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- ChemComp-2NR: 7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2NR
NameName: 7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

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Chemical information

Composition
Formula: C23H21FN2O5 / Number of atoms: 52 / Formula weight: 424.422 / Formal charge: 0
Others

4nw5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2NR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NW5
History
Create componentDec 10, 2013
Initial releaseFeb 19, 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 12.01Fc4cccc(OC)c4c1cccc2nc(oc12)Nc3cc(OC)c(OC)c(OC)c3
CACTVS 3.385COc1cc(Nc2oc3c(cccc3c4c(F)cccc4OC)n2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cccc(c1c2cccc3c2oc(n3)Nc4cc(c(c(c4)OC)OC)OC)F

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SMILES CANONICAL

CACTVS 3.385COc1cc(Nc2oc3c(cccc3c4c(F)cccc4OC)n2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cccc(c1c2cccc3c2oc(n3)Nc4cc(c(c(c4)OC)OC)OC)F

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InChI

InChI 1.03InChI=1S/C23H21FN2O5/c1-27-17-10-6-8-15(24)20(17)14-7-5-9-16-21(14)31-23(26-16)25-13-11-18(28-2)22(30-4)19(12-13)29-3/h5-12H,1-4H3,(H,25,26)

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InChIKey

InChI 1.03ZDYXRELDNKSUBF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
OpenEye OEToolkits 1.7.67-(2-fluoranyl-6-methoxy-phenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

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PDB entries

Showing all 1 items

PDB-4nw5:
Rsk2 N-terminal kinase in complex with 2-amino-7-substituted benzoxazole compound 8

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