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- ChemComp-W38: 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-im... -

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Basic information

EntryDatabase: PDB chemical components / ID: W38
NameName: 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine

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Chemical information

Composition
Formula: C21H26F3N5O2 / Number of atoms: 57 / Formula weight: 437.459 / Formal charge: 0
Others

8our

Type: non-polymer / PDB classification: HETAIN / Three letter code: W38 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OUR
History
Create componentApr 26, 2023
Initial releaseJul 26, 2023
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 3.385CC(C)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5
OpenEye OEToolkits 2.0.7CC(C)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5
OpenEye OEToolkits 2.0.7CC(C)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F

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InChI

InChI 1.06InChI=1S/C21H26F3N5O2/c1-13(2)18-27-15(14-7-16(17(25)26-8-14)31-21(22,23)24)9-29(18)20-10-19(11-20,12-20)28-3-5-30-6-4-28/h7-9,13H,3-6,10-12H2,1-2H3,(H2,25,26)/t19-,20+

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InChIKey

InChI 1.06SQLZBMRCYZHGQH-BGYRXZFFSA-N

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PDB entries

Showing all 1 items

PDB-8our:
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16

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