VB2
概要
| 表記: | 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide |
| 組成式: | C26 H38 N6 O3 |
| 電荷: | 0 |
| 化学式量: | 482.618 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C26H38N6O3/c1-25(2)8-11-31(12-9-25)15-19-5-6-20(21(33)13-19)24(34)28-16-26(35)7-4-10-32(17-26)23-14-22(27-3)29-18-30-23/h5-6,13-14,18,33,35H,4,7-12,15-17H2,1-3H3,(H,28,34)(H,27,29,30)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | BEGALFNTKBNFJE-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(ncn1)N2CCC[C@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2 |
| SMILES | CACTVS | 3.385 | CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NC[C@]3(CCCN(C3)c4cc(ncn4)NC)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NC)O)C |
