Chemical Components in the PDB

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I7B : Summary

Code

I7B

One-letter code

X

Molecule name

4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-6-chlorobenzene-1,3-disulfonamide
OpenEye OEToolkits 1.5.0 4-amino-6-chloro-benzene-1,3-disulfonamide

Formula

C6 H8 Cl N3 O4 S2

Formal charge

0

Molecular weight

285.728 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1cc(c(cc1Cl)N)S(=O)(=O)N)N
SMILES CACTVS 3.341 Nc1cc(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N
Canonical SMILES CACTVS 3.341 Nc1cc(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N

IUPAC InChI

InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)

IUPAC InChI key

IHJCXVZDYSXXFT-UHFFFAOYSA-N
I7B

wwPDB Information

Atom count

24 (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