Chemical Components in the PDB

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XUG : Summary

Code

XUG

One-letter code

G

Molecule name

2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN PHOSPHATE)

Synonyms

(D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-Se-methyl-2'-selenoguanosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methylselanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H16 N5 O7 P Se

Formal charge

0

Molecular weight

440.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3[Se]C)COP(=O)(O)O
SMILES CACTVS 3.341 C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
SMILES OpenEye OEToolkits 1.5.0 C[Se]C1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[Se][C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C11H16N5O7PSe/c1-25-7-6(17)4(2-22-24(19,20)21)23-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

VGEIDTKNQDSGED-KQYNXXCUSA-N
XUG

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2006-05-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned