Chemical Components in the PDB

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GQ3 : Summary

Code

GQ3

One-letter code

X

Molecule name

9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 9-[(3-~{tert}-butyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine

Formula

C13 H17 Cl N6 O

Formal charge

0

Molecular weight

308.767 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)C1=NO[CH](Cn2cnc3c(Cl)nc(N)nc23)C1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C1=NOC(C1)Cn2cnc3c2nc(nc3Cl)N
Canonical SMILES CACTVS 3.385 CC(C)(C)C1=NO[C@@H](Cn2cnc3c(Cl)nc(N)nc23)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C1=NOC(C1)Cn2cnc3c2nc(nc3Cl)N

IUPAC InChI

InChI=1S/C13H17ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h6-7H,4-5H2,1-3H3,(H2,15,17,18)/t7-/m1/s1

IUPAC InChI key

ZOBMBYDYMBXBEP-SSDOTTSWSA-N
GQ3

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-16

Last modified at

2021-07-23

Status

Released

Obsoleted

Not Assigned