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- ChemComp-X1X: alpha-D-talopyranuronic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: X1X
NameName: alpha-D-talopyranuronic acid
Synonyms: alpha-D-taluronic acid; D-taluronic acid; taluronic acid; alpha-D-taluronate

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Chemical information

Composition
Formula: C6H10O7 / Number of atoms: 23 / Formula weight: 194.139 / Formal charge: 0
Others

4nx1

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: X1X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NX1
History
Create componentDec 15, 2013
Initial releaseJan 22, 2014
Other modificationAug 12, 2019
Other modificationDec 19, 2019
Other modificationJul 3, 2020
Modify synonymsJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01O=C(O)C1OC(O)C(O)C(O)C1O
CACTVS 3.385O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.7.6C1(C(C(OC(C1O)O)C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.7.6[C@@H]1([C@H]([C@H](O[C@@H]([C@H]1O)O)C(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3-,4-,6-/m0/s1

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InChIKey

InChI 1.03AEMOLEFTQBMNLQ-JWKHNPINSA-N

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SYSTEMATIC NAME

ACDLabs 12.01alpha-D-talopyranuronic acid
OpenEye OEToolkits 1.7.6(2S,3R,4S,5S,6S)-3,4,5,6-tetrakis(oxidanyl)oxane-2-carboxylic acid

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DTalpAa

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COMMON NAME

GMML 1.0a-D-talopyranuronic acid

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0a-D-TalpA

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SNFG CARBOHYDRATE SYMBOL

GMML 1.0TalA

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PDB entries

Showing all 1 items

PDB-4nx1:
Crystal structure of a trap periplasmic solute binding protein from Sulfitobacter sp. nas-14.1, target EFI-510292, with bound alpha-D-taluronate

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