Structure details of probe SR-302 and control SR-301
| SR-302 | SR-301 | |
|---|---|---|
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| IUPAC name | 4-cyclohexyl-2-((4-(((1,7-diaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-formylamino)-methyl)-phenyl)-formylamino)-1-(1-methylsulfonyl-piperidin-3-ylamino)-butan-1-one | 4-cyclohexyl-1-(1-methylsulfonyl-piperidin-3-ylamino)-2-((4-((9-phenyl-2,4,7,8,9-pentaaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-5-ylamino)-methyl)-phenyl)-formylamino)-butan-1-one |
| Molecular weight | 622.3 g/mol | 673.3 g/mol |
| SMILES | CS(N1CCCC(C1)NC([C@H](CCC1CCCCC1)NC(c1ccc(CNC(c2cnc3ccccn23)=O)cc1)=O)=O)(=O)=O | CS(N1CCCC(C1)NC([C@H](CCC1CCCCC1)NC(c1ccc(CNc2c3c(ncn2)n(c2ccccc2)nn3)cc1)=O)=O)(=O)=O |
| InChi | InChI=1S/C32H42N6O5S/c1-44(42,43)37-18-7-10-26(22-37)35-31(40)27(17-14-23-8-3-2-4-9-23)36-30(39)25-15-12-24(13-16-25)20-34-32(41)28-21-33-29-11-5-6-19-38(28)29/h5-6,11-13,15-16,19,21,23,26-27H,2-4,7-10,14,17-18,20,22H2,1H3,(H,34,41)(H,35,40)(H,36,39)/t26?,27-/m0/s1 | InChI=1S/C34H43N9O4S/c1-48(46,47)42-20-8-11-27(22-42)38-34(45)29(19-16-24-9-4-2-5-10-24)39-33(44)26-17-14-25(15-18-26)21-35-31-30-32(37-23-36-31)43(41-40-30)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,23-24,27,29H,2,4-5,8-11,16,19-22H2,1H3,(H,38,45)(H,39,44)(H,35,36,37)/t27?,29-/m0/s1 |
| InChi key | WGMNFJAFXXXRLZ-GEVKEYJPSA-N | JINDDPNTLQVRRX-ACEFPKFPSA-N |
| Molecular formular | C32H42N6O5S | C34H43N9O4S |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 14 | 14 |
| Number of hydrogen bond acceptors | 12 | 13 |
| Number of hydrogen bond donors | 3 | 3 |