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| Ligand ID | QIC |
| InChI | InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 |
| InChIKey | AAWZDTNXLSGCEK-WYWMIBKRSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.0 | C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O | | ACDLabs 11.02 | O=C(O)C1(O)CC(O)C(O)C(O)C1 | | OpenEye OEToolkits 1.7.0 | C1C(C(C(CC1(C(=O)O)O)O)O)O | | CACTVS 3.352 | O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O | | CACTVS 3.352 | O[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O |
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| Formula | C7 H12 O6 |
| Name | (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid;
Quinic acid |
| ChEMBL | CHEMBL465398 |
| DrugBank | |
| ZINC | ZINC000100009542
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| PDB chain | 6s38 Chain A Residue 601
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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