data_448
# 
_chem_comp.id                                    448 
_chem_comp.name                                  (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 F6 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        421.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     448 
_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        2QOE 
_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 
448 F9   F9   F 0 1 N N N 33.285 48.515 36.168 -8.165 -1.461 -0.884 F9   448 1  
448 C6   C6   C 0 1 Y N N 34.502 49.066 36.265 -7.004 -1.014 -0.356 C6   448 2  
448 C1   C1   C 0 1 Y N N 34.664 50.411 36.564 -6.007 -1.912 -0.016 C1   448 3  
448 C2   C2   C 0 1 Y N N 35.942 50.941 36.659 -4.819 -1.453 0.525  C2   448 4  
448 F10  F10  F 0 1 N N N 36.070 52.230 36.963 -3.845 -2.329 0.857  F10  448 5  
448 C5   C5   C 0 1 Y N N 35.688 48.217 36.036 -6.809 0.345  -0.160 C5   448 6  
448 F8   F8   F 0 1 N N N 35.452 46.930 35.733 -7.780 1.222  -0.496 F8   448 7  
448 C4   C4   C 0 1 Y N N 36.977 48.753 36.133 -5.620 0.801  0.381  C4   448 8  
448 C3   C3   C 0 1 Y N N 37.148 50.108 36.439 -4.627 -0.096 0.725  C3   448 9  
448 C11  C11  C 0 1 N N N 38.531 50.751 36.550 -3.333 0.403  1.314  C11  448 10 
448 C12  C12  C 0 1 N N R 39.191 50.792 35.152 -2.297 0.570  0.200  C12  448 11 
448 N20  N20  N 0 1 N N N 38.338 51.550 34.239 -2.736 1.625  -0.723 N20  448 12 
448 C15  C15  C 0 1 N N N 40.627 51.352 35.159 -0.948 0.955  0.812  C15  448 13 
448 C16  C16  C 0 1 N N N 41.580 50.478 35.966 0.100  1.000  -0.270 C16  448 14 
448 O22  O22  O 0 1 N N N 41.231 49.346 36.298 -0.202 0.748  -1.417 O22  448 15 
448 N19  N19  N 0 1 N N N 42.773 50.971 36.359 1.372  1.320  0.037  N19  448 16 
448 C25  C25  C 0 1 N N N 43.539 52.092 35.753 1.739  1.746  1.397  C25  448 17 
448 C26  C26  C 0 1 N N N 45.009 51.720 35.435 2.714  0.726  1.997  C26  448 18 
448 C29  C29  C 0 1 N N R 43.359 50.321 37.559 2.440  1.247  -0.978 C29  448 19 
448 C34  C34  C 0 1 N N N 42.811 50.885 38.879 1.980  0.390  -2.159 C34  448 20 
448 C28  C28  C 0 1 Y N N 44.837 50.367 37.547 3.639  0.610  -0.315 C28  448 21 
448 N27  N27  N 0 1 Y N N 45.528 50.994 36.592 3.737  0.397  1.005  N27  448 22 
448 N39  N39  N 0 1 Y N N 46.905 50.890 36.816 4.986  -0.195 1.219  N39  448 23 
448 N41  N41  N 0 1 Y N N 45.708 49.808 38.442 4.731  0.177  -0.876 N41  448 24 
448 C40  C40  C 0 1 Y N N 46.920 50.139 37.954 5.555  -0.306 0.044  C40  448 25 
448 C41  C41  C 0 1 N N N 48.193 49.725 38.665 6.918  -0.893 -0.217 C41  448 26 
448 F29  F29  F 0 1 N N N 48.026 49.791 39.985 7.825  0.138  -0.487 F29  448 27 
448 F27  F27  F 0 1 N N N 49.108 50.591 38.249 7.342  -1.605 0.910  F27  448 28 
448 F28  F28  F 0 1 N N N 48.568 48.474 38.379 6.851  -1.756 -1.316 F28  448 29 
448 H1   H1   H 0 1 N N N 33.801 51.041 36.722 -6.157 -2.970 -0.173 H1   448 30 
448 H4   H4   H 0 1 N N N 37.839 48.122 35.972 -5.468 1.860  0.534  H4   448 31 
448 H111 1H11 H 0 0 N N N 38.430 51.775 36.939 -3.501 1.363  1.800  H111 448 32 
448 H112 2H11 H 0 0 N N N 39.157 50.161 37.235 -2.966 -0.317 2.046  H112 448 33 
448 H12  H12  H 0 1 N N N 39.287 49.752 34.807 -2.193 -0.369 -0.344 H12  448 34 
448 H201 1H20 H 0 0 N N N 37.454 51.723 34.674 -3.592 1.364  -1.188 H201 448 35 
448 H202 2H20 H 0 0 N N N 38.777 52.421 34.018 -2.839 2.506  -0.242 H202 448 36 
448 H151 1H15 H 0 0 N N N 40.989 51.401 34.122 -1.029 1.936  1.280  H151 448 37 
448 H152 2H15 H 0 0 N N N 40.601 52.348 35.626 -0.665 0.217  1.562  H152 448 38 
448 H251 1H25 H 0 0 N N N 43.045 52.380 34.813 2.216  2.725  1.355  H251 448 39 
448 H252 2H25 H 0 0 N N N 43.557 52.914 36.484 0.843  1.801  2.015  H252 448 40 
448 H261 1H26 H 0 0 N N N 45.056 51.088 34.536 3.188  1.152  2.882  H261 448 41 
448 H262 2H26 H 0 0 N N N 45.607 52.623 35.240 2.171  -0.178 2.274  H262 448 42 
448 H29  H29  H 0 1 N N N 43.046 49.268 37.505 2.694  2.250  -1.322 H29  448 43 
448 H341 1H34 H 0 0 N N N 42.680 50.066 39.602 1.212  0.924  -2.718 H341 448 44 
448 H342 2H34 H 0 0 N N N 43.519 51.622 39.285 2.828  0.184  -2.811 H342 448 45 
448 H343 3H34 H 0 0 N N N 41.841 51.370 38.695 1.571  -0.550 -1.788 H343 448 46 
# 
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 
448 F9  C6   SING N N 1  
448 C6  C5   SING Y N 2  
448 C6  C1   DOUB Y N 3  
448 C1  C2   SING Y N 4  
448 C1  H1   SING N N 5  
448 C2  C3   DOUB Y N 6  
448 C2  F10  SING N N 7  
448 C5  F8   SING N N 8  
448 C5  C4   DOUB Y N 9  
448 C4  C3   SING Y N 10 
448 C4  H4   SING N N 11 
448 C3  C11  SING N N 12 
448 C11 C12  SING N N 13 
448 C11 H111 SING N N 14 
448 C11 H112 SING N N 15 
448 C12 N20  SING N N 16 
448 C12 C15  SING N N 17 
448 C12 H12  SING N N 18 
448 N20 H201 SING N N 19 
448 N20 H202 SING N N 20 
448 C15 C16  SING N N 21 
448 C15 H151 SING N N 22 
448 C15 H152 SING N N 23 
448 C16 O22  DOUB N N 24 
448 C16 N19  SING N N 25 
448 N19 C25  SING N N 26 
448 N19 C29  SING N N 27 
448 C25 C26  SING N N 28 
448 C25 H251 SING N N 29 
448 C25 H252 SING N N 30 
448 C26 N27  SING N N 31 
448 C26 H261 SING N N 32 
448 C26 H262 SING N N 33 
448 C29 C28  SING N N 34 
448 C29 C34  SING N N 35 
448 C29 H29  SING N N 36 
448 C34 H341 SING N N 37 
448 C34 H342 SING N N 38 
448 C34 H343 SING N N 39 
448 C28 N27  SING Y N 40 
448 C28 N41  DOUB Y N 41 
448 N27 N39  SING Y N 42 
448 N39 C40  DOUB Y N 43 
448 N41 C40  SING Y N 44 
448 C40 C41  SING N N 45 
448 C41 F27  SING N N 46 
448 C41 F28  SING N N 47 
448 C41 F29  SING N N 48 
# 
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 
448 SMILES           ACDLabs              10.04 Fc1cc(c(F)cc1F)CC(N)CC(=O)N3C(c2nc(nn2CC3)C(F)(F)F)C                                                                                              
448 InChI            InChI                1.02b InChI=1/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1 
448 InChIKey         InChI                1.02b FDEXEPZGMKFCTG-PSASIEDQBH                                                                                                                         
448 SMILES_CANONICAL CACTVS               3.341 C[C@H]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F                                                                                      
448 SMILES           CACTVS               3.341 C[CH]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[CH](N)Cc3cc(F)c(F)cc3F                                                                                        
448 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1c2nc(nn2CCN1C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N)C(F)(F)F                                                                                      
448 SMILES           "OpenEye OEToolkits" 1.5.0 CC1c2nc(nn2CCN1C(=O)CC(Cc3cc(c(cc3F)F)F)N)C(F)(F)F                                                                                                
# 
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 
448 "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine 
448 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-3-amino-1-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one 
# 
