Chemical Components in the PDB

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A19 : Summary

Code

A19

One-letter code

X

Molecule name

5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits 1.5.0 5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoic acid

Formula

C13 H9 Br Cl N O4 S

Formal charge

0

Molecular weight

390.637 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc2cc(c(NS(=O)(=O)c1ccc(Cl)cc1)cc2)C(=O)O
SMILES CACTVS 3.341 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1S(=O)(=O)Nc2ccc(cc2C(=O)O)Br)Cl
Canonical SMILES CACTVS 3.341 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1S(=O)(=O)Nc2ccc(cc2C(=O)O)Br)Cl

IUPAC InChI

InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)

IUPAC InChI key

JDVLYAYDIMUAAC-UHFFFAOYSA-N
A19

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned