Table 2 2D, 3D structures and SMILES along with the Docking score of CCL (PubChem CID: 50898364) and compound (9) o-vanillin, (PubChem CID: 8991)

From: In vitro investigation of Datura innoxia phytocompounds against Mycobacterium tuberculosis H37Ra strain in association with in silico studies

Code

Name of the compound

2D Structure

3D Structure

Docking Score (kcal/mol)

CCL

5-[5-chloro-4-[(5-cyclopropyl-1 H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide

− 7.414

INH

Isoniazid

− 6.828

9

o-vanillin

− 6.836

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