Chemical Components in the PDB

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NFD : Summary

Code

NFD

One-letter code

X

Molecule name

Nicotinamide 2-fluoro-adenine dinucleotide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-azanyl-2-fluoro-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate

Formula

C21 H26 F N7 O14 P2

Formal charge

0

Molecular weight

681.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)nc(F)nc45)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.0 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4nc(nc5N)F)O)O)O)O)C(=O)N
Canonical SMILES CACTVS 3.352 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)nc(F)nc45)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc(nc5N)F)O)O)O)O)C(=O)N

IUPAC InChI

InChI=1S/C21H26FN7O14P2/c22-21-26-16(23)11-18(27-21)29(7-25-11)20-15(33)13(31)10(42-20)6-40-45(37,38)43-44(35,36)39-5-9-12(30)14(32)19(41-9)28-3-1-2-8(4-28)17(24)34/h1-4,7,9-10,12-15,19-20,30-33H,5-6H2,(H5-,23,24,26,27,34,35,36,37,38)/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1

IUPAC InChI key

JDJGJQAJEVFTBI-NAJQWHGHSA-N
NFD

wwPDB Information

Atom count

71 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned