data_1LF
# 
_chem_comp.id                                    1LF 
_chem_comp.name                                  "1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 F3 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-19 
_chem_comp.pdbx_modified_date                    2013-05-31 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        408.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1LF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4JNC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
1LF N1  N1  N 0 1 N N N -13.956 24.102 -11.965 2.054  -1.544 0.096  N1  1LF 1  
1LF C10 C10 C 0 1 N N N -10.136 26.395 -13.943 -1.131 -0.789 -1.300 C10 1LF 2  
1LF C13 C13 C 0 1 Y N N -16.384 24.206 -11.379 4.020  -0.254 0.699  C13 1LF 3  
1LF C15 C15 C 0 1 Y N N -17.894 24.892 -13.178 6.396  -0.318 0.414  C15 1LF 4  
1LF C17 C17 C 0 1 Y N N -18.771 24.451 -10.959 5.140  1.544  -0.416 C17 1LF 5  
1LF C01 C01 C 0 1 N N N -6.966  30.695 -15.796 -4.640 3.967  0.351  C01 1LF 6  
1LF N01 N01 N 0 1 N N N -8.379  30.836 -15.403 -3.644 2.995  -0.107 N01 1LF 7  
1LF C02 C02 C 0 1 Y N N -9.337  29.962 -15.961 -3.919 1.644  -0.047 C02 1LF 8  
1LF N02 N02 N 0 1 Y N N -9.971  30.285 -17.103 -5.092 1.223  0.422  N02 1LF 9  
1LF C03 C03 C 0 1 Y N N -10.878 29.451 -17.631 -5.357 -0.070 0.480  C03 1LF 10 
1LF C04 C04 C 0 1 N N N -11.587 29.819 -18.913 -6.685 -0.542 1.011  C04 1LF 11 
1LF N03 N03 N 0 1 Y N N -11.151 28.288 -17.018 -4.459 -0.951 0.072  N03 1LF 12 
1LF C05 C05 C 0 1 Y N N -10.518 27.967 -15.873 -3.285 -0.538 -0.398 C05 1LF 13 
1LF N04 N04 N 0 1 Y N N -9.610  28.803 -15.345 -3.017 0.762  -0.463 N04 1LF 14 
1LF N05 N05 N 0 1 N N N -10.789 26.747 -15.218 -2.348 -1.458 -0.822 N05 1LF 15 
1LF C06 C06 C 0 1 N N N -11.906 25.870 -15.607 -2.040 -2.424 0.240  C06 1LF 16 
1LF C07 C07 C 0 1 N N N -12.960 25.792 -14.489 -1.113 -3.511 -0.310 C07 1LF 17 
1LF C08 C08 C 0 1 N N N -12.281 25.374 -13.168 0.175  -2.863 -0.825 C08 1LF 18 
1LF C09 C09 C 0 1 N N N -11.136 26.330 -12.774 -0.177 -1.826 -1.896 C09 1LF 19 
1LF C11 C11 C 0 1 N N N -13.312 25.260 -12.075 0.889  -2.185 0.316  C11 1LF 20 
1LF O1  O1  O 0 1 N N N -13.541 26.206 -11.319 0.416  -2.217 1.432  O1  1LF 21 
1LF C12 C12 C 0 1 N N N -14.968 23.874 -10.934 2.749  -0.886 1.206  C12 1LF 22 
1LF C14 C14 C 0 1 Y N N -16.606 24.583 -12.718 5.230  -0.897 0.878  C14 1LF 23 
1LF C16 C16 C 0 1 Y N N -18.979 24.824 -12.296 6.351  0.904  -0.232 C16 1LF 24 
1LF C18 C18 C 0 1 Y N N -17.479 24.135 -10.484 3.974  0.965  0.049  C18 1LF 25 
1LF C1  C1  C 0 1 N N N -17.286 23.740 -9.024  2.654  1.662  -0.153 C1  1LF 26 
1LF F01 F01 F 0 1 N N N -16.509 24.647 -8.441  2.067  1.920  1.091  F01 1LF 27 
1LF F02 F02 F 0 1 N N N -16.717 22.536 -8.912  2.862  2.869  -0.830 F02 1LF 28 
1LF F   F   F 0 1 N N N -18.441 23.715 -8.374  1.805  0.845  -0.908 F   1LF 29 
1LF H1  H1  H 0 1 N N N -13.742 23.365 -12.606 2.435  -1.523 -0.796 H1  1LF 30 
1LF H2  H2  H 0 1 N N N -9.654  25.412 -14.052 -1.395 -0.057 -2.064 H2  1LF 31 
1LF H3  H3  H 0 1 N N N -9.373  27.154 -13.715 -0.644 -0.283 -0.466 H3  1LF 32 
1LF H4  H4  H 0 1 N N N -18.048 25.181 -14.207 7.342  -0.820 0.555  H4  1LF 33 
1LF H5  H5  H 0 1 N N N -19.612 24.405 -10.283 5.105  2.496  -0.924 H5  1LF 34 
1LF H6  H6  H 0 1 N N N -6.362  31.450 -15.271 -4.247 4.976  0.227  H6  1LF 35 
1LF H7  H7  H 0 1 N N N -6.610  29.689 -15.528 -5.551 3.857  -0.237 H7  1LF 36 
1LF H8  H8  H 0 1 N N N -6.871  30.840 -16.882 -4.863 3.790  1.403  H8  1LF 37 
1LF H9  H9  H 0 1 N N N -8.658  31.766 -15.641 -2.791 3.301  -0.453 H9  1LF 38 
1LF H10 H10 H 0 1 N N N -11.230 30.799 -19.261 -7.399 -0.618 0.191  H10 1LF 39 
1LF H11 H11 H 0 1 N N N -11.376 29.059 -19.680 -6.563 -1.520 1.478  H11 1LF 40 
1LF H12 H12 H 0 1 N N N -12.671 29.867 -18.732 -7.055 0.169  1.749  H12 1LF 41 
1LF H13 H13 H 0 1 N N N -12.376 26.269 -16.518 -1.549 -1.911 1.066  H13 1LF 42 
1LF H14 H14 H 0 1 N N N -11.518 24.860 -15.807 -2.964 -2.881 0.594  H14 1LF 43 
1LF H15 H15 H 0 1 N N N -13.433 26.777 -14.362 -0.873 -4.219 0.483  H15 1LF 44 
1LF H16 H16 H 0 1 N N N -13.726 25.049 -14.758 -1.610 -4.033 -1.127 H16 1LF 45 
1LF H17 H17 H 0 1 N N N -11.841 24.378 -13.323 0.820  -3.628 -1.257 H17 1LF 46 
1LF H18 H18 H 0 1 N N N -10.630 25.953 -11.873 -0.659 -2.322 -2.738 H18 1LF 47 
1LF H19 H19 H 0 1 N N N -11.541 27.333 -12.575 0.732  -1.331 -2.236 H19 1LF 48 
1LF H20 H20 H 0 1 N N N -14.935 22.813 -10.645 2.105  -0.116 1.631  H20 1LF 49 
1LF H21 H21 H 0 1 N N N -14.723 24.499 -10.063 2.990  -1.623 1.972  H21 1LF 50 
1LF H22 H22 H 0 1 N N N -15.771 24.635 -13.401 5.265  -1.852 1.383  H22 1LF 51 
1LF H23 H23 H 0 1 N N N -19.974 25.058 -12.644 7.262  1.357  -0.595 H23 1LF 52 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
1LF C04 C03 SING N N 1  
1LF C03 N02 DOUB Y N 2  
1LF C03 N03 SING Y N 3  
1LF N02 C02 SING Y N 4  
1LF N03 C05 DOUB Y N 5  
1LF C02 N01 SING N N 6  
1LF C02 N04 DOUB Y N 7  
1LF C05 N04 SING Y N 8  
1LF C05 N05 SING N N 9  
1LF C01 N01 SING N N 10 
1LF C06 N05 SING N N 11 
1LF C06 C07 SING N N 12 
1LF N05 C10 SING N N 13 
1LF C07 C08 SING N N 14 
1LF C10 C09 SING N N 15 
1LF C15 C14 DOUB Y N 16 
1LF C15 C16 SING Y N 17 
1LF C08 C09 SING N N 18 
1LF C08 C11 SING N N 19 
1LF C14 C13 SING Y N 20 
1LF C16 C17 DOUB Y N 21 
1LF C11 N1  SING N N 22 
1LF C11 O1  DOUB N N 23 
1LF N1  C12 SING N N 24 
1LF C13 C12 SING N N 25 
1LF C13 C18 DOUB Y N 26 
1LF C17 C18 SING Y N 27 
1LF C18 C1  SING N N 28 
1LF C1  F02 SING N N 29 
1LF C1  F01 SING N N 30 
1LF C1  F   SING N N 31 
1LF N1  H1  SING N N 32 
1LF C10 H2  SING N N 33 
1LF C10 H3  SING N N 34 
1LF C15 H4  SING N N 35 
1LF C17 H5  SING N N 36 
1LF C01 H6  SING N N 37 
1LF C01 H7  SING N N 38 
1LF C01 H8  SING N N 39 
1LF N01 H9  SING N N 40 
1LF C04 H10 SING N N 41 
1LF C04 H11 SING N N 42 
1LF C04 H12 SING N N 43 
1LF C06 H13 SING N N 44 
1LF C06 H14 SING N N 45 
1LF C07 H15 SING N N 46 
1LF C07 H16 SING N N 47 
1LF C08 H17 SING N N 48 
1LF C09 H18 SING N N 49 
1LF C09 H19 SING N N 50 
1LF C12 H20 SING N N 51 
1LF C12 H21 SING N N 52 
1LF C14 H22 SING N N 53 
1LF C16 H23 SING N N 54 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
1LF SMILES           ACDLabs              12.01 "FC(F)(F)c1ccccc1CNC(=O)C3CCN(c2nc(nc(n2)C)NC)CC3"                                                                                                            
1LF InChI            InChI                1.03  "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)" 
1LF InChIKey         InChI                1.03  BUWQYHYHSQTERY-UHFFFAOYSA-N                                                                                                                                   
1LF SMILES_CANONICAL CACTVS               3.370 "CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F"                                                                                                            
1LF SMILES           CACTVS               3.370 "CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F"                                                                                                            
1LF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC"                                                                                                            
1LF SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC"                                                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
1LF "SYSTEMATIC NAME" ACDLabs              12.01 "1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide"         
1LF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1LF "Create component" 2013-03-19 RCSB 
1LF "Initial release"  2013-06-05 RCSB 
# 
