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- ChemComp-E2T: ~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethan... -

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Basic information

EntryDatabase: PDB chemical components / ID: E2T
NameName: ~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

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Chemical information

Composition
Formula: C26H24N2O6 / Number of atoms: 58 / Formula weight: 460.479 / Formal charge: 0
Others

6fqo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E2T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FQO
History
Create componentFeb 14, 2018
Initial releaseAug 29, 2018
External linksUniChem / ChemSpider / BindingDB / 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 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)C4=C(ON(C4=O)C)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)C4=C(ON(C4=O)C)C)C(=O)C

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InChI

InChI 1.03InChI=1S/C26H24N2O6/c1-5-32-22-9-8-17(15(2)29)14-21(22)18-11-19(24-16(3)34-28(4)26(24)31)13-20(12-18)27-25(30)23-7-6-10-33-23/h6-14H,5H2,1-4H3,(H,27,30)

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InChIKey

InChI 1.03STAVPWADWLEVHH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[3-(2,5-dimethyl-3-oxidanylidene-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-6fqo:
Crystal structure of CREBBP bromodomain complexd with DT29

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