A1IRY
Summary
| Name: | Mycobactin S |
| Synonyms: | [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate |
| Formula: | C46 H70 Fe N5 O10 |
| Formal charge: | 3 |
| Formula weight: | 908.92 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C46H71N5O10.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56;/h19-21,26,29-30,35,37-39,52H,3-18,22-25,27-28,31-34H2,1-2H3,(H,47,53)(H,48,55);/q-2;+6/p-1/b30-19+;/t35-,37+,38+,39-;/m1./s1 |
| InChIKey | InChI | 1.06 | WIDLAQIWGHKGKG-VVKRVUJQSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCC/C=C/C(=O)[N@]1CCCC[C@@H]2NC(=O)[C@H]3COC(=N3)c4ccccc4O[Fe+3](O1)O[N@]5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC=CC(=O)[N]1CCCC[CH]2NC(=O)[CH]3COC(=N3)c4ccccc4O[Fe+3](O1)O[N]5CCCC[CH](NC(=O)C[CH](C)OC2=O)C5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCC/C=C/C1=O[Fe+3]2345[N]6=C(c7ccccc7O2)OC[C@@H]6C(=O)N[C@@H](CCCCN1O3)C(=O)O[C@@H](CC(=O)N[C@H]8CCCCN(C8=O4)O5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC=CC1=O[Fe+3]2345[N]6=C(c7ccccc7O2)OCC6C(=O)NC(CCCCN1O3)C(=O)OC(CC(=O)NC8CCCCN(C8=O4)O5)C |
