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- ChemComp-FYH: 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: FYH
NameName: 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide

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Chemical information

Composition
Formula: C19H19F3N2O3 / Number of atoms: 46 / Formula weight: 380.361 / Formal charge: 0
Others

6hd6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FYH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HD6
History
Create componentAug 17, 2018
Initial releaseSep 12, 2018
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

CACTVS 3.385FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)Nc2ccc(cc2)OC(F)(F)F)CN3CCOCC3

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)Nc2ccc(cc2)OC(F)(F)F)CN3CCOCC3

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InChI

InChI 1.03InChI=1S/C19H19F3N2O3/c20-19(21,22)27-17-6-4-16(5-7-17)23-18(25)15-3-1-2-14(12-15)13-24-8-10-26-11-9-24/h1-7,12H,8-11,13H2,(H,23,25)

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InChIKey

InChI 1.03MYWULUKAXYAFSH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-6hd6:
ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571)

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