Chemical Components in the PDB

pdbe.org/chem
spacer

DUX : Summary

Code

DUX

One-letter code

X

Molecule name

2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE

Synonyms

1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2',3'-dideoxy-3'-fluoro-5'-O-trityluridine
OpenEye OEToolkits 1.5.0 1-[(2R,4S,5R)-4-fluoro-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

Formula

C28 H25 F N2 O4

Formal charge

0

Molecular weight

472.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1)C2OC(C(F)C2)COC(c3ccccc3)(c4ccccc4)c5ccccc5
SMILES CACTVS 3.341 F[CH]1C[CH](O[CH]1COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC4C(CC(O4)N5C=CC(=O)NC5=O)F
Canonical SMILES CACTVS 3.341 F[C@H]1C[C@@H](O[C@@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=O)NC5=O)F

IUPAC InChI

InChI=1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1

IUPAC InChI key

GJNIPWYJQUGERM-BFLUCZKCSA-N
DUX

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned