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- ChemComp-SA0: 2-(hydroxymethyl)phenyl beta-D-glucopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: SA0
NameName: 2-(hydroxymethyl)phenyl beta-D-glucopyranoside
Synonyms: Salicin; 2-(hydroxymethyl)phenyl beta-D-glucoside; 2-(hydroxymethyl)phenyl D-glucoside; 2-(hydroxymethyl)phenyl

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Chemical information

Composition
Formula: C13H18O7 / Number of atoms: 38 / Formula weight: 286.278 / Formal charge: 0
Others

3vil

BGC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: SA0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VIL / Parent comp.: BGC
History
Create componentOct 14, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify synonymsJul 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 / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / 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

ACDLabs 12.01O(c1c(cccc1)CO)C2OC(C(O)C(O)C2O)CO
CACTVS 3.370OC[CH]1O[CH](Oc2ccccc2CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CO)OC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CO)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/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

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InChIKey

InChI 1.03NGFMICBWJRZIBI-UJPOAAIJSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(hydroxymethyl)phenyl beta-D-glucopyranoside
OpenEye OEToolkits 1.7.2(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

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PDB entries

Showing all 6 items

PDB-3vil:
Crystal structure of beta-glucosidase from termite Neotermes koshunensis in complex with salicin

PDB-6rjo:
Complex structure of virulence factor SghA with its substrate analog salicin

PDB-9k6l:
Cryo-EM structure of GPCR16-Gi2 complex

PDB-9kpd:
Cryo-EM structure of GPCR16-miniGs complex

PDB-9kpe:
Cryo-EM structure of GPCR16-GiH5 complex

PDB-9kpf:
Cryo-EM structure of GPCR16-Gi complex

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