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- ChemComp-JML: 2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: JML
NameName: 2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione

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Chemical information

Composition
Formula: C19H17N3O2 / Number of atoms: 41 / Formula weight: 319.357 / Formal charge: 0
Others

5si7

Type: non-polymer / PDB classification: HETAIN / Three letter code: JML / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SI7
History
Create componentFeb 1, 2022
Initial releaseOct 12, 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

ACDLabs 12.01O=C1NC(=O)C(C)(C)c2ccc3nc(Cc4ccccc4)[NH]c3c12
CACTVS 3.385CC1(C)C(=O)NC(=O)c2c3[nH]c(Cc4ccccc4)nc3ccc12
OpenEye OEToolkits 2.0.7CC1(c2ccc3c(c2C(=O)NC1=O)[nH]c(n3)Cc4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)C(=O)NC(=O)c2c3[nH]c(Cc4ccccc4)nc3ccc12
OpenEye OEToolkits 2.0.7CC1(c2ccc3c(c2C(=O)NC1=O)[nH]c(n3)Cc4ccccc4)C

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InChI

InChI 1.03InChI=1S/C19H17N3O2/c1-19(2)12-8-9-13-16(15(12)17(23)22-18(19)24)21-14(20-13)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,20,21)(H,22,23,24)

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InChIKey

InChI 1.03UGKFKEYUQJUJCE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione
OpenEye OEToolkits 2.0.76,6-dimethyl-2-(phenylmethyl)-1~{H}-imidazo[4,5-h]isoquinoline-7,9-dione

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PDB entries

Showing all 1 items

PDB-5si7:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c3c(ccc1C(C)(C)C(NC2=O)=O)nc([nH]3)Cc4ccccc4, micromolar IC50=0.22164

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