Chemical Components in the PDB

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8U9 : Summary

Code

8U9

One-letter code

X

Molecule name

4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid

Formula

C21 H12 Cl F3 N2 O5 S

Formal charge

0

Molecular weight

496.844 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl

IUPAC InChI

InChI=1S/C21H12ClF3N2O5S/c22-18-7-4-15(10-17(18)21(23,24)25)32-19-8-3-14(9-13(19)11-26)27-33(30,31)16-5-1-12(2-6-16)20(28)29/h1-10,27H,(H,28,29)

IUPAC InChI key

DJDKMQCYTRHYFU-UHFFFAOYSA-N
8U9

wwPDB Information

Atom count

45 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-26

Last modified at

2018-07-20

Status

Released

Obsoleted

Not Assigned