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| Ligand ID | 3I2 |
| InChI | InChI=1S/C6H15O14P3/c7-2-1-3(18-21(9,10)11)4(8)6(20-23(15,16)17)5(2)19-22(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3-,4+,5-,6-/m1/s1 |
| InChIKey | GHYKQXTYUPPQMF-VFUOTHLCSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | O[CH]1C[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O | | CACTVS 3.385 | O[C@@H]1C[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O | | OpenEye OEToolkits 2.0.7 | C1C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O | | OpenEye OEToolkits 2.0.7 | C1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O |
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| Formula | C6 H15 O14 P3 |
| Name | D-3-deoxy-myo-inositol 1,4,6-trisphosphate;
[(1R,2S,3R,4R,5R)-2,5-bis(oxidanyl)-3,4-diphosphonooxy-cyclohexyl] dihydrogen phosphate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8ppb Chain A Residue 501
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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