Chemical Components in the PDB

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F01 : Summary

Code

F01

One-letter code

X

Molecule name

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-pyrimidin-2-one

Synonyms

4-amino-5-fluoro-1-((2R,3S,4R,5R)-tetrahydro-3,4-dihydroxy-5-(hydroxymethyl)furan-2-yl)pyrimidin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 5-fluorocytidine
OpenEye OEToolkits 1.5.0 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-pyrimidin-2-one

Formula

C9 H12 F N3 O5

Formal charge

0

Molecular weight

261.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)CO)N
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1F)[CH]2O[CH](CO)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 C1=C(C(=NC(=O)N1C2C(C(C(O2)CO)O)O)N)F
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)F

IUPAC InChI

InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1

IUPAC InChI key

STRZQWQNZQMHQR-UAKXSSHOSA-N
F01

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

2008-09-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned