Chemical Components in the PDB

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UFT : Summary

Code

UFT

One-letter code

U

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0 [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C9 H12 F N2 O8 P

Formal charge

0

Molecular weight

326.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)C2O
SMILES CACTVS 3.341 O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F

IUPAC InChI

InChI=1S/C9H12FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

RTGGYPQTXNSBPD-XVFCMESISA-N
UFT

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DU

Defined at

2008-07-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned