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- ChemComp-7D8: (1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7D8
NameName: (1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol

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Chemical information

Composition
Formula: C8H13FO3 / Number of atoms: 25 / Formula weight: 176.185 / Formal charge: 0
Others

5m1i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7D8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M1I
History
Create componentOct 8, 2016
Initial releaseNov 9, 2016
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[C]12C[CH]1C[CH](F)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.6C1C2CC2(C(C(C1F)O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@@]12C[C@@H]1C[C@H](F)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.6C1[C@H]2C[C@]2([C@@H]([C@@H]([C@H]1F)O)O)CO

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InChI

InChI 1.03InChI=1S/C8H13FO3/c9-5-1-4-2-8(4,3-10)7(12)6(5)11/h4-7,10-12H,1-3H2/t4-,5-,6+,7+,8-/m0/s1

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InChIKey

InChI 1.03QSRAFSPBHBMPLO-TXXZRHAASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol

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PDB entries

Showing all 1 items

PDB-5m1i:
Structure of GH36 alpha-galactosidase from Thermotoga maritima in a covalent complex with a cyclopropyl carbasugar.

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