Chemical Components in the PDB

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IRN : Summary

Code

IRN

One-letter code

N

Molecule name

1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole

Systematic names

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

Formula

C8 H13 N2 O7 P

Formal charge

0

Molecular weight

280.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC2OC(n1cncc1)C(O)C2O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2ccnc2
SMILES OpenEye OEToolkits 1.5.0 c1cn(cn1)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccnc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cn(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C8H13N2O7P/c11-6-5(3-16-18(13,14)15)17-8(7(6)12)10-2-1-9-4-10/h1-2,4-8,11-12H,3H2,(H2,13,14,15)/t5-,6-,7-,8-/m1/s1

IUPAC InChI key

YEBULYOZZUNFGU-WCTZXXKLSA-N
IRN

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2008-10-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned