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- ChemComp-KZJ: 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: KZJ
NameName: 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

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Chemical information

Composition
Formula: C23H20N8O2 / Number of atoms: 53 / Formula weight: 440.457 / Formal charge: 0
Others

6nsl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NSL
History
Create componentJan 28, 2019
Initial releaseJan 29, 2020
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 12.01N1(C(=O)C(=CC=C1)Nc2cc(c4n(n2)c(C(=O)NC3CC3)cn4)NC)c5ccc(cc5)C#N
CACTVS 3.385CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5
OpenEye OEToolkits 2.0.7CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N

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SMILES CANONICAL

CACTVS 3.385CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5
OpenEye OEToolkits 2.0.7CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N

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InChI

InChI 1.03InChI=1S/C23H20N8O2/c1-25-18-11-20(29-31-19(13-26-21(18)31)22(32)27-15-6-7-15)28-17-3-2-10-30(23(17)33)16-8-4-14(12-24)5-9-16/h2-5,8-11,13,15,25H,6-7H2,1H3,(H,27,32)(H,28,29)

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InChIKey

InChI 1.03LMOIQLXOGZDGRD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
OpenEye OEToolkits 2.0.76-[[1-(4-cyanophenyl)-2-oxidanylidene-pyridin-3-yl]amino]-~{N}-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6nsl:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound-6c AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE

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