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- ChemComp-QB5: N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: QB5
NameName: N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
Synonyms: 4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide

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Chemical information

Composition
Formula: C21H22N4O3 / Number of atoms: 50 / Formula weight: 378.424 / Formal charge: 0
Others

6z7f

Type: non-polymer / PDB classification: HETAIN / Three letter code: QB5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z7F
History
Create componentJun 1, 2020
Initial releaseJul 29, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3

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InChI

InChI 1.03InChI=1S/C21H22N4O3/c1-15(26)25-19-8-7-17(21(27)23-10-9-18-12-22-14-24-18)11-20(19)28-13-16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24)(H,23,27)(H,25,26)

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InChIKey

InChI 1.03XBDVUPNUNZHFJB-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6z7f:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide

PDB-6z7g:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide

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