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 |
| InChI | InChI | 1.06 | InChI=1S/C37H50N6O8/c1-4-5-16-31(44)39-26(20-25-12-7-6-8-13-25)32(45)40-27-22-51-37(50)30-19-23(2)21-43(30)34(47)24(3)38-33(46)28-14-9-10-17-41(28)36(49)29-15-11-18-42(29)35(27)48/h5-8,12-13,16,23-24,26-30H,4,9-11,14-15,17-22H2,1-3H3,(H,38,46)(H,39,44)(H,40,45)/b16-5+/t23-,24+,26+,27+,28+,29+,30+/m1/s1 |
| InChIKey | InChI | 1.06 | ILDRMSOGNMCCAA-ACFJSGLGSA-N |
| 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 | 2.0.7 | 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 | 2.0.7 | CCC=CC(=O)NC(Cc1ccccc1)C(=O)NC2COC(=O)C3CC(CN3C(=O)C(NC(=O)C4CCCCN4C(=O)C5CCCN5C2=O)C)C |
