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- ChemComp-NFG: 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucopyranoside -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NFG
NameName: 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucopyranoside
Synonyms: 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucoside; 2,4-dinitrophenyl 2-deoxy-2-fluoro-D-glucoside; 2,4-dinitrophenyl

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Chemical information

Composition
Formula: C12H13FN2O9 / Number of atoms: 37 / Formula weight: 348.238 / Formal charge: 0
Others

1e4i

Type: D-saccharide / PDB classification: ATOMS / Three letter code: NFG / Model coordinates PDB-ID: 1E4I
History
Create componentJul 7, 2000
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 atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1F)CO)c([N+]([O-])=O)c2
CACTVS 3.341OC[CH]1O[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F

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InChI

InChI 1.03InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1

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InChIKey

InChI 1.03UFSBFVZQJZMIOU-LZQZFOIKSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

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PDB entries

Showing all 5 items

PDB-1e4i:
2-deoxy-2-fluoro-beta-D-glucosyl/enzyme intermediate complex of the beta-glucosidase from Bacillus polymyxa

PDB-1uyq:
mutated b-glucosidase A from Paenibacillus polymyxa showing increased stability

PDB-2pb1:
Exo-B-(1,3)-Glucanase from Candida Albicans in complex with unhydrolysed and covalently linked 2,4-dinitrophenyl-2-deoxy-2-fluoro-B-D-glucopyranoside at 1.9 A

PDB-3ptq:
The crystal structure of rice (Oryza sativa L.) Os4BGlu12 with dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucopyranoside

PDB-8i5s:
Crystal structure of TxGH116 D593N acid/base mutant from Thermoanaerobacterium xylanolyticum with 2-deoxy-2-fluoroglucoside

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