2SU
概要
| 表記: | alpha-(fluoromethyl)-D-tryptophan |
| 組成式: | C12 H13 F N2 O2 |
| 電荷: | 0 |
| 化学式量: | 236.242 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 | alpha-(fluoromethyl)-D-tryptophan |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-azanyl-2-(fluoranylmethyl)-3-(1H-indol-3-yl)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 |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)(CF)Cc2c1ccccc1nc2 |
| InChI | InChI | 1.03 | InChI=1S/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | BZEQVHKJCVLJMC-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@](CF)(Cc1c[nH]c2ccccc12)C(O)=O |
| SMILES | CACTVS | 3.385 | N[C](CF)(Cc1c[nH]c2ccccc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)C[C@](CF)(C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)CC(CF)(C(=O)O)N |
