data_T30
# 
_chem_comp.id                                    T30 
_chem_comp.name                                  3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 F4 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-28 
_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                        405.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T30 
_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        3D5Q 
_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 
T30 F21  F21  F 0 1 N N N 7.038 -6.089 11.657 5.935  3.553  -0.269 F21  T30 1  
T30 C18  C18  C 0 1 Y N N 7.155 -5.067 12.538 5.330  2.345  -0.260 C18  T30 2  
T30 C14  C14  C 0 1 Y N N 6.018 -4.432 13.027 4.407  2.025  -1.242 C14  T30 3  
T30 C9   C9   C 0 1 Y N N 6.134 -3.388 13.930 3.790  0.789  -1.232 C9   T30 4  
T30 C13  C13  C 0 1 Y N N 8.413 -4.640 12.954 5.636  1.424  0.727  C13  T30 5  
T30 C8   C8   C 0 1 Y N N 8.527 -3.586 13.851 5.017  0.189  0.735  C8   T30 6  
T30 C3   C3   C 0 1 Y N N 7.388 -2.961 14.343 4.092  -0.127 -0.243 C3   T30 7  
T30 C1   C1   C 0 1 N N N 7.495 -1.821 15.312 3.417  -1.475 -0.233 C1   T30 8  
T30 C4   C4   C 0 1 N N N 7.296 -2.260 16.761 4.244  -2.682 -0.679 C4   T30 9  
T30 C5   C5   C 0 1 N N N 8.660 -1.764 16.288 3.896  -2.498 0.799  C5   T30 10 
T30 C2   C2   C 0 1 Y N N 6.792 -0.538 14.967 1.950  -1.470 -0.578 C2   T30 11 
T30 N6   N6   N 0 1 Y N N 7.059 0.190  13.873 0.950  -0.919 0.163  N6   T30 12 
T30 C11  C11  C 0 1 N N N 8.088 -0.063 12.822 1.081  -0.219 1.443  C11  T30 13 
T30 C16  C16  C 0 1 N N N 8.640 1.250  12.264 1.855  -1.098 2.428  C16  T30 14 
T30 C17  C17  C 0 1 N N N 7.532 -0.914 11.692 1.835  1.095  1.231  C17  T30 15 
T30 N7   N7   N 0 1 Y N N 5.797 -0.064 15.738 1.406  -1.988 -1.646 N7   T30 16 
T30 N12  N12  N 0 1 Y N N 5.423 1.105  15.057 0.133  -1.806 -1.626 N12  T30 17 
T30 C10  C10  C 0 1 Y N N 6.201 1.230  13.954 -0.204 -1.153 -0.536 C10  T30 18 
T30 C15  C15  C 0 1 Y N N 6.032 2.349  12.997 -1.570 -0.747 -0.141 C15  T30 19 
T30 C19  C19  C 0 1 Y N N 5.957 3.656  13.444 -2.493 -0.358 -1.113 C19  T30 20 
T30 C22  C22  C 0 1 Y N N 5.776 4.663  12.503 -3.765 0.020  -0.741 C22  T30 21 
T30 C20  C20  C 0 1 Y N N 5.907 2.046  11.648 -1.941 -0.756 1.205  C20  T30 22 
T30 C23  C23  C 0 1 Y N N 5.725 3.051  10.714 -3.215 -0.376 1.569  C23  T30 23 
T30 C24  C24  C 0 1 Y N N 5.653 4.366  11.147 -4.129 0.016  0.599  C24  T30 24 
T30 O25  O25  O 0 1 N N N 5.462 5.370  10.222 -5.384 0.389  0.962  O25  T30 25 
T30 C26  C26  C 0 1 N N N 4.154 5.765  9.765  -6.272 0.780  -0.086 C26  T30 26 
T30 F29  F29  F 0 1 N N N 3.267 4.801  9.939  -6.440 -0.285 -0.978 F29  T30 27 
T30 F27  F27  F 0 1 N N N 4.184 6.099  8.490  -7.512 1.131  0.460  F27  T30 28 
T30 F28  F28  F 0 1 N N N 3.789 6.824  10.442 -5.736 1.878  -0.767 F28  T30 29 
T30 H14  H14  H 0 1 N N N 5.040 -4.755 12.701 4.171  2.741  -2.015 H14  T30 30 
T30 H9   H9   H 0 1 N N N 5.247 -2.906 14.313 3.070  0.539  -1.998 H9   T30 31 
T30 H13  H13  H 0 1 N N N 9.300 -5.128 12.579 6.358  1.671  1.491  H13  T30 32 
T30 H8   H8   H 0 1 N N N 9.504 -3.251 14.167 5.255  -0.530 1.505  H8   T30 33 
T30 H4   H4   H 0 1 N N N 6.622 -1.882 17.544 3.727  -3.473 -1.223 H4   T30 34 
T30 H4A  H4A  H 0 1 N N N 6.911 -3.154 17.273 5.276  -2.502 -0.980 H4A  T30 35 
T30 H5   H5   H 0 1 N N N 9.640 -2.264 16.268 4.699  -2.196 1.471  H5   T30 36 
T30 H5A  H5A  H 0 1 N N N 9.380 -0.999 16.615 3.150  -3.167 1.228  H5A  T30 37 
T30 H11  H11  H 0 1 N N N 8.910 -0.617 13.300 0.090  -0.008 1.845  H11  T30 38 
T30 H16  H16  H 0 1 N N N 8.773 1.971  13.084 2.846  -1.308 2.026  H16  T30 39 
T30 H16A H16A H 0 0 N N N 9.610 1.063  11.780 1.952  -0.577 3.380  H16A T30 40 
T30 H16B H16B H 0 0 N N N 7.934 1.660  11.526 1.318  -2.034 2.579  H16B T30 41 
T30 H17  H17  H 0 1 N N N 7.398 -0.291 10.795 1.379  1.647  0.409  H17  T30 42 
T30 H17A H17A H 0 0 N N N 8.234 -1.731 11.469 1.786  1.694  2.141  H17A T30 43 
T30 H17B H17B H 0 0 N N N 6.562 -1.336 11.994 2.877  0.882  0.992  H17B T30 44 
T30 H19  H19  H 0 1 N N N 6.037 3.888  14.496 -2.210 -0.354 -2.155 H19  T30 45 
T30 H22  H22  H 0 1 N N N 5.730 5.692  12.828 -4.480 0.321  -1.493 H22  T30 46 
T30 H20  H20  H 0 1 N N N 5.952 1.017  11.324 -1.231 -1.060 1.959  H20  T30 47 
T30 H23  H23  H 0 1 N N N 5.640 2.814  9.664  -3.503 -0.383 2.610  H23  T30 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 
T30 F21 C18  SING N N 1  
T30 C18 C13  DOUB Y N 2  
T30 C18 C14  SING Y N 3  
T30 C14 C9   DOUB Y N 4  
T30 C14 H14  SING N N 5  
T30 C9  C3   SING Y N 6  
T30 C9  H9   SING N N 7  
T30 C13 C8   SING Y N 8  
T30 C13 H13  SING N N 9  
T30 C8  C3   DOUB Y N 10 
T30 C8  H8   SING N N 11 
T30 C3  C1   SING N N 12 
T30 C2  C1   SING N N 13 
T30 C1  C5   SING N N 14 
T30 C1  C4   SING N N 15 
T30 C5  C4   SING N N 16 
T30 C4  H4   SING N N 17 
T30 C4  H4A  SING N N 18 
T30 C5  H5   SING N N 19 
T30 C5  H5A  SING N N 20 
T30 N6  C2   SING Y N 21 
T30 C2  N7   DOUB Y N 22 
T30 C11 N6   SING Y N 23 
T30 N6  C10  SING N N 24 
T30 C17 C11  SING N N 25 
T30 C16 C11  SING N N 26 
T30 C11 H11  SING N N 27 
T30 C16 H16  SING N N 28 
T30 C16 H16A SING N N 29 
T30 C16 H16B SING N N 30 
T30 C17 H17  SING N N 31 
T30 C17 H17A SING N N 32 
T30 C17 H17B SING N N 33 
T30 N12 N7   SING Y N 34 
T30 C10 N12  DOUB Y N 35 
T30 C15 C10  SING N N 36 
T30 C20 C15  DOUB Y N 37 
T30 C15 C19  SING N N 38 
T30 C22 C19  DOUB Y N 39 
T30 C19 H19  SING N N 40 
T30 C24 C22  SING Y N 41 
T30 C22 H22  SING N N 42 
T30 C23 C20  SING Y N 43 
T30 C20 H20  SING Y N 44 
T30 C23 C24  DOUB N N 45 
T30 C23 H23  SING Y N 46 
T30 O25 C24  SING N N 47 
T30 C26 O25  SING N N 48 
T30 F27 C26  SING N N 49 
T30 C26 F29  SING N N 50 
T30 C26 F28  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 
T30 SMILES           ACDLabs              10.04 Fc1ccc(cc1)C4(c3nnc(c2ccc(OC(F)(F)F)cc2)n3C(C)C)CC4                                                                                    
T30 InChI            InChI                1.02b InChI=1/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3 
T30 InChIKey         InChI                1.02b BDLBQEJTZWWSND-UHFFFAOYAW                                                                                                              
T30 SMILES_CANONICAL CACTVS               3.341 CC(C)n1c(nnc1C2(CC2)c3ccc(F)cc3)c4ccc(OC(F)(F)F)cc4                                                                                    
T30 SMILES           CACTVS               3.341 CC(C)n1c(nnc1C2(CC2)c3ccc(F)cc3)c4ccc(OC(F)(F)F)cc4                                                                                    
T30 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)n1c(nnc1C2(CC2)c3ccc(cc3)F)c4ccc(cc4)OC(F)(F)F                                                                                    
T30 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)n1c(nnc1C2(CC2)c3ccc(cc3)F)c4ccc(cc4)OC(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 
T30 "SYSTEMATIC NAME" ACDLabs              10.04 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole 
T30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole        
# 
