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- ChemComp-8I4: (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8I4
NameName: (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid
Synonyms: (2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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Chemical information

Composition
Formula: C7H12O7 / Number of atoms: 26 / Formula weight: 208.166 / Formal charge: 0
Others

7pr6

GTR

Type: saccharide / PDB classification: ATOMS / Three letter code: 8I4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PR6 / Parent comp.: GTR
History
Create componentSep 16, 2021
Modify leaving atom flagSep 26, 2021
Modify linking typeSep 26, 2021
Modify leaving atom flagSep 29, 2021
Modify linking typeOct 3, 2021
Initial releaseAug 3, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385O[CH]1[CH](O)[CH](O)[CH]([CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.7C1(C(C(C(C(C1O)O)O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7[C@H]1([C@@H](C([C@H]([C@@H](C1C(=O)O)O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C7H12O7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,8-12H,(H,13,14)/t1-,2-,3?,4+,5+,6-/m1/s1

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InChIKey

InChI 1.06FMRFYBAGJDOHAJ-ZREPEFIBSA-N

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PDB entries

Showing all 2 items

PDB-7pr6:
Crystal structure of E. coli beta-glucuronidase in complex with covalent inhibitor ME727

PDB-7psi:
Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor ME727

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