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- ChemComp-4F6: 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4F6
NameName: 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile

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Chemical information

Composition
Formula: C23H18FN5O / Number of atoms: 48 / Formula weight: 399.42 / Formal charge: 0
Others

4yps

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4F6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YPS
History
Create componentMar 16, 2015
Initial releaseJun 3, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01c5(cc(C4N(c3ccc1n(c(cn1)c2ccc(cc2)C#N)n3)CCOC4)ccc5)F
CACTVS 3.385Fc1cccc(c1)[CH]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)C2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(c1)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N

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InChI

InChI 1.03InChI=1S/C23H18FN5O/c24-19-3-1-2-18(12-19)21-15-30-11-10-28(21)23-9-8-22-26-14-20(29(22)27-23)17-6-4-16(13-25)5-7-17/h1-9,12,14,21H,10-11,15H2/t21-/m0/s1

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InChIKey

InChI 1.03OGLFUDJJJDTBFS-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile
OpenEye OEToolkits 1.9.24-[6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4yps:
(R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: a New Class of Potent and Selective Pan-TRK Inhibitors

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