Chemical Components in the PDB

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CNU : Summary

Code

CNU

One-letter code

U

Molecule name

5-CYANO-URIDINE-5'-MONOPHOSPHATE

Synonyms

5-cyano-UMP
5-cyanouridine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 10.04 5-cyanouridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(5-cyano-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H12 N3 O9 P

Formal charge

0

Molecular weight

349.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C#N)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)C#N
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C#N)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C#N

IUPAC InChI

InChI=1S/C10H12N3O9P/c11-1-4-2-13(10(17)12-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h2,5-7,9,14-15H,3H2,(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1

IUPAC InChI key

BUHKUGLYORHFNN-JXOAFFINSA-N
CNU

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

U

Defined at

2007-12-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned