|
| Ligand ID | ITP |
| InChI | InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6- |
| InChIKey | PUVHMWJJTITUGO-FICORBCRSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | C1([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O | | CACTVS 3.341 | O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O | | ACDLabs 10.04 | O=P(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)(O)O | | OpenEye OEToolkits 1.5.0 | C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O | | CACTVS 3.341 | O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O |
|
| Formula | C6 H14 O12 P2 |
| Name | PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER;
INOSITOL 1,3-BISPHOSPHATE |
| ChEMBL | |
| DrugBank | DB02942 |
| ZINC | ZINC000100016181
|
| PDB chain | 1joc Chain A Residue 101
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
