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- ChemComp-P53: 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: P53
NameName: 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside
Synonyms: Salicin-6-phosphate; 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucoside; 2-(hydroxymethyl)phenyl

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Chemical information

Composition
Formula: C13H19O10P / Number of atoms: 43 / Formula weight: 366.258 / Formal charge: 0
Others

4f79

BGC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: P53 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F79 / Parent comp.: BGC
History
Create componentJun 1, 2012
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 / 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=P(O)(O)OCC2OC(Oc1c(cccc1)CO)C(O)C(O)C2O
CACTVS 3.370OCc1ccccc1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370OCc1ccccc1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1

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InChIKey

InChI 1.03FSJKOMDYZYBBLV-UJPOAAIJSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.6[(2R,3S,4S,5R,6S)-6-[2-(hydroxymethyl)phenoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4f79:
The crystal structure of 6-phospho-beta-glucosidase mutant (E375Q) in complex with Salicin 6-phosphate

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