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- ChemComp-VBH: N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: VBH
NameName: N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide
Synonyms: N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

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Chemical information

Composition
Formula: C25H27N3O3 / Number of atoms: 58 / Formula weight: 417.5 / Formal charge: 0
Others

7oer

Type: non-polymer / PDB classification: HETAIN / Three letter code: VBH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OER
History
Create componentMay 4, 2021
Initial releaseJul 21, 2021
External linksUniChem / ChemSpider / 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 3.385CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)C3=CN(C)C(=O)C(=C3)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)C(=O)N(CC(c2ccccc2)c3ccccc3)CC(=O)NC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CN(CC(c1ccccc1)c2ccccc2)C(=O)C3=CN(C)C(=O)C(=C3)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)C(=O)N(CC(c2ccccc2)c3ccccc3)CC(=O)NC

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InChI

InChI 1.03InChI=1S/C25H27N3O3/c1-18-14-21(15-27(3)24(18)30)25(31)28(17-23(29)26-2)16-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,22H,16-17H2,1-3H3,(H,26,29)

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InChIKey

InChI 1.03YSBWPORVNMMWTB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7oer:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

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