Chemical Components in the PDB

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XTS : Summary

Code

XTS

One-letter code

G

Molecule name

9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-PURINE-2,6-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 xanthosine
OpenEye OEToolkits 1.5.0 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

Formula

C10 H12 N4 O6

Formal charge

0

Molecular weight

284.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3Nc1c(ncn1C2OC(C(O)C2O)CO)C(=O)N3
SMILES CACTVS 3.341 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=O)Nc23
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=O)Nc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O

IUPAC InChI

InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9+/m1/s1

IUPAC InChI key

UBORTCNDUKBEOP-BDXYJKHTSA-N
XTS

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

G

Defined at

2007-03-02

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned