Chemical Components in the PDB

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5FD : Summary

Code

5FD

One-letter code

X

Molecule name

5'-FLUORO-5'-DEOXYADENOSINE

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-deoxy-5'-fluoroadenosine
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(fluoranylmethyl)oxolane-3,4-diol

Formula

C10 H12 F N5 O3

Formal charge

0

Molecular weight

269.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1ncnc2c1ncn2C1OC(CF)C(O)C1O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CF)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CF)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O)N

IUPAC InChI

InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

QPVLKMICBYRPSX-KQYNXXCUSA-N
5FD

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-16

Last modified at

2022-06-06

Status

Released

Obsoleted

Not Assigned