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- ChemComp-JCJ: 3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: JCJ
NameName: 3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one

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Chemical information

Composition
Formula: C18H12BrN5O / Number of atoms: 37 / Formula weight: 394.225 / Formal charge: 0
Others

5shb

Type: non-polymer / PDB classification: HETAIN / Three letter code: JCJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHB
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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=C1C=CN(N=C1c1ccnn1c1cc(Br)ccc1)c1ccncc1
CACTVS 3.385Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4ccncc4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4ccncc4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4ccncc4

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InChI

InChI 1.03InChI=1S/C18H12BrN5O/c19-13-2-1-3-15(12-13)24-16(6-10-21-24)18-17(25)7-11-23(22-18)14-4-8-20-9-5-14/h1-12H

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InChIKey

InChI 1.03YVZCBIBNWBUADR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one
OpenEye OEToolkits 2.0.73-[2-(3-bromophenyl)pyrazol-3-yl]-1-pyridin-4-yl-pyridazin-4-one

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PDB entries

Showing all 1 items

PDB-5shb:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1ccncc1)C=CC2=O)c3ccnn3c4cccc(c4)Br, micromolar IC50=0.017329

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