Structure details of probe JNJ-3738 and control JNJ-6240
| JNJ-3738 | JNJ-6240 | |
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| IUPAC name | 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one | 1-[3-[4-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]-1-piperidyl]azetidin-1-yl]ethanone |
| Molecular weight | 564.25 g/mol | 540.25 g/mol |
| SMILES | CC#CC(N1CC(C1)N1CCC(CC1)c1cc(C)c2c(c1)Nc1c(c(ncn1)N1CCS(CC1)(=O)=O)[C@@H](C)O2)=O | CC(N1CC(C1)N1CCC(CC1)c1cc(C)c2c(c1)Nc1c(c(ncn1)N1CCS(CC1)(=O)=O)[C@@H](C)O2)=O |
| InChi | InChI=1S/C29H36N6O4S/c1-4-5-25(36)35-16-23(17-35)33-8-6-21(7-9-33)22-14-19(2)27-24(15-22)32-28-26(20(3)39-27)29(31-18-30-28)34-10-12-40(37,38)13-11-34/h14-15,18,20-21,23H,6-13,16-17H2,1-3H3,(H,30,31,32)/t20-/m1/s1 | InChI=1S/C27H36N6O4S/c1-17-12-21(20-4-6-31(7-5-20)22-14-33(15-22)19(3)34)13-23-25(17)37-18(2)24-26(30-23)28-16-29-27(24)32-8-10-38(35,36)11-9-32/h12-13,16,18,20,22H,4-11,14-15H2,1-3H3,(H,28,29,30)/t18-/m1/s1 |
| InChi key | OLEFHQBTXFCZON-HXUWFJFHSA-N | VFSZSVNLAQBKOO-GOSISDBHSA-N |
| Molecular formular | C29H36N6O4S | C27H36N6O4S |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 5 | 4 |
| Number of hydrogen bond acceptors | 10 | 10 |
| Number of hydrogen bond donors | 1 | 1 |