Chemical Components in the PDB

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1LF : Summary

Code

1LF

One-letter code

X

Molecule name

1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide
OpenEye OEToolkits 1.7.6 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

Formula

C19 H23 F3 N6 O

Formal charge

0

Molecular weight

408.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccccc1CNC(=O)C3CCN(c2nc(nc(n2)C)NC)CC3
SMILES CACTVS 3.370 CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC
Canonical SMILES CACTVS 3.370 CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC

IUPAC InChI

InChI=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)

IUPAC InChI key

BUWQYHYHSQTERY-UHFFFAOYSA-N
1LF

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-19

Last modified at

2013-05-31

Status

Released

Obsoleted

Not Assigned