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- ChemComp-UTH: 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8... -

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Basic information

EntryDatabase: PDB chemical components / ID: UTH
NameName: 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C24H24N4O3 / Number of atoms: 55 / Formula weight: 416.472 / Formal charge: 0
Others

4bw2

Type: non-polymer / PDB classification: HETAIN / Three letter code: UTH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BW2
History
Create componentJun 29, 2013
Initial releaseSep 11, 2013
Modify descriptorSep 5, 2014
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 12.01O=C(O)c4c(Nc1ccccc1C(C)(C)C)c3c(nc(c2c(onc2C)C)cc3)nc4
CACTVS 3.385Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3n2)C(O)=O
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccc3c(c(cnc3n2)C(=O)O)Nc4ccccc4C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3n2)C(O)=O
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccc3c(c(cnc3n2)C(=O)O)Nc4ccccc4C(C)(C)C

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InChI

InChI 1.03InChI=1S/C24H24N4O3/c1-13-20(14(2)31-28-13)19-11-10-15-21(16(23(29)30)12-25-22(15)27-19)26-18-9-7-6-8-17(18)24(3,4)5/h6-12H,1-5H3,(H,29,30)(H,25,26,27)

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InChIKey

InChI 1.03PTXRSHPWCLHNBN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid
OpenEye OEToolkits 1.9.24-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4bw2:
The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand

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