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- ChemComp-5XV: ~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5XV
NameName: ~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide

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Chemical information

Composition
Formula: C16H15F3N6O2 / Number of atoms: 42 / Formula weight: 380.325 / Formal charge: 0
Others

5fi4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5XV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FI4
History
Create componentDec 28, 2015
Initial releaseFeb 3, 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

CACTVS 3.385C[CH](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F
OpenEye OEToolkits 2.0.4CC(C(F)(F)F)Oc1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N

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SMILES CANONICAL

CACTVS 3.385C[C@H](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F
OpenEye OEToolkits 2.0.4C[C@@H](C(F)(F)F)Oc1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N

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InChI

InChI 1.03InChI=1S/C16H15F3N6O2/c1-8(16(17,18)19)27-15-14(20)21-5-11(23-15)10-3-4-13-24-12(22-9(2)26)7-25(13)6-10/h3-8H,1-2H3,(H2,20,21)(H,22,26)/t8-/m0/s1

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InChIKey

InChI 1.03ADLJEZREHNJMCU-QMMMGPOBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5fi4:
Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model

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