Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

XQG : Summary

Code

XQG

One-letter code

X

Molecule name

6-METHYLSULFANYL-9H-PURINE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 6-methylsulfanyl-9H-purine

Formula

C6 H6 N4 S

Formal charge

0

Molecular weight

166.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CSc1ncnc2[nH]cnc12
SMILES OpenEye OEToolkits 1.6.1 CSc1c2c([nH]cn2)ncn1
Canonical SMILES CACTVS 3.352 CSc1ncnc2[nH]cnc12
Canonical SMILES OpenEye OEToolkits 1.6.1 CSc1c2c([nH]cn2)ncn1

IUPAC InChI

InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)

IUPAC InChI key

UIJIQXGRFSPYQW-UHFFFAOYSA-N
XQG

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-25

Last modified at

2011-06-10

Status

Released

Obsoleted

Not Assigned