SIK
Summary
| Name: | Bis-biotinylated Iron-porphyrin |
| Formula: | C48 H56 Fe N12 O12 S4 |
| Formal charge: | 0 |
| Formula weight: | 1177.136 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/C48H56N12O12S4.Fe/c61-41(7-3-1-5-39-43-35(21-73-39)57-47(65)59-43)55-37(23-75(67,68)69)45(63)49-19-29-31-13-9-25(51-31)17-27-11-15-33(53-27)30(34-16-12-28(54-34)18-26-10-14-32(29)52-26)20-50-46(64)38(24-76(70,71)72)56-42(62)8-4-2-6-40-44-36(22-74-40)58-48(66)60-44;/h9-18,35-40,43-44H,1-8,19-24H2,(H,49,63)(H,50,64)(H,55,61)(H,56,62)(H2,57,59,65)(H2,58,60,66)(H,67,68,69)(H,70,71,72);/q-4;+4/b25-17-,26-18-,27-17-,28-18-,31-29-,32-29-,33-30-,34-30-;/t35-,36-,37-,38-,39-,40-,43-,44-;/m0./s1 |
| InChIKey | InChI | 1.06 | SHOKMELSWGAVRS-NASSDBTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCC3=C4C=CC5=Cc6ccc7n6[Fe]([N@@]45)[N@@]8C(=Cc9nc3cc9)C=CC8=C7CNC(=O)[C@H](C[S](O)(=O)=O)NC(=O)CCCC[C@@H]%10SC[C@@H]%11NC(=O)N[C@H]%10%11 |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC5=Cc6ccc7n6[Fe]([N]45)[N]8C(=Cc9nc3cc9)C=CC8=C7CNC(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]%10SC[CH]%11NC(=O)N[CH]%10%11 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2n3c1C=C4C=CC5=C(C6=CC=C7[N]6=[Fe]3(N45)N8C(=C7)C=CC8=C2CNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC[C@H]9[C@@H]1[C@H](CS9)NC(=O)N1)CNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2n3c1C=C4C=CC5=C(C6=CC=C7[N]6=[Fe]3(N45)N8C(=C7)C=CC8=C2CNC(=O)C(CS(=O)(=O)O)NC(=O)CCCCC9C1C(CS9)NC(=O)N1)CNC(=O)C(CS(=O)(=O)O)NC(=O)CCCCC1C2C(CS1)NC(=O)N2 |
