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- ChemComp-1LF: 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluorome... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1LF
NameName: 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide

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Chemical information

Composition
Formula: C19H23F3N6O / Number of atoms: 52 / Formula weight: 408.421 / Formal charge: 0
Others

4jnc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1LF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JNC
History
Create componentMar 19, 2013
Initial releaseJun 5, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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 12.01FC(F)(F)c1ccccc1CNC(=O)C3CCN(c2nc(nc(n2)C)NC)CC3
CACTVS 3.370CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F
OpenEye OEToolkits 1.7.6Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC

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SMILES CANONICAL

CACTVS 3.370CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F
OpenEye OEToolkits 1.7.6Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC

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InChI

InChI 1.03InChI=1S/C19H23F3N6O/c1-12-25-17(23-2)27-18(26-12)28-9-7-13(8-10-28)16(29)24-11-14-5-3-4-6-15(14)19(20,21)22/h3-6,13H,7-11H2,1-2H3,(H,24,29)(H,23,25,26,27)

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InChIKey

InChI 1.03BUWQYHYHSQTERY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide
OpenEye OEToolkits 1.7.61-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4jnc:
Soluble Epoxide Hydrolase complexed with a carboxamide inhibitor

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