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- ChemComp-JGK: ~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethox... -

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Basic information

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

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Chemical information

Composition
Formula: C25H23N3O5 / Number of atoms: 56 / Formula weight: 445.467 / Formal charge: 0
Others

6qst

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JGK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QST
History
Create componentFeb 22, 2019
Initial releaseMar 18, 2020
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)onc4N)C(C)=O
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c(onc4N)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4N)C(C)=O
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c(onc4N)C)C(=O)C

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InChI

InChI 1.03InChI=1S/C25H23N3O5/c1-4-31-21-8-7-16(14(2)29)13-20(21)17-10-18(23-15(3)33-28-24(23)26)12-19(11-17)27-25(30)22-6-5-9-32-22/h5-13H,4H2,1-3H3,(H2,26,28)(H,27,30)

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InChIKey

InChI 1.03QBKCNTCHKRMYPR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qst:
Structure of CREBBP bromodomain with compound 2 bound

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