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- ChemComp-VBE: 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanyl... -

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Basic information

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

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Chemical information

Composition
Formula: C20H25N3O3 / Number of atoms: 51 / Formula weight: 355.431 / Formal charge: 0
Others

7oes

Type: non-polymer / PDB classification: HETAIN / Three letter code: VBE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OES
History
Create componentMay 4, 2021
Initial releaseJul 21, 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)CN(C[CH](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)C(=O)N(CC(C)c2ccccc2)CC(=O)NC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CN(C[C@@H](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)C(=O)N(C[C@@H](C)c2ccccc2)CC(=O)NC

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InChI

InChI 1.03InChI=1S/C20H25N3O3/c1-14-10-17(12-22(4)19(14)25)20(26)23(13-18(24)21-3)11-15(2)16-8-6-5-7-9-16/h5-10,12,15H,11,13H2,1-4H3,(H,21,24)/t15-/m1/s1

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InChIKey

InChI 1.03HZVLFNBTVSYMSI-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

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

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