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- ChemComp-ZMM: 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: ZMM
NameName: 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one

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Chemical information

Composition
Formula: C20H18N2O2 / Number of atoms: 42 / Formula weight: 318.369 / Formal charge: 0
Others

7mr9

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZMM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MR9
History
Create componentMay 7, 2021
Initial releaseAug 3, 2022
External linksUniChem / ChemSpider / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1CCCN1c1cccc(c1)C1=CN(C)C(=O)c2ccccc12
CACTVS 3.385CN1C=C(c2cccc(c2)N3CCCC3=O)c4ccccc4C1=O
OpenEye OEToolkits 2.0.7CN1C=C(c2ccccc2C1=O)c3cccc(c3)N4CCCC4=O

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SMILES CANONICAL

CACTVS 3.385CN1C=C(c2cccc(c2)N3CCCC3=O)c4ccccc4C1=O
OpenEye OEToolkits 2.0.7CN1C=C(c2ccccc2C1=O)c3cccc(c3)N4CCCC4=O

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InChI

InChI 1.03InChI=1S/C20H18N2O2/c1-21-13-18(16-8-2-3-9-17(16)20(21)24)14-6-4-7-15(12-14)22-11-5-10-19(22)23/h2-4,6-9,12-13H,5,10-11H2,1H3

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InChIKey

InChI 1.03IQHRPUHKLPCOKF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one
OpenEye OEToolkits 2.0.72-methyl-4-[3-(2-oxidanylidenepyrrolidin-1-yl)phenyl]isoquinolin-1-one

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PDB entries

Showing all 2 items

PDB-7mr9:
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-II-153

PDB-7mrg:
Crystal structure of the first bromodomain (BD1) of human BRDT bound to NC-II-153

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