Chemical Components in the PDB

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0DN : Summary

Code

0DN

One-letter code

X

Molecule name

5'-deoxy-5'-fluorothymidine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-deoxy-5'-fluorothymidine
OpenEye OEToolkits 1.7.6 1-[(2R,4S,5S)-5-(fluoranylmethyl)-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

Formula

C10 H13 F N2 O4

Formal charge

0

Molecular weight

244.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CF
SMILES CACTVS 3.370 CC1=CN([CH]2C[CH](O)[CH](CF)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CF)O
Canonical SMILES CACTVS 3.370 CC1=CN([C@H]2C[C@H](O)[C@@H](CF)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CF)O

IUPAC InChI

InChI=1S/C10H13FN2O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1

IUPAC InChI key

MYWVPKQWFIVGJZ-XLPZGREQSA-N
0DN

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-14

Last modified at

2012-01-27

Status

Released

Obsoleted

Not Assigned