A1H7L
概要
| 表記: | (2~{S})-2-[[(3~{R})-3-[[(2~{R})-2-[(2-cyanopyridin-4-yl)carbonylamino]hexanoyl]amino]-4-(1~{H}-indol-3-yl)butanoyl]amino]-3-pyridin-4-yl-propanoic acid |
| 組成式: | C33 H35 N7 O5 |
| 電荷: | 0 |
| 化学式量: | 609.675 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~{S})-2-[[(3~{R})-3-[[(2~{R})-2-[(2-cyanopyridin-4-yl)carbonylamino]hexanoyl]amino]-4-(1~{H}-indol-3-yl)butanoyl]amino]-3-pyridin-4-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 |
| InChI | InChI | 1.06 | InChI=1S/C33H35N7O5/c1-2-3-7-28(40-31(42)22-11-14-36-25(16-22)19-34)32(43)38-24(17-23-20-37-27-8-5-4-6-26(23)27)18-30(41)39-29(33(44)45)15-21-9-12-35-13-10-21/h4-6,8-14,16,20,24,28-29,37H,2-3,7,15,17-18H2,1H3,(H,38,43)(H,39,41)(H,40,42)(H,44,45)/t24-,28-,29+/m1/s1 |
| InChIKey | InChI | 1.06 | VEFWZDZSXQXSNX-USOMCTOXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@@H](NC(=O)c1ccnc(c1)C#N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc2ccncc2)C(O)=O)Cc3c[nH]c4ccccc34 |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH](CC(=O)N[CH](Cc2ccncc2)C(O)=O)Cc3c[nH]c4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@H](C(=O)N[C@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@@H](Cc3ccncc3)C(=O)O)NC(=O)c4ccnc(c4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)CC(=O)NC(Cc3ccncc3)C(=O)O)NC(=O)c4ccnc(c4)C#N |
