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- ChemComp-AY2: ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: AY2
NameName: ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide

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Chemical information

Composition
Formula: C25H23N3O4 / Number of atoms: 55 / Formula weight: 429.468 / Formal charge: 0
Others

5ovb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AY2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OVB
History
Create componentAug 30, 2017
Initial releaseOct 10, 2018
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 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4ccn(C)n4)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4ccn(n4)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4ccn(C)n4)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4ccn(n4)C)C(=O)C

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InChI

InChI 1.03InChI=1S/C25H23N3O4/c1-4-31-23-8-7-17(16(2)29)15-21(23)18-12-19(22-9-10-28(3)27-22)14-20(13-18)26-25(30)24-6-5-11-32-24/h5-15H,4H2,1-3H3,(H,26,30)

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InChIKey

InChI 1.03JHSSJXJMVDONGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide

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PDB entries

Showing all 2 items

PDB-5ovb:
Crystal structure of human BRD4(1) bromodomain in complex with DR46

PDB-6fqt:
Crystal structure of CREBBP bromodomain complexd with DR46

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