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- ChemComp-9FS: 5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9FS
NameName: 5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine

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Chemical information

Composition
Formula: C20H24F3N5O / Number of atoms: 53 / Formula weight: 407.433 / Formal charge: 0
Others

5vo1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9FS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VO1
History
Create componentMay 8, 2017
Initial releaseOct 4, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / SureChEMBL / ZINC / 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)C3C4C3CN(C4)C5COC5)N
CACTVS 3.385CC(C)n1nc(cc1C2[CH]3CN(C[CH]23)C4COC4)c5cnc(N)c(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3C4C3CN(C4)C5COC5

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SMILES CANONICAL

CACTVS 3.385CC(C)n1nc(cc1C2[C@H]3CN(C[C@@H]23)C4COC4)c5cnc(N)c(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C)n1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3[C@H]4[C@@H]3CN(C4)C5COC5

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InChI

InChI 1.03InChI=1S/C20H24F3N5O/c1-10(2)28-17(18-13-6-27(7-14(13)18)12-8-29-9-12)4-16(26-28)11-3-15(20(21,22)23)19(24)25-5-11/h3-5,10,12-14,18H,6-9H2,1-2H3,(H2,24,25)/t13-,14+,18+

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InChIKey

InChI 1.03POFXJLUVZXIDTP-UOIKSKOESA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
OpenEye OEToolkits 2.0.65-[5-[(1~{S},5~{R})-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-yl-pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-5vo1:
DLK in complex with compound 10 (5-(1-isopropyl-5-(3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine)

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