PRD_000503
Summary
| Name: | ADEP1 |
| Formula: | C38 H50 N6 O8 |
| Fomular weight: | 718.839 |
| Component type: | peptide-like |
| Polymer sequences: | OTT, PHE, SER, PRO, MAA, ALA, MP8 |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Families: | FAM_000417 |
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-[(2E,4E,6E)-octa-2,4,6-trienoyl]-N-[(2S,6S,9R,11aS,17S,20aS)-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxohexadecahydro-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-yl]-L-phenylalaninamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(\C=C\C=C\C=C/C)NC(C(=O)NC1C(=O)N3C(C(=O)N(C)C(C(=O)NC(C(=O)N2C(C(=O)OC1)CC(C)C2)C)C)CCC3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C38H50N6O8/c1-6-7-8-9-13-18-32(45)40-28(21-27-15-11-10-12-16-27)34(47)41-29-23-52-38(51)31-20-24(2)22-44(31)35(48)25(3)39-33(46)26(4)42(5)37(50)30-17-14-19-43(30)36(29)49/h6-13,15-16,18,24-26,28-31H,14,17,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,41,47) |
| InChIKey | InChI | 1.03 | ZGRSXMWWGUOTAO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C/C=C/C=C/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](C)N(C)C(=O)[C@@H]4CCCN4C2=O |
| SMILES | CACTVS | 3.370 | CC=CC=CC=CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH]2COC(=O)[CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH](C)N(C)C(=O)[CH]4CCCN4C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C=C/C=C/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](N(C(=O)[C@@H]4CCCN4C2=O)C)C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)NC2COC(=O)C3CC(CN3C(=O)C(NC(=O)C(N(C(=O)C4CCCN4C2=O)C)C)C)C |
