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- ChemComp-HBE: (2~{R},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.... -

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Basic information

EntryDatabase: PDB chemical components / ID: HBE
NameName: (2~{R},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

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Chemical information

Composition
Formula: C7H12O5 / Number of atoms: 24 / Formula weight: 176.167 / Formal charge: 0
Others

6ibr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HBE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IBR
History
Create componentDec 3, 2018
Initial releaseOct 9, 2019
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

CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[CH]12
OpenEye OEToolkits 2.0.6C(C1C(C(C(C2C1O2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@@H]12
OpenEye OEToolkits 2.0.6C([C@@H]1[C@@H]([C@@H]([C@H](C2[C@H]1O2)O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3+,4+,5-,6+,7-/m1/s1

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InChIKey

InChI 1.03YQLWKYQDOQEWRD-URFJBAFZSA-N

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PDB entries

Showing all 1 items

PDB-6ibr:
Crystal structure of human alpha-galactosidase A in complex with alpha-galactose configured cyclophellitol epoxide LWA481

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