PRD_002430
概要
| 名称: | Darobactin 9 |
| 組成式: | C49 H57 N12 O12 |
| 化学式量: | 1006.05 |
| 分子種別: | peptide-like |
| ポリマー配列: | 0AF, ASN, TRP, SER, LYS, SER, TRP |
| 非ポリマー要素: | |
| BIRDクラス: | Antibiotic |
| PDB中の表現: | polymer |
| 化合物の詳細: | The native darobactin A producer Photorhabdus khanii HGB1456 shows very limited production under laboratory cultivation conditions. Hence scientists designed heterologous expression of the darobactin biosynthetic gene cluster (BGC) in Escherichia coli. Rational design of darA variant resulted in the production of new 'non-natural' darobactin derivatives. One of the non-natural compounds, darobactin 9, was more potent than darobactin A. |
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 3.1.0.0 | 3-[(17~{S},20~{S},23~{S},26~{S},29~{S})-17-azanyl-20-(2-azanyl-2-oxidanylidene-ethyl)-26-(hydroxymethyl)-29-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-18,21,24,27-tetrakis(oxidanylidene)-6-oxa-2,13,19,22,25,28-hexazahexacyclo[29.3.1.0^{4,34}.0^{5,23}.0^{7,12}.0^{11,15}]pentatriaconta-1(34),3,7,9,11,14,31(35),32-octaen-30-yl]propylazanium |
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_CANONICAL | CACTVS | 3.385 | N[C@H]1Cc2c[nH]c3c(O[C@H]4[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](CCC[NH3+])c5ccc6c([nH]cc46)c5)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(O)=O)cccc23 |
| SMILES | CACTVS | 3.385 | N[CH]1Cc2c[nH]c3c(O[CH]4[CH](NC(=O)[CH](CC(N)=O)NC1=O)C(=O)N[CH](CO)C(=O)N[CH]([CH](CCC[NH3+])c5ccc6c([nH]cc46)c5)C(=O)N[CH](CO)C(=O)N[CH](Cc7c[nH]c8ccccc78)C(O)=O)cccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3C(c4ccc5c(c4)[nH]cc5C6[C@@H](C(=O)N[C@H](C(=O)N3)CO)NC(=O)[C@@H](NC(=O)[C@H](Cc7c[nH]c8c7cccc8O6)N)CC(=O)N)CCC[NH3+] |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CO)NC(=O)C3C(c4ccc5c(c4)[nH]cc5C6C(C(=O)NC(C(=O)N3)CO)NC(=O)C(NC(=O)C(Cc7c[nH]c8c7cccc8O6)N)CC(=O)N)CCC[NH3+] |
