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- ChemComp-SR8: 1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA -

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Basic information

EntryDatabase: PDB chemical components / ID: SR8
NameName: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea

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Chemical information

Composition
Formula: C19H20N4O3 / Number of atoms: 46 / Formula weight: 352.387 / Formal charge: 0
Others

5ar7

Type: non-polymer / PDB classification: HETAIN / Three letter code: SR8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AR7
History
Create componentSep 24, 2015
Other modificationOct 8, 2015
Initial releaseOct 21, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385CC(C)(C)c1onc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)Oc3ccncc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1onc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)Oc3ccncc3

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InChI

InChI 1.03InChI=1S/C19H20N4O3/c1-19(2,3)16-12-17(23-26-16)22-18(24)21-13-4-6-14(7-5-13)25-15-8-10-20-11-9-15/h4-12H,1-3H3,(H2,21,22,23,24)

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InChIKey

InChI 1.03XKNAGLMNQADBQE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.61-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-pyridin-4-yloxyphenyl)urea

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PDB entries

Showing all 1 items

PDB-5ar7:
RIP2 Kinase Catalytic Domain (1 - 310) complex with Biaryl Urea

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