Structure of PDB 9box Chain D Binding Site BS01 |
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| Ligand ID | A1AQW |
| InChI | InChI=1S/C10H13N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2-3,15H,4-5H2,1H3,(H,13,14)(H2,16,17,18)/b11-3+ |
| InChIKey | HQEMYVORUPOKEX-QDEBKDIKSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O | | OpenEye OEToolkits 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CC(=O)O)O | | ACDLabs 12.01 | Oc1c(/C=N/CC(=O)O)c(cnc1C)COP(=O)(O)O | | OpenEye OEToolkits 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NCC(=O)O)O |
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| Formula | C10 H13 N2 O7 P |
| Name | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9box Chain B Residue 601
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