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- ChemComp-VZG: 6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: VZG
NameName: 6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide

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Chemical information

Composition
Formula: C24H26N8O4 / Number of atoms: 62 / Formula weight: 490.514 / Formal charge: 0
Others

7k7q

Type: non-polymer / PDB classification: HETAIN / Three letter code: VZG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K7Q
History
Create componentSep 24, 2020
Initial releaseAug 4, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01C(c2c(cc(NC(C1CC1)=O)nn2)Nc3c(c(ccc3)c4ccc(nn4)C(=O)N(C)C)OC)(NC)=O
CACTVS 3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ccc(nn4)C(=O)N(C)C)c3OC
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ccc(nn4)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ccc(nn4)C(=O)N(C)C)c3OC
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ccc(nn4)C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C24H26N8O4/c1-25-23(34)20-18(12-19(30-31-20)27-22(33)13-8-9-13)26-16-7-5-6-14(21(16)36-4)15-10-11-17(29-28-15)24(35)32(2)3/h5-7,10-13H,8-9H2,1-4H3,(H,25,34)(H2,26,27,30,33)

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InChIKey

InChI 1.03YRGAWFHWYYVABX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide
OpenEye OEToolkits 2.0.76-(cyclopropylcarbonylamino)-4-[[3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxy-phenyl]amino]-~{N}-methyl-pyridazine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7k7q:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide

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