Chemical Components in the PDB

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FRJ : Summary

Code

FRJ

One-letter code

X

Molecule name

3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide
OpenEye OEToolkits 1.5.0 3-(3,5-dibromo-4-hydroxy-phenyl)carbonyl-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide

Formula

C26 H19 Br2 N3 O7 S3

Formal charge

0

Molecular weight

741.448 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc1nccs1)c5ccc(NS(=O)(=O)c4ccc3c(C(=O)c2cc(Br)c(O)c(Br)c2)c(oc3c4)CC)cc5
SMILES CACTVS 3.341 CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5
SMILES OpenEye OEToolkits 1.5.0 CCc1c(c2ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)C(=O)c5cc(c(c(c5)Br)O)Br
Canonical SMILES CACTVS 3.341 CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1c(c2ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)C(=O)c5cc(c(c(c5)Br)O)Br

IUPAC InChI

InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)

IUPAC InChI key

SXKBTDJJEQQEGE-UHFFFAOYSA-N
FRJ

wwPDB Information

Atom count

60 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned