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| Ligand ID | ISW |
| InChI | InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13,15-16,29H,1-2,9-12,14H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t29-;/m0./s1 |
| InChIKey | QSWMAEGFLATCMU-JMAPEOGHSA-L |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.2 | Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C2)C=C)C)CCC(=O)O)C | | CACTVS 3.370 | CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[CH]6Cc8n5c(C=C13)c(C=C)c8C)C | | CACTVS 3.370 | CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)[C@@H]6Cc8n5c(C=C13)c(C=C)c8C)C | | ACDLabs 12.01 | O=C(O)CCC3=C(C4=Cc1n6c(c(c1\C=C)C)CC2N5=C(C(=C2\C=C)C)C=C7C(=C(C8=CC3=N4[Fe]56N78)CCC(=O)O)C)C | | OpenEye OEToolkits 1.7.2 | Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe@@]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C2)C=C)C)CCC(=O)O)C |
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| Formula | C34 H34 Fe N4 O4 |
| Name | {3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron;
Isoporphyrin containing Fe |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6m0q Chain C Residue 608
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[View ligand structure]
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