W06
概要
| 表記: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid |
| 組成式: | C17 H11 F11 N2 O3 |
| 電荷: | 0 |
| 化学式量: | 500.263 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 | 2.0.4 | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]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 | 1.03 | InChI=1S/C17H11F11N2O3/c18-13(19,14(20,21)15(22,23)16(24,25)17(26,27)28)12(33)30-10(11(31)32)5-7-6-29-9-4-2-1-3-8(7)9/h1-4,6,10,29H,5H2,(H,30,33)(H,31,32)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | HOHTXGBLBJYLPP-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F |
