Chemical Components in the PDB

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NCN : Summary

Code

NCN

One-letter code

X

Molecule name

NICOTINATE MONONUCLEOTIDE

Synonyms

NAMN

Systematic names

ProgramVersionName
ACDLabs 10.04 3-carboxy-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridinium
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

Formula

C11 H14 N O9 P

Formal charge

0

Molecular weight

335.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]P(=O)(O)OCC2OC([n+]1cc(ccc1)C(=O)O)C(O)C2O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
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-])O)O)C(=O)O

IUPAC InChI

InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1

IUPAC InChI key

JOUIQRNQJGXQDC-ZYUZMQFOSA-N
NCN

wwPDB Information

Atom count

36 (22 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

2020-06-17

Status

Released

Obsoleted

Not Assigned