Structure details of probe BI-2081 and control BI-0340
| BI-2081 | BI-0340 | |
|---|---|---|
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| IUPAC name | 2-(4-(5-fluoro-2-(4-(3-hydroxy-3-methyl-butoxy)-2,6-dimethyl-phenyl)-bicyclo[4.3.0]nona-1(6),2,4-trien-7-yloxy)-7-oxa-bicyclo[4.3.0]nona-1,3,5-trien-9-yl)-acetic acid | 2-(4-(5-fluoro-2-(4-(3-methoxy-propylsulfonyl)-2,6-dimethyl-phenyl)-bicyclo[4.3.0]nona-1(6),2,4-trien-7-yloxy)-7-oxa-bicyclo[4.3.0]nona-1,3,5-trien-9-yl)-acetic acid |
| Molecular weight | 534.24 g/mol | 568.19 g/mol |
| SMILES | Cc1cc(cc(C)c1c1ccc(c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(O)=O)F)OCCC(C)(C)O | Cc1cc(cc(C)c1c1ccc(c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(O)=O)F)S(CCCOC)(=O)=O |
| InChi | InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 | InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 |
| InChi key | VXNAMCLMCBLNOL-NFQMXDRXSA-N | PHYBFLAZLZLAGT-NFQMXDRXSA-N |
| Molecular formular | C32H35FO6 | C31H33FO7S |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 9 | 10 |
| Number of hydrogen bond acceptors | 7 | 10 |
| Number of hydrogen bond donors | 2 | 1 |