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- ChemComp-4JZ: 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4JZ
NameName: 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea

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Chemical information

Composition
Formula: C24H27N7O2 / Number of atoms: 60 / Formula weight: 445.517 / Formal charge: 0
Others

3fzt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4JZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FZT
History
Create componentFeb 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

ACDLabs 10.04O=C(\N=C2/C=C(NN2c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)COc4cccnc4
CACTVS 3.341Cc1ccc(cc1)N2NC(=CC2=NC(=O)Nc3[nH]nc(COc4cccnc4)c3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)N2C(=NC(=O)Nc3cc(n[nH]3)COc4cccnc4)C=C(N2)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)N2NC(=CC2=NC(=O)Nc3[nH]nc(COc4cccnc4)c3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)N2C(=NC(=O)Nc3cc(n[nH]3)COc4cccnc4)C=C(N2)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C24H27N7O2/c1-16-7-9-18(10-8-16)31-22(13-20(30-31)24(2,3)4)27-23(32)26-21-12-17(28-29-21)15-33-19-6-5-11-25-14-19/h5-14,30H,15H2,1-4H3,(H2,26,28,29,32)/b27-22+

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InChIKey

InChI 1.03OGYYVRWSDKOCHJ-HPNDGRJYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(3E)-5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea
OpenEye OEToolkits 1.5.01-[5-tert-butyl-2-(4-methylphenyl)-1H-pyrazol-3-ylidene]-3-[5-(pyridin-3-yloxymethyl)-2H-pyrazol-3-yl]urea

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PDB entries

Showing all 1 items

PDB-3fzt:
Crystal structure of PYK2 complexed with PF-4618433

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