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- ChemComp-IV4: 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(1-phenyl-1H-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: IV4
NameName: 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(1-phenyl-1H-pyrazol-5-yl)-1,3-dihydro-2H-imidazol-2-one

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Chemical information

Composition
Formula: C24H21N5O2 / Number of atoms: 52 / Formula weight: 411.456 / Formal charge: 0
Others

5sg0

Type: non-polymer / PDB classification: HETAIN / Three letter code: IV4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SG0
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / 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=C1N(C=CN1CCc1nc(oc1C)c1ccccc1)c1ccnn1c1ccccc1
CACTVS 3.385Cc1oc(nc1CCN2C=CN(C2=O)c3ccnn3c4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c(nc(o1)c2ccccc2)CCN3C=CN(C3=O)c4ccnn4c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cc1oc(nc1CCN2C=CN(C2=O)c3ccnn3c4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c(nc(o1)c2ccccc2)CCN3C=CN(C3=O)c4ccnn4c5ccccc5

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InChI

InChI 1.03InChI=1S/C24H21N5O2/c1-18-21(26-23(31-18)19-8-4-2-5-9-19)13-15-27-16-17-28(24(27)30)22-12-14-25-29(22)20-10-6-3-7-11-20/h2-12,14,16-17H,13,15H2,1H3

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InChIKey

InChI 1.03NFOFESUVPDPSTC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(1-phenyl-1H-pyrazol-5-yl)-1,3-dihydro-2H-imidazol-2-one
OpenEye OEToolkits 2.0.71-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(2-phenylpyrazol-3-yl)imidazol-2-one

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PDB entries

Showing all 1 items

PDB-5sg0:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N3(c1ccnn1c2ccccc2)CCN(C3=O)CCc4c(oc(n4)c5ccccc5)C, micromolar IC50=0.809009

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