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- ChemComp-Q3A: 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofura... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q3A
NameName: 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine

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Chemical information

Composition
Formula: C23H22FN5O3S / Number of atoms: 55 / Formula weight: 467.516 / Formal charge: 0
Others

6u93
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U93
History
Create componentSep 11, 2019
Initial releaseJul 8, 2020
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 12.01c2(c(c1CCOc1cc2)CNc3n5c(c(cn3)c4ccc(C)nc4C)c(S(=O)(C)=O)nc5)F
CACTVS 3.385Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)n5cnc(c25)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C)c2cnc(n3c2c(nc3)S(=O)(=O)C)NCc4c(ccc5c4CCO5)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)n5cnc(c25)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C)c2cnc(n3c2c(nc3)S(=O)(=O)C)NCc4c(ccc5c4CCO5)F

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InChI

InChI 1.03InChI=1S/C23H22FN5O3S/c1-13-4-5-15(14(2)28-13)18-11-26-23(29-12-27-22(21(18)29)33(3,30)31)25-10-17-16-8-9-32-20(16)7-6-19(17)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)

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InChIKey

InChI 1.03BXNZBHMPQIUISX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
OpenEye OEToolkits 2.0.78-(2,6-dimethylpyridin-3-yl)-~{N}-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-imidazo[1,5-c]pyrimidin-5-amine

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PDB entries

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PDB-6w7g:
Structure of EED bound to inhibitor 1056

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