Chemical Components in the PDB

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F4Q : Summary

Code

F4Q

One-letter code

G

Molecule name

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

Systematic names

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

Formula

C13 H16 N5 O7 P

Formal charge

0

Molecular weight

385.269 Da

SMILES

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

IUPAC InChI

InChI=1S/C13H16N5O7P/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,10(12)24-6)25-26(21,22)23/h4-6,10,20H,1-3H2,(H2,21,22,23)(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1

IUPAC InChI key

MBCAKWZNBKUSBI-CFFIBIDHSA-N
F4Q

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2018-05-30

Last modified at

2019-05-06

Status

Released

Obsoleted

Not Assigned