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- ChemComp-JDU: 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-N-(pyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: JDU
NameName: 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-N-(pyrimidin-5-yl)-1,2-dihydropyridine-3-carboxamide

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Chemical information

Composition
Formula: C22H19N5O3 / Number of atoms: 49 / Formula weight: 401.418 / Formal charge: 0
Others

5shc

Type: non-polymer / PDB classification: HETAIN / Three letter code: JDU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHC
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=C(Nc1cncnc1)C1=CC=CN(CCc2nc(oc2C)c2ccccc2)C1=O
CACTVS 3.385Cc1oc(nc1CCN2C=CC=C(C(=O)Nc3cncnc3)C2=O)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(nc(o1)c2ccccc2)CCN3C=CC=C(C3=O)C(=O)Nc4cncnc4

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SMILES CANONICAL

CACTVS 3.385Cc1oc(nc1CCN2C=CC=C(C(=O)Nc3cncnc3)C2=O)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(nc(o1)c2ccccc2)CCN3C=CC=C(C3=O)C(=O)Nc4cncnc4

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InChI

InChI 1.03InChI=1S/C22H19N5O3/c1-15-19(26-21(30-15)16-6-3-2-4-7-16)9-11-27-10-5-8-18(22(27)29)20(28)25-17-12-23-14-24-13-17/h2-8,10,12-14H,9,11H2,1H3,(H,25,28)

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InChIKey

InChI 1.03PWKJVHWKTQIQLJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-N-(pyrimidin-5-yl)-1,2-dihydropyridine-3-carboxamide
OpenEye OEToolkits 2.0.71-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxidanylidene-~{N}-pyrimidin-5-yl-pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5shc:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ncncc1NC(C4=CC=CN(CCc2c(oc(n2)c3ccccc3)C)C4=O)=O, micromolar IC50=1.1253625

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