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- ChemComp-IV0: N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: IV0
NameName: N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea

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Chemical information

Composition
Formula: C22H21N5O2 / Number of atoms: 50 / Formula weight: 387.434 / Formal charge: 0
Others

5sfz

Type: non-polymer / PDB classification: HETAIN / Three letter code: IV0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFZ
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 12.01Cc1oc(nc1CCNC(=O)Nc1ccnn1c1ccccc1)c1ccccc1
CACTVS 3.385Cc1oc(nc1CCNC(=O)Nc2ccnn2c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(nc(o1)c2ccccc2)CCNC(=O)Nc3ccnn3c4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1oc(nc1CCNC(=O)Nc2ccnn2c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(nc(o1)c2ccccc2)CCNC(=O)Nc3ccnn3c4ccccc4

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InChI

InChI 1.03InChI=1S/C22H21N5O2/c1-16-19(25-21(29-16)17-8-4-2-5-9-17)12-14-23-22(28)26-20-13-15-24-27(20)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,23,26,28)

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InChIKey

InChI 1.03AMILEAAZPFQVCZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea
OpenEye OEToolkits 2.0.71-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(2-phenylpyrazol-3-yl)urea

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PDB entries

Showing all 1 items

PDB-5sfz:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(=O)NCCc3c(oc(n3)c4ccccc4)C, micromolar IC50=0.843056

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