Structure of PDB 3ldw Chain A Binding Site BS02 |
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| Ligand ID | IPE |
| InChI | InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8) |
| InChIKey | NUHSROFQTUXZQQ-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CC(=C)CCO[P](O)(=O)O[P](O)(O)=O | | OpenEye OEToolkits 1.5.0 | CC(=C)CCOP(=O)(O)OP(=O)(O)O | | ACDLabs 10.04 | O=P(OP(=O)(O)O)(OCC\C(=C)C)O | | OpenEye OEToolkits 1.5.0 | CC(=C)CCO[P@@](=O)(O)OP(=O)(O)O | | CACTVS 3.341 | CC(=C)CCO[P@](O)(=O)O[P](O)(O)=O |
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| Formula | C5 H12 O7 P2 |
| Name | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE;
ISOPENTENYL PYROPHOSPHATE |
| ChEMBL | CHEMBL356362 |
| DrugBank | DB04714 |
| ZINC | ZINC000008215654
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| PDB chain | 3ldw Chain A Residue 1101
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