Chemical Components in the PDB

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GPK : Summary

Code

GPK

One-letter code

X

Molecule name

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

Synonyms

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5-fluoro-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.2 5-fluoranyl-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]pyrimidine-2,4-dione

Formula

C10 H13 F N2 O7

Formal charge

0

Molecular weight

292.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1=CN(C(=O)NC1=O)C2OC(C(O)C(O)C2O)CO
SMILES CACTVS 3.370 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=C(F)C(=O)NC2=O
SMILES OpenEye OEToolkits 1.7.2 C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)CO)O)O)O)F
Canonical SMILES CACTVS 3.370 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)F

IUPAC InChI

InChI=1S/C10H13FN2O7/c11-3-1-13(10(19)12-8(3)18)9-7(17)6(16)5(15)4(2-14)20-9/h1,4-7,9,14-17H,2H2,(H,12,18,19)/t4-,5-,6+,7-,9-/m1/s1

IUPAC InChI key

YHWGRVDTEORPPJ-XSEHCYKFSA-N
GPK

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-10

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned