Structure details of probe BI-1230 and control BI-1675
| BI-1230 | BI-1675 | |
|---|---|---|
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| IUPAC name | (1S,4R,7Z,14S,18R)-14-(cyclopentoxycarbonylamino)-18-[[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)thiazol-4-yl]-4-quinolyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid | (1S,4R,7Z,14S,18R)-14-(cyclopentoxycarbonylamino)-2,15-dioxo-18-(4-pyridyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid |
| Molecular weight | 817 g/mol | 554.6 g/mol |
| SMILES | CC(C)C(Nc1nc(cs1)c1cc(c2ccc(c(C)c2n1)OC)O[C@@H]1C[C@H]2C(N[C@@]3(CC3/C=C\CCCCC[C@@H](C(N2C1)=O)NC(=O)OC1CCCC1)C(O)=O)=O)=O | C1CC\C=C/C2C[C@@]2(C(O)=O)NC([C@@H]2C[C@H](CN2C([C@H](CC1)NC(=O)OC1CCCC1)=O)Oc1ccncc1)=O |
| InChi | InChI=1S/C42H52N6O9S/c1-23(2)36(49)46-40-44-31(22-58-40)30-19-34(28-16-17-33(55-4)24(3)35(28)43-30)56-27-18-32-37(50)47-42(39(52)53)20-25(42)12-8-6-5-7-9-15-29(38(51)48(32)21-27)45-41(54)57-26-13-10-11-14-26/h8,12,16-17,19,22-23,25-27,29,32H,5-7,9-11,13-15,18,20-21H2,1-4H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49)/b12-8-/t25?,27-,29+,32+,42-/m1/s1 | InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 |
| InChi key | YQCVJBZPFAJZFJ-DVUQJCTJSA-N | WJXNVDYYZYLOAF-GILVJNHZSA-N |
| Molecular formular | C42H52N6O9S | C29H38N4O7 |
| Number of chiral centres | 5 | 5 |
| Number of rotational bonds | 12 | 7 |
| Number of hydrogen bond acceptors | 16 | 12 |
| Number of hydrogen bond donors | 4 | 3 |