Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

NHD : Summary

Code

NHD

One-letter code

X

Molecule name

NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate

Formula

C21 H26 N6 O15 P2

Formal charge

0

Molecular weight

664.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 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(O)ncnc45)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5O)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[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(O)ncnc45)[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[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5O)O)O)O)O)C(=O)N

IUPAC InChI

InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

IUPAC InChI key

DGVSIBCCYUVRNA-NNYOXOHSSA-N
NHD

wwPDB Information

Atom count

70 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned