GD2
概要
| 表記: | (3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide |
| 組成式: | C20 H22 N6 O3 |
| 電荷: | 0 |
| 化学式量: | 394.427 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (11~{S})-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraene-6-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc3OCC(CC=C)n1c32)C(N)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H22N6O3/c1-4-6-13-10-29-16-9-12(18(21)27)8-14-17(16)26(13)20(22-14)23-19(28)15-7-11(3)24-25(15)5-2/h4,7-9,13H,1,5-6,10H2,2-3H3,(H2,21,27)(H,22,23,28)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | FUJSVEJZTWYXMY-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1nc(C)cc1C(=O)Nc2nc3cc(cc4OC[C@H](CC=C)n2c34)C(N)=O |
| SMILES | CACTVS | 3.385 | CCn1nc(C)cc1C(=O)Nc2nc3cc(cc4OC[CH](CC=C)n2c34)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc4c3n2[C@H](CO4)CC=C)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc4c3n2C(CO4)CC=C)C(=O)N |
