89R
Summary
| Name: | fluorinated heme |
| Formula: | C34 H33 F3 Fe N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 674.49 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 | 1.03 | InChI=1S/C34H35F3N4O4.Fe/c1-6-19-16(3)23-12-24-17(4)21(8-10-31(42)43)28(39-24)14-29-22(9-11-32(44)45)18(5)25(40-29)13-27-20(7-2)33(34(35,36)37)30(41-27)15-26(19)38-23;/h12-15H,6-11H2,1-5H3,(H4,38,39,40,41,42,43,44,45);/q;+2/p-2/b23-12-,24-12-,25-13-,26-15-,27-13-,28-14-,29-14-,30-15-; |
| InChIKey | InChI | 1.03 | CNPAYGPAEWLGQO-MZUFGXIUSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=C6C(F)(F)F)CC)C(=C3C)CCC(O)=O |
| SMILES | CACTVS | 3.385 | CCc1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=C6C(F)(F)F)CC)C(=C3C)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)CC)C(F)(F)F)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)CC)C(F)(F)F)C |
