W09
概要
表記: | N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan |
組成式: | C20 H11 F17 N2 O3 |
電荷: | 0 |
化学式量: | 650.286 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 | N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan |
OpenEye OEToolkits | 1.7.6 | (2S)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecakis(fluoranyl)nonanoylamino]-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 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C(=O)O)Cc2c1ccccc1nc2 |
InChI | InChI | 1.03 | InChI=1S/C20H11F17N2O3/c21-13(22,12(42)39-10(11(40)41)5-7-6-38-9-4-2-1-3-8(7)9)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-4,6,10,38H,5H2,(H,39,42)(H,40,41)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | HXHWGNOIRHNHBC-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)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)C(F)(F)C(F)(F)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |