ISDA: 6F5Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CTK

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

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H13 N3 O4 S

Molecular weight: 259.282

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	ALTOEXIXSCQSCE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O
SMILES	CACTVS	3.385	C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CS(=O)(=O)NCCNc1cc(ccn1)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CS(=O)(=O)NCCNc1cc(ccn1)C(=O)O

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5619182
PubChem	43420766