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- ChemComp-L9A: 6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: L9A
NameName: 6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide

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Chemical information

Composition
Formula: C18H20N4O4S / Number of atoms: 47 / Formula weight: 388.441 / Formal charge: 0
Others

6nzh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L9A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NZH
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 12.01c3(c(Nc2c(cnc(NC(C1CC1)=O)c2)C(NC)=O)cccc3)S(C)(=O)=O
CACTVS 3.385CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc3ccccc3[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1cnc(cc1Nc2ccccc2S(=O)(=O)C)NC(=O)C3CC3

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc3ccccc3[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1cnc(cc1Nc2ccccc2S(=O)(=O)C)NC(=O)C3CC3

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InChI

InChI 1.03InChI=1S/C18H20N4O4S/c1-19-18(24)12-10-20-16(22-17(23)11-7-8-11)9-14(12)21-13-5-3-4-6-15(13)27(2,25)26/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)(H2,20,21,22,23)

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InChIKey

InChI 1.03YGFJMLGZTAWLOO-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6nzh:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_40 AKA 6-cyclopropaneamido-4-[(2-methanesulfonylphenyl)amino]-N-methylpyridine-3-carboxamide

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