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- ChemComp-FEQ: (1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(h... -

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Basic information

EntryDatabase: PDB chemical components / ID: FEQ
NameName: (1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol

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Chemical information

Composition
Formula: C13H13FN2O8 / Number of atoms: 37 / Formula weight: 344.249 / Formal charge: 0
Others

6gwf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GWF
History
Create componentJun 25, 2018
Initial releaseAug 22, 2018
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 3.385OCC1=C[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C=C(C(C(C2F)O)O)CO

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SMILES CANONICAL

CACTVS 3.385OCC1=C[C@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2C=C([C@@H]([C@@H]([C@H]2F)O)O)CO

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InChI

InChI 1.03InChI=1S/C13H13FN2O8/c14-11-10(3-6(5-17)12(18)13(11)19)24-9-2-1-7(15(20)21)4-8(9)16(22)23/h1-4,10-13,17-19H,5H2/t10-,11-,12-,13+/m0/s1

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InChIKey

InChI 1.03WVAYSDIDYBKDLD-ZDEQEGDKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol

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PDB entries

Showing all 1 items

PDB-6gwf:
Alpha-galactosidase mutant D387A from Thermotoga maritima in complex with intact cyclohexene-based carbasugar mimic of galactose with 2,4-dinitro leaving group

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