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- ChemComp-LAJ: N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: LAJ
NameName: N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide

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Chemical information

Composition
Formula: C18H18N6O3S / Number of atoms: 46 / Formula weight: 398.439 / Formal charge: 0
Others

6nzr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LAJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NZR
History
Create componentFeb 15, 2019
Initial releaseJul 31, 2019
External linksUniChem / ChemSpider / BindingDB / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c3(Nc1nnc(c(c1)Nc2c(cccc2)S(C)(=O)=O)C(NC)=O)ccccn3
CACTVS 3.385CNC(=O)c1nnc(Nc2ccccn2)cc1Nc3ccccc3[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)Nc2ccccn2)Nc3ccccc3S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1nnc(Nc2ccccn2)cc1Nc3ccccc3[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)Nc2ccccn2)Nc3ccccc3S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)

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InChIKey

InChI 1.03KUHISBZXQSKCLH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-methyl-4-[(2-methylsulfonylphenyl)amino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6nzr:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_12 AKA 4-[(2-methanesulfonylphenyl)amino]-N-(H3)methyl-6-[(pyridin-2- yl)amino]pyridazine-3-carboxamide

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