PRD_002133
概要
| 名称: | (17S,20S,23S,29S)-20-benzyl-29-{[(2S)-2-(methylamino)propanoyl]amino}-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexaazapentacyclo[29.2.2.2~12,15~.1~4,7~.0~23,27~]octatriaconta-1(33),4(38),5,12,14,31,34,36-octaene-17-carboxylic acid (non-preferred name) |
| 組成式: | C42 H50 N8 O8 |
| 化学式量: | 794.895 |
| 分子種別: | peptide-like |
| ポリマー配列: | MAA, PHE, PRO, PHE, PHE, 3V7 |
| 非ポリマー要素: | |
| BIRDクラス: | Antagonist |
| PDB中の表現: | polymer |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (17S,20S,23S,29S)-20-benzyl-29-{[(2S)-2-(methylamino)propanoyl]amino}-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexaazapentacyclo[29.2.2.2~12,15~.1~4,7~.0~23,27~]octatriaconta-1(33),4(38),5,12,14,31,34,36-octaene-17-carboxylic acid (non-preferred name) |
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)C3NC(=O)C(NC(=O)C5N(C(=O)C(NC(=O)C(NC)C)Cc4ccc(OCc1nnn(c1)CCCOc2ccc(cc2)C3)cc4)CCC5)Cc6ccccc6 |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(OCc3cn(CCCOc4ccc(C[C@H](NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]6CCCN6C1=O)C(O)=O)cc4)nn3)cc2 |
| SMILES | CACTVS | 3.385 | CN[CH](C)C(=O)N[CH]1Cc2ccc(OCc3cn(CCCOc4ccc(C[CH](NC(=O)[CH](Cc5ccccc5)NC(=O)[CH]6CCCN6C1=O)C(O)=O)cc4)nn3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](C(=O)N[C@H]1Cc2ccc(cc2)OCc3cn(nn3)CCCOc4ccc(cc4)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)Cc6ccccc6)C(=O)O)NC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(=O)NC1Cc2ccc(cc2)OCc3cn(nn3)CCCOc4ccc(cc4)CC(NC(=O)C(NC(=O)C5CCCN5C1=O)Cc6ccccc6)C(=O)O)NC |
