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- ChemComp-FSA: 1-S-(carboxymethyl)-1-thio-beta-D-fructopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: FSA
NameName: 1-S-(carboxymethyl)-1-thio-beta-D-fructopyranose
Synonyms: 1-S-(carboxymethyl)-1-thio-beta-D-fructose; 1-S-(carboxymethyl)-1-thio-D-fructose; 1-S-(carboxymethyl)-1-thio-fructose

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Chemical information

Composition
Formula: C8H14O7S / Number of atoms: 30 / Formula weight: 254.258 / Formal charge: 0
Others

3dje

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: FSA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DJE
History
Create componentJun 24, 2008
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / PubChem / 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=C(O)CSCC1(O)OCC(O)C(O)C1O
CACTVS 3.341O[CH]1CO[C](O)(CSCC(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1C(C(C(C(O1)(CSCC(=O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1CO[C@](O)(CSCC(O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@@H]([C@](O1)(CSCC(=O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C8H14O7S/c9-4-1-15-8(14,7(13)6(4)12)3-16-2-5(10)11/h4,6-7,9,12-14H,1-3H2,(H,10,11)/t4-,6-,7+,8-/m1/s1

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InChIKey

InChI 1.03UORIXTGMSRMKDZ-CCXZUQQUSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-S-(carboxymethyl)-1-thio-beta-D-fructopyranose
OpenEye OEToolkits 1.5.02-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]ethanoic acid

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PDB entries

Showing all 4 items

PDB-3dje:
Crystal structure of the deglycating enzyme fructosamine oxidase from Aspergillus fumigatus (Amadoriase II) in complex with FSA

PDB-6a6s:
Crystal structure of the modified fructosyl peptide oxidase from Aspergillus nidulans in complex with FSA, Seleno-methionine Derivative

PDB-6a6u:
Crystal structure of the modified fructosyl peptide oxidase from Aspergillus nidulans with R61G mutation, in complex with FSA

PDB-6a6v:
Crystal structure of the modified fructosyl peptide oxidase from Aspergillus nidulans with 7 additional mutations, in complex with FSA

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