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- ChemComp-NUW: 2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)m... -

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Basic information

EntryDatabase: PDB chemical components / ID: NUW
NameName: 2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide
Synonyms: 1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide

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Chemical information

Composition
Formula: C25H30N4O3 / Number of atoms: 62 / Formula weight: 434.531 / Formal charge: 0
Others

6tpx

Type: non-polymer / PDB classification: HETAIN / Three letter code: NUW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TPX
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 3.385CNC(=O)c1ccc2n(CC3CCN(CC3)C(C)=O)c(nc2c1)c4cc(C)c(O)c(C)c4
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1O)C)c2nc3cc(ccc3n2CC4CCN(CC4)C(=O)C)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1ccc2n(CC3CCN(CC3)C(C)=O)c(nc2c1)c4cc(C)c(O)c(C)c4
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1O)C)c2nc3cc(ccc3n2CC4CCN(CC4)C(=O)C)C(=O)NC

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InChI

InChI 1.03InChI=1S/C25H30N4O3/c1-15-11-20(12-16(2)23(15)31)24-27-21-13-19(25(32)26-4)5-6-22(21)29(24)14-18-7-9-28(10-8-18)17(3)30/h5-6,11-13,18,31H,7-10,14H2,1-4H3,(H,26,32)

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InChIKey

InChI 1.03XUCCKWZFCMIDPS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tpx:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide

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