data_9LY
# 
_chem_comp.id                                    9LY 
_chem_comp.name                                  "(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H32 F2 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-19 
_chem_comp.pdbx_modified_date                    2017-06-30 
_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                        518.601 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9LY 
_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        5Q0Y 
_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 
9LY C4  C1  C 0 1 Y N N 10.830 26.596 2.564  -3.809 2.987  -1.090 C4  9LY 1  
9LY C7  C2  C 0 1 Y N N 11.958 25.872 2.958  -2.641 2.347  -0.665 C7  9LY 2  
9LY C8  C3  C 0 1 Y N N 11.848 24.928 3.971  -2.697 1.004  -0.254 C8  9LY 3  
9LY C13 C4  C 0 1 N N N 13.505 23.741 6.560  -2.186 -1.507 0.939  C13 9LY 4  
9LY C17 C5  C 0 1 N N N 14.345 22.810 7.445  -1.724 -2.865 1.470  C17 9LY 5  
9LY C20 C6  C 0 1 N N N 13.848 25.602 8.299  -4.244 -1.656 2.347  C20 9LY 6  
9LY C21 C7  C 0 1 N N N 13.954 25.188 6.791  -3.023 -0.800 2.007  C21 9LY 7  
9LY C22 C8  C 0 1 N N N 13.106 19.751 2.120  2.172  -4.185 -0.654 C22 9LY 8  
9LY C24 C9  C 0 1 N N N 11.350 18.951 0.500  4.274  -3.865 -1.966 C24 9LY 9  
9LY C26 C10 C 0 1 N N N 10.903 20.993 1.967  2.856  -1.894 -1.380 C26 9LY 10 
9LY C28 C11 C 0 1 Y N N 15.367 24.745 3.049  0.833  1.824  0.164  C28 9LY 11 
9LY F5  F1  F 0 1 N N N 8.537  26.999 2.868  -6.130 2.916  -1.512 F5  9LY 12 
9LY C1  C12 C 0 1 Y N N 9.643  26.326 3.215  -5.002 2.297  -1.102 C1  9LY 13 
9LY N10 N1  N 0 1 Y N N 13.277 25.927 2.488  -1.351 2.750  -0.545 N10 9LY 14 
9LY C38 C13 C 0 1 Y N N 13.935 25.043 3.209  -0.621 1.759  -0.094 C38 9LY 15 
9LY C29 C14 C 0 1 Y N N 16.367 25.389 3.773  1.406  1.070  1.196  C29 9LY 16 
9LY C30 C15 C 0 1 Y N N 17.699 25.047 3.583  2.770  1.164  1.398  C30 9LY 17 
9LY C31 C16 C 0 1 Y N N 17.981 24.046 2.652  3.523  1.995  0.576  C31 9LY 18 
9LY N32 N2  N 0 1 Y N N 17.046 23.395 1.941  2.951  2.695  -0.392 N32 9LY 19 
9LY C27 C17 C 0 1 Y N N 15.756 23.752 2.150  1.656  2.632  -0.622 C27 9LY 20 
9LY N33 N3  N 0 1 Y N N 19.318 23.628 2.403  4.901  2.095  0.775  N33 9LY 21 
9LY C34 C18 C 0 1 Y N N 19.750 22.706 1.508  5.760  2.866  0.059  C34 9LY 22 
9LY C35 C19 C 0 1 Y N N 21.104 22.636 1.638  7.000  2.678  0.566  C35 9LY 23 
9LY C36 C20 C 0 1 Y N N 21.421 23.544 2.643  6.900  1.766  1.623  C36 9LY 24 
9LY N37 N4  N 0 1 Y N N 20.352 24.156 3.124  5.645  1.421  1.753  N37 9LY 25 
9LY N9  N5  N 0 1 Y N N 13.134 24.405 4.126  -1.407 0.655  0.102  N9  9LY 26 
9LY C11 C21 C 0 1 N N S 13.582 23.341 5.067  -0.965 -0.650 0.598  C11 9LY 27 
9LY C18 C22 C 0 1 N N N 14.176 23.154 8.936  -2.945 -3.722 1.810  C18 9LY 28 
9LY C19 C23 C 0 1 N N N 14.589 24.602 9.223  -3.782 -3.015 2.878  C19 9LY 29 
9LY C12 C24 C 0 1 N N N 12.847 22.015 4.730  -0.148 -1.340 -0.464 C12 9LY 30 
9LY O14 O1  O 0 1 N N N 12.427 21.267 5.605  -0.336 -1.086 -1.635 O14 9LY 31 
9LY N15 N6  N 0 1 N N N 12.711 21.767 3.430  0.793  -2.240 -0.113 N15 9LY 32 
9LY C16 C25 C 0 1 N N N 12.063 20.584 2.881  1.666  -2.823 -1.134 C16 9LY 33 
9LY C23 C26 C 0 1 N N N 12.474 18.539 1.431  3.084  -4.795 -1.720 C23 9LY 34 
9LY C25 C27 C 0 1 N N N 10.276 19.756 1.258  3.767  -2.504 -2.446 C25 9LY 35 
9LY C3  C28 C 0 1 Y N N 10.659 24.655 4.628  -3.906 0.324  -0.271 C3  9LY 36 
9LY C2  C29 C 0 1 Y N N 9.561  25.376 4.224  -5.051 0.968  -0.694 C2  9LY 37 
9LY F6  F2  F 0 1 N N N 8.367  25.151 4.821  -6.228 0.304  -0.710 F6  9LY 38 
9LY H1  H1  H 0 1 N N N 10.885 27.338 1.781  -3.778 4.020  -1.403 H1  9LY 39 
9LY H2  H2  H 0 1 N N N 12.455 23.656 6.878  -2.789 -1.653 0.042  H2  9LY 40 
9LY H3  H3  H 0 1 N N N 14.024 21.771 7.278  -1.128 -3.369 0.709  H3  9LY 41 
9LY H4  H4  H 0 1 N N N 15.405 22.915 7.171  -1.121 -2.719 2.366  H4  9LY 42 
9LY H5  H5  H 0 1 N N N 14.292 26.601 8.426  -4.840 -1.153 3.108  H5  9LY 43 
9LY H6  H6  H 0 1 N N N 12.787 25.633 8.586  -4.847 -1.803 1.451  H6  9LY 44 
9LY H7  H7  H 0 1 N N N 15.000 25.291 6.467  -2.420 -0.654 2.903  H7  9LY 45 
9LY H8  H8  H 0 1 N N N 13.317 25.857 6.193  -3.352 0.168  1.628  H8  9LY 46 
9LY H9  H9  H 0 1 N N N 13.868 19.399 2.831  2.732  -4.058 0.273  H9  9LY 47 
9LY H10 H10 H 0 1 N N N 13.581 20.386 1.358  1.324  -4.847 -0.479 H10 9LY 48 
9LY H11 H11 H 0 1 N N N 10.889 18.049 0.071  4.834  -3.739 -1.039 H11 9LY 49 
9LY H12 H12 H 0 1 N N N 11.762 19.572 -0.309 4.924  -4.300 -2.726 H12 9LY 50 
9LY H13 H13 H 0 1 N N N 11.277 21.691 1.204  2.495  -0.924 -1.722 H13 9LY 51 
9LY H14 H14 H 0 1 N N N 10.129 21.490 2.571  3.415  -1.767 -0.453 H14 9LY 52 
9LY H15 H15 H 0 1 N N N 16.105 26.158 4.485  0.797  0.433  1.820  H15 9LY 53 
9LY H16 H16 H 0 1 N N N 18.487 25.537 4.135  3.245  0.598  2.185  H16 9LY 54 
9LY H17 H17 H 0 1 N N N 14.987 23.240 1.590  1.226  3.217  -1.421 H17 9LY 55 
9LY H18 H18 H 0 1 N N N 19.138 22.137 0.824  5.500  3.512  -0.767 H18 9LY 56 
9LY H19 H19 H 0 1 N N N 21.785 22.010 1.081  7.907  3.148  0.217  H19 9LY 57 
9LY H20 H20 H 0 1 N N N 22.427 23.728 2.991  7.719  1.411  2.232  H20 9LY 58 
9LY H21 H21 H 0 1 N N N 14.646 23.160 4.855  -0.357 -0.513 1.492  H21 9LY 59 
9LY H22 H22 H 0 1 N N N 13.121 23.020 9.218  -3.548 -3.868 0.914  H22 9LY 60 
9LY H23 H23 H 0 1 N N N 14.804 22.477 9.534  -2.616 -4.690 2.189  H23 9LY 61 
9LY H24 H24 H 0 1 N N N 15.672 24.703 9.062  -3.179 -2.869 3.774  H24 9LY 62 
9LY H25 H25 H 0 1 N N N 14.351 24.840 10.270 -4.652 -3.625 3.121  H25 9LY 63 
9LY H26 H26 H 0 1 N N N 13.079 22.438 2.786  0.891  -2.500 0.817  H26 9LY 64 
9LY H27 H27 H 0 1 N N N 11.661 19.972 3.702  1.106  -2.950 -2.061 H27 9LY 65 
9LY H28 H28 H 0 1 N N N 12.072 17.861 2.198  3.445  -5.765 -1.378 H28 9LY 66 
9LY H29 H29 H 0 1 N N N 13.247 18.016 0.848  2.525  -4.922 -2.647 H29 9LY 67 
9LY H30 H30 H 0 1 N N N 9.513  20.099 0.544  4.615  -1.842 -2.621 H30 9LY 68 
9LY H31 H31 H 0 1 N N N 9.807  19.108 2.013  3.208  -2.631 -3.373 H31 9LY 69 
9LY H32 H32 H 0 1 N N N 10.598 23.917 5.414  -3.951 -0.708 0.045  H32 9LY 70 
# 
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 
9LY C24 C25 SING N N 1  
9LY C24 C23 SING N N 2  
9LY C25 C26 SING N N 3  
9LY C23 C22 SING N N 4  
9LY C34 C35 DOUB Y N 5  
9LY C34 N33 SING Y N 6  
9LY C35 C36 SING Y N 7  
9LY N32 C27 DOUB Y N 8  
9LY N32 C31 SING Y N 9  
9LY C26 C16 SING N N 10 
9LY C22 C16 SING N N 11 
9LY C27 C28 SING Y N 12 
9LY N33 C31 SING N N 13 
9LY N33 N37 SING Y N 14 
9LY N10 C7  SING Y N 15 
9LY N10 C38 DOUB Y N 16 
9LY C4  C7  DOUB Y N 17 
9LY C4  C1  SING Y N 18 
9LY C36 N37 DOUB Y N 19 
9LY C31 C30 DOUB Y N 20 
9LY F5  C1  SING N N 21 
9LY C16 N15 SING N N 22 
9LY C7  C8  SING Y N 23 
9LY C28 C38 SING N N 24 
9LY C28 C29 DOUB Y N 25 
9LY C38 N9  SING Y N 26 
9LY C1  C2  DOUB Y N 27 
9LY N15 C12 SING N N 28 
9LY C30 C29 SING Y N 29 
9LY C8  N9  SING Y N 30 
9LY C8  C3  DOUB Y N 31 
9LY N9  C11 SING N N 32 
9LY C2  C3  SING Y N 33 
9LY C2  F6  SING N N 34 
9LY C12 C11 SING N N 35 
9LY C12 O14 DOUB N N 36 
9LY C11 C13 SING N N 37 
9LY C13 C21 SING N N 38 
9LY C13 C17 SING N N 39 
9LY C21 C20 SING N N 40 
9LY C17 C18 SING N N 41 
9LY C20 C19 SING N N 42 
9LY C18 C19 SING N N 43 
9LY C4  H1  SING N N 44 
9LY C13 H2  SING N N 45 
9LY C17 H3  SING N N 46 
9LY C17 H4  SING N N 47 
9LY C20 H5  SING N N 48 
9LY C20 H6  SING N N 49 
9LY C21 H7  SING N N 50 
9LY C21 H8  SING N N 51 
9LY C22 H9  SING N N 52 
9LY C22 H10 SING N N 53 
9LY C24 H11 SING N N 54 
9LY C24 H12 SING N N 55 
9LY C26 H13 SING N N 56 
9LY C26 H14 SING N N 57 
9LY C29 H15 SING N N 58 
9LY C30 H16 SING N N 59 
9LY C27 H17 SING N N 60 
9LY C34 H18 SING N N 61 
9LY C35 H19 SING N N 62 
9LY C36 H20 SING N N 63 
9LY C11 H21 SING N N 64 
9LY C18 H22 SING N N 65 
9LY C18 H23 SING N N 66 
9LY C19 H24 SING N N 67 
9LY C19 H25 SING N N 68 
9LY N15 H26 SING N N 69 
9LY C16 H27 SING N N 70 
9LY C23 H28 SING N N 71 
9LY C23 H29 SING N N 72 
9LY C25 H30 SING N N 73 
9LY C25 H31 SING N N 74 
9LY C3  H32 SING N N 75 
# 
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 
9LY SMILES           ACDLabs              12.01 "c6c3c(n(c(c1ccc(nc1)n2nccc2)n3)C(C4CCCCC4)C(=O)NC5CCCCC5)cc(c6F)F"                                                                                                                                
9LY InChI            InChI                1.03  "InChI=1S/C29H32F2N6O/c30-22-16-24-25(17-23(22)31)37(28(35-24)20-12-13-26(32-18-20)36-15-7-14-33-36)27(19-8-3-1-4-9-19)29(38)34-21-10-5-2-6-11-21/h7,12-19,21,27H,1-6,8-11H2,(H,34,38)/t27-/m0/s1" 
9LY InChIKey         InChI                1.03  BAGJAPIDXZLKQM-MHZLTWQESA-N                                                                                                                                                                        
9LY SMILES_CANONICAL CACTVS               3.385 "Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(nc5)n6cccn6"                                                                                                                               
9LY SMILES           CACTVS               3.385 "Fc1cc2nc(n([CH](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(nc5)n6cccn6"                                                                                                                                 
9LY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)c2ccc(cn2)c3nc4cc(c(cc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6)F)F"                                                                                                                             
9LY SMILES           "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)c2ccc(cn2)c3nc4cc(c(cc4n3C(C5CCCCC5)C(=O)NC6CCCCC6)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 
9LY "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide"      
9LY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[5,6-bis(fluoranyl)-2-(6-pyrazol-1-ylpyridin-3-yl)benzimidazol-1-yl]-~{N},2-dicyclohexyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9LY "Create component" 2017-05-19 RCSB 
9LY "Initial release"  2017-07-05 RCSB 
# 
