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- ChemComp-IYS: 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: IYS
NameName: 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione

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Chemical information

Composition
Formula: C25H19N3O4 / Number of atoms: 51 / Formula weight: 425.436 / Formal charge: 0
Others

5sgt

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

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01COc1ccc(cc1)N1C(=O)c2ccccc2N=C1CCN1C(=O)c2ccccc2C1=O
CACTVS 3.385COc1ccc(cc1)N2C(=O)c3ccccc3N=C2CCN4C(=O)c5ccccc5C4=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5ccccc5C4=O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)N2C(=O)c3ccccc3N=C2CCN4C(=O)c5ccccc5C4=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5ccccc5C4=O

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InChI

InChI 1.03InChI=1S/C25H19N3O4/c1-32-17-12-10-16(11-13-17)28-22(26-21-9-5-4-8-20(21)25(28)31)14-15-27-23(29)18-6-2-3-7-19(18)24(27)30/h2-13H,14-15H2,1H3

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InChIKey

InChI 1.03ZIRMIZXHXVTMLL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.72-[2-[3-(4-methoxyphenyl)-4-oxidanylidene-quinazolin-2-yl]ethyl]isoindole-1,3-dione

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PDB entries

Showing all 1 items

PDB-5sgt:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(CCC1=Nc3c(C(N1c2ccc(cc2)OC)=O)cccc3)C(=O)c5c(C4=O)cccc5, micromolar IC50=0.123689

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