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- ChemComp-CEZ: 4-O-beta-D-glucopyranosyl-D-gluconic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CEZ
NameName: 4-O-beta-D-glucopyranosyl-D-gluconic acid
Synonyms: cellobionic acid; 4-O-beta-D-glucosyl-D-gluconic acid; 4-O-D-glucosyl-D-gluconic acid; 4-O-glucosyl-D-gluconic acid

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Chemical information

Composition
Formula: C12H22O12 / Number of atoms: 46 / Formula weight: 358.296 / Formal charge: 0
Others

4zlf

BGC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: CEZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZLF / Parent comp.: BGC
History
Create componentMay 12, 2015
Initial releaseJun 10, 2015
Other modificationJul 3, 2020
Modify parent residueJul 17, 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 / Brenda / ChEBI / CompTox / Metabolights / Nikkaji / PubChem / PubChem_TPharma / 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(C(C(C(O)=O)O)O)C(O)CO)C1OC(CO)C(O)C(C1O)O
CACTVS 3.385OC[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)C(O)=O
OpenEye OEToolkits 1.9.2C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O
OpenEye OEToolkits 1.9.2C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1

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InChIKey

InChI 1.03JYTUSYBCFIZPBE-ZNLUKOTNSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-O-beta-D-glucopyranosyl-D-gluconic acid
OpenEye OEToolkits 1.9.2(2R,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanoi

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PDB entries

Showing all 1 items

PDB-4zlf:
Cellobionic acid phosphorylase - cellobionic acid complex

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