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| Ligand ID | H58 |
| InChI | InChI=1S/C15H25N2O2.C5H5.Fe/c1-11-14(18)15(19)13(17-11)8-10-16-9-4-7-12-5-2-3-6-12;1-2-4-5-3-1;/h2-3,5-6,11,13-19H,4,7-10H2,1H3;1-5H;/t11-,13-,14+,15-;;/m0../s1 |
| InChIKey | UONBANSHCODUCX-RDDIDZLJSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.370 | C[C@@H]1N[C@@H](CCNCCCC2=C[C@@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O | | OpenEye OEToolkits 1.7.6 | CC1C(C(C(N1)CCNCCCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O | | ACDLabs 12.01 | [Fe](C1C=CC=C1)C2C=CC(=C2)CCCNCCC3NC(C(O)C3O)C | | CACTVS 3.370 | C[CH]1N[CH](CCNCCCC2=C[CH]([Fe]C3C=CC=C3)C=C2)[CH](O)[CH]1O |
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| Formula | C20 H30 Fe N2 O2 |
| Name | (3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene;
(2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4jfw Chain C Residue 501
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