Structure of PDB 5xkb Chain B Binding Site BS01 |
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Ligand ID | WVP |
InChI | InChI=1S/C36H20N4.Fe/c1-3-25-27-15-19-31(37-27)35(23-11-7-5-8-12-23)33-21-17-29(39-33)26(4-2)30-18-22-34(40-30)36(24-13-9-6-10-14-24)32-20-16-28(25)38-32;/h1-2,5-22H;/q-2;+2/b27-25-,28-25-,29-26-,30-26-,35-31-,35-33-,36-32-,36-34-; |
InChIKey | SKBPAIUSAREWAJ-JGERCFRHSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.6 | C#CC1=C2C=CC3=[N]2[Fe]45n6c1ccc6C(=C7[N]4=C(C=C7)C(=C8N5C(=C3c9ccccc9)C=C8)C#C)c1ccccc1 | CACTVS 3.385 | C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5 | CACTVS 3.385 | C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5 |
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Formula | C36 H20 Fe N4 |
Name | 5,15-Bisethynyl-10,20-diphenylporphyrin containing FE |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 5xkb Chain B Residue 201
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Enzyme Commision number |
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