data_417
# 
_chem_comp.id                                    417 
_chem_comp.name                                  (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 F6 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-13 
_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                        419.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     417 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
417 C1   C1   C 0 1 Y N N -0.415  62.953 37.126 -7.395 -0.086 2.145  C1   417 1  
417 C2   C2   C 0 1 Y N N -1.621  62.800 36.391 -6.081 -0.069 1.678  C2   417 2  
417 C3   C3   C 0 1 Y N N -2.810  63.528 36.705 -5.104 -0.808 2.338  C3   417 3  
417 C4   C4   C 0 1 Y N N -2.754  64.444 37.815 -5.428 -1.565 3.460  C4   417 4  
417 C5   C5   C 0 1 Y N N -1.559  64.598 38.546 -6.742 -1.582 3.926  C5   417 5  
417 C6   C6   C 0 1 Y N N -0.408  63.860 38.209 -7.726 -0.843 3.269  C6   417 6  
417 C9   C9   C 0 1 N N N -4.094  63.343 35.903 -3.669 -0.791 1.831  C9   417 7  
417 C10  C10  C 0 1 N N N -5.268  62.856 36.807 -2.738 -0.164 2.887  C10  417 8  
417 C11  C11  C 0 1 N N N -6.571  62.680 35.987 -1.289 -0.110 2.405  C11  417 9  
417 C12  C12  C 0 1 N N N -6.989  64.011 35.293 -0.787 -1.499 2.001  C12  417 10 
417 C13  C13  C 0 1 N N N -5.809  64.494 34.374 -1.692 -2.119 0.931  C13  417 11 
417 C14  C14  C 0 1 N N N -4.490  64.657 35.182 -3.155 -2.189 1.403  C14  417 12 
417 N21  N21  N 0 1 N N N -8.259  63.912 34.483 0.582  -1.402 1.497  N21  417 13 
417 C22  C22  C 0 1 N N N -8.633  65.181 33.809 1.070  -2.721 1.052  C22  417 14 
417 C23  C23  C 0 1 N N N -9.787  64.994 32.789 2.442  -2.586 0.376  C23  417 15 
417 N24  N24  N 0 1 N N N -10.865 64.139 33.326 3.323  -1.725 1.130  N24  417 16 
417 C25  C25  C 0 1 N N N -10.767 63.400 34.444 2.897  -0.871 2.106  C25  417 17 
417 C26  C26  C 0 1 N N N -9.458  63.408 35.271 1.472  -0.831 2.529  C26  417 18 
417 C33  C33  C 0 1 N N N -12.124 63.914 32.889 4.658  -1.540 1.004  C33  417 19 
417 N34  N34  N 0 1 N N N -12.722 63.035 33.752 5.048  -0.623 1.864  N34  417 20 
417 N35  N35  N 0 1 N N N -11.918 62.737 34.671 3.931  -0.198 2.565  N35  417 21 
417 F36  F36  F 0 1 N N N -1.534  65.456 39.578 -7.060 -2.309 5.006  F36  417 22 
417 F37  F37  F 0 1 N N N -1.615  61.937 35.372 -5.772 0.661  0.597  F37  417 23 
417 N38  N38  N 0 1 N N N -3.399  65.102 34.316 -3.987 -2.743 0.330  N38  417 24 
417 C39  C39  C 0 1 N N N -12.754 64.531 31.632 5.497  -2.267 0.036  C39  417 25 
417 F40  F40  F 0 1 N N N -13.998 64.103 31.482 6.825  -1.920 0.065  F40  417 26 
417 F41  F41  F 0 1 N N N -12.010 64.183 30.603 5.499  -3.630 0.201  F41  417 27 
417 F42  F42  F 0 1 N N N -12.740 65.848 31.778 5.114  -2.073 -1.268 F42  417 28 
417 F43  F43  F 0 1 N N N 0.714   64.014 38.918 -8.988 -0.860 3.717  F43  417 29 
417 H1   H1   H 0 1 N N N 0.470   62.392 36.865 -8.161 0.489  1.634  H1   417 30 
417 H4   H4   H 0 1 N N N -3.630  65.014 38.088 -4.669 -2.144 3.978  H4   417 31 
417 H9   H9   H 0 1 N N N -3.898  62.568 35.147 -3.673 -0.133 0.952  H9   417 32 
417 H101 1H10 H 0 0 N N N -4.995  61.889 37.255 -2.791 -0.738 3.821  H101 417 33 
417 H102 2H10 H 0 0 N N N -5.445  63.612 37.586 -3.075 0.852  3.128  H102 417 34 
417 H111 1H11 H 0 0 N N N -6.404  61.914 35.215 -1.217 0.583  1.557  H111 417 35 
417 H112 2H11 H 0 0 N N N -7.376  62.378 36.674 -0.659 0.301  3.204  H112 417 36 
417 H12  H12  H 0 1 N N N -7.199  64.736 36.093 -0.778 -2.149 2.883  H12  417 37 
417 H131 1H13 H 0 0 N N N -5.649  63.749 33.580 -1.631 -1.530 0.005  H131 417 38 
417 H132 2H13 H 0 0 N N N -6.078  65.472 33.948 -1.336 -3.129 0.686  H132 417 39 
417 H14  H14  H 0 1 N N N -4.672  65.425 35.948 -3.220 -2.875 2.257  H14  417 40 
417 H221 1H22 H 0 0 N N N -8.958  65.900 34.575 0.371  -3.163 0.331  H221 417 41 
417 H222 2H22 H 0 0 N N N -7.752  65.541 33.257 1.138  -3.409 1.905  H222 417 42 
417 H231 1H23 H 0 0 N N N -10.208 65.982 32.549 2.924  -3.565 0.279  H231 417 43 
417 H232 2H23 H 0 0 N N N -9.376  64.504 31.894 2.341  -2.137 -0.619 H232 417 44 
417 H261 1H26 H 0 0 N N N -9.249  62.378 35.597 1.372  -1.379 3.474  H261 417 45 
417 H262 2H26 H 0 0 N N N -9.607  64.092 36.119 1.185  0.211  2.715  H262 417 46 
417 H381 1H38 H 0 0 N N N -3.736  65.204 33.380 -4.547 -2.111 -0.194 H381 417 47 
417 H382 2H38 H 0 0 N N N -3.052  65.981 34.642 -4.112 -3.729 0.304  H382 417 48 
# 
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 
417 C1  C2   SING Y N 1  
417 C1  C6   DOUB Y N 2  
417 C1  H1   SING N N 3  
417 C2  F37  SING N N 4  
417 C2  C3   DOUB Y N 5  
417 C3  C9   SING N N 6  
417 C3  C4   SING Y N 7  
417 C4  C5   DOUB Y N 8  
417 C4  H4   SING N N 9  
417 C5  C6   SING Y N 10 
417 C5  F36  SING N N 11 
417 C6  F43  SING N N 12 
417 C9  C14  SING N N 13 
417 C9  C10  SING N N 14 
417 C9  H9   SING N N 15 
417 C10 C11  SING N N 16 
417 C10 H101 SING N N 17 
417 C10 H102 SING N N 18 
417 C11 C12  SING N N 19 
417 C11 H111 SING N N 20 
417 C11 H112 SING N N 21 
417 C12 C13  SING N N 22 
417 C12 N21  SING N N 23 
417 C12 H12  SING N N 24 
417 C13 C14  SING N N 25 
417 C13 H131 SING N N 26 
417 C13 H132 SING N N 27 
417 C14 N38  SING N N 28 
417 C14 H14  SING N N 29 
417 N21 C22  SING N N 30 
417 N21 C26  SING N N 31 
417 C22 C23  SING N N 32 
417 C22 H221 SING N N 33 
417 C22 H222 SING N N 34 
417 C23 N24  SING N N 35 
417 C23 H231 SING N N 36 
417 C23 H232 SING N N 37 
417 N24 C33  SING N N 38 
417 N24 C25  SING N N 39 
417 C25 N35  DOUB N N 40 
417 C25 C26  SING N N 41 
417 C26 H261 SING N N 42 
417 C26 H262 SING N N 43 
417 C33 C39  SING N N 44 
417 C33 N34  DOUB N N 45 
417 N34 N35  SING N N 46 
417 N38 H381 SING N N 47 
417 N38 H382 SING N N 48 
417 C39 F41  SING N N 49 
417 C39 F40  SING N N 50 
417 C39 F42  SING N N 51 
# 
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 
417 SMILES           ACDLabs              10.04 Fc1cc(c(F)cc1F)C4CCC(N3Cc2nnc(n2CC3)C(F)(F)F)CC4N                                                                                                        
417 InChI            InChI                1.02b InChI=1/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1 
417 InChIKey         InChI                1.02b CNKRZILQBKJWDS-WMFXKJRFBM                                                                                                                                
417 SMILES_CANONICAL CACTVS               3.341 N[C@H]1C[C@H](CC[C@@H]1c2cc(F)c(F)cc2F)N3CCn4c(C3)nnc4C(F)(F)F                                                                                           
417 SMILES           CACTVS               3.341 N[CH]1C[CH](CC[CH]1c2cc(F)c(F)cc2F)N3CCn4c(C3)nnc4C(F)(F)F                                                                                               
417 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c(cc(c1F)F)F)[C@H]2CC[C@@H](C[C@@H]2N)[N@@]3CCn4c(nnc4C(F)(F)F)C3                                                                                    
417 SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c(cc(c1F)F)F)C2CCC(CC2N)N3CCn4c(nnc4C(F)(F)F)C3                                                                                                      
# 
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 
417 "SYSTEMATIC NAME" ACDLabs              10.04 (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine         
417 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2R,5S)-5-[(7R)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine 
# 
