HBF
Summary
| Name: | ferrocene homobiotin derivative |
| Formula: | C21 H17 Fe N2 O S |
| Formal charge: | -1 |
| Formula weight: | 401.282 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/C16H17N2OS.C5.Fe/c19-16-17-13-11-20-14(15(13)18-16)10-4-2-1-3-7-12-8-5-6-9-12;1-2-4-5-3-1;/h3,7,13-15H,1-2,4,10-11H2,(H2,17,18,19);;/q;-1;/t13-,14-,15-;;/m0../s1 |
| InChIKey | InChI | 1.03 | YYWARPGDAKPMLM-VZXRKJOKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Fe].O=C1N[C@H]2CS[C@@H](CCCC/C=C/C3C=CC=C3)[C@H]2N1.[C-]4C=CC=C4 |
| SMILES | CACTVS | 3.385 | [Fe].O=C1N[CH]2CS[CH](CCCCC=CC3C=CC=C3)[CH]2N1.[C-]4C=CC=C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1[C@H]2[C@@H]([C@@H](S1)CCCCC=CC34C5=C6[Fe]5378913(C6=C74)[c-]4c8c9c1c43)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C2C(C(S1)CCCCC=CC34C5=C6[Fe]5378913(C6=C74)[c-]4c8c9c1c43)NC(=O)N2 |
