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- ChemComp-DG7: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: DG7
NameName: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
Synonyms: 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-3-ylmethoxy)ethyl)thiazol-2-yl)urea

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Chemical information

Composition
Formula: C26H30N6O2S / Number of atoms: 65 / Formula weight: 490.62 / Formal charge: 0
Others

3pg3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DG7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PG3
History
Create componentNov 1, 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

ACDLabs 12.01O=C(Nc1nc(cs1)CCOCc2cccnc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4cccnc4

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4cccnc4

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InChI

InChI 1.03InChI=1S/C26H30N6O2S/c1-18-7-9-21(10-8-18)32-23(14-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-13-34-16-19-6-5-12-27-15-19/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H2,28,29,30,33)

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InChIKey

InChI 1.03FNKUETGWXHXSHJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
OpenEye OEToolkits 1.7.01-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea

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PDB entries

Showing all 1 items

PDB-3pg3:
Human p38 MAP Kinase in Complex with RL182

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