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- ChemComp-MMH: N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene... -

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Basic information

EntryDatabase: PDB chemical components / ID: MMH
NameName: N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide
Synonyms: (E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hydrazinyl)-3-methyl-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C21H22N6O3 / Number of atoms: 52 / Formula weight: 406.438 / Formal charge: 0
Others

3fdn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MMH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FDN
History
Create componentDec 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04O=C(Nc1cccc(c1)NC(=O)c3c(nnc3N/N=C/c2ccc(OC)cc2)C)C
CACTVS 3.341COc1ccc(cc1)C=NNc2[nH]nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3
OpenEye OEToolkits 1.5.0Cc1c(c([nH]n1)NN=Cc2ccc(cc2)OC)C(=O)Nc3cccc(c3)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)/C=N/Nc2[nH]nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3
OpenEye OEToolkits 1.5.0Cc1c(c([nH]n1)N/N=C/c2ccc(cc2)OC)C(=O)Nc3cccc(c3)NC(=O)C

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InChI

InChI 1.03InChI=1S/C21H22N6O3/c1-13-19(21(29)24-17-6-4-5-16(11-17)23-14(2)28)20(27-25-13)26-22-12-15-7-9-18(30-3)10-8-15/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,25,26,27)/b22-12+

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InChIKey

InChI 1.03NIZPETVEBKMXKW-WSDLNYQXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.5.0N-(3-acetamidophenyl)-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-2H-pyrazole-4-carboxamide

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PDB entries

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PDB-3fdn:
Structure-based drug design of novel Aurora kinase A inhibitors: Structure basis for potency and specificity

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