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- ChemComp-5T2: 2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 5T2
NameName: 2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide

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Chemical information

Composition
Formula: C20H16F3N3O / Number of atoms: 43 / Formula weight: 371.356 / Formal charge: 0
Others

5ew3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5T2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EW3
History
Create componentNov 25, 2015
Initial releaseDec 16, 2015
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)c1cccc(NC(=O)c2ccccc2NCc3ccncc3)c1
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C(=O)Nc2cccc(c2)C(F)(F)F)NCc3ccncc3

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cccc(NC(=O)c2ccccc2NCc3ccncc3)c1
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C(=O)Nc2cccc(c2)C(F)(F)F)NCc3ccncc3

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InChI

InChI 1.03InChI=1S/C20H16F3N3O/c21-20(22,23)15-4-3-5-16(12-15)26-19(27)17-6-1-2-7-18(17)25-13-14-8-10-24-11-9-14/h1-12,25H,13H2,(H,26,27)

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InChIKey

InChI 1.03BLAFVGLBBOPRLP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.42-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-5ew3:
Human Vascular Endothelial Growth Factor Receptor 2 (KDR) Kinase Domain in complex with AAL993

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