Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

NL7 : Summary

Code

NL7

One-letter code

X

Molecule name

4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid
OpenEye OEToolkits 2.0.7 4-[(5-methoxypyridin-3-yl)sulfamoyl]benzenesulfonic acid

Formula

C12 H12 N2 O6 S2

Formal charge

0

Molecular weight

344.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(S(=O)(=O)O)ccc1S(Nc2cc(OC)cnc2)(=O)=O
SMILES CACTVS 3.385 COc1cncc(N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O)c1
SMILES OpenEye OEToolkits 2.0.7 COc1cc(cnc1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 COc1cncc(N[S](=O)(=O)c2ccc(cc2)[S](O)(=O)=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(cnc1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O)O

IUPAC InChI

InChI=1S/C12H12N2O6S2/c1-20-10-6-9(7-13-8-10)14-21(15,16)11-2-4-12(5-3-11)22(17,18)19/h2-8,14H,1H3,(H,17,18,19)

IUPAC InChI key

PNZGKLKJTVFOSH-UHFFFAOYSA-N
NL7

wwPDB Information

Atom count

34 (22 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