecular formular | C24H26N4O4 |
| Number of chiral centres | 1 |
| Number of rotational bonds | 6 |
| Number of hydrogen bond acceptors | 8 |
| Number of hydrogen bond donors | 1 |