Chemical Components in the PDB

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CTK : Summary

Code

CTK

One-letter code

X

Molecule name

2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid

Formula

C9 H13 N3 O4 S

Formal charge

0

Molecular weight

259.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)NCCNc1cc(ccn1)C(=O)O
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)NCCNc1cc(ccn1)C(=O)O

IUPAC InChI

InChI=1S/C9H13N3O4S/c1-17(15,16)12-5-4-11-8-6-7(9(13)14)2-3-10-8/h2-3,6,12H,4-5H2,1H3,(H,10,11)(H,13,14)

IUPAC InChI key

ALTOEXIXSCQSCE-UHFFFAOYSA-N
CTK

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-03

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned