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- ChemComp-6EB: 8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6EB
NameName: 8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol

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Chemical information

Composition
Formula: C15H14F3N5O2 / Number of atoms: 39 / Formula weight: 353.299 / Formal charge: 0
Others

5ivf

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IVF
History
Create componentMar 22, 2016
Initial releaseJul 27, 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 12.01c3(OCCCC(F)(F)F)nc(O)c2c(c(c1ncn(C)c1)ncc2)n3
CACTVS 3.385Cn1cnc(c1)c2nccc3c(O)nc(OCCCC(F)(F)F)nc23
OpenEye OEToolkits 2.0.4Cn1cc(nc1)c2c3c(ccn2)c(nc(n3)OCCCC(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385Cn1cnc(c1)c2nccc3c(O)nc(OCCCC(F)(F)F)nc23
OpenEye OEToolkits 2.0.4Cn1cc(nc1)c2c3c(ccn2)c(nc(n3)OCCCC(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C15H14F3N5O2/c1-23-7-10(20-8-23)12-11-9(3-5-19-12)13(24)22-14(21-11)25-6-2-4-15(16,17)18/h3,5,7-8H,2,4,6H2,1H3,(H,21,22,24)

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InChIKey

InChI 1.03GVIVKUKLHYWHES-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol
OpenEye OEToolkits 2.0.48-(1-methylimidazol-4-yl)-2-[4,4,4-tris(fluoranyl)butoxy]pyrido[3,4-d]pyrimidin-4-ol

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PDB entries

Showing all 1 items

PDB-5ivf:
Linked KDM5A Jmj Domain Bound to the Inhibitor N10 8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol

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