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| Ligand ID | BTF |
| InChI | InChI=1S/C22H27N5O2S.4CN.Fe/c1-14-6-8-23-16(10-14)17-11-15(7-9-24-17)12-25-20(28)5-3-2-4-19-21-18(13-30-19)26-22(29)27-21;4*1-2;/h6-11,18-19,21H,2-5,12-13H2,1H3,(H,25,28)(H2,26,27,29);;;;;/t18-,19-,21-;;;;;/m0...../s1 |
| InChIKey | ITCQNDJKWHDZGL-HIIDOUEDSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5 | | CACTVS 3.385 | Cc1ccnc(c1)c2cc(CNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)ccn2.N#C[Fe](C#N)(C#N)C#N | | OpenEye OEToolkits 2.0.7 | CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5 | | CACTVS 3.385 | Cc1ccnc(c1)c2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)ccn2.N#C[Fe](C#N)(C#N)C#N |
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| Formula | C26 H27 Fe N9 O2 S |
| Name | iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl-4-ylmethyl)-amide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 3fdc Chain A Residue 129
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