Chemical Components in the PDB

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NMN : Summary

Code

NMN

One-letter code

X

Molecule name

BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE

Synonyms

NICOTINAMIDE MONONUCLEOTIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H16 N2 O8 P

Formal charge

1

Molecular weight

335.227 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1

IUPAC InChI key

DAYLJWODMCOQEW-TURQNECASA-O
NMN

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned