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- ChemComp-Z85: 1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-butyl-1-(4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z85
NameName: 1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
Synonyms: 1-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea

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Chemical information

Composition
Formula: C27H31N5O2S / Number of atoms: 66 / Formula weight: 489.632 / Formal charge: 0
Others

3lfd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LFD
History
Create componentJan 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / 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)Nc3scc(CCOCc4ccccc4)n3)C(C)(C)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4ccccc4

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SMILES CANONICAL

CACTVS 3.352Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccccc4)n3)C(C)(C)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4ccccc4

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InChI

InChI 1.03InChI=1S/C27H31N5O2S/c1-19-10-12-22(13-11-19)32-24(16-23(31-32)27(2,3)4)29-25(33)30-26-28-21(18-35-26)14-15-34-17-20-8-6-5-7-9-20/h5-13,16,18H,14-15,17H2,1-4H3,(H2,28,29,30,33)

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InChIKey

InChI 1.03MZGQVTBIULKWER-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3lfd:
Human p38 MAP Kinase in Complex with RL113

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