Chemical Components in the PDB

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1JG : Summary

Code

1JG

One-letter code

X

Molecule name

2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid
OpenEye OEToolkits 1.7.6 2-[(5-bromanylthiophen-2-yl)sulfonylamino]-4-chloranyl-benzoic acid

Formula

C11 H7 Br Cl N O4 S2

Formal charge

0

Molecular weight

396.665 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1sc(Br)cc1)Nc2cc(Cl)ccc2C(=O)O
SMILES CACTVS 3.370 OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2sc(Br)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)NS(=O)(=O)c2ccc(s2)Br)C(=O)O

IUPAC InChI

InChI=1S/C11H7BrClNO4S2/c12-9-3-4-10(19-9)20(17,18)14-8-5-6(13)1-2-7(8)11(15)16/h1-5,14H,(H,15,16)

IUPAC InChI key

IXCUPGWXLSPDDS-UHFFFAOYSA-N
1JG

wwPDB Information

Atom count

27 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-15

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned