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- ChemComp-80Z: 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 80Z
NameName: 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C29H34N4O4 / Number of atoms: 71 / Formula weight: 502.605 / Formal charge: 0
Others

7oet

Type: non-polymer / PDB classification: HETAIN / Three letter code: 80Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OET
History
Create componentSep 21, 2021
Initial releaseOct 13, 2021
Modify descriptorAug 22, 2022
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)[CH](C1CCOCC1)N(C[CH](c2ccccc2)c3ccccn3)C(=O)C4=CN(C)C(=O)C(=C4)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)C(=O)N(CC(c2ccccc2)c3ccccn3)C(C4CCOCC4)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@@H](C1CCOCC1)N(C[C@H](c2ccccc2)c3ccccn3)C(=O)C4=CN(C)C(=O)C(=C4)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)C(=O)N(C[C@H](c2ccccc2)c3ccccn3)[C@H](C4CCOCC4)C(=O)NC

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InChI

InChI 1.06InChI=1S/C29H34N4O4/c1-20-17-23(18-32(3)28(20)35)29(36)33(26(27(34)30-2)22-12-15-37-16-13-22)19-24(21-9-5-4-6-10-21)25-11-7-8-14-31-25/h4-11,14,17-18,22,24,26H,12-13,15-16,19H2,1-3H3,(H,30,34)/t24-,26-/m1/s1

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InChIKey

InChI 1.06MDCZQITXTAMNNV-AOYPEHQESA-N

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PDB entries

Showing all 1 items

PDB-7oet:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)-6-oxo-N-(2-phenyl-2-(pyridin-2-yl)ethyl)-1,6-dihydropyridine-3-carboxamide

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