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- ChemComp-DQA: 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DQA
NameName: 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid / Synonyms: 3-DEHYDROQUINIC ACID

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Chemical information

Composition
Formula: C7H10O6 / Number of atoms: 23 / Formula weight: 190.151 / Formal charge: 0
Others

1j2y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DQA / Model coordinates PDB-ID: 1J2Y
History
Create componentJan 20, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / 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 10.04O=C1C(O)C(O)CC(O)(C(=O)O)C1
CACTVS 3.341O[CH]1C[C](O)(CC(=O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(=O)CC1(C(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H10O6/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-,5+,7-/m1/s1

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InChIKey

InChI 1.03WVMWZWGZRAXUBK-SYTVJDICSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid
OpenEye OEToolkits 1.5.0(1R,3R,4S)-1,3,4-trihydroxy-5-oxo-cyclohexane-1-carboxylic acid

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PDB entries

Showing all 5 items

PDB-1j2y:
Crystal structure of the type II 3-dehydroquinase

PDB-3m7w:
Crystal Structure of Type I 3-Dehydroquinate Dehydratase (aroD) from Salmonella typhimurium LT2 in Covalent Complex with Dehydroquinate

PDB-3nnt:
Crystal Structure of K170M Mutant of Type I 3-Dehydroquinate Dehydratase (aroD) from Salmonella typhimurium LT2 in Non-Covalent Complex with Dehydroquinate.

PDB-5ydb:
Crystal structure of the complex of type II dehydroquinate dehydratase from Acinetobacter baumannii with dehydroquinic acid at 1.76 Angstrom resolution

PDB-8idu:
Crystal structure of substrate bound-form dehydroquinate dehydratase from Corynebacterium glutamicum

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