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- ChemComp-IEQ: ~{N}-(5-methyl-4-phenoxy-2-propan-2-yl-phenyl)-2-oxidanyl-pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: IEQ
NameName: ~{N}-(5-methyl-4-phenoxy-2-propan-2-yl-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C24H23N3O3 / Number of atoms: 53 / Formula weight: 401.458 / Formal charge: 0
Others

7z6c

Type: non-polymer / PDB classification: HETAIN / Three letter code: IEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z6C
History
Create componentMar 14, 2022
Modify descriptorAug 22, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / 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 3.385CC(C)c1cc(Oc2ccccc2)c(C)cc1NC(=O)c3c(O)nn4ccccc34
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Oc2ccccc2)C(C)C)NC(=O)c3c4ccccn4nc3O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cc(Oc2ccccc2)c(C)cc1NC(=O)c3c(O)nn4ccccc34
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1Oc2ccccc2)C(C)C)NC(=O)c3c4ccccn4nc3O

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InChI

InChI 1.06InChI=1S/C24H23N3O3/c1-15(2)18-14-21(30-17-9-5-4-6-10-17)16(3)13-19(18)25-23(28)22-20-11-7-8-12-27(20)26-24(22)29/h4-15H,1-3H3,(H,25,28)(H,26,29)

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InChIKey

InChI 1.06JABKJLQKEVJGOT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7z6c:
Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-ispropyl-5-methyl-4-phenoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxamide.

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