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

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: QIC
• 名称: 名称: (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid; 別称: Quinic acid

Chemical information

組成

組成式: C₇H₁₂O₆ / 原子数: 25 / 化学式量: 192.167 / 形式電荷: 0

その他

3jyp

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: QIC / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3JYP

履歴

作成	2009年10月2日
記述子を修正	2011年6月4日
Modify synonyms	2020年6月5日

• 外部リンク: UniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / HMDB / SureChEMBL / Wikipedia search / Google search

詳細

SMILES

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

SMILES CANONICAL

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

InChI

• InChI 1.03: 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

• InChI 1.03: AAWZDTNXLSGCEK-WYWMIBKRSA-N

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

PDBエントリ

全6件を表示しています

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

PDB-9j7h:
Crystal structure of 3-deoxy-D-arabino-heptulosonate-7-phosphate synthase (DAHP synthase) from Providencia alcalifaciens complexed with quinic acid