Structure details of probe MSD-M1PAM and control MSD-M1PAM-NC
| MSD-M1PAM | MSD-M1PAM-NC | |
|---|---|---|
|
|
|
| IUPAC name | 7-((4-cyano-4-(pyridin-2-yl)-piperidin-1-yl)-methyl)-10-oxo-1-aza-bicyclo[4.4.0]deca-2,4,6,8-tetraene-9-carboxylic acid | 1-((2-oxo-3-((pyrrolidin-1-yl)-formyl)-1-aza-bicyclo[4.4.0]deca-3,5,7,9-tetraen-5-yl)-methyl)-4-(pyridin-2-yl)-piperidine-4-carbonitrile |
| Molecular weight | 388.2 g/mol | 441.2 g/mol |
| SMILES | C1CN(CCC1(C#N)c1ccccn1)CC1C=C(C(O)=O)C(N2C=CC=CC=12)=O | C1CCN(C1)C(C1=CC(CN2CCC(CC2)(C#N)c2ccccn2)=C2C=CC=CN2C1=O)=O |
| InChi | InChI=1S/C22H20N4O3/c23-15-22(19-6-1-3-9-24-19)7-11-25(12-8-22)14-16-13-17(21(28)29)20(27)26-10-4-2-5-18(16)26/h1-6,9-10,13H,7-8,11-12,14H2,(H,28,29) | InChI=1S/C26H27N5O2/c27-19-26(23-8-1-3-11-28-23)9-15-29(16-10-26)18-20-17-21(24(32)30-12-5-6-13-30)25(33)31-14-4-2-7-22(20)31/h1-4,7-8,11,14,17H,5-6,9-10,12-13,15-16,18H2 |
| InChi key | RJTJRVASUFIDQM-UHFFFAOYSA-N | ASAKPTPDFNXOQN-UHFFFAOYSA-N |
| Molecular formular | C22H20N4O3 | C26H27N5O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 5 | 6 |
| Number of hydrogen bond acceptors | 8 | 7 |
| Number of hydrogen bond donors | 1 | 0 |