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- ChemComp-NUB: 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: NUB
NameName: 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one
Synonyms: 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one

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Chemical information

Composition
Formula: C20H23N3O2 / Number of atoms: 48 / Formula weight: 337.416 / Formal charge: 0
Others

6tpy

Type: non-polymer / PDB classification: HETAIN / Three letter code: NUB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TPY
History
Create componentDec 16, 2019
Initial releaseJan 15, 2020
Modify synonymsMar 13, 2021
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 3.385CN1C=C(C=C(C)C1=O)c2nc3ccccc3n2CC4CCOCC4
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCOCC4

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SMILES CANONICAL

CACTVS 3.385CN1C=C(C=C(C)C1=O)c2nc3ccccc3n2CC4CCOCC4
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCOCC4

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InChI

InChI 1.03InChI=1S/C20H23N3O2/c1-14-11-16(13-22(2)20(14)24)19-21-17-5-3-4-6-18(17)23(19)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3

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InChIKey

InChI 1.03IWELMDBRVJWCNU-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6tpy:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one

PDB-8px2:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one

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