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- ChemComp-QIC: (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QIC
NameName: (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
Synonyms: Quinic acid

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Chemical information

Composition
Formula: C7H12O6 / Number of atoms: 25 / Formula weight: 192.167 / Formal charge: 0
Others

3jyp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QIC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JYP
History
Create componentOct 2, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 11.02O=C(O)C1(O)CC(O)C(O)C(O)C1
CACTVS 3.352O[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.7.0C1C(C(C(CC1(C(=O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.7.0C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03AAWZDTNXLSGCEK-WYWMIBKRSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
OpenEye OEToolkits 1.6.1(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

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PDB entries

Showing all 5 items

PDB-3jyp:
Quinate dehydrogenase from Corynebacterium glutamicum in complex with quinate and NADH

PDB-4gui:
1.78 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) in Complex with Quinate

PDB-4iuo:
1.8 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) K170M Mutant in Complex with Quinate

PDB-6bmq:
Crystal structure of Arabidopsis Dehydroquinate dehydratase-shikimate dehydrogenase (T381G mutant) in complex with tartrate and shikimate

PDB-6s38:
Ligand binding domain of the P. putida receptor PcaY_PP in complex with quinate

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