PRD_002274
Summary
| Name: | N-[(6aR,12R,15aR,17R,21R,23aR)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-Nalpha-[(2E)-pent-2-enoyl]-L-phenylalaninamide |
| Formula: | C37 H50 N6 O8 |
| Fomular weight: | 706.828 |
| Component type: | peptide-like |
| Polymer sequences: | 9TS, PHE, SER, PRO, YCP, ALA, MP8 |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(6aR,12R,15aR,17R,21R,23aR)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-Nalpha-[(2E)-pent-2-enoyl]-L-phenylalaninamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(\C=C\CC)(NC(C(=O)NC1C(=O)N4C(C(=O)N3C(C(=O)NC(C(=O)N2C(C(OC1)=O)CC(C2)C)C)CCCC3)CCC4)Cc5ccccc5)=O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O |
| SMILES | CACTVS | 3.385 | CCC=CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH]2COC(=O)[CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH]4CCCCN4C(=O)[CH]5CCCN5C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC=CC(=O)NC(Cc1ccccc1)C(=O)NC2COC(=O)C3CC(CN3C(=O)C(NC(=O)C4CCCCN4C(=O)C5CCCN5C2=O)C)C |
