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- ChemComp-WX9: 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WX9
NameName: 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one

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Chemical information

Composition
Formula: C26H27F3N6O / Number of atoms: 63 / Formula weight: 496.527 / Formal charge: 0
Others

8qtk

Type: non-polymer / PDB classification: HETAIN / Three letter code: WX9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QTK
History
Create componentOct 17, 2023
Initial releaseJan 24, 2024
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

CACTVS 3.385C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C
OpenEye OEToolkits 2.0.7CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cnn(c4)C)C(F)(F)F)c5nncn5C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@](C1)(c2cccc(c2)C3=CC(=CN([C@@H](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C
OpenEye OEToolkits 2.0.7CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)[C@@H](C)c4cnn(c4)C)C(F)(F)F)c5nncn5C

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InChI

InChI 1.06InChI=1S/C26H27F3N6O/c1-16-10-25(11-16,24-32-30-15-33(24)3)20-7-5-6-18(8-20)22-9-21(26(27,28)29)14-35(23(22)36)17(2)19-12-31-34(4)13-19/h5-9,12-17H,10-11H2,1-4H3/t16-,17-,25+/m0/s1

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InChIKey

InChI 1.06QRNMXYQPWPALPI-XOWTYJCDSA-N

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PDB entries

Showing all 1 items

PDB-8qtk:
Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31)

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