PRD_002111
Summary
| Name: | ADEP-2B5Me |
| Formula: | C41 H56 F2 N6 O8 |
| Fomular weight: | 798.916 |
| Component type: | peptide-like |
| Polymer sequences: | WFP, THR, PRO, 3A0, ALA, PRO |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 14.52 | 3,5-difluoro-Nalpha-[(2E,5S)-5-methylhept-2-enoyl]-N-[(2S,5R,6aS,10R,12S,13R,15aS,19R,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 |
| OpenEye OEToolkits | 3.1.0.0 | (~{E},5~{S})-~{N}-[(2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-oxidanylidene-1-[[(3~{S},9~{S},10~{R},13~{S},19~{S},22~{S},24~{S})-10,19,24-trimethyl-2,8,12,18,21-pentakis(oxidanylidene)-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.0^{3,7}.0^{13,17}]hexacosan-9-yl]amino]propan-2-yl]-5-methyl-hept-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(CC)C\C=C\C(=O)NC(Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N2CCCC2C(=O)N2CCC(C)CC2C(=O)NC(C)C(=O)N2CCCC2C(=O)OC1C |
| 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 | 3.1.0.0 | 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 | 3.1.0.0 | 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 |
