ChemComp-A0K: 1,3-dihydroxypropan-2-yl alpha-D-glucopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: A0K
• Name: Name: 1,3-dihydroxypropan-2-yl alpha-D-glucopyranoside; Synonyms: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[1,3-bis(oxidanyl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical information

Composition

Formula: C₉H₁₈O₈ / Number of atoms: 35 / Formula weight: 254.234 / Formal charge: 0

Others

5ont

GLC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: A0K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ONT / Parent comp.: GLC

History

Create component	Aug 8, 2017
Initial release	Aug 29, 2018
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

• External links: UniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / Metabolights / Nikkaji / PubChem / PubChem_TPharma / Rhea / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: OCC(CO)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.6: C(C1C(C(C(C(O1)OC(CO)CO)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• OpenEye OEToolkits 2.0.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9+/m1/s1

InChIKey

• InChI 1.03: AQTKXCPRNZDOJU-ZEBDFXRSSA-N

PDB entries

Showing all 1 items

PDB-5ont:
Crystal structure of Mycolicibacterium hassiacum glucosylglycerate hydrolase(MhGgH) E419A variant in complex with glucosylglycerol