Chemical Components in the PDB

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BGR : Summary

Code

BGR

One-letter code

X

Molecule name

[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.0 [[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide

Formula

C10 H16 B N5 O6 P

Formal charge

-1

Molecular weight

344.049 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 [BH3-][P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N
SMILES OpenEye OEToolkits 1.7.0 [BH3-]P(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(NC3=O)N)O
Canonical SMILES CACTVS 3.370 [BH3-][P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N
Canonical SMILES OpenEye OEToolkits 1.7.0 [BH3-]P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2N=C(NC3=O)N)O

IUPAC InChI

InChI=1S/C10H16BN5O6P/c11-23(19,20)21-2-5-4(17)1-6(22-5)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,11H3,(H,19,20)(H3,12,14,15,18)/q-1/t4-,5+,6+/m0/s1

IUPAC InChI key

OGYNVDIIXYYPGI-KVQBGUIXSA-N
BGR

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-13

Last modified at

2011-06-24

Status

Released

Obsoleted

Not Assigned