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- ChemComp-X8I: 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: X8I
NameName: 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

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Chemical information

Composition
Formula: C17H13N3O2 / Number of atoms: 35 / Formula weight: 291.304 / Formal charge: 0
Others

2x8i

Type: non-polymer / PDB classification: HETAIN / Three letter code: X8I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X8I
History
Create componentMar 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 10.04O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)cc4
CACTVS 3.352CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O)c4
OpenEye OEToolkits 1.6.1CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O

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SMILES CANONICAL

CACTVS 3.352CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O)c4
OpenEye OEToolkits 1.6.1CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O

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InChI

InChI 1.03InChI=1S/C17H13N3O2/c1-10-7-16-18-19-17(22)20(16)15-6-5-12(9-14(10)15)11-3-2-4-13(21)8-11/h2-9,21H,1H3,(H,19,22)

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InChIKey

InChI 1.03UWWPFTOELGGCIL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
OpenEye OEToolkits 1.6.17-(3-hydroxyphenyl)-5-methyl-2H-[1,2,4]triazolo[4,5-a]quinolin-1-one

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PDB entries

Showing all 1 items

PDB-2x8i:
Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration

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