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- ChemComp-P3R: (5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin... -

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Basic information

EntryDatabase: PDB chemical components / ID: P3R
NameName: (5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one

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Chemical information

Composition
Formula: C14H19NO3 / Number of atoms: 37 / Formula weight: 249.306 / Formal charge: 0
Others

8b5j

Type: non-polymer / PDB classification: HETAIN / Three letter code: P3R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B5J
History
Create componentSep 30, 2022
Initial releaseNov 30, 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 3.385COc1cc2CCN(C)C(=O)[CH](C)c2cc1OC
OpenEye OEToolkits 3.1.0.0CC1c2cc(c(cc2CCN(C1=O)C)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN(C)C(=O)[C@H](C)c2cc1OC
OpenEye OEToolkits 3.1.0.0C[C@@H]1c2cc(c(cc2CCN(C1=O)C)OC)OC

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InChI

InChI 1.06InChI=1S/C14H19NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h7-9H,5-6H2,1-4H3/t9-/m1/s1

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InChIKey

InChI 1.06PREGEFBQCOFCDI-SECBINFHSA-N

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PDB entries

Showing all 1 items

PDB-8b5j:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one

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