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- ChemComp-PNW: 4-nitrophenyl beta-D-glucopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: PNW
NameName: 4-nitrophenyl beta-D-glucopyranoside
Synonyms: 4'-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE; 4-nitrophenyl beta-D-glucoside; 4-nitrophenyl D-glucoside; 4-nitrophenyl

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Chemical information

Composition
Formula: C12H15NO8 / Number of atoms: 36 / Formula weight: 301.249 / Formal charge: 0
Others

3ai0

BGC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: PNW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AI0 / Parent comp.: BGC
History
Create componentMay 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify synonymsJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 12.01[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2
CACTVS 3.370OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.0c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03IFBHRQDFSNCLOZ-RMPHRYRLSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-nitrophenyl beta-D-glucopyranoside
OpenEye OEToolkits 1.7.0(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.04'-nitrophenyl-b-D-glucopyranoside

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PDB entries

Showing all 3 items

PDB-3ai0:
Crystal structure of beta-glucosidase from termite Neotermes koshunensis in complex with para-nitrophenyl-beta-D-glucopyranoside

PDB-4m81:
The structure of E292S glycosynthase variant of exo-1,3-beta-glucanase from Candida albicans complexed with 1-fluoro-alpha-D-glucopyranoside (donor) and p-nitrophenyl beta-D-glucopyranoside (acceptor) at 1.86A resolution

PDB-7wdr:
Crystal structures of MeBglD2 in complex with various saccharides

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