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- ChemComp-BMU: 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA -

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Basic information

EntryDatabase: PDB chemical components / ID: BMU
NameName: 1-(5-tert-butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea

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Chemical information

Composition
Formula: C15H19ClN4O / Number of atoms: 40 / Formula weight: 306.791 / Formal charge: 0
Others

1kv1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BMU / Model coordinates PDB-ID: 1KV1
History
Create componentFeb 1, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / 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

ACDLabs 10.04O=C(Nc1cc(nn1C)C(C)(C)C)Nc2ccc(Cl)cc2
CACTVS 3.341Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.341Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Cl

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InChI

InChI 1.03InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)

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InChIKey

InChI 1.03FWIJKWMXNHRSRO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
OpenEye OEToolkits 1.5.03-(5-tert-butyl-2-methyl-pyrazol-3-yl)-1-(4-chlorophenyl)urea

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PDB entries

Showing all 6 items

PDB-1kv1:
p38 MAP Kinase in Complex with Inhibitor 1

PDB-3o8p:
Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding

PDB-3o8t:
Conformational plasticity of p38 MAP kinase DFG-motif mutants in response to inhibitor binding

PDB-3o8u:
Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding

PDB-3obj:
Conformational plasticity of p38 MAP kinase DFG mutants in response to inhibitor binding

PDB-3oc1:
Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding

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