Chemical Components in the PDB

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F7K : Summary

Code

F7K

One-letter code

G

Molecule name

2-azanyl-9-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-1~{H}-purin-6-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-azanyl-9-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-1~{H}-purin-6-one

Formula

C13 H15 N5 O4

Formal charge

0

Molecular weight

305.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C]4(O)C[CH]5C[C]5(O)[CH]4O3
SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1C3CC4(CC5CC5(C4O3)O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O)[C@H]4O3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C13H15N5O4/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,21)10(12)22-6/h4-6,10,20-21H,1-3H2,(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1

IUPAC InChI key

AFXULUSIHCQUMJ-CFFIBIDHSA-N
F7K

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2018-06-07

Last modified at

2018-06-08

Status

Released

Obsoleted

Not Assigned