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| Ligand ID | NOF |
| InChI | InChI=1S/C24H31N5O4S.C10H15.ClH.Ir/c1-24(2,3)33-23(32)28-16-11-10-15(14-7-6-12-25-20(14)16)26-19(30)9-5-4-8-18-21-17(13-34-18)27-22(31)29-21;1-6-7(2)9(4)10(5)8(6)3;;/h6-7,10-12,17-18,21H,4-5,8-9,13H2,1-3H3,(H4,25,26,27,28,29,30,31,32);1-5H3;1H;/q;;;+3/p-2/t17-,18-,21-;;;/m0.../s1 |
| InChIKey | NIFXELQADIYDEE-HVXVAELJSA-L |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC12C3([Ir]1456(C2(C4(C53C)C)C)([n+]7cccc8c7c(ccc8NC(=O)CCCCC9C1C(CS9)NC(=O)N1)N6C(=O)OC(C)(C)C)Cl)C | | OpenEye OEToolkits 2.0.7 | CC12C3([Ir]1456(C2(C4(C53C)C)C)([n+]7cccc8c7c(ccc8NC(=O)CCCC[C@H]9[C@@H]1[C@H](CS9)NC(=O)N1)N6C(=O)OC(C)(C)C)Cl)C | | CACTVS 3.385 | CC1C(C)C(C)C(C)C1C.CC(C)(C)OC(=O)N2[Ir](Cl)[n+]3cccc4c(NC(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56)ccc2c34 | | CACTVS 3.385 | CC1C(C)C(C)C(C)C1C.CC(C)(C)OC(=O)N2[Ir](Cl)[n+]3cccc4c(NC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)ccc2c34 |
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| Formula | C34 H45 Cl Ir N5 O4 S |
| Name | tert-butyl 7'-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-chloranyl-2,3,4,5,6-pentamethyl-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,2'-3-aza-1-azonia-2$l^{8}-iridatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaene]-3'-carboxylate;
iridium catalyst for CH activation |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8aqx Chain A Residue 201
[Download ligand structure]
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