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| Ligand ID | 5A3 |
| InChI | InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t2-,3-,4+,5+,6-,7+ |
| InChIKey | IZNCMXVIYGYGJI-AQWRHFAGSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O | | OpenEye OEToolkits 1.9.2 | C(P(=O)(O)O)P(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O | | OpenEye OEToolkits 1.9.2 | C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O | | CACTVS 3.385 | O[P](O)(=O)C[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O | | ACDLabs 12.01 | O=P(OC1C(C(C(C(OP(CP(O)(O)=O)(=O)O)C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)(O)O |
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| Formula | C7 H21 O26 P7 |
| Name | Methylenebisphosphonate inositol pentakisphosphate;
{[(R)-hydroxy{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid |
| ChEMBL | CHEMBL4278532 |
| DrugBank | |
| ZINC | ZINC000584904789
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| PDB chain | 7mor Chain D Residue 502
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