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- ChemComp-U1T: 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: U1T
NameName: 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one

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Chemical information

Composition
Formula: C21H22N2O / Number of atoms: 46 / Formula weight: 318.412 / Formal charge: 0
Others

4uvu

Type: non-polymer / PDB classification: HETAIN / Three letter code: U1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UVU
History
Create componentAug 8, 2014
Initial releaseJul 29, 2015
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

ACDLabs 12.01O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCCC3)C
CACTVS 3.385Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3
OpenEye OEToolkits 1.7.6Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4

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SMILES CANONICAL

CACTVS 3.385Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3
OpenEye OEToolkits 1.7.6Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4

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InChI

InChI 1.03InChI=1S/C21H22N2O/c1-15-5-4-6-18-19(15)13-20(22-21(18)24)17-9-7-16(8-10-17)14-23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H,22,24)

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InChIKey

InChI 1.03INONXBKKVSBONG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.65-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one

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PDB entries

Showing all 1 items

PDB-4uvu:
Crystal structure of human tankyrase 2 in complex with 1-((4-(5- methyl-1-oxo-1,2-dihydroisoquinolin-3-yl)phenyl)methyl)pyrrolidin-1- ium

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