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- ChemComp-PNG: 4-nitrophenyl alpha-D-glucopyranoside -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PNG
NameName: 4-nitrophenyl alpha-D-glucopyranoside
Synonyms: 4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE; 4-nitrophenyl alpha-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

1val

GLC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: PNG / Model coordinates PDB-ID: 1VAL / Parent comp.: GLC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / PubChem / PubChem_TPharma / 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)C1O)CO)cc2
CACTVS 3.341OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cc(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-ZIQFBCGOSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-nitrophenyl alpha-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

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IUPAC CARBOHYDRATE SYMBOL

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

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PDB entries

Showing all 4 items

PDB-1val:
CONCANAVALIN A COMPLEX WITH 4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE

PDB-2zox:
Crystal Structure of the Covalent Intermediate of Human Cytosolic beta-Glucosidase

PDB-5brp:
Crystal structure of Bacillus licheniformis trehalose-6-phosphate hydrolase (TreA), mutant R201Q, in complex with PNG

PDB-7vl0:
The complex structure of beta-1,2-glucosyltransferase from Ignavibacterium album with p-nitrophenyl-alpha-D-glucopyranoside

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