Chemical Components in the PDB

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5F1 : Summary

Code

5F1

One-letter code

X

Molecule name

5'-FLUORO-2',5'-DIDEOXYADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2',5'-dideoxy-5'-fluoroadenosine
OpenEye OEToolkits 1.5.0 (2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(fluoromethyl)oxolan-3-ol

Formula

C10 H12 F N5 O2

Formal charge

0

Molecular weight

253.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FCC3OC(n2cnc1c(ncnc12)N)CC3O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CF)O3
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3CC(C(O3)CF)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CF)O3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CF)O)N

IUPAC InChI

InChI=1S/C10H12FN5O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2H2,(H2,12,13,14)/t5-,6+,7+/m0/s1

IUPAC InChI key

QKUCDAPGYBWICH-RRKCRQDMSA-N
5F1

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned