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- ChemComp-LS7: N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: LS7
NameName: N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C21H23N5O3 / Number of atoms: 52 / Formula weight: 393.439 / Formal charge: 0
Others

6o8u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O8U
History
Create componentMar 13, 2019
Initial releaseMay 22, 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 12.01c51c(cc(c(c1)NC(=O)c2cnn3c2nccc3)N4CCOCC4)OC(C5)(C)C
CACTVS 3.385CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
OpenEye OEToolkits 2.0.7CC1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2O1)N5CCOCC5
OpenEye OEToolkits 2.0.7CC1(Cc2cc(c(cc2O1)N3CCOCC3)NC(=O)c4cnn5c4nccc5)C

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InChI

InChI 1.03InChI=1S/C21H23N5O3/c1-21(2)12-14-10-16(17(11-18(14)29-21)25-6-8-28-9-7-25)24-20(27)15-13-23-26-5-3-4-22-19(15)26/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,24,27)

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InChIKey

InChI 1.03LGCXMCBXSOYDBH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-(2,2-dimethyl-6-morpholin-4-yl-3~{H}-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6o8u:
Crystal structure of IRAK4 in complex with compound 23

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