CM1
Summary
| Name: | CARBOXYMYCOBACTIN S |
| Formula: | C36 H49 Fe N5 O12 |
| Formal charge: | null |
| Formula weight: | 799.646 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(1R,3S)-3-[(3S)-3-{[(R)-N~6~-[(1S,2Z)-9-carboxy-1-(oxido-kappaO)non-2-en-1-yl]-N~6~-(oxido-kappaO)-N~2~-{(4S)-2-[2-(oxido-kappaO)phenyl]-4,5-dihydro-1,3-oxazole-4--kappaNcarbonyl}-L-lysyl]oxy}butanamido]-2-(oxo-kappaO)azepan-1-olato-kappaO]iron |
| OpenEye OEToolkits | 3.1.0.0 | (~{Z})-9-[(9~{S},13~{S},16~{S},19~{S})-13-methyl-11,15,18-tris(oxidanylidene)-2$l^{3},14,21,29,30,37,39-heptaoxa-4,10,17,32,38$l^{4}-pentaza-1$l^{6}-ferraoctacyclo[14.13.7.1^{1,4}.1^{1,19}.1^{1,32}.0^{3,9}.0^{23,28}.0^{22,38}]nonatriaconta-2,22(38),23,25,27-pentaen-31-yl]non-8-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CCCCCC\C=C/C1O[Fe]2345ON6CCCCC(NC(=O)CC(C)OC(=O)C(CCCCN1O4)NC(=O)C1COC(c4ccccc4O3)=N15)C6=O2 |
| InChI | InChI | 1.06 | InChI=1S/C36H50N5O12.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;/h6,8-9,14,17-18,24,26-28,31,42H,2-5,7,10-13,15-16,19-23H2,1H3,(H,37,43)(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6-;/t24-,26-,27-,28-,31-;/m0./s1 |
| InChIKey | InChI | 1.06 | MQFUMTOHFDFSBO-MQQGLNQISA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC(=O)N[C@H]2CCCC[N@@](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 | 3.385 | C[CH]1CC(=O)N[CH]2CCCC[N](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 | 3.1.0.0 | C[C@H]1CC(=O)N[C@H]2CCCCN3C2=O[Fe]456(O3)[N]7=C(c8ccccc8O4)OC[C@H]7C(=O)N[C@@H](CCCCN(O5)C(O6)/C=C\CCCCCCC(=O)O)C(=O)O1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CC(=O)NC2CCCCN3C2=O[Fe]456(O3)[N]7=C(c8ccccc8O4)OCC7C(=O)NC(CCCCN(O5)C(O6)C=CCCCCCCC(=O)O)C(=O)O1 |
