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- ChemComp-YCG: [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: YCG
NameName: [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone

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Chemical information

Composition
Formula: C18H19N3O / Number of atoms: 41 / Formula weight: 293.363 / Formal charge: 0
Others

7ls4

Type: non-polymer / PDB classification: HETAIN / Three letter code: YCG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LS4
History
Create componentFeb 18, 2021
Initial releaseAug 25, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385Cc1ccccc1C2=NN(C(=O)c3ccncc3)C(C)(C)C2
OpenEye OEToolkits 2.0.7Cc1ccccc1C2=NN(C(C2)(C)C)C(=O)c3ccncc3

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1C2=NN(C(=O)c3ccncc3)C(C)(C)C2
OpenEye OEToolkits 2.0.7Cc1ccccc1C2=NN(C(C2)(C)C)C(=O)c3ccncc3

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InChI

InChI 1.03InChI=1S/C18H19N3O/c1-13-6-4-5-7-15(13)16-12-18(2,3)21(20-16)17(22)14-8-10-19-11-9-14/h4-11H,12H2,1-3H3

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InChIKey

InChI 1.03YQBXKJJOBGJGKY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ls4:
Co-complex CYP46A1 with 9129 (1b)

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