ERK
Summary
| Name: | 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide |
| Formula: | C27 H28 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 505.996 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H28ClN5O3/c1-17(18-5-3-2-4-6-18)30-24(34)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,17,21H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | IRHJKWVMKNYGNX-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl |
