Chemical Components in the PDB

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FTD : Summary

Code

FTD

One-letter code

X

Molecule name

[(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6 [(2R,5S)-5-(6-azanyl-5-fluoranyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-1,3-oxathiolan-2-yl]methyl phosphono hydrogen phosphate

Formula

C8 H14 F N3 O9 P2 S

Formal charge

0

Molecular weight

409.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=C(F)C1)N)CS2
SMILES CACTVS 3.370 NC1=C(F)CN([CH]2CS[CH](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 C1C(OC(S1)COP(=O)(O)OP(=O)(O)O)N2CC(=C(NC2=O)N)F
Canonical SMILES CACTVS 3.370 NC1=C(F)CN([C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)O)N2CC(=C(NC2=O)N)F

IUPAC InChI

InChI=1S/C8H14FN3O9P2S/c9-4-1-12(8(13)11-7(4)10)5-3-24-6(20-5)2-19-23(17,18)21-22(14,15)16/h5-6H,1-3,10H2,(H,11,13)(H,17,18)(H2,14,15,16)/t5-,6+/m0/s1

IUPAC InChI key

DSUZHKWUVJBGFZ-NTSWFWBYSA-N
FTD

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-06

Last modified at

2014-08-22

Status

Released

Obsoleted

Not Assigned