PRD_001138
概要
| 名称: | (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide |
| 組成式: | C31 H45 F2 N5 O5 |
| 電荷: | 0 |
| 化学式量: | 605.716 |
| 分子種別: | NON-POLYMER |
| ポリマー配列: | MAA, 1Y2, 1Y3, 1XY |
| 非ポリマー要素: | |
| BIRDクラス: | Antagonist |
| PDB中の表現: | single molecule |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (3S,7R,8aR)-2-[(2S)-2-[4,4-bis(fluoranyl)cyclohexyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]ethanoyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide |
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 | FC1(F)CCC(CC1)C(NC(=O)C(NC)C)C(=O)N2CC5N(CC2C(=O)NC3c4c(OCC3)cccc4)CC(OCC)C5 |
| InChI | InChI | 1.03 | InChI=1S/C31H45F2N5O5/c1-4-42-22-15-21-16-38(30(41)27(36-28(39)19(2)34-3)20-9-12-31(32,33)13-10-20)25(18-37(21)17-22)29(40)35-24-11-14-43-26-8-6-5-7-23(24)26/h5-8,19-22,24-25,27,34H,4,9-18H2,1-3H3,(H,35,40)(H,36,39)/t19-,21+,22+,24+,25-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | WQLHYSFOEZZZDD-QAPMSZJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4ccccc34)C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCC(F)(F)CC5 |
| SMILES | CACTVS | 3.385 | CCO[CH]1C[CH]2CN([CH](CN2C1)C(=O)N[CH]3CCOc4ccccc34)C(=O)[CH](NC(=O)[CH](C)NC)C5CCC(F)(F)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4c3cccc4)C(=O)[C@H](C5CCC(CC5)(F)F)NC(=O)[C@H](C)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC1CC2CN(C(CN2C1)C(=O)NC3CCOc4c3cccc4)C(=O)C(C5CCC(CC5)(F)F)NC(=O)C(C)NC |
