Structure of PDB 8erj Chain B Binding Site BS01 |
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| Ligand ID | WQF |
| InChI | InChI=1S/C12H17N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,10,14-15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1 |
| InChIKey | HVUNMKYNYWDWQK-JTQLQIEISA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](C=C)C(O)=O)c1O | | CACTVS 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](C=C)C(O)=O)c1O | | OpenEye OEToolkits 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C=C)C(=O)O)O | | OpenEye OEToolkits 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C=C)C(=O)O)O | | ACDLabs 12.01 | Oc1c(CNC(C=C)C(=O)O)c(cnc1C)COP(=O)(O)O |
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| Formula | C12 H17 N2 O7 P |
| Name | (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8erj Chain B Residue 501
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