PRD_002101
概要
| 名称: | N-[(6R,9S,10R,13S,15aR,22S,24aR)-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-18-(morpholin-4-ylmethyl)-5,8,12,15,21,24-hexaoxo-13-phenyl-1,2,3,5,6,7,8,9,10,13,14,15,15a,16,19,21,22,23,24,24a-icosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide |
| 組成式: | C50 H63 N9 O10 |
| 化学式量: | 950.09 |
| 分子種別: | peptide-like |
| ポリマー配列: | MHW, THR, DBB, PRO, MHU, 04X, 004 |
| 非ポリマー要素: | |
| BIRDクラス: | Antibiotic |
| PDB中の表現: | polymer |
| 化合物の詳細: | Linopristin is an antibiotic of the streptogramin B class. It is one of the components of the antibiotic combination NXL103, an experimental drug candidate under development by Novexel. It is an oral streptogramin antibiotic that has potent in vitro activity against certain Gram positive bacteria including methicillin resistant Staphylococcus aureus (MRSA) as well as the important respiratory pathogens including penicillin-, macrolide- and quinolone-resistant strains. |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(6R,9S,10R,13S,15aR,22S,24aR)-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-18-(morpholin-4-ylmethyl)-5,8,12,15,21,24-hexaoxo-13-phenyl-1,2,3,5,6,7,8,9,10,13,14,15,15a,16,19,21,22,23,24,24a-icosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide |
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=C4N1CCCC1C(=O)N(C)C(C(=O)N5CC(=CCC5C(=O)NC(c2ccccc2)C(=O)OC(C)C(NC(=O)c3ncccc3O)C(=O)NC4CC)CN6CCOCC6)Cc7ccc(N(C)C)cc7 |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC=C(CN4CCOCC4)CN3C(=O)[C@H](Cc5ccc(cc5)N(C)C)N(C)C(=O)[C@@H]6CCCN6C1=O)c7ccccc7 |
| SMILES | CACTVS | 3.385 | CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC=C(CN4CCOCC4)CN3C(=O)[CH](Cc5ccc(cc5)N(C)C)N(C)C(=O)[CH]6CCCN6C1=O)c7ccccc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC(=CC[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CN6CCOCC6)Cc7ccc(cc7)N(C)C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(=CCC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CN6CCOCC6)Cc7ccc(cc7)N(C)C)C |
