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- ChemComp-9B6: 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9B6
NameName: 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one

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Chemical information

Composition
Formula: C22H16F3N5O4 / Number of atoms: 50 / Formula weight: 471.389 / Formal charge: 0
Others

4bw4

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9B6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BW4
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 12.01FC(F)(F)Oc1ccccc1N4C(=O)Nc3cnc2cc(c(nc2c34)OC)c5c(onc5C)C
CACTVS 3.385COc1nc2c(cc1c3c(C)onc3C)ncc4NC(=O)N(c5ccccc5OC(F)(F)F)c24
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc3c(c4c(cn3)NC(=O)N4c5ccccc5OC(F)(F)F)nc2OC

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SMILES CANONICAL

CACTVS 3.385COc1nc2c(cc1c3c(C)onc3C)ncc4NC(=O)N(c5ccccc5OC(F)(F)F)c24
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc3c(c4c(cn3)NC(=O)N4c5ccccc5OC(F)(F)F)nc2OC

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InChI

InChI 1.03InChI=1S/C22H16F3N5O4/c1-10-17(11(2)34-29-10)12-8-13-18(28-20(12)32-3)19-14(9-26-13)27-21(31)30(19)15-6-4-5-7-16(15)33-22(23,24)25/h4-9H,1-3H3,(H,27,31)

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InChIKey

InChI 1.03RNXZKJNNYCWPJH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[2-(trifluoromethoxy)phenyl]-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
OpenEye OEToolkits 1.9.27-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[2-(trifluoromethyloxy)phenyl]-3H-imidazo[4,5-c][1,5]naphthyridin-2-one

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PDB entries

Showing all 1 items

PDB-4bw4:
The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand

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