Chemical Components in the PDB

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NLM : Summary

Code

NLM

One-letter code

X

Molecule name

4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
OpenEye OEToolkits 2.0.7 4-[(3-chloranylpyridin-2-yl)sulfamoyl]benzenesulfonic acid

Formula

C11 H9 Cl N2 O5 S2

Formal charge

0

Molecular weight

348.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(S(c1ccc(cc1)S(=O)(=O)O)(=O)=O)c2ncccc2Cl
SMILES CACTVS 3.385 O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ncccc2Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O)Cl
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ncccc2Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O)Cl

IUPAC InChI

InChI=1S/C11H9ClN2O5S2/c12-10-2-1-7-13-11(10)14-20(15,16)8-3-5-9(6-4-8)21(17,18)19/h1-7H,(H,13,14)(H,17,18,19)

IUPAC InChI key

HCEVZVCXFTUKMF-UHFFFAOYSA-N
NLM

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

2019-05-20

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned