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- ChemComp-X9J: 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imid... -

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Basic information

EntryDatabase: PDB chemical components / ID: X9J
NameName: 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide

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Chemical information

Composition
Formula: C24H23FN8O2 / Number of atoms: 58 / Formula weight: 474.49 / Formal charge: 0
Others

7kxl

Type: non-polymer / PDB classification: HETAIN / Three letter code: X9J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KXL
History
Create componentDec 7, 2020
Initial releaseMay 19, 2021
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c2cc(CNC(=O)c1nc(no1)C(C)(C)C)c(cc2c3ccnc5c3nc(c4cn(C)nc4)n5)F
CACTVS 3.385Cn1cc(cn1)c2[nH]c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)c(F)c4)n2
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(on1)C(=O)NCc2ccc(cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2[nH]c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)c(F)c4)n2
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(on1)C(=O)NCc2ccc(cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C

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InChI

InChI 1.03InChI=1S/C24H23FN8O2/c1-24(2,3)23-31-22(35-32-23)21(34)27-10-14-6-5-13(9-17(14)25)16-7-8-26-20-18(16)29-19(30-20)15-11-28-33(4)12-15/h5-9,11-12H,10H2,1-4H3,(H,27,34)(H,26,29,30)

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InChIKey

InChI 1.03KHIWVHWOVLFXIZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
OpenEye OEToolkits 2.0.73-~{tert}-butyl-~{N}-[[2-fluoranyl-4-[2-(1-methylpyrazol-4-yl)-1~{H}-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-7kxl:
BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED

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