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- ChemComp-Z87: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(1,3-thiazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z87
NameName: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea
Synonyms: 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(thiazol-2-yl)urea

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Chemical information

Composition
Formula: C18H21N5OS / Number of atoms: 46 / Formula weight: 355.457 / Formal charge: 0
Others

3lfb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z87 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LFB
History
Create componentJan 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.352Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3sccn3)C(C)(C)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nccs3

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SMILES CANONICAL

CACTVS 3.352Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3sccn3)C(C)(C)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nccs3

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InChI

InChI 1.03InChI=1S/C18H21N5OS/c1-12-5-7-13(8-6-12)23-15(11-14(22-23)18(2,3)4)20-16(24)21-17-19-9-10-25-17/h5-11H,1-4H3,(H2,19,20,21,24)

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InChIKey

InChI 1.03YHFISDMDEBLKPE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3lfb:
Human p38 MAP Kinase in Complex with RL98

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