Chemical Components in the PDB

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B82 : Summary

Code

B82

One-letter code

X

Molecule name

2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid

Synonyms

2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-[[4-bromo-3-(diethylsulfamoyl)phenyl]carbonylamino]benzoic acid

Formula

C18 H19 Br N2 O5 S

Formal charge

0

Molecular weight

455.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(=O)O
Canonical SMILES CACTVS 3.352 CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(=O)O

IUPAC InChI

InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)

IUPAC InChI key

VNOMZKMKBNFCMC-UHFFFAOYSA-N
B82

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-10

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned