PRD_000387
概要
| 名称: | N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-N-{(1R)-1-[(S)-[(1S)-2-{[(1R)-1-carboxyethyl]amino}-1-methyl-2-oxoethoxy](hydroxy)phosphoryl]-2-methylpropyl}-L-prolinamide |
| 組成式: | C26 H46 N5 O11 P |
| 化学式量: | 635.644 |
| 分子種別: | peptide-like |
| ポリマー配列: | BOC, ALA, ALA, PRO, PVA, LAC, ALA |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000258 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-N-{(1R)-1-[(S)-{[(2S)-1-{[(1R)-1-carboxyethyl]amino}-1-oxopropan-2-yl]oxy}(hydroxy)phosphoryl]-2-methylpropyl}-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]propyl]-oxidanyl-phosphoryl]oxypropanoyl]amino]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 | O=C(NC(C(C)C)P(=O)(OC(C(=O)NC(C(=O)O)C)C)O)C1N(C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C26H46N5O11P/c1-13(2)22(43(39,40)42-17(6)20(33)28-16(5)24(36)37)30-21(34)18-11-10-12-31(18)23(35)15(4)27-19(32)14(3)29-25(38)41-26(7,8)9/h13-18,22H,10-12H2,1-9H3,(H,27,32)(H,28,33)(H,29,38)(H,30,34)(H,36,37)(H,39,40)/t14-,15?,16+,17-,18+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | HNTUQMKXIPFXNH-NPYIXMRJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[P](O)(=O)O[C@@H](C)C(=O)N[C@@H](C)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)[CH](C)NC(=O)OC(C)(C)C)[P](O)(=O)O[CH](C)C(=O)N[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)P(=O)(O)O[C@@H](C)C(=O)N[C@@H](C)C(=O)O)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)P(=O)(O)OC(C)C(=O)NC(C)C(=O)O |
