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- ChemComp-5MG: 3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trifluoromethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5MG
NameName: 3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one

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Chemical information

Composition
Formula: C20H12ClF3N4O2 / Number of atoms: 42 / Formula weight: 432.783 / Formal charge: 0
Others

5edg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5MG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EDG
History
Create componentOct 22, 2015
Initial releaseMar 9, 2016
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

CACTVS 3.385FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3nc(Cl)[nH]c3c4ccccc4
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c(nc([nH]2)Cl)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3nc(Cl)[nH]c3c4ccccc4
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c(nc([nH]2)Cl)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H12ClF3N4O2/c21-19-25-16(12-5-2-1-3-6-12)18(26-19)17-15(29)9-10-28(27-17)13-7-4-8-14(11-13)30-20(22,23)24/h1-11H,(H,25,26)

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InChIKey

InChI 1.03OZMRUQZSYJANRD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one

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PDB entries

Showing all 1 items

PDB-5edg:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(nc([nH]1)Cl)c2ccccc2)C4=NN(c3cccc(c3)OC(F)(F)F)C=CC4=O, micromolar IC50=0.029618

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