Chemical Components in the PDB

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I7A : Summary

Code

I7A

One-letter code

X

Molecule name

4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4,5-dichlorobenzene-1,3-disulfonamide
OpenEye OEToolkits 1.5.0 4,5-dichlorobenzene-1,3-disulfonamide

Formula

C6 H6 Cl2 N2 O4 S2

Formal charge

0

Molecular weight

305.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1c(cc(cc1Cl)S(=O)(=O)N)S(=O)(=O)N
SMILES CACTVS 3.341 N[S](=O)(=O)c1cc(Cl)c(Cl)c(c1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1cc(Cl)c(Cl)c(c1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N

IUPAC InChI

InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)

IUPAC InChI key

GJQPMPFPNINLKP-UHFFFAOYSA-N
I7A

wwPDB Information

Atom count

22 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned