data_T50
# 
_chem_comp.id                                    T50 
_chem_comp.name                                  1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL-1H-BENZIMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H14 F4 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-11 
_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                        370.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T50 
_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        2B6A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
T50 N1   N1   N 0 1 Y N N 146.235 -25.585 75.002 0.634  0.160  -0.684 N1   T50 1  
T50 C2   C2   C 0 1 Y N N 145.985 -25.428 73.703 -0.025 1.223  -0.128 C2   T50 2  
T50 N3   N3   N 0 1 Y N N 145.100 -26.278 73.302 0.839  2.055  0.399  N3   T50 3  
T50 C4   C4   C 0 1 Y N N 143.758 -28.153 74.464 3.363  2.061  0.567  C4   T50 4  
T50 C5   C5   C 0 1 Y N N 143.608 -28.779 75.765 4.484  1.336  0.233  C5   T50 5  
T50 C6   C6   C 0 1 Y N N 144.399 -28.331 76.918 4.368  0.135  -0.451 C6   T50 6  
T50 C7   C7   C 0 1 Y N N 145.338 -27.242 76.775 3.128  -0.351 -0.807 C7   T50 7  
T50 C8   C8   C 0 1 Y N N 145.464 -26.624 75.468 1.986  0.365  -0.479 C8   T50 8  
T50 C9   C9   C 0 1 Y N N 144.703 -27.078 74.355 2.096  1.580  0.220  C9   T50 9  
T50 C17  C17  C 0 1 Y N N 146.599 -24.421 72.722 -1.492 1.404  -0.122 C17  T50 10 
T50 C18  C18  C 0 1 Y N N 145.797 -23.467 72.015 -2.204 1.405  -1.325 C18  T50 11 
T50 C4A  C4A  C 0 1 N N N 142.926 -28.633 73.245 3.499  3.364  1.311  C4A  T50 12 
T50 C19  C19  C 0 1 Y N N 146.367 -22.559 71.093 -3.576 1.570  -1.311 C19  T50 13 
T50 C20  C20  C 0 1 Y N N 147.792 -22.588 70.851 -4.244 1.744  -0.112 C20  T50 14 
T50 C21  C21  C 0 1 Y N N 148.614 -23.537 71.563 -3.545 1.750  1.082  C21  T50 15 
T50 C22  C22  C 0 1 Y N N 147.991 -24.438 72.493 -2.173 1.581  1.085  C22  T50 16 
T50 F1   F1   F 0 1 N N N 144.506 -23.434 72.231 -1.554 1.235  -2.497 F1   T50 17 
T50 F2   F2   F 0 1 N N N 148.716 -25.301 73.161 -1.493 1.588  2.252  F2   T50 18 
T50 C10  C10  C 0 1 N N N 147.152 -24.805 75.805 0.022  -0.982 -1.368 C10  T50 19 
T50 C11  C11  C 0 1 Y N N 146.434 -23.755 76.672 -0.215 -2.093 -0.377 C11  T50 20 
T50 C12  C12  C 0 1 Y N N 145.841 -22.582 76.136 0.762  -3.049 -0.161 C12  T50 21 
T50 C13  C13  C 0 1 Y N N 145.206 -21.637 76.996 0.544  -4.065 0.754  C13  T50 22 
T50 C14  C14  C 0 1 Y N N 145.170 -21.863 78.405 -0.652 -4.132 1.443  C14  T50 23 
T50 C15  C15  C 0 1 Y N N 145.763 -23.044 78.932 -1.631 -3.181 1.223  C15  T50 24 
T50 C16  C16  C 0 1 Y N N 146.388 -23.976 78.057 -1.413 -2.160 0.313  C16  T50 25 
T50 F3   F3   F 0 1 N N N 145.873 -22.352 74.813 1.931  -2.984 -0.833 F3   T50 26 
T50 F4   F4   F 0 1 N N N 146.937 -25.074 78.538 -2.370 -1.231 0.099  F4   T50 27 
T50 H5   H5   H 0 1 N N N 142.885 -29.604 75.878 5.461  1.705  0.506  H5   T50 28 
T50 H6   H6   H 0 1 N N N 144.286 -28.817 77.901 5.257  -0.424 -0.708 H6   T50 29 
T50 H7   H7   H 0 1 N N N 145.937 -26.894 77.633 3.045  -1.287 -1.341 H7   T50 30 
T50 H4A1 1H4A H 0 0 N N N 143.041 -28.152 72.245 3.591  4.182  0.596  H4A1 T50 31 
T50 H4A2 2H4A H 0 0 N N N 143.091 -29.728 73.123 2.617  3.522  1.932  H4A2 T50 32 
T50 H4A3 3H4A H 0 0 N N N 141.847 -28.594 73.525 4.387  3.332  1.942  H4A3 T50 33 
T50 H19  H19  H 0 1 N N N 145.711 -21.840 70.571 -4.129 1.566  -2.239 H19  T50 34 
T50 H20  H20  H 0 1 N N N 148.248 -21.891 70.128 -5.315 1.876  -0.108 H20  T50 35 
T50 H21  H21  H 0 1 N N N 149.704 -23.573 71.398 -4.073 1.887  2.014  H21  T50 36 
T50 H101 1H10 H 0 0 N N N 147.799 -25.464 76.428 -0.928 -0.677 -1.806 H101 T50 37 
T50 H102 2H10 H 0 0 N N N 147.937 -24.331 75.170 0.689  -1.334 -2.155 H102 T50 38 
T50 H13  H13  H 0 1 N N N 144.742 -20.730 76.571 1.308  -4.809 0.927  H13  T50 39 
T50 H14  H14  H 0 1 N N N 144.689 -21.133 79.078 -0.823 -4.928 2.153  H14  T50 40 
T50 H15  H15  H 0 1 N N N 145.738 -23.236 80.017 -2.565 -3.234 1.762  H15  T50 41 
# 
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 
T50 N1  C2   SING Y N 1  
T50 N1  C8   SING Y N 2  
T50 N1  C10  SING N N 3  
T50 C2  N3   DOUB Y N 4  
T50 C2  C17  SING N N 5  
T50 N3  C9   SING Y N 6  
T50 C4  C5   DOUB Y N 7  
T50 C4  C9   SING Y N 8  
T50 C4  C4A  SING N N 9  
T50 C5  C6   SING Y N 10 
T50 C5  H5   SING N N 11 
T50 C6  C7   DOUB Y N 12 
T50 C6  H6   SING N N 13 
T50 C7  C8   SING Y N 14 
T50 C7  H7   SING N N 15 
T50 C8  C9   DOUB Y N 16 
T50 C17 C18  SING Y N 17 
T50 C17 C22  DOUB Y N 18 
T50 C18 C19  DOUB Y N 19 
T50 C18 F1   SING N N 20 
T50 C4A H4A1 SING N N 21 
T50 C4A H4A2 SING N N 22 
T50 C4A H4A3 SING N N 23 
T50 C19 C20  SING Y N 24 
T50 C19 H19  SING N N 25 
T50 C20 C21  DOUB Y N 26 
T50 C20 H20  SING N N 27 
T50 C21 C22  SING Y N 28 
T50 C21 H21  SING N N 29 
T50 C22 F2   SING N N 30 
T50 C10 C11  SING N N 31 
T50 C10 H101 SING N N 32 
T50 C10 H102 SING N N 33 
T50 C11 C12  SING Y N 34 
T50 C11 C16  DOUB Y N 35 
T50 C12 C13  DOUB Y N 36 
T50 C12 F3   SING N N 37 
T50 C13 C14  SING Y N 38 
T50 C13 H13  SING N N 39 
T50 C14 C15  DOUB Y N 40 
T50 C14 H14  SING N N 41 
T50 C15 C16  SING Y N 42 
T50 C15 H15  SING N N 43 
T50 C16 F4   SING N N 44 
# 
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 
T50 SMILES           ACDLabs              10.04 Fc1cccc(F)c1Cn2c4cccc(c4nc2c3c(F)cccc3F)C                                                                               
T50 InChI            InChI                1.02b InChI=1/C21H14F4N2/c1-12-5-2-10-18-20(12)26-21(19-16(24)8-4-9-17(19)25)27(18)11-13-14(22)6-3-7-15(13)23/h2-10H,11H2,1H3 
T50 InChIKey         InChI                1.02b JIYRSPUMGRIYBL-UHFFFAOYAP                                                                                               
T50 SMILES_CANONICAL CACTVS               3.341 Cc1cccc2n(Cc3c(F)cccc3F)c(nc12)c4c(F)cccc4F                                                                             
T50 SMILES           CACTVS               3.341 Cc1cccc2n(Cc3c(F)cccc3F)c(nc12)c4c(F)cccc4F                                                                             
T50 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1nc(n2Cc3c(cccc3F)F)c4c(cccc4F)F                                                                               
T50 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1nc(n2Cc3c(cccc3F)F)c4c(cccc4F)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 
T50 "SYSTEMATIC NAME" ACDLabs              10.04 1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-methyl-1H-benzimidazole      
T50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-methyl-benzimidazole 
# 
