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- ChemComp-VZJ: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: VZJ
NameName: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide

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Chemical information

Composition
Formula: C21H21N7O3 / Number of atoms: 52 / Formula weight: 419.437 / Formal charge: 0
Others

7k7o

Type: non-polymer / PDB classification: HETAIN / Three letter code: VZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K7O
History
Create componentSep 24, 2020
Initial releaseAug 4, 2021
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 12.01COc3c(Nc2c(nnc(NC(C1CC1)=O)c2)C(NC)=O)cccc3c4ncccn4
CACTVS 3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c3OC)c4ncccn4
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncccn4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c3OC)c4ncccn4
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncccn4

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InChI

InChI 1.03InChI=1S/C21H21N7O3/c1-22-21(30)17-15(11-16(27-28-17)26-20(29)12-7-8-12)25-14-6-3-5-13(18(14)31-2)19-23-9-4-10-24-19/h3-6,9-12H,7-8H2,1-2H3,(H,22,30)(H2,25,26,27,29)

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InChIKey

InChI 1.03XPHMHCUYKWFASJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
OpenEye OEToolkits 2.0.76-(cyclopropylcarbonylamino)-4-[(2-methoxy-3-pyrimidin-2-yl-phenyl)amino]-~{N}-methyl-pyridazine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7k7o:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide

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