Chemical Components in the PDB

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8L9 : Summary

Code

8L9

One-letter code

X

Molecule name

5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid

Formula

C20 H14 Br Cl2 F N2 O6 S2

Formal charge

0

Molecular weight

612.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(F)c(Br)cc1N[S](=O)(=O)c2ccc(N[S](=O)(=O)c3cc(Cl)cc(Cl)c3)cc2C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(cc1NS(=O)(=O)c2ccc(cc2C(=O)O)NS(=O)(=O)c3cc(cc(c3)Cl)Cl)Br)F
Canonical SMILES CACTVS 3.385 Cc1cc(F)c(Br)cc1N[S](=O)(=O)c2ccc(N[S](=O)(=O)c3cc(Cl)cc(Cl)c3)cc2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(cc1NS(=O)(=O)c2ccc(cc2C(=O)O)NS(=O)(=O)c3cc(cc(c3)Cl)Cl)Br)F

IUPAC InChI

InChI=1S/C20H14BrCl2FN2O6S2/c1-10-4-17(24)16(21)9-18(10)26-34(31,32)19-3-2-13(8-15(19)20(27)28)25-33(29,30)14-6-11(22)5-12(23)7-14/h2-9,25-26H,1H3,(H,27,28)

IUPAC InChI key

MJYYUGUIBHEWRX-UHFFFAOYSA-N
8L9

wwPDB Information

Atom count

48 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-28

Last modified at

2018-11-02

Status

Released

Obsoleted

Not Assigned