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- ChemComp-R39: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morph... -

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Basic information

EntryDatabase: PDB chemical components / ID: R39
NameName: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
Synonyms: 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morpholinoethoxy)phenyl)urea

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Chemical information

Composition
Formula: C27H35N5O3 / Number of atoms: 70 / Formula weight: 477.599 / Formal charge: 0
Others

3hv6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R39 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HV6
History
Create componentJun 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / Nikkaji / 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 10.04O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc4ccc(OCCN3CCOCC3)cc4
CACTVS 3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)cc3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)OCCN4CCOCC4

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)cc3)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)OCCN4CCOCC4

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InChI

InChI 1.03InChI=1S/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)

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InChIKey

InChI 1.03FRZNJFWQVYAVCE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
OpenEye OEToolkits 1.5.03-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-1-[4-(2-morpholin-4-ylethoxy)phenyl]urea

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PDB entries

Showing all 1 items

PDB-3hv6:
Human p38 MAP Kinase in Complex with RL39

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