Chemical Components in the PDB

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5FT : Summary

Code

5FT

One-letter code

X

Molecule name

phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide

Systematic names

ProgramVersionName
ACDLabs 12.01 phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
OpenEye OEToolkits 1.9.2 phenyl (1S,4S,5S)-2,3-bis(3-methyl-4-oxidanyl-phenyl)-7-oxidanylidene-7$l^{4}-thiabicyclo[2.2.1]hept-2-ene-5-sulfonate

Formula

C26 H24 O6 S2

Formal charge

0

Molecular weight

496.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(ccc1O)C3=C(c2ccc(c(c2)C)O)C4S(C3CC4S(=O)(=O)Oc5ccccc5)=O
SMILES CACTVS 3.385 Cc1cc(ccc1O)C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1O)C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O
Canonical SMILES CACTVS 3.385 Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O

IUPAC InChI

InChI=1S/C26H24O6S2/c1-15-12-17(8-10-20(15)27)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)18-9-11-21(28)16(2)13-18/h3-13,22-23,26-28H,14H2,1-2H3/t22-,23-,26+,33-/m0/s1

IUPAC InChI key

INLLIOJSOIHTGX-SWLZIIEXSA-N
5FT

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-22

Last modified at

2020-06-27

Status

Released

Obsoleted

Not Assigned