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- ChemComp-TQ1: 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUI... -

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Basic information

EntryDatabase: PDB chemical components / ID: TQ1
NameName: 5-(hydroxymethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-A]quinolin-1-one

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Chemical information

Composition
Formula: C15H12N4O2 / Number of atoms: 33 / Formula weight: 280.281 / Formal charge: 0
Others

2yer

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TQ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YER
History
Create componentMar 30, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C1N2c4c(C(=CC2=NN1)CO)ccc(c3cccn3)c4
CACTVS 3.370OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4
OpenEye OEToolkits 1.7.0c1cc([nH]c1)c2ccc3c(c2)N4C(=NNC4=O)C=C3CO

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SMILES CANONICAL

CACTVS 3.370OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4
OpenEye OEToolkits 1.7.0c1cc([nH]c1)c2ccc3c(c2)N4C(=NNC4=O)C=C3CO

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InChI

InChI 1.03InChI=1S/C15H12N4O2/c20-8-10-7-14-17-18-15(21)19(14)13-6-9(3-4-11(10)13)12-2-1-5-16-12/h1-7,16,20H,8H2,(H,18,21)

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InChIKey

InChI 1.03FEKDFTQZRBQDGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(hydroxymethyl)-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
OpenEye OEToolkits 1.7.05-(hydroxymethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

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PDB entries

Showing all 1 items

PDB-2yer:
Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors

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