data_715
# 
_chem_comp.id                                    715 
_chem_comp.name                                  (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 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                     2004-08-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        407.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     715 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1X70 
_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 
715 C1   C1   C 0 1 Y N N -0.273  62.718 37.454 1.658  0.142  5.977  C1   715 1  
715 C2   C2   C 0 1 Y N N -1.448  62.591 36.645 1.392  -0.375 4.720  C2   715 2  
715 C3   C3   C 0 1 Y N N -2.635  63.391 36.873 0.093  -0.695 4.364  C3   715 3  
715 C4   C4   C 0 1 Y N N -2.628  64.355 37.953 -0.937 -0.509 5.266  C4   715 4  
715 C5   C5   C 0 1 Y N N -1.460  64.477 38.750 -0.672 0.002  6.524  C5   715 5  
715 C6   C6   C 0 1 Y N N -0.313  63.674 38.505 0.627  0.328  6.880  C6   715 6  
715 F9   F9   F 0 1 N N N -1.455  65.351 39.720 -1.680 0.183  7.406  F9   715 7  
715 F10  F10  F 0 1 N N N -1.430  61.700 35.643 2.399  -0.557 3.838  F10  715 8  
715 C11  C11  C 0 1 N N N -3.810  63.201 35.972 -0.195 -1.253 2.994  C11  715 9  
715 C12  C12  C 0 1 N N R -4.068  64.436 35.069 -0.492 -0.104 2.028  C12  715 10 
715 C15  C15  C 0 1 N N N -5.203  64.088 34.136 -0.785 -0.670 0.638  C15  715 11 
715 C16  C16  C 0 1 N N N -6.664  64.026 34.726 -1.077 0.461  -0.313 C16  715 12 
715 N19  N19  N 0 1 N N N -7.732  63.634 33.836 -1.366 0.199  -1.603 N19  715 13 
715 N20  N20  N 0 1 N N N -2.874  64.738 34.284 0.672  0.788  1.958  N20  715 14 
715 O22  O22  O 0 1 N N N -6.817  64.276 35.920 -1.053 1.608  0.082  O22  715 15 
715 C25  C25  C 0 1 N N N -7.484  64.272 32.530 -1.654 1.288  -2.550 C25  715 16 
715 C26  C26  C 0 1 N N N -8.423  65.403 32.130 -0.578 1.306  -3.642 C26  715 17 
715 N27  N27  N 0 1 Y N N -9.839  65.113 32.497 -0.347 -0.059 -4.111 N27  715 18 
715 C28  C28  C 0 1 Y N N -10.244 64.410 33.587 -0.698 -1.187 -3.443 C28  715 19 
715 C29  C29  C 0 1 N N N -9.120  63.878 34.518 -1.395 -1.186 -2.108 C29  715 20 
715 C39  C39  C 0 1 Y N N -11.006 65.443 31.911 0.239  -0.468 -5.254 C39  715 21 
715 N40  N40  N 0 1 Y N N -12.028 64.951 32.633 0.233  -1.776 -5.244 N40  715 22 
715 N41  N41  N 0 1 Y N N -11.572 64.336 33.629 -0.325 -2.200 -4.162 N41  715 23 
715 C42  C42  C 0 1 N N N -11.187 66.262 30.636 0.797  0.415  -6.339 C42  715 24 
715 F43  F43  F 0 1 N N N -12.474 66.386 30.414 1.324  -0.378 -7.363 F43  715 25 
715 F44  F44  F 0 1 N N N -10.602 65.603 29.642 -0.222 1.223  -6.854 F44  715 26 
715 F45  F45  F 0 1 N N N -10.626 67.450 30.823 1.809  1.223  -5.809 F45  715 27 
715 F46  F46  F 0 1 N N N 0.723   63.799 39.239 0.886  0.827  8.108  F46  715 28 
715 H1   H1   H 0 1 N N N 0.626   62.105 37.275 2.671  0.396  6.253  H1   715 29 
715 H4   H4   H 0 1 N N N -3.504  64.990 38.167 -1.949 -0.763 4.989  H4   715 30 
715 H111 1H11 H 0 0 N N N -4.722  62.930 36.553 -1.059 -1.915 3.047  H111 715 31 
715 H112 2H11 H 0 0 N N N -3.704  62.273 35.363 0.670  -1.812 2.639  H112 715 32 
715 H12  H12  H 0 1 N N N -4.320  65.326 35.692 -1.357 0.455  2.383  H12  715 33 
715 H151 1H15 H 0 0 N N N -4.974  63.121 33.630 0.079  -1.229 0.283  H151 715 34 
715 H152 2H15 H 0 0 N N N -5.190  64.791 33.270 -1.649 -1.332 0.690  H152 715 35 
715 H201 1H20 H 0 0 N N N -2.555  63.932 33.747 1.445  0.231  1.626  H201 715 36 
715 H202 2H20 H 0 0 N N N -3.044  65.550 33.690 0.474  1.467  1.238  H202 715 37 
715 H251 1H25 H 0 0 N N N -7.474  63.495 31.731 -2.631 1.126  -3.004 H251 715 38 
715 H252 2H25 H 0 0 N N N -6.429  64.629 32.483 -1.651 2.241  -2.021 H252 715 39 
715 H261 1H26 H 0 0 N N N -8.328  65.643 31.045 -0.914 1.925  -4.474 H261 715 40 
715 H262 2H26 H 0 0 N N N -8.087  66.377 32.556 0.347  1.712  -3.235 H262 715 41 
715 H291 1H29 H 0 0 N N N -8.999  64.557 35.394 -0.875 -1.848 -1.416 H291 715 42 
715 H292 2H29 H 0 0 N N N -9.460  62.949 35.032 -2.429 -1.509 -2.228 H292 715 43 
# 
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 
715 C1  C2   DOUB Y N 1  
715 C1  C6   SING Y N 2  
715 C1  H1   SING N N 3  
715 C2  C3   SING Y N 4  
715 C2  F10  SING N N 5  
715 C3  C4   DOUB Y N 6  
715 C3  C11  SING N N 7  
715 C4  C5   SING Y N 8  
715 C4  H4   SING N N 9  
715 C5  C6   DOUB Y N 10 
715 C5  F9   SING N N 11 
715 C6  F46  SING N N 12 
715 C11 C12  SING N N 13 
715 C11 H111 SING N N 14 
715 C11 H112 SING N N 15 
715 C12 C15  SING N N 16 
715 C12 N20  SING N N 17 
715 C12 H12  SING N N 18 
715 C15 C16  SING N N 19 
715 C15 H151 SING N N 20 
715 C15 H152 SING N N 21 
715 C16 N19  SING N N 22 
715 C16 O22  DOUB N N 23 
715 N19 C25  SING N N 24 
715 N19 C29  SING N N 25 
715 N20 H201 SING N N 26 
715 N20 H202 SING N N 27 
715 C25 C26  SING N N 28 
715 C25 H251 SING N N 29 
715 C25 H252 SING N N 30 
715 C26 N27  SING N N 31 
715 C26 H261 SING N N 32 
715 C26 H262 SING N N 33 
715 N27 C28  SING Y N 34 
715 N27 C39  SING Y N 35 
715 C28 C29  SING N N 36 
715 C28 N41  DOUB Y N 37 
715 C29 H291 SING N N 38 
715 C29 H292 SING N N 39 
715 C39 N40  DOUB Y N 40 
715 C39 C42  SING N N 41 
715 N40 N41  SING Y N 42 
715 C42 F43  SING N N 43 
715 C42 F44  SING N N 44 
715 C42 F45  SING N N 45 
# 
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 
715 SMILES           ACDLabs              10.04 Fc1cc(c(F)cc1F)CC(N)CC(=O)N3Cc2nnc(n2CC3)C(F)(F)F                                                                                       
715 InChI            InChI                1.02b InChI=1/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 
715 InChIKey         InChI                1.02b MFFMDFFZMYYVKS-SECBINFHBD                                                                                                               
715 SMILES_CANONICAL CACTVS               3.341 N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F                                                                                  
715 SMILES           CACTVS               3.341 N[CH](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F                                                                                    
715 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N                                                                                 
715 SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N                                                                                     
# 
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 
715 "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine 
715 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one 
# 
