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- ChemComp-1AU: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AU
NameName: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
Synonyms: 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-naphthalen-1-yl-urea

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Chemical information

Composition
Formula: C24H25N5O / Number of atoms: 55 / Formula weight: 399.488 / Formal charge: 0
Others

3f3t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1AU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F3T
History
Create componentNov 5, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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(Nc2c1ccccc1ccc2)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C
CACTVS 3.341CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4cccc(N)c4
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4cccc(N)c4
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3cccc4c3cccc4

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InChI

InChI 1.03InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)

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InChIKey

InChI 1.03HJWMLCDGRWWLAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
OpenEye OEToolkits 1.5.03-[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]-1-naphthalen-1-yl-urea

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PDB entries

Showing all 2 items

PDB-3f3t:
Kinase domain of cSrc in complex with inhibitor RL38 (Type III)

PDB-3hv7:
Human p38 MAP Kinase in Complex with RL38

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