Structure of PDB 8erb Chain K Binding Site BS02 |
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| Ligand ID | WBJ |
| InChI | InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/b14-10+ |
| InChIKey | ILCWREDNKMRIGC-GXDHUFHOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=C)C(=O)O)O | | OpenEye OEToolkits 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C)/C(=O)O)O | | CACTVS 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C(C=C)C(O)=O)c1O | | ACDLabs 12.01 | Cc1c(c(C/N=C(/C(O)=O)\C=C)c(COP(O)(O)=O)cn1)O |
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| Formula | C12 H15 N2 O7 P |
| Name | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8erb Chain K Residue 501
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