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- ChemComp-JP0: N-[(4-methoxyphenyl)methyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: JP0
NameName: N-[(4-methoxyphenyl)methyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-N'-phenylurea

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Chemical information

Composition
Formula: C24H22N4O3 / Number of atoms: 53 / Formula weight: 414.456 / Formal charge: 0
Others

5sig

Type: non-polymer / PDB classification: HETAIN / Three letter code: JP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SIG
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 12.01COc1ccc(cc1)CN(CC1=Nc2ccccc2C(=O)N1)C(=O)Nc1ccccc1
CACTVS 3.385COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccccc4)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccccc4)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C24H22N4O3/c1-31-19-13-11-17(12-14-19)15-28(24(30)25-18-7-3-2-4-8-18)16-22-26-21-10-6-5-9-20(21)23(29)27-22/h2-14H,15-16H2,1H3,(H,25,30)(H,26,27,29)

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InChIKey

InChI 1.03XTEZXFQBNHHUBP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-methoxyphenyl)methyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-N'-phenylurea
OpenEye OEToolkits 2.0.71-[(4-methoxyphenyl)methyl]-1-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)methyl]-3-phenyl-urea

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PDB entries

Showing all 1 items

PDB-5sig:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(NC(=Nc2c1cccc2)CN(C(=O)Nc3ccccc3)Cc4ccc(OC)cc4)=O, micromolar IC50=0.024784

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