PRD_002369
Summary
| Name: | ecumicin |
| Formula: | C83 H135 N14 O17 |
| Fomular weight: | 1601.044 |
| Component type: | peptide-like |
| Polymer sequences: | O7G, VAL, IML, THR, O7A, VAL, MLE, VAL, MVA, O7D, VAL, H14, VAL |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C83H136N14O17/c1-29-49(18)68(96(26)80(109)62(45(10)11)87-75(104)66(47(14)15)92(21)22)76(105)90-64-51(20)114-83(112)63(46(12)13)89-74(103)65(70(99)52-34-31-30-32-35-52)91-73(102)59(42(4)5)85-72(101)56(39-53-40-84-54-36-33-37-57(113-28)58(53)54)94(24)82(111)67(48(16)17)95(25)79(108)61(44(8)9)86-71(100)55(38-41(2)3)93(23)78(107)60(43(6)7)88-77(106)69(50(19)98)97(27)81(64)110/h30-37,40-51,55-56,59-70,74,84,89,98-99,103H,29,38-39H2,1-28H3,(H,85,101)(H,86,100)(H,87,104)(H,88,106)(H,90,105)(H,91,102)/t49-,50-,51+,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,74?/m0/s1 |
| InChIKey | InChI | 1.06 | JXMBUGXOOCIRJS-JMCZMXISSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](N[C](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C1=O)C(C)C)C(C)C)C(C)C)[C@H](O)c4ccccc4)C(C)C |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C)C(C)C)C(=O)N[CH]1[CH](C)OC(=O)[CH](N[C](O)[CH](NC(=O)[CH](NC(=O)[CH](Cc2c[nH]c3cccc(OC)c23)N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC(=O)[CH]([CH](C)O)N(C)C1=O)C(C)C)C(C)C)C(C)C)[CH](O)c4ccccc4)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC(=O)[C@@H](N[C]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C1=O)C)[C@H](C)O)C(C)C)C)CC(C)C)C(C)C)C)C(C)C)C)Cc2c[nH]c3c2c(ccc3)OC)C(C)C)[C@@H](c4ccccc4)O)O)C(C)C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(C(=O)NC1C(OC(=O)C(N[C](C(NC(=O)C(NC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(N(C1=O)C)C(C)O)C(C)C)C)CC(C)C)C(C)C)C)C(C)C)C)Cc2c[nH]c3c2c(ccc3)OC)C(C)C)C(c4ccccc4)O)O)C(C)C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C |
