PRD_000317
概要
| 名称: | N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-prolinamide |
| 組成式: | C21 H37 B N4 O8 |
| 化学式量: | 484.351 |
| 分子種別: | peptide-like |
| ポリマー配列: | MSU, ALA, ALA, PRO, BLE |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000184 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | [(1R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butyl]boronic 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(B(O)O)CC(C)C)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C21H37BN4O8/c1-12(2)11-16(22(32)33)25-20(30)15-7-6-10-26(15)21(31)14(4)24-19(29)13(3)23-17(27)8-9-18(28)34-5/h12-16,32-33H,6-11H2,1-5H3,(H,23,27)(H,24,29)(H,25,30)/t13-,14?,15?,16-/m0/s1 |
| InChIKey | InChI | 1.03 | YXINIRXWSQSJSI-LBDPXKHJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)B(O)O |
| SMILES | CACTVS | 3.370 | COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](CC(C)C)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B([C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O |
