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- ChemComp-9OE: (5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9OE
NameName: (5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one

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Chemical information

Composition
Formula: C11H10N2O3S / Number of atoms: 27 / Formula weight: 250.274 / Formal charge: 0
Others

5o97

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9OE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O97
History
Create componentJun 16, 2017
Initial releaseJun 27, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 3.385COc1cc(ccc1O)C=C2SC(=O)N=C2N
OpenEye OEToolkits 2.0.6COc1cc(ccc1O)C=C2C(=NC(=O)S2)N

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1O)/C=C/2SC(=O)N=C/2N
OpenEye OEToolkits 2.0.6COc1cc(ccc1O)/C=C\2/C(=NC(=O)S2)N

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InChI

InChI 1.03InChI=1S/C11H10N2O3S/c1-16-8-4-6(2-3-7(8)14)5-9-10(12)13-11(15)17-9/h2-5,14H,1H3,(H2,12,13,15)/b9-5-

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InChIKey

InChI 1.03QXUJSIBXSHADES-UITAMQMPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one

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PDB entries

Showing all 1 items

PDB-5o97:
Crystal structure of human BRD4(1) bromodomain in complex with JRMBR4106

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