PRD_002111
Summary
| Name: | 3,5-difluoro-Nalpha-[(2E,5S)-5-methylhept-2-enoyl]-N-[(2S,6aS,12S,13R,15aS,21S,23aS)-2,13,21-trimethyl-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]-L-phenylalaninamide |
| Formula: | C41 H56 F2 N6 O8 |
| Fomular weight: | 798.916 |
| Component type: | peptide-like |
| Polymer sequences: | 39Y, WFP, THR, PRO, 3A0, ALA, PRO |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 3,5-difluoro-Nalpha-[(2E,5S)-5-methylhept-2-enoyl]-N-[(2S,6aS,12S,13R,15aS,21S,23aS)-2,13,21-trimethyl-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]-L-phenylalaninamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(cc(F)c1)CC(NC(=O)/C=C/CC(C)CC)C(=O)NC2C(=O)N5C(C(=O)N4C(C(=O)NC(C(=O)N3C(C(=O)OC2C)CCC3)C)CC(C)CC4)CCC5 |
| InChI | InChI | 1.06 | InChI=1S/C41H56F2N6O8/c1-6-23(2)10-7-13-34(50)45-30(21-27-19-28(42)22-29(43)20-27)36(51)46-35-26(5)57-41(56)32-12-9-16-48(32)38(53)25(4)44-37(52)33-18-24(3)14-17-49(33)39(54)31-11-8-15-47(31)40(35)55/h7,13,19-20,22-26,30-33,35H,6,8-12,14-18,21H2,1-5H3,(H,44,52)(H,45,50)(H,46,51)/b13-7+/t23-,24-,25-,26+,30-,31-,32-,33-,35-/m0/s1 |
| InChIKey | InChI | 1.06 | SPOKWDHEEUSSPB-WIJQLKAGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@@H]4C[C@@H](C)CCN4C(=O)[C@@H]5CCCN5C2=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)CC=CC(=O)N[CH](Cc1cc(F)cc(F)c1)C(=O)N[CH]2[CH](C)OC(=O)[CH]3CCCN3C(=O)[CH](C)NC(=O)[CH]4C[CH](C)CCN4C(=O)[CH]5CCCN5C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)C/C=C/C(=O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)N[C@H]2[C@H](OC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CCN4C(=O)[C@@H]5CCCN5C2=O)C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)CC=CC(=O)NC(Cc1cc(cc(c1)F)F)C(=O)NC2C(OC(=O)C3CCCN3C(=O)C(NC(=O)C4CC(CCN4C(=O)C5CCCN5C2=O)C)C)C |
