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| Ligand ID | 3PT |
| InChI | InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-15-12(20)13(21)16(34-37(23,24)25)17(14(15)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13-,14+,15+,16+,17+/m1/s1 |
| InChIKey | DHAFWWKSHUBGAH-DXOPXGNRSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC | | CACTVS 3.370 | CCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC | | CACTVS 3.370 | CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC | | OpenEye OEToolkits 1.7.6 | CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC | | ACDLabs 12.01 | O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCC |
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| Formula | C17 H33 O19 P3 |
| Name | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098208463
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| PDB chain | 4fyg Chain A Residue 801
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[View ligand structure]
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