CM1
Summary
| Name: | CARBOXYMYCOBACTIN S |
| Formula: | C36 H51 Fe N5 O12 |
| Formal charge: | 0 |
| Formula weight: | 801.661 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(8Z,10S)-10-(hydroxy-kappaO)-10-[(hydroxy-kappaO){(5S)-6-{[(1S,3S)-3-hydroxy-3-{[(3S)-1-(hydroxy-kappaO)-2-oxoazepan-3-yl]amino}-1-methylpropyl]oxy}-5-[({(4S)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl}carbonyl)amino]-6-oxohexyl}amino]dec-8-enoato(4-)]iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3N4O[Fe]65Oc1ccccc1C=2OCC(N=2)C(=O)NC(C(=O)OC(C)CC(O)NC3CCCC4)CCCCN(O5)C(O6)\C=C/CCCCCCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1C[C@H](O)N[C@H]2CCCCN(O[Fe@]34O[C@@H](\C=C/CCCCCCC(O)=O)N(CCCC[C@H](NC(=O)[C@@H]5COC(=N5)c6ccccc6O3)C(=O)O1)O4)C2=O |
| SMILES | CACTVS | 3.341 | C[CH]1C[CH](O)N[CH]2CCCCN(O[Fe]34O[CH](C=CCCCCCCC(O)=O)N(CCCC[CH](NC(=O)[CH]5COC(=N5)c6ccccc6O3)C(=O)O1)O4)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CC(N[C@H]2CCCCN(C2=O)O[Fe@@]34Oc5ccccc5C6=N[C@@H](CO6)C(=O)N[C@@H](CCCCN(O3)C(O4)\C=C/CCCCCCC(=O)O)C(=O)O1)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC(NC2CCCCN(C2=O)O[Fe]34Oc5ccccc5C6=NC(CO6)C(=O)NC(CCCCN(O3)C(O4)C=CCCCCCCC(=O)O)C(=O)O1)O |
| InChI | InChI | 1.03 | InChI=1S/C36H52N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,42-43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6-;/t24-,26-,27-,28-,30?,31-;/m0./s1 |
| InChIKey | InChI | 1.03 | FHVPNAZTTVYYAS-CKKHRVIESA-M |
