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- ChemComp-NNR: Nicotinamide riboside -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NNR
NameName: Nicotinamide riboside
Synonyms: 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium

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Chemical information

Composition
Formula: C11H15N2O5 / Number of atoms: 33 / Formula weight: 255.247 / Formal charge: 1
Others

2qt0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NNR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QT0
History
Create componentAug 6, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 10.04O=C(c1ccc[n+](c1)C2OC(C(O)C2O)CO)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)CO)O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1

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InChIKey

InChI 1.03JLEBZPBDRKPWTD-TURQNECASA-O

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SYSTEMATIC NAME

ACDLabs 10.043-carbamoyl-1-beta-D-ribofuranosylpyridinium
OpenEye OEToolkits 1.5.01-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide

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PDB entries

Showing all 6 items

PDB-2qt0:
Human nicotinamide riboside kinase 1 in complex with nicotinamide riboside and an ATP analogue

PDB-2qt1:
Human nicotinamide riboside kinase 1 in complex with nicotinamide riboside

PDB-4qtn:
Crystal structure of the Vitamin B3 transporter PnuC

PDB-6gye:
Crystal structure of NadR protein in complex with NR

PDB-8hb3:
Crystal structure of NAD-II riboswitch (two strands) with NR

PDB-8vau:
Nicotinamide Riboside and CD38: Covalent Inhibition and Live-Cell Labeling

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