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- ChemComp-VAU: (1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: VAU
NameName: (1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C8H14O6 / Number of atoms: 28 / Formula weight: 206.193 / Formal charge: 0
Others

4uio

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VAU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UIO
History
Create componentMar 30, 2015
Initial releaseJul 15, 2015
Other modificationAug 21, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[C]1(O)C[C](O)(C[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.6CC1(CC(CC(C1O)O)(C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(O)C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@]1(C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C8H14O6/c1-7(13)3-8(14,6(11)12)2-4(9)5(7)10/h4-5,9-10,13-14H,2-3H2,1H3,(H,11,12)/t4-,5+,7-,8-/m1/s1

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InChIKey

InChI 1.03AQOKFKYCBLFIKH-IXROVEORSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4uio:
Structure of the Salmonella typhi Type I Dehydroquinase covalently inhibited by a 3-dehydroquinic acid derivative

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