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- ChemComp-6YN: ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6YN
NameName: ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine

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Chemical information

Composition
Formula: C22H21F2N7 / Number of atoms: 52 / Formula weight: 421.446 / Formal charge: 0
Others

5kzi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6YN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KZI
History
Create componentJul 26, 2016
Initial releaseNov 9, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.385N[CH]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5c(F)cccc5F
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)F)c2ccc3cnc(n3n2)Nc4cnccc4N5CCCC(C5)N)F

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SMILES CANONICAL

CACTVS 3.385N[C@H]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5c(F)cccc5F
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)F)c2ccc3cnc(n3n2)Nc4cnccc4N5CCC[C@@H](C5)N)F

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InChI

InChI 1.03InChI=1S/C22H21F2N7/c23-16-4-1-5-17(24)21(16)18-7-6-15-11-27-22(31(15)29-18)28-19-12-26-9-8-20(19)30-10-2-3-14(25)13-30/h1,4-9,11-12,14H,2-3,10,13,25H2,(H,27,28)/t14-/m0/s1

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InChIKey

InChI 1.03MLPJIYXHHVPOPK-AWEZNQCLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine

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PDB entries

Showing all 1 items

PDB-5kzi:
Crystal structure of human Pim-1 kinase in complex with an imidazopyridazine inhibitor.

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