data_0OF
# 
_chem_comp.id                                    0OF 
_chem_comp.name                                  "(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H22 F3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-03 
_chem_comp.pdbx_modified_date                    2012-04-20 
_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                        517.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0OF 
_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        4E91 
_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 
0OF C1  C1  C 0 1 N N S 7.240  30.043 20.031 -1.483 -1.612 -1.837 C1  IN2 1  
0OF C2  C2  C 0 1 N N N 6.298  29.012 20.640 -2.589 -2.083 -0.928 C2  IN2 2  
0OF N3  N3  N 0 1 N N N 5.194  29.518 21.321 -2.662 -1.676 0.337  N3  IN2 3  
0OF C4  C4  C 0 1 Y N N 4.966  30.903 21.505 -1.751 -0.839 0.973  C4  IN2 4  
0OF C5  C5  C 0 1 Y N N 6.012  31.738 21.932 -1.185 0.278  0.379  C5  IN2 5  
0OF N6  N6  N 0 1 N N N 7.387  31.344 22.108 -1.464 0.687  -0.923 N6  IN2 6  
0OF C7  C7  C 0 1 N N N 8.080  30.550 21.181 -1.591 -0.115 -1.977 C7  IN2 7  
0OF O8  O8  O 0 1 N N N 6.464  27.795 20.528 -3.428 -2.846 -1.357 O8  IN2 8  
0OF O9  O9  O 0 1 N N N 9.268  30.261 21.299 -1.797 0.367  -3.070 O9  IN2 9  
0OF C10 C10 C 0 1 Y N N 5.751  33.112 22.115 -0.280 1.055  1.104  C10 IN2 10 
0OF C11 C11 C 0 1 Y N N 4.467  33.631 21.949 0.054  0.724  2.399  C11 IN2 11 
0OF C12 C12 C 0 1 Y N N 3.427  32.795 21.562 -0.510 -0.390 2.992  C12 IN2 12 
0OF C13 C13 C 0 1 Y N N 3.661  31.434 21.349 -1.405 -1.166 2.286  C13 IN2 13 
0OF C14 C14 C 0 1 Y N N 8.098  31.873 23.243 -1.627 2.060  -1.141 C14 IN2 14 
0OF C15 C15 C 0 1 Y N N 7.766  31.437 24.543 -2.851 2.665  -0.888 C15 IN2 15 
0OF C16 C16 C 0 1 Y N N 8.438  31.929 25.657 -3.007 4.020  -1.105 C16 IN2 16 
0OF C17 C17 C 0 1 Y N N 9.461  32.862 25.487 -1.947 4.774  -1.573 C17 IN2 17 
0OF C18 C18 C 0 1 Y N N 9.804  33.292 24.208 -0.727 4.175  -1.826 C18 IN2 18 
0OF C19 C19 C 0 1 Y N N 9.126  32.806 23.093 -0.562 2.821  -1.606 C19 IN2 19 
0OF C20 C20 C 0 1 N N N 4.187  35.074 22.163 1.033  1.574  3.168  C20 IN2 20 
0OF F21 F21 F 0 1 N N N 5.192  35.760 22.766 0.340  2.579  3.852  F21 IN2 21 
0OF F22 F22 F 0 1 N N N 3.071  35.230 22.921 1.724  0.776  4.086  F22 IN2 22 
0OF F23 F23 F 0 1 N N N 3.927  35.712 20.995 1.942  2.157  2.279  F23 IN2 23 
0OF C24 C24 C 0 1 N N N 4.242  28.557 21.930 -3.801 -2.150 1.127  C24 IN2 24 
0OF C25 C25 C 0 1 N N N 4.199  28.674 23.457 -5.004 -1.235 0.889  C25 IN2 25 
0OF C26 C26 C 0 1 Y N N 8.042  29.476 18.870 -0.147 -1.971 -1.241 C26 IN2 26 
0OF C27 C27 C 0 1 Y N N 7.825  29.955 17.567 -0.020 -3.112 -0.471 C27 IN2 27 
0OF C28 C28 C 0 1 Y N N 8.564  29.419 16.515 1.209  -3.452 0.077  C28 IN2 28 
0OF C29 C29 C 0 1 Y N N 9.502  28.429 16.734 2.313  -2.647 -0.147 C29 IN2 29 
0OF C30 C30 C 0 1 Y N N 9.746  27.929 18.016 2.186  -1.497 -0.922 C30 IN2 30 
0OF C31 C31 C 0 1 Y N N 9.003  28.472 19.083 0.949  -1.163 -1.469 C31 IN2 31 
0OF O32 O32 O 0 1 N N N 8.347  29.890 15.250 1.329  -4.575 0.833  O32 IN2 32 
0OF C33 C33 C 0 1 Y N N 10.764 26.883 18.185 3.366  -0.630 -1.166 C33 IN2 33 
0OF C34 C34 C 0 1 Y N N 11.266 26.191 17.074 3.248  0.526  -1.936 C34 IN2 34 
0OF N35 N35 N 0 1 Y N N 12.212 25.215 17.129 4.294  1.297  -2.152 N35 IN2 35 
0OF C36 C36 C 0 1 Y N N 12.687 24.912 18.351 5.483  1.012  -1.657 C36 IN2 36 
0OF C37 C37 C 0 1 Y N N 12.267 25.524 19.517 5.681  -0.117 -0.884 C37 IN2 37 
0OF C38 C38 C 0 1 Y N N 11.292 26.519 19.429 4.611  -0.956 -0.623 C38 IN2 38 
0OF H1  H1  H 0 1 N N N 6.633  30.879 19.652 -1.587 -2.080 -2.816 H1  IN2 39 
0OF H2  H2  H 0 1 N N N 6.559  33.774 22.388 0.164  1.926  0.644  H2  IN2 40 
0OF H3  H3  H 0 1 N N N 2.435  33.198 21.425 -0.250 -0.653 4.007  H3  IN2 41 
0OF H4  H4  H 0 1 N N N 2.846  30.785 21.065 -1.843 -2.035 2.753  H4  IN2 42 
0OF H5  H5  H 0 1 N N N 6.978  30.710 24.675 -3.679 2.076  -0.523 H5  IN2 43 
0OF H6  H6  H 0 1 N N N 8.170  31.591 26.647 -3.959 4.491  -0.908 H6  IN2 44 
0OF H7  H7  H 0 1 N N N 9.987  33.250 26.347 -2.072 5.833  -1.742 H7  IN2 45 
0OF H8  H8  H 0 1 N N N 10.602 34.008 24.080 0.099  4.766  -2.192 H8  IN2 46 
0OF H9  H9  H 0 1 N N N 9.397  33.153 22.107 0.392  2.354  -1.800 H9  IN2 47 
0OF H10 H10 H 0 1 N N N 3.236  28.754 21.531 -4.053 -3.167 0.827  H10 IN2 48 
0OF H11 H11 H 0 1 N N N 4.549  27.536 21.661 -3.539 -2.137 2.185  H11 IN2 49 
0OF H12 H12 H 0 1 N N N 3.482  27.944 23.861 -5.874 -1.635 1.408  H12 IN2 50 
0OF H13 H13 H 0 1 N N N 5.199  28.472 23.868 -4.782 -0.237 1.267  H13 IN2 51 
0OF H14 H14 H 0 1 N N N 3.886  29.690 23.738 -5.212 -1.180 -0.180 H14 IN2 52 
0OF H15 H15 H 0 1 N N N 7.094  30.729 17.383 -0.881 -3.741 -0.295 H15 IN2 53 
0OF H16 H16 H 0 1 N N N 10.058 28.033 15.897 3.270  -2.909 0.279  H16 IN2 54 
0OF H17 H17 H 0 1 N N N 9.175  28.109 20.086 0.848  -0.275 -2.074 H17 IN2 55 
0OF H18 H18 H 0 1 N N N 7.676  30.562 15.273 1.170  -4.433 1.776  H18 IN2 56 
0OF H19 H19 H 0 1 N N N 10.873 26.452 16.103 2.290  0.792  -2.358 H19 IN2 57 
0OF H20 H20 H 0 1 N N N 13.442 24.144 18.425 6.314  1.671  -1.859 H20 IN2 58 
0OF H21 H21 H 0 1 N N N 12.683 25.239 20.472 6.660  -0.340 -0.484 H21 IN2 59 
0OF H22 H22 H 0 1 N N N 10.943 27.010 20.325 4.737  -1.842 -0.018 H22 IN2 60 
# 
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 
0OF O32 C28 SING N N 1  
0OF C28 C29 DOUB Y N 2  
0OF C28 C27 SING Y N 3  
0OF C29 C30 SING Y N 4  
0OF C34 N35 DOUB Y N 5  
0OF C34 C33 SING Y N 6  
0OF N35 C36 SING Y N 7  
0OF C27 C26 DOUB Y N 8  
0OF C30 C33 SING N N 9  
0OF C30 C31 DOUB Y N 10 
0OF C33 C38 DOUB Y N 11 
0OF C36 C37 DOUB Y N 12 
0OF C26 C31 SING Y N 13 
0OF C26 C1  SING N N 14 
0OF C38 C37 SING Y N 15 
0OF C1  C2  SING N N 16 
0OF C1  C7  SING N N 17 
0OF O8  C2  DOUB N N 18 
0OF C2  N3  SING N N 19 
0OF F23 C20 SING N N 20 
0OF C7  O9  DOUB N N 21 
0OF C7  N6  SING N N 22 
0OF N3  C4  SING N N 23 
0OF N3  C24 SING N N 24 
0OF C13 C4  DOUB Y N 25 
0OF C13 C12 SING Y N 26 
0OF C4  C5  SING Y N 27 
0OF C12 C11 DOUB Y N 28 
0OF C24 C25 SING N N 29 
0OF C5  N6  SING N N 30 
0OF C5  C10 DOUB Y N 31 
0OF C11 C10 SING Y N 32 
0OF C11 C20 SING N N 33 
0OF N6  C14 SING N N 34 
0OF C20 F21 SING N N 35 
0OF C20 F22 SING N N 36 
0OF C19 C14 DOUB Y N 37 
0OF C19 C18 SING Y N 38 
0OF C14 C15 SING Y N 39 
0OF C18 C17 DOUB Y N 40 
0OF C15 C16 DOUB Y N 41 
0OF C17 C16 SING Y N 42 
0OF C1  H1  SING N N 43 
0OF C10 H2  SING N N 44 
0OF C12 H3  SING N N 45 
0OF C13 H4  SING N N 46 
0OF C15 H5  SING N N 47 
0OF C16 H6  SING N N 48 
0OF C17 H7  SING N N 49 
0OF C18 H8  SING N N 50 
0OF C19 H9  SING N N 51 
0OF C24 H10 SING N N 52 
0OF C24 H11 SING N N 53 
0OF C25 H12 SING N N 54 
0OF C25 H13 SING N N 55 
0OF C25 H14 SING N N 56 
0OF C27 H15 SING N N 57 
0OF C29 H16 SING N N 58 
0OF C31 H17 SING N N 59 
0OF O32 H18 SING N N 60 
0OF C34 H19 SING N N 61 
0OF C36 H20 SING N N 62 
0OF C37 H21 SING N N 63 
0OF C38 H22 SING N N 64 
# 
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 
0OF SMILES           ACDLabs              12.01 "FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc(c2cccnc2)cc(O)c3)c4ccccc4)c5"                                                                                                           
0OF InChI            InChI                1.03  "InChI=1S/C29H22F3N3O3/c1-2-34-24-11-10-21(29(30,31)32)16-25(24)35(22-8-4-3-5-9-22)28(38)26(27(34)37)20-13-19(14-23(36)15-20)18-7-6-12-33-17-18/h3-17,26,36H,2H2,1H3/t26-/m0/s1" 
0OF InChIKey         InChI                1.03  XKOABKQMKVLVHH-SANMLTNESA-N                                                                                                                                                      
0OF SMILES_CANONICAL CACTVS               3.370 "CCN1C(=O)[C@@H](C(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5"                                                                                                      
0OF SMILES           CACTVS               3.370 "CCN1C(=O)[CH](C(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5"                                                                                                        
0OF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN1c2ccc(cc2N(C(=O)[C@H](C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5)C(F)(F)F"                                                                                                         
0OF SMILES           "OpenEye OEToolkits" 1.7.6 "CCN1c2ccc(cc2N(C(=O)C(C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5)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 
0OF "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione" 
0OF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-1-ethyl-3-(3-oxidanyl-5-pyridin-3-yl-phenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0OF "Create component" 2012-04-03 RCSB 
# 
