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- ChemComp-NGB: 4-nitrophenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: NGB
NameName: 4-nitrophenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Synonyms: P-NITROPHENYL-GENTIOBIOSIDE

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Chemical information

Composition
Formula: C18H25NO13 / Number of atoms: 57 / Formula weight: 463.39 / Formal charge: 0
Others

4m82

Type: D-SACCHARIDE / PDB classification: ATOMS / Three letter code: NGB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M82
History
Create componentAug 13, 2013
Modify synonymsAug 13, 2013
Initial releaseJun 25, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / 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 12.01[O-][N+](=O)c3ccc(OC1OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)cc3
CACTVS 3.385OC[CH]1O[CH](OC[CH]2O[CH](Oc3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C18H25NO13/c20-5-9-11(21)13(23)15(25)17(31-9)29-6-10-12(22)14(24)16(26)18(32-10)30-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1

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InChIKey

InChI 1.03ISCYUJSLZREARS-NNUBVHJDSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-nitrophenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.6(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-4m82:
The structure of E292S glycosynthase variant of exo-1,3-beta-glucanase from Candida albicans complexed with p-nitrophenyl-gentiobioside (product) at 1.6A resolution

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