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- ChemComp-6K5: [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6K5
NameName: [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol

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Chemical information

Composition
Formula: C18H21ClF3N7O2 / Number of atoms: 52 / Formula weight: 459.853 / Formal charge: 0
Others

5jhb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6K5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JHB
History
Create componentApr 21, 2016
Initial releaseMar 15, 2017
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 12.01FC(c1c(cnc(c1)N)c2nc(nc(n2)N3CC(C3)(CCl)CO)N4CCOCC4)(F)F
CACTVS 3.385Nc1cc(c(cn1)c2nc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 2.0.4c1c(c(cnc1N)c2nc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Nc1cc(c(cn1)c2nc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 2.0.4c1c(c(cnc1N)c2nc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H21ClF3N7O2/c19-7-17(10-30)8-29(9-17)16-26-14(25-15(27-16)28-1-3-31-4-2-28)11-6-24-13(23)5-12(11)18(20,21)22/h5-6,30H,1-4,7-10H2,(H2,23,24)

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InChIKey

InChI 1.03LKZNXFAHMCIKNB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
OpenEye OEToolkits 2.0.4[1-[4-[6-azanyl-4-(trifluoromethyl)pyridin-3-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(chloromethyl)azetidin-3-yl]methanol

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PDB entries

Showing all 1 items

PDB-5jhb:
Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin3

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