Chemical Components in the PDB

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NNR : Summary

Code

NNR

One-letter code

X

Molecule name

Nicotinamide riboside

Synonyms

3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium

Systematic names

ProgramVersionName
ACDLabs 10.04 3-carbamoyl-1-beta-D-ribofuranosylpyridinium
OpenEye OEToolkits 1.5.0 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide

Formula

C11 H15 N2 O5

Formal charge

1

Molecular weight

255.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc[n+](c1)C2OC(C(O)C2O)CO)N
SMILES CACTVS 3.341 NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c[n+](c1)C2C(C(C(O2)CO)O)O)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N

IUPAC InChI

InChI=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

IUPAC InChI key

JLEBZPBDRKPWTD-TURQNECASA-O
NNR

wwPDB Information

Atom count

33 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-08-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned