Chemical Components in the PDB

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CFZ : Summary

Code

CFZ

One-letter code

C

Molecule name

2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.0 [(2R,3R,4R,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H13 F N3 O7 P

Formal charge

0

Molecular weight

325.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(F)C2O
SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F
SMILES OpenEye OEToolkits 1.7.0 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F
Canonical SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2F
Canonical SMILES OpenEye OEToolkits 1.7.0 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F

IUPAC InChI

InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

KTAATIGPZHTGOP-XVFCMESISA-N
CFZ

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

2010-04-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned