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- ChemComp-L91: 6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: L91
NameName: 6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide

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Chemical information

Composition
Formula: C19H18FN5O3S / Number of atoms: 47 / Formula weight: 415.441 / Formal charge: 0
Others

6nzf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L91 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NZF
History
Create componentFeb 14, 2019
Initial releaseJul 24, 2019
External linksUniChem / ChemSpider / 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 12.01c1cc(cnc1Nc2ncc(c(c2)Nc3c(cccc3)S(C)(=O)=O)C(NC)=O)F
CACTVS 3.385CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc3ccccc3[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1cnc(cc1Nc2ccccc2S(=O)(=O)C)Nc3ccc(cn3)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc3ccccc3[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1cnc(cc1Nc2ccccc2S(=O)(=O)C)Nc3ccc(cn3)F

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InChI

InChI 1.03InChI=1S/C19H18FN5O3S/c1-21-19(26)13-11-23-18(25-17-8-7-12(20)10-22-17)9-15(13)24-14-5-3-4-6-16(14)29(2,27)28/h3-11H,1-2H3,(H,21,26)(H2,22,23,24,25)

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InChIKey

InChI 1.03SYYQNYIBIFOCPS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
OpenEye OEToolkits 2.0.76-[(5-fluoranylpyridin-2-yl)amino]-~{N}-methyl-4-[(2-methylsulfonylphenyl)amino]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6nzf:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE

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