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- ChemComp-J4M: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: J4M
NameName: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine

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Chemical information

Composition
Formula: C18H16F2N6 / Number of atoms: 42 / Formula weight: 354.357 / Formal charge: 0
Others

6edl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J4M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EDL
History
Create componentAug 10, 2018
Initial releaseMay 1, 2019
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 12.01c4(NC(c1ccc(cc1F)F)C)ccc2n(c(cn2)c3cc(C)nn3)n4
CACTVS 3.385C[CH](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)c2cnc3n2nc(cc3)NC(C)c4ccc(cc4F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)c2cnc3n2nc(cc3)N[C@@H](C)c4ccc(cc4F)F

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InChI

InChI 1.03InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1

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InChIKey

InChI 1.03SMKJDFHRUWJNRS-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
OpenEye OEToolkits 2.0.6~{N}-[(1~{S})-1-[2,4-bis(fluoranyl)phenyl]ethyl]-3-(5-methyl-1~{H}-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine

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PDB entries

Showing all 1 items

PDB-6edl:
hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine

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