Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ENQ : Summary

Code

ENQ

One-letter code

X

Molecule name

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]methyl phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate

Formula

C17 H22 N5 O14 P2

Formal charge

-1

Molecular weight

582.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c5[nH]cc[n+]5cnc34)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.5 c1c[n+]2cnc3c(c2[nH]1)ncn3C4C(C(C(O4)COP(=O)([O-])OP(=O)([O-])OCC5C(C(C(O5)O)O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c5[nH]cc[n+]5cnc34)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.5 c1c[n+]2cnc3c(c2[nH]1)ncn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)O

IUPAC InChI

InChI=1S/C17H23N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2,(H2,28,29,30,31)/p-1/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1

IUPAC InChI key

YOABXPSQFWZTMU-QJWJOKBXSA-M
ENQ

wwPDB Information

Atom count

60 (38 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-17

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned