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- ChemComp-W4G: 3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: W4G
NameName: 3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one

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Chemical information

Composition
Formula: C18H14N4O / Number of atoms: 37 / Formula weight: 302.33 / Formal charge: 0
Others

7k7z

Type: non-polymer / PDB classification: HETAIN / Three letter code: W4G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K7Z
History
Create componentSep 28, 2020
Initial releaseOct 28, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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 12.01C3(c2ccc(c1cnnc1)cc2N=CN3Cc4ccccc4)=O
CACTVS 3.385O=C1N(Cc2ccccc2)C=Nc3cc(ccc13)c4c[nH]nc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2C=Nc3cc(ccc3C2=O)c4c[nH]nc4

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SMILES CANONICAL

CACTVS 3.385O=C1N(Cc2ccccc2)C=Nc3cc(ccc13)c4c[nH]nc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2C=Nc3cc(ccc3C2=O)c4c[nH]nc4

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InChI

InChI 1.03InChI=1S/C18H14N4O/c23-18-16-7-6-14(15-9-20-21-10-15)8-17(16)19-12-22(18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,21)

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InChIKey

InChI 1.03GAVLIPSZXZKQHK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
OpenEye OEToolkits 2.0.73-(phenylmethyl)-7-(1~{H}-pyrazol-4-yl)quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-7k7z:
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure

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