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- ChemComp-8AJ: 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8AJ
NameName: 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine
Synonyms: PF-02929366

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Chemical information

Composition
Formula: C20H19ClN4 / Number of atoms: 44 / Formula weight: 350.845 / Formal charge: 0
Others

5ugh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8AJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UGH
History
Create componentJan 16, 2017
Initial releaseMay 17, 2017
Modify formulaJul 5, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / 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 12.01c4c(Cl)cc1c(n3c(cc1c2ccccc2)nnc3CCN(C)C)c4
CACTVS 3.385CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12
OpenEye OEToolkits 2.0.6CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc4)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12
OpenEye OEToolkits 2.0.6CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc4)Cl

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InChI

InChI 1.03InChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3

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InChIKey

InChI 1.03LYLASWLQCMKZAT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine
OpenEye OEToolkits 2.0.62-(7-chloranyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-~{N},~{N}-dimethyl-ethanamine

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PDB entries

Showing all 1 items

PDB-5ugh:
Crystal structure of Mat2a bound to the allosteric inhibitor PF-02929366

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