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- ChemComp-3J1: 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazoli... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3J1
NameName: 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one

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Chemical information

Composition
Formula: C19H16N4O2 / Number of atoms: 41 / Formula weight: 332.356 / Formal charge: 0
Others

4w5s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3J1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W5S
History
Create componentAug 21, 2014
Modify descriptorSep 5, 2014
Initial releaseMay 13, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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=C1c4cccc(c4N=C(N1)c3ccc(c2cn(nc2)C)cc3)CO
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc4C(=O)N3
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO

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InChI

InChI 1.03InChI=1S/C19H16N4O2/c1-23-10-15(9-20-23)12-5-7-13(8-6-12)18-21-17-14(11-24)3-2-4-16(17)19(25)22-18/h2-10,24H,11H2,1H3,(H,21,22,25)

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InChIKey

InChI 1.03QFGWEEXXBWEZBP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
OpenEye OEToolkits 1.9.28-(hydroxymethyl)-2-[4-(1-methylpyrazol-4-yl)phenyl]-3H-quinazolin-4-one

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PDB-4w5s:
Tankyrase in complex with compound

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