Chemical Components in the PDB

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5CF : Summary

Code

5CF

One-letter code

X

Molecule name

5-fluorocytidine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 11.02 5-fluorocytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.6.1 [(2R,3S,4R,5R)-5-(4-azanyl-5-fluoro-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H13 F N3 O8 P

Formal charge

0

Molecular weight

341.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(F)=C1)C(O)C2O
SMILES CACTVS 3.352 NC1=NC(=O)N(C=C1F)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.0 C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)F
Canonical SMILES CACTVS 3.352 NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.0 C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)F

IUPAC InChI

InChI=1S/C9H13FN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1

IUPAC InChI key

VLZKLBLFWAHHJM-UAKXSSHOSA-N
5CF

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned