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- ChemComp-7OW: 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7OW
NameName: 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one

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Chemical information

Composition
Formula: C22H24F3N3O3 / Number of atoms: 55 / Formula weight: 435.439 / Formal charge: 0
Others

7wwz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7OW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WWZ
History
Create componentFeb 22, 2022
Initial releaseJun 8, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385CN1C=C(C=C(C)C1=O)c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2ccc3c(c2)n(c(n3)C4CCOCC4)CCOC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CN1C=C(C=C(C)C1=O)c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2ccc3c(c2)n(c(n3)C4CCOCC4)CCOC(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H24F3N3O3/c1-14-11-17(13-27(2)21(14)29)16-3-4-18-19(12-16)28(7-10-31-22(23,24)25)20(26-18)15-5-8-30-9-6-15/h3-4,11-13,15H,5-10H2,1-2H3

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InChIKey

InChI 1.03KPWWFNXRLAAREN-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7wwz:
BRD4-BD1 complexed with NEO2734

PDB-7wx2:
CBP-BrD complexed with NEO2734

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