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- ChemComp-GZA: 2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: GZA
NameName: 2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C17H13N5O2 / Number of atoms: 37 / Formula weight: 319.317 / Formal charge: 0
Others

5fun

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GZA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FUN
History
Create componentJan 28, 2016
Initial releaseApr 13, 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

ACDLabs 12.01C(c1ccccc1)n2cc(cn2)OC=4NC(c3ccncc3N=4)=O
CACTVS 3.385O=C1NC(=Nc2cnccc12)Oc3cnn(Cc4ccccc4)c3
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2cc(cn2)OC3=Nc4cnccc4C(=O)N3

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=Nc2cnccc12)Oc3cnn(Cc4ccccc4)c3
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2cc(cn2)OC3=Nc4cnccc4C(=O)N3

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InChI

InChI 1.03InChI=1S/C17H13N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,23)

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InChIKey

InChI 1.03ZTYRLXUTLYBVHH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.7.62-[1-(phenylmethyl)pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-5fun:
Crystal structure of human JARID1B in complex with GSK467

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