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- ChemComp-EXF: N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: EXF
NameName: N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide

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Chemical information

Composition
Formula: C20H25F2N7O2 / Number of atoms: 56 / Formula weight: 433.455 / Formal charge: 0
Others

6lxy

Type: non-polymer / PDB classification: HETAIN / Three letter code: EXF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LXY
History
Create componentFeb 14, 2020
Initial releaseNov 25, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[CH](F)C(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)Nc2c(cn3c(n2)ccn3)F

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SMILES CANONICAL

CACTVS 3.385CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)Nc2c(cn3c(n2)ccn3)F

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InChI

InChI 1.03InChI=1S/C20H25F2N7O2/c1-11(2)26-14-7-16(27-18-13(21)10-29-17(28-18)5-6-25-29)23-8-12(14)19(30)24-9-15(22)20(3,4)31/h5-8,10-11,15,31H,9H2,1-4H3,(H,24,30)(H2,23,26,27,28)/t15-/m1/s1

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InChIKey

InChI 1.03SNCZIVUNTWOQAF-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-6lxy:
IRAK4 in complex with inhibitor

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