PRD_000504
Summary
| Name: | ADEP2 |
| Formula: | C41 H56 F2 N6 O8 |
| Fomular weight: | 798.916 |
| Component type: | peptide-like |
| Polymer sequences: | CXP, WFP, SER, PRO, YCP, ALA, MP8 |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Families: | FAM_000417 |
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-(3-cyclohexylpropanoyl)-N-[(6aS,12R,15aR,17R,21R,23aS)-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]-3,5-difluoro-L-phenylalaninamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(cc(F)c1)CC(NC(=O)CCC2CCCCC2)C(=O)NC3C(=O)N6C(C(=O)N5C(C(=O)NC(C(=O)N4C(C(=O)OC3)CC(C)C4)C)CCCC5)CCC6 |
| InChI | InChI | 1.03 | InChI=1S/C41H56F2N6O8/c1-24-17-34-41(56)57-23-31(46-36(51)30(20-27-18-28(42)21-29(43)19-27)45-35(50)14-13-26-9-4-3-5-10-26)39(54)48-16-8-12-33(48)40(55)47-15-7-6-11-32(47)37(52)44-25(2)38(53)49(34)22-24/h18-19,21,24-26,30-34H,3-17,20,22-23H2,1-2H3,(H,44,52)(H,45,50)(H,46,51)/t24-,25-,30+,31-,32+,33+,34-/m1/s1 |
| InChIKey | InChI | 1.03 | JMMFATBRTRMMEY-HULOBURYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](COC2=O)NC(=O)[C@H](Cc5cc(F)cc(F)c5)NC(=O)CCC6CCCCC6 |
| SMILES | CACTVS | 3.370 | C[CH]1C[CH]2N(C1)C(=O)[CH](C)NC(=O)[CH]3CCCCN3C(=O)[CH]4CCCN4C(=O)[CH](COC2=O)NC(=O)[CH](Cc5cc(F)cc(F)c5)NC(=O)CCC6CCCCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1C[C@H]2C(=O)OC[C@@H](C(=O)N3CCC[C@H]3C(=O)N4CCCC[C@H]4C(=O)N[C@H](C(=O)N2C1)C)NC(=O)[C@H](Cc5cc(cc(c5)F)F)NC(=O)CCC6CCCCC6 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CC2C(=O)OCC(C(=O)N3CCCC3C(=O)N4CCCCC4C(=O)NC(C(=O)N2C1)C)NC(=O)C(Cc5cc(cc(c5)F)F)NC(=O)CCC6CCCCC6 |
