Chemical Components in the PDB

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DK4 : Summary

Code

DK4

One-letter code

X

Molecule name

1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione

Synonyms

1-(3-deoxy-3-fluoro-beta-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione
1-(3-deoxy-3-fluoro-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione
1-(3-deoxy-3-fluoro-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 5-fluoro-1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione

Formula

C10 H12 F2 N2 O6

Formal charge

0

Molecular weight

294.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C=C(F)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.7.0 C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)CO)O)F)O)F
Canonical SMILES CACTVS 3.352 OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O)N2C=C(F)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)F)O)F

IUPAC InChI

InChI=1S/C10H12F2N2O6/c11-3-1-14(10(19)13-8(3)18)9-7(17)5(12)6(16)4(2-15)20-9/h1,4-7,9,15-17H,2H2,(H,13,18,19)/t4-,5+,6-,7-,9-/m1/s1

IUPAC InChI key

BXHWKGLMPCAUQA-XLKNOJSPSA-N
DK4

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-13

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned