MQH
概要
| 表記: | Bottromycin A2 |
| 組成式: | C42 H62 N8 O7 S |
| 電荷: | 0 |
| 化学式量: | 823.056 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 | methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-2,8,11-tris(oxidanylidene)-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate |
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 | 1.03 | InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1 |
| InChIKey | InChI | 1.03 | KSIZLOPUXFSFNR-XZNJZDOZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4 |
| SMILES | CACTVS | 3.385 | COC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH](C)[CH]2C(=O)N[CH](C(C)C)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](/C(=N\[C@H](C(=O)N[C@@H]([C@@H](C)c3ccccc3)C(=O)N[C@H](CC(=O)OC)c4nccs4)C(C)(C)C)/NCC2=O)C(C)(C)C)C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCN2C1C(=O)NC(C(=O)NC(C(=NC(C(=O)NC(C(C)c3ccccc3)C(=O)NC(CC(=O)OC)c4nccs4)C(C)(C)C)NCC2=O)C(C)(C)C)C(C)C |
