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- ChemComp-9FV: 5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9FV
NameName: 5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine

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Chemical information

Composition
Formula: C20H26F3N5O / Number of atoms: 55 / Formula weight: 409.449 / Formal charge: 0
Others

5vo2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9FV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VO2
History
Create componentMay 8, 2017
Initial releaseOct 4, 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 12.01c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3CCN(CC3)C4COC4)N
CACTVS 3.385CC(C)n1nc(cc1C2CCN(CC2)C3COC3)c4cnc(N)c(c4)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3CCN(CC3)C4COC4

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SMILES CANONICAL

CACTVS 3.385CC(C)n1nc(cc1C2CCN(CC2)C3COC3)c4cnc(N)c(c4)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3CCN(CC3)C4COC4

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InChI

InChI 1.03InChI=1S/C20H26F3N5O/c1-12(2)28-18(13-3-5-27(6-4-13)15-10-29-11-15)8-17(26-28)14-7-16(20(21,22)23)19(24)25-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,24,25)

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InChIKey

InChI 1.03TWYUPZIQFNEHLH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
OpenEye OEToolkits 2.0.65-[5-[1-(oxetan-3-yl)piperidin-4-yl]-1-propan-2-yl-pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-5vo2:
DLK in complex with inhibitor 5-(1-isopropyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine (compound 7)

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