Structure of PDB 8onn Chain B Binding Site BS01 |
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| Ligand ID | OCF |
| InChI | InChI=1S/C11H15N2O8P/c1-7-11(16)9(5-13-20-3-2-10(14)15)8(4-12-7)6-21-22(17,18)19/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H2,17,18,19)/b13-5+ |
| InChIKey | WFKOVQOIGDESOJ-WLRTZDKTSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Cc1ncc(CO[P](O)(O)=O)c(\C=N\OCCC(O)=O)c1O | | OpenEye OEToolkits 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/OCCC(=O)O)O | | OpenEye OEToolkits 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCCC(=O)O)O | | CACTVS 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NOCCC(O)=O)c1O |
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| Formula | C11 H15 N2 O8 P |
| Name | 3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid;
PYRIDOXAMINE-5'-PHOSPHATE linked to 3-aminooxypropionic acid |
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| ZINC |
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| PDB chain | 8onn Chain B Residue 301
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