ChemComp-M55: benzyl alpha-D-glucopyranuronate

Basic information

• Entry: Database: PDB chemical components / ID: M55
• Name: Name: benzyl alpha-D-glucopyranuronate / Synonyms: Benzyl D-glucuronoate

Chemical information

Composition

Formula: C₁₃H₁₆O₇ / Number of atoms: 36 / Formula weight: 284.262 / Formal charge: 0

Others

6t0e

GCU

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: M55 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T0E / Parent comp.: GCU

History

Create component	Oct 3, 2019
Initial release	Nov 27, 2019
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

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Details

SMILES

• CACTVS 3.385: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)OCc2ccccc2
• OpenEye OEToolkits 2.0.7: c1ccc(cc1)COC(=O)C2C(C(C(C(O2)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCc2ccccc2
• OpenEye OEToolkits 2.0.7: c1ccc(cc1)COC(=O)[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C13H16O7/c14-8-9(15)11(20-12(17)10(8)16)13(18)19-6-7-4-2-1-3-5-7/h1-5,8-12,14-17H,6H2/t8-,9-,10+,11-,12-/m0/s1

InChIKey

• InChI 1.03: MYEUFSLWFIOAGY-SVNGYHJRSA-N

PDB entries

Showing all 1 items

PDB-6t0e:
The glucuronoyl esterase OtCE15A S267A variant from Opitutus terrae in complex with benzyl D-glucuronoate and D-glucuronate