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- ChemComp-PNA: 4-nitrophenyl alpha-D-mannopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: PNA
NameName: 4-nitrophenyl alpha-D-mannopyranoside
Synonyms: 4'-NITROPHENYL-ALPHA-D-MANNOPYRANOSIDE; 4-nitrophenyl alpha-D-mannoside; 4-nitrophenyl D-mannoside; 4-nitrophenyl

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Chemical information

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

1vam

MAN

Type: D-saccharide / PDB classification: ATOMS / Three letter code: PNA / Model coordinates PDB-ID: 1VAM / Parent comp.: MAN
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 / 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-GCHJQGSQSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-nitrophenyl alpha-D-mannopyranoside
OpenEye OEToolkits 1.5.0(2R,3S,4S,5S,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-mannopyranoside

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PDB entries

Showing all 2 items

PDB-1vam:
CONCANAVALIN A COMPLEX WITH 4'-NITROPHENYL-ALPHA-D-MANNOPYRANOSIDE

PDB-5ggj:
Crystal structure of N-terminal domain of human protein O-mannose beta-1,2-N-acetylglucosaminyltransferase in complex with Man-alpha-pNP

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