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- ChemComp-7OQ: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 7OQ
NameName: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4,5-triol

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Chemical information

Composition
Formula: C12H16O7 / Number of atoms: 35 / Formula weight: 272.251 / Formal charge: 0
Others

7vl6

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7OQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VL6
History
Create componentOct 8, 2021
Initial releaseMar 9, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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

CACTVS 3.385OC[CH]1O[CH](Oc2ccc(O)cc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1O)OC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03BJRNKVDFDLYUGJ-RMPHRYRLSA-N

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PDB entries

Showing all 1 items

PDB-7vl6:
The complex structure of beta-1,2-glucosyltransferase from Ignavibacterium album with arbutin

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