PRD_002101
Summary
| Name: | 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 |
| Formula: | C50 H63 N9 O10 |
| Fomular weight: | 950.09 |
| Component type: | peptide-like |
| Polymer sequences: | MHW, THR, DBB, PRO, MHU, 04X, 004 |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | 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. |
| Program | Version | Name |
| 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| 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 |
