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Yorodumi- ChemComp-N42: N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino... -
+Open data
-Basic information
Entry | Database: PDB chemical components / ID: N42 |
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Name | Name: |
-Chemical information
Composition | Formula: C38H41N5O5 / Number of atoms: 89 / Formula weight: 647.763 / Formal charge: 0 | ||||
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Others | Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N42 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J87 | ||||
History |
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External links | UniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
ACDLabs 12.01 | CACTVS 3.385 | OpenEye OEToolkits 2.0.4 | |
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-SMILES CANONICAL
CACTVS 3.385 | OpenEye OEToolkits 2.0.4 | |
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-InChI
InChI 1.03 |
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-InChIKey
InChI 1.03 |
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-SYSTEMATIC NAME
ACDLabs 12.01 | OpenEye OEToolkits 2.0.4 | |
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-PDB entries
Showing all 1 items
PDB-5j87:
Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a Highly Selective Irreversible BTK Kinase Inhibitor