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- ChemComp-2XQ: 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofura... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2XQ
NameName: 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

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Chemical information

Composition
Formula: C25H23F3N2O3 / Number of atoms: 56 / Formula weight: 456.457 / Formal charge: 0
Others

4cav

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2XQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CAV
History
Create componentOct 9, 2013
Modify descriptorSep 5, 2014
Initial releaseSep 17, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01Fc4ccc(OCc3oc2cccc(OCCCNCc1cccnc1)c2c3C)c(F)c4F
CACTVS 3.385Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13
OpenEye OEToolkits 1.9.2Cc1c(oc2c1c(ccc2)OCCCNCc3cccnc3)COc4ccc(c(c4F)F)F

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SMILES CANONICAL

CACTVS 3.385Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13
OpenEye OEToolkits 1.9.2Cc1c(oc2c1c(ccc2)OCCCNCc3cccnc3)COc4ccc(c(c4F)F)F

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InChI

InChI 1.03InChI=1S/C25H23F3N2O3/c1-16-22(15-32-21-9-8-18(26)24(27)25(21)28)33-20-7-2-6-19(23(16)20)31-12-4-11-30-14-17-5-3-10-29-13-17/h2-3,5-10,13,30H,4,11-12,14-15H2,1H3

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InChIKey

InChI 1.03FKIAZUIISXQFHC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-({3-methyl-2-[(2,3,4-trifluorophenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(pyridin-3-ylmethyl)propan-1-amine
OpenEye OEToolkits 1.9.23-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

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PDB entries

Showing all 2 items

PDB-4cav:
Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a benzofuran ligand R0-09-4879

PDB-4qbj:
Crystal structure of N-myristoyl transferase from Aspergillus fumigatus complexed with a synthetic inhibitor

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