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- ChemComp-ND3: 2,2-dimethyl-3-dehydroquinic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ND3
NameName: 2,2-dimethyl-3-dehydroquinic acid

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Chemical information

Composition
Formula: C9H14O6 / Number of atoms: 29 / Formula weight: 218.204 / Formal charge: 0
Others

4cky

Type: non-polymer / PDB classification: HETAIN / Three letter code: ND3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CKY
History
Create componentJan 10, 2014
Modify nameJan 13, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 25, 2015
External linksUniChem / ChemSpider / 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 12.01O=C1C(C(O)(C(=O)O)CC(O)C1O)(C)C
CACTVS 3.385CC1(C)C(=O)[CH](O)[CH](O)C[C]1(O)C(O)=O
OpenEye OEToolkits 1.9.2CC1(C(=O)C(C(CC1(C(=O)O)O)O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O
OpenEye OEToolkits 1.9.2CC1(C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)C

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InChI

InChI 1.03InChI=1S/C9H14O6/c1-8(2)6(12)5(11)4(10)3-9(8,15)7(13)14/h4-5,10-11,15H,3H2,1-2H3,(H,13,14)/t4-,5+,9+/m1/s1

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InChIKey

InChI 1.03FWOMLGVRVSLROK-YZNMAWMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,4S,5R)-1,4,5-trihydroxy-2,2-dimethyl-3-oxocyclohexanecarboxylic acid
OpenEye OEToolkits 1.9.2(1R,4S,5R)-2,2-dimethyl-1,4,5-tris(oxidanyl)-3-oxidanylidene-cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4cky:
Structure of the Mycobacterium tuberculosis Type II Dehydroquinase inhibited by a 3-dehydroquinic acid derivative

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