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- ChemComp-IVP: N-[(4-methoxyphenyl)methyl]-N'-(4-methylphenyl)-N-[(4-oxo-3,4-dih... -

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Basic information

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

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Chemical information

Composition
Formula: C25H24N4O3 / Number of atoms: 56 / Formula weight: 428.483 / Formal charge: 0
Others

5sg5

Type: non-polymer / PDB classification: HETAIN / Three letter code: IVP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SG5
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01Cc1ccc(cc1)NC(=O)N(Cc1ccc(OC)cc1)CC1=Nc2ccccc2C(=O)N1
CACTVS 3.385COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccc(C)cc4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)NC(=O)N(Cc2ccc(cc2)OC)CC3=Nc4ccccc4C(=O)N3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4ccc(C)cc4)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)NC(=O)N(Cc2ccc(cc2)OC)CC3=Nc4ccccc4C(=O)N3

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InChI

InChI 1.03InChI=1S/C25H24N4O3/c1-17-7-11-19(12-8-17)26-25(31)29(15-18-9-13-20(32-2)14-10-18)16-23-27-22-6-4-3-5-21(22)24(30)28-23/h3-14H,15-16H2,1-2H3,(H,26,31)(H,27,28,30)

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InChIKey

InChI 1.03BNCCSHGSAZQLAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sg5:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(c4c(N=C(N1)CN(C(Nc2ccc(cc2)C)=O)Cc3ccc(cc3)OC)cccc4)=O, micromolar IC50=0.032264

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