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Yorodumi- ChemComp-3P0: 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiper... -
+Open data
-Basic information
Entry | Database: PDB chemical components / ID: 3P0 |
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Name | Name: |
-Chemical information
Composition | Formula: C36H38FN7O3 / Number of atoms: 85 / Formula weight: 635.73 / Formal charge: 0 | ||||
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Others | Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3P0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RG0 | ||||
History |
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External links | BindingDB / UniChem / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / 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 1.7.6 | |
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-SMILES CANONICAL
CACTVS 3.385 | OpenEye OEToolkits 1.7.6 | |
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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 1.7.6 | |
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-PDB entries
Showing all 1 items
PDB-4rg0:
Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile