I6M
概要
| 表記: | N~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide |
| 組成式: | C25 H30 Cl F N6 O3 |
| 電荷: | 0 |
| 化学式量: | 516.996 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~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-[[(2~{R})-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide |
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 | Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCCC1CO |
| InChI | InChI | 1.03 | InChI=1S/C25H30ClFN6O3/c26-20-6-4-17(10-21(20)27)31-23(35)24(36)32-22-16(11-30-25(28)29)9-15-8-14(3-5-19(15)22)12-33-7-1-2-18(33)13-34/h3-6,8,10,16,18,22,34H,1-2,7,9,11-13H2,(H,31,35)(H,32,36)(H4,28,29,30)/t16-,18-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | PDHLMXYSEXYAHU-RADWXHQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NC[C@H]1Cc2cc(CN3CCC[C@@H]3CO)ccc2[C@@H]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4 |
| SMILES | CACTVS | 3.385 | NC(=N)NC[CH]1Cc2cc(CN3CCC[CH]3CO)ccc2[CH]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NC[C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CN4CCC[C@@H]4CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CN3CCCC3CO)CC(C2NC(=O)C(=O)Nc4ccc(c(c4)F)Cl)CNC(=N)N |
