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- ChemComp-H53: (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol -

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Basic information

EntryDatabase: PDB chemical components / ID: H53
NameName: (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol
Synonyms: 2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)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

2fet

Type: D-saccharide / PDB classification: ATOMS / Three letter code: H53 / Model coordinates PDB-ID: 2FET
History
Create componentJan 23, 2006
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 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 10.04OC1C(O)C(O)C(OC1CO)c2cc(O)ccc2O
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)ccc2O
OpenEye OEToolkits 1.5.0c1cc(c(cc1O)C2C(C(C(C(O2)CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)ccc2O
OpenEye OEToolkits 1.5.0c1cc(c(cc1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

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InChI

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

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InChIKey

InChI 1.03QRWWXASRKFWQRP-ZIQFBCGOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol
OpenEye OEToolkits 1.5.0(2S,3R,4R,5S,6R)-2-(2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 2 items

PDB-2fet:
Synthesis of C-D-Glycopyranosyl-Hydroquinones and-Benzoquinones. Inhibition of PTP1B. Inhibition of and binding to glycogen phosphorylase in the crystal

PDB-2ff5:
Synthesis of C-D-Glycopyranosyl-Hydroquinones and-Benzoquinones. Inhibition of PTP1B. Inhibition of and binding to glycogen phosphorylase in the crystal

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