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- ChemComp-E3T: ~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: E3T
NameName: ~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

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Chemical information

Composition
Formula: C26H24N2O5 / Number of atoms: 57 / Formula weight: 444.479 / Formal charge: 0
Others

6frf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E3T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FRF
History
Create componentFeb 16, 2018
Initial releaseAug 29, 2018
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 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4C)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c(noc4C)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4C)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c(noc4C)C)C(=O)C

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InChI

InChI 1.03InChI=1S/C26H24N2O5/c1-5-31-23-9-8-18(16(3)29)14-22(23)19-11-20(25-15(2)28-33-17(25)4)13-21(12-19)27-26(30)24-7-6-10-32-24/h6-14H,5H2,1-4H3,(H,27,30)

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InChIKey

InChI 1.03WQLADCZJBORKGE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6frf:
Crystal structure of CREBBP bromodomain complexd with PA10

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