Structure of PDB 1d7r Chain A Binding Site BS02 |
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| Ligand ID | 5PA |
| InChI | InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20) |
| InChIKey | ZMHRUAWWUAOOQN-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O)O | | CACTVS 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)=O)c1O | | ACDLabs 10.04 | O=C(O)C2(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC2 |
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| Formula | C12 H17 N2 O7 P |
| Name | N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID;
N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOPHOSPHATE |
| ChEMBL | |
| DrugBank | DB02849 |
| ZINC | ZINC000002046991
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| PDB chain | 1d7r Chain A Residue 500
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