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FUP : Summary

Code

FUP

One-letter code

X

Molecule name

2',3'-DIDEOXY-3'-FLUORO-URIDIDINE-5'-DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2',3'-dideoxy-3'-fluorouridine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-oxolan-2-yl]methyl phosphono hydrogen phosphate

Formula

C9 H13 F N2 O10 P2

Formal charge

0

Molecular weight

390.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2F
SMILES CACTVS 3.341 O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1F)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)F
Canonical SMILES CACTVS 3.341 O[P](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H](C[C@@H]1F)N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(O)OP(=O)(O)O)F

IUPAC InChI

InChI=1S/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

IUPAC InChI key

WLQBZMZTRNPUDL-SHYZEUOFSA-N
FUP

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned