Chemical Components in the PDB

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OBG : Summary

Code

OBG

One-letter code

X

Molecule name

6-(benzyloxy)-9H-purin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 6-phenylmethoxy-9H-purin-2-amine

Formula

C12 H11 N5 O

Formal charge

0

Molecular weight

241.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Nc1nc2[nH]cnc2c(OCc3ccccc3)n1
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)COc2c3c([nH]cn3)nc(n2)N
Canonical SMILES CACTVS 3.352 Nc1nc2[nH]cnc2c(OCc3ccccc3)n1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)COc2c3c([nH]cn3)nc(n2)N

IUPAC InChI

InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

IUPAC InChI key

KRWMERLEINMZFT-UHFFFAOYSA-N
OBG

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-06

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned