Chemical Components in the PDB

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FDG : Summary

Code

FDG

One-letter code

G

Molecule name

2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7,9-dihydro-1H-purine-6,8-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7,9-dihydro-1H-purine-6,8-dione
OpenEye OEToolkits 1.7.0 [(2R,3R,4S,5R)-5-(2-azanyl-6,8-dioxo-1,7-dihydropurin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H13 F N5 O8 P

Formal charge

0

Molecular weight

381.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)C(F)C3O
SMILES CACTVS 3.370 NC1=NC2=C(NC(=O)N2[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F)C(=O)N1
SMILES OpenEye OEToolkits 1.7.0 C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)F)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.0 C([C@@H]1[C@H]([C@@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)F)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C10H13FN5O8P/c11-3-5(17)2(1-23-25(20,21)22)24-8(3)16-6-4(13-10(16)19)7(18)15-9(12)14-6/h2-3,5,8,17H,1H2,(H,13,19)(H2,20,21,22)(H3,12,14,15,18)/t2-,3+,5-,8-/m1/s1

IUPAC InChI key

UPQKRMLTATYYQE-HFZKREBBSA-N
FDG

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DG

Defined at

2010-01-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned