GZI
概要
| 表記: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid |
| 組成式: | C27 H34 F2 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 500.581 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 | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid |
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 | 1.06 | InChI=1S/C27H34F2N4O3/c1-16(27(34)35)15-33-17(2)13-20-19-7-4-5-8-22(19)32-24(20)25(33)23-18(3)26(31-14-21(23)29)36-12-11-30-10-6-9-28/h4-5,7-8,14,16-17,25,30,32H,6,9-13,15H2,1-3H3,(H,34,35)/t16-,17-,25-/m1/s1 |
| InChIKey | InChI | 1.06 | JMHAEPDWKOSCPH-RYUVBPIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C[C@@H](C)C(O)=O)c4c(C)c(OCCNCCCF)ncc4F |
| SMILES | CACTVS | 3.385 | C[CH]1Cc2c([nH]c3ccccc23)[CH](N1C[CH](C)C(O)=O)c4c(C)c(OCCNCCCF)ncc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(cnc1OCCNCCCF)F)[C@@H]2c3c(c4ccccc4[nH]3)C[C@H](N2C[C@@H](C)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(cnc1OCCNCCCF)F)C2c3c(c4ccccc4[nH]3)CC(N2CC(C)C(=O)O)C |
