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- ChemComp-L09: N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: L09
NameName: N-(3-tert-butyl-1H-pyrazol-5-yl)-N'-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea

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Chemical information

Composition
Formula: C20H22ClN5O2 / Number of atoms: 50 / Formula weight: 399.874 / Formal charge: 0
Others

1wbn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L09 / Model coordinates PDB-ID: 1WBN
History
Create componentNov 4, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(nn1)C(C)(C)C)Nc2cc(c(Cl)cc2)COc3cccnc3
CACTVS 3.341CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(c(c2)COc3cccnc3)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(c(c2)COc3cccnc3)Cl

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InChI

InChI 1.03InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)

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InChIKey

InChI 1.03NTMADESEDXKNFZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3-tert-butyl-1H-pyrazol-5-yl)-3-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea
OpenEye OEToolkits 1.5.01-(5-tert-butyl-2H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea

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PDB entries

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PDB-1wbn:
fragment based p38 inhibitors

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