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- ChemComp-E46: N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]... -

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Basic information

EntryDatabase: PDB chemical components / ID: E46
NameName: N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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Chemical information

Composition
Formula: C18H19F3N6O / Number of atoms: 47 / Formula weight: 392.378 / Formal charge: 0
Others

4a7c

Type: non-polymer / PDB classification: HETAIN / Three letter code: E46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A7C
History
Create componentNov 12, 2011
Modify nameNov 15, 2011
Other modificationNov 15, 2011
Modify descriptorSep 5, 2014
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(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23)NCC4CCNCC4
CACTVS 3.385FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23
OpenEye OEToolkits 1.9.2c1cc(cc(c1)OC(F)(F)F)n2c3c(ccc(n3)NCC4CCNCC4)nn2

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23
OpenEye OEToolkits 1.9.2c1cc(cc(c1)OC(F)(F)F)n2c3c(ccc(n3)NCC4CCNCC4)nn2

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InChI

InChI 1.03InChI=1S/C18H19F3N6O/c19-18(20,21)28-14-3-1-2-13(10-14)27-17-15(25-26-27)4-5-16(24-17)23-11-12-6-8-22-9-7-12/h1-5,10,12,22H,6-9,11H2,(H,23,24)

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InChIKey

InChI 1.03OZAALIWIRMBCOR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethoxy)phenyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits 1.9.2N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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PDB entries

Showing all 1 items

PDB-4a7c:
Crystal structure of PIM1 kinase with ETP46546

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