Chemical Components in the PDB

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FFD : Summary

Code

FFD

One-letter code

N

Molecule name

(1R)-1,4-anhydro-2-deoxy-1-(3-fluorophenyl)-5-O-phosphono-D-erythro-pentitol

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-1,4-anhydro-2-deoxy-1-(3-fluorophenyl)-5-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-(3-fluorophenyl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H14 F O6 P

Formal charge

0

Molecular weight

292.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OCC2OC(c1cccc(F)c1)CC2O)(O)O
SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2cccc(F)c2
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)F)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2cccc(F)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)F)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C11H14FO6P/c12-8-3-1-2-7(4-8)10-5-9(13)11(18-10)6-17-19(14,15)16/h1-4,9-11,13H,5-6H2,(H2,14,15,16)/t9-,10+,11+/m0/s1

IUPAC InChI key

IUYVDQFSAYHTRM-HBNTYKKESA-N
FFD

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2007-04-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned