Chemical Components in the PDB

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OFB : Summary

Code

OFB

One-letter code

X

Molecule name

3-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Systematic names

ProgramVersionName
ACDLabs 12.01 3-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OpenEye OEToolkits 1.9.2 (3-fluorophenyl) (1S,4S,5R)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonate

Formula

C24 H19 F O6 S

Formal charge

0

Molecular weight

454.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(O)ccc(cc1)C2=C(C3OC2CC3S(=O)(Oc4cccc(c4)F)=O)c5ccc(cc5)O
SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(O)cc5
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)F)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(O)cc5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)F)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O

IUPAC InChI

InChI=1S/C24H19FO6S/c25-16-2-1-3-19(12-16)31-32(28,29)21-13-20-22(14-4-8-17(26)9-5-14)23(24(21)30-20)15-6-10-18(27)11-7-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1

IUPAC InChI key

PJRYBICUCUOQQX-YZUZCNPQSA-N
OFB

wwPDB Information

Atom count

51 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-07

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned