Chemical Components in the PDB

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1JF : Summary

Code

1JF

One-letter code

X

Molecule name

4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits 1.7.6 4-chloranyl-2-[[2,4,5-tris(chloranyl)phenyl]sulfonylamino]benzoic acid

Formula

C13 H7 Cl4 N O4 S

Formal charge

0

Molecular weight

415.076 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(Cl)cc1Cl)S(=O)(=O)Nc2cc(Cl)ccc2C(=O)O
SMILES CACTVS 3.370 OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O

IUPAC InChI

InChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20)

IUPAC InChI key

DBDDOCJSWVIZAN-UHFFFAOYSA-N
1JF

wwPDB Information

Atom count

30 (23 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