data_96L
# 
_chem_comp.id                                    96L 
_chem_comp.name                                  "(1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H39 F N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-10 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        562.681 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     96L 
_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        7Q6T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
96L C1  C1  C 0 1 Y N N 13.807 25.538 33.112 1.135  -4.374 0.711  C1  96L 1  
96L C2  C2  C 0 1 Y N N 14.950 23.954 34.123 -0.676 -3.292 0.158  C2  96L 2  
96L C3  C3  C 0 1 Y N N 13.947 22.021 32.375 0.582  -0.873 -0.256 C3  96L 3  
96L N6  N1  N 0 1 N N N 12.161 20.862 31.106 2.558  0.576  -0.161 N6  96L 4  
96L C7  C4  C 0 1 N N N 16.354 20.251 36.677 -3.985 -0.298 0.389  C7  96L 5  
96L C8  C5  C 0 1 N N N 17.073 18.895 36.793 -4.852 0.886  -0.045 C8  96L 6  
96L C9  C6  C 0 1 N N N 18.947 19.704 35.511 -5.708 -0.361 -1.939 C9  96L 7  
96L C10 C7  C 0 1 N N N 18.324 21.086 35.380 -4.866 -1.582 -1.561 C10 96L 8  
96L C11 C8  C 0 1 N N N 19.208 17.751 36.914 -6.978 1.490  -1.034 C11 96L 9  
96L C12 C9  C 0 1 N N N 20.667 17.780 37.559 -7.654 1.965  0.254  C12 96L 10 
96L C13 C10 C 0 1 N N N 20.682 18.428 38.943 -8.700 3.030  -0.082 C13 96L 11 
96L C14 C11 C 0 1 N N N 21.695 18.441 36.692 -8.335 0.779  0.939  C14 96L 12 
96L C15 C12 C 0 1 N N N 13.462 20.948 31.444 1.256  0.428  -0.479 C15 96L 13 
96L C16 C13 C 0 1 N N S 11.115 21.624 31.804 3.382  -0.529 0.374  C16 96L 14 
96L C19 C14 C 0 1 Y N N 9.576  22.805 28.496 6.263  0.148  -1.937 C19 96L 15 
96L C20 C15 C 0 1 Y N N 9.382  22.348 27.203 6.934  1.234  -2.462 C20 96L 16 
96L C21 C16 C 0 1 Y N N 9.932  21.149 26.805 6.418  2.506  -2.299 C21 96L 17 
96L C22 C17 C 0 1 Y N N 10.711 20.417 27.686 5.235  2.681  -1.610 C22 96L 18 
96L C24 C18 C 0 1 N N R 11.775 20.028 29.939 3.281  1.852  -0.323 C24 96L 19 
96L C27 C19 C 0 1 N N N 11.492 17.703 31.065 2.359  2.828  1.786  C27 96L 20 
96L O1  O1  O 0 1 N N N 9.043  21.145 32.901 4.656  -0.823 2.316  O1  96L 21 
96L C26 C20 C 0 1 N N N 9.913  20.760 32.120 4.133  -0.018 1.575  C26 96L 22 
96L N7  N2  N 0 1 N N N 9.855  19.582 31.495 4.249  1.280  1.862  N7  96L 23 
96L C25 C21 C 0 1 N N R 10.793 18.973 30.541 3.633  2.357  1.082  C25 96L 24 
96L C29 C22 C 0 1 N N N 12.540 17.137 30.105 2.717  3.400  3.159  C29 96L 25 
96L C28 C23 C 0 1 N N N 12.060 17.836 32.484 1.681  3.910  0.944  C28 96L 26 
96L C23 C24 C 0 1 Y N N 10.931 20.866 28.989 4.561  1.591  -1.079 C23 96L 27 
96L C18 C25 C 0 1 Y N N 10.350 22.083 29.403 5.071  0.322  -1.245 C18 96L 28 
96L C17 C26 C 0 1 N N N 10.530 22.639 30.799 4.386  -0.904 -0.721 C17 96L 29 
96L O   O2  O 0 1 N N N 14.332 20.220 30.999 0.636  1.361  -0.948 O   96L 30 
96L N3  N3  N 0 1 Y N N 13.548 23.273 32.195 1.292  -1.917 0.117  N3  96L 31 
96L N2  N4  N 0 1 Y N N 14.060 24.188 33.091 0.681  -3.153 0.334  N2  96L 32 
96L C   C27 C 0 1 N N N 12.954 26.230 32.113 2.563  -4.735 1.030  C   96L 33 
96L C4  C28 C 0 1 Y N N 14.879 21.677 33.397 -0.809 -0.976 -0.447 C4  96L 34 
96L C5  C29 C 0 1 Y N N 15.378 22.592 34.287 -1.441 -2.173 -0.243 C5  96L 35 
96L N1  N5  N 0 1 Y N N 15.206 25.099 34.739 -0.970 -4.552 0.429  N1  96L 36 
96L N   N6  N 0 1 Y N N 14.525 26.103 34.047 0.104  -5.182 0.754  N   96L 37 
96L N4  N7  N 0 1 N N N 16.202 22.304 35.301 -2.814 -2.286 -0.428 N4  96L 38 
96L C6  C30 C 0 1 N N N 16.808 20.981 35.424 -3.596 -1.118 -0.844 C6  96L 39 
96L N5  N8  N 0 1 N N N 18.542 19.055 36.772 -6.055 0.389  -0.726 N5  96L 40 
96L F   F1  F 0 1 N N N 21.059 16.455 37.692 -6.692 2.510  1.112  F   96L 41 
96L H1  H1  H 0 1 N N N 16.589 20.864 37.560 -3.085 0.071  0.880  H1  96L 42 
96L H2  H2  H 0 1 N N N 15.268 20.083 36.626 -4.546 -0.925 1.082  H2  96L 43 
96L H3  H3  H 0 1 N N N 16.780 18.415 37.738 -5.143 1.464  0.832  H3  96L 44 
96L H4  H4  H 0 1 N N N 16.771 18.257 35.949 -4.286 1.520  -0.727 H4  96L 45 
96L H5  H5  H 0 1 N N N 18.620 19.081 34.665 -5.137 0.279  -2.611 H5  96L 46 
96L H6  H6  H 0 1 N N N 20.043 19.801 35.493 -6.620 -0.689 -2.437 H6  96L 47 
96L H7  H7  H 0 1 N N N 18.630 21.534 34.423 -5.442 -2.230 -0.900 H7  96L 48 
96L H8  H8  H 0 1 N N N 18.669 21.721 36.209 -4.595 -2.131 -2.463 H8  96L 49 
96L H9  H9  H 0 1 N N N 18.572 17.115 37.547 -7.736 1.143  -1.736 H9  96L 50 
96L H10 H10 H 0 1 N N N 19.291 17.304 35.912 -6.422 2.316  -1.479 H10 96L 51 
96L H11 H11 H 0 1 N N N 19.928 17.945 39.583 -9.449 2.606  -0.750 H11 96L 52 
96L H12 H12 H 0 1 N N N 21.678 18.306 39.394 -9.181 3.368  0.836  H12 96L 53 
96L H13 H13 H 0 1 N N N 20.451 19.499 38.849 -8.214 3.875  -0.570 H13 96L 54 
96L H14 H14 H 0 1 N N N 22.670 18.423 37.200 -7.590 0.021  1.179  H14 96L 55 
96L H15 H15 H 0 1 N N N 21.770 17.902 35.736 -8.817 1.118  1.857  H15 96L 56 
96L H16 H16 H 0 1 N N N 21.399 19.484 36.503 -9.084 0.355  0.271  H16 96L 57 
96L H17 H17 H 0 1 N N N 11.497 22.130 32.703 2.757  -1.380 0.645  H17 96L 58 
96L H18 H18 H 0 1 N N N 9.121  23.734 28.806 6.668  -0.845 -2.065 H18 96L 59 
96L H19 H19 H 0 1 N N N 8.799  22.932 26.506 7.860  1.090  -2.998 H19 96L 60 
96L H20 H20 H 0 1 N N N 9.756  20.780 25.806 6.938  3.358  -2.710 H20 96L 61 
96L H21 H21 H 0 1 N N N 11.154 19.487 27.361 4.831  3.675  -1.483 H21 96L 62 
96L H22 H22 H 0 1 N N N 12.634 19.556 29.439 2.660  2.579  -0.846 H22 96L 63 
96L H23 H23 H 0 1 N N N 10.704 16.938 31.131 1.680  1.985  1.910  H23 96L 64 
96L H24 H24 H 0 1 N N N 9.050  19.029 31.709 4.779  1.527  2.636  H24 96L 65 
96L H25 H25 H 0 1 N N N 10.182 18.636 29.691 4.331  3.191  1.002  H25 96L 66 
96L H26 H26 H 0 1 N N N 12.993 16.237 30.545 1.804  3.655  3.696  H26 96L 67 
96L H27 H27 H 0 1 N N N 12.060 16.876 29.150 3.277  2.657  3.727  H27 96L 68 
96L H28 H28 H 0 1 N N N 13.321 17.891 29.929 3.326  4.295  3.033  H28 96L 69 
96L H29 H29 H 0 1 N N N 11.287 18.244 33.152 1.426  3.503  -0.034 H29 96L 70 
96L H30 H30 H 0 1 N N N 12.373 16.846 32.848 0.774  4.245  1.446  H30 96L 71 
96L H31 H31 H 0 1 N N N 12.927 18.513 32.470 2.361  4.753  0.820  H31 96L 72 
96L H32 H32 H 0 1 N N N 11.209 23.502 30.743 5.130  -1.585 -0.308 H32 96L 73 
96L H33 H33 H 0 1 N N N 9.548  22.968 31.170 3.861  -1.401 -1.537 H33 96L 74 
96L H34 H34 H 0 1 N N N 13.010 27.317 32.272 3.063  -5.073 0.122  H34 96L 75 
96L H35 H35 H 0 1 N N N 13.307 25.989 31.100 3.079  -3.860 1.425  H35 96L 76 
96L H36 H36 H 0 1 N N N 11.912 25.897 32.227 2.579  -5.533 1.772  H36 96L 77 
96L H37 H37 H 0 1 N N N 15.206 20.651 33.473 -1.377 -0.110 -0.753 H37 96L 78 
96L H38 H38 H 0 1 N N N 16.956 22.959 35.249 -3.254 -3.138 -0.282 H38 96L 79 
96L H39 H39 H 0 1 N N N 16.494 20.378 34.559 -3.001 -0.502 -1.519 H39 96L 80 
# 
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 
96L C21 C20 DOUB Y N 1  
96L C21 C22 SING Y N 2  
96L C20 C19 SING Y N 3  
96L C22 C23 DOUB Y N 4  
96L C19 C18 DOUB Y N 5  
96L C23 C18 SING Y N 6  
96L C23 C24 SING N N 7  
96L C18 C17 SING N N 8  
96L C24 C25 SING N N 9  
96L C24 N6  SING N N 10 
96L C29 C27 SING N N 11 
96L C25 C27 SING N N 12 
96L C25 N7  SING N N 13 
96L C17 C16 SING N N 14 
96L O   C15 DOUB N N 15 
96L C27 C28 SING N N 16 
96L N6  C15 SING N N 17 
96L N6  C16 SING N N 18 
96L C15 C3  SING N N 19 
96L N7  C26 SING N N 20 
96L C16 C26 SING N N 21 
96L C   C1  SING N N 22 
96L C26 O1  DOUB N N 23 
96L N3  C3  DOUB Y N 24 
96L N3  N2  SING Y N 25 
96L C3  C4  SING Y N 26 
96L N2  C1  SING Y N 27 
96L N2  C2  SING Y N 28 
96L C1  N   DOUB Y N 29 
96L C4  C5  DOUB Y N 30 
96L N   N1  SING Y N 31 
96L C2  C5  SING Y N 32 
96L C2  N1  DOUB Y N 33 
96L C5  N4  SING N N 34 
96L N4  C6  SING N N 35 
96L C10 C6  SING N N 36 
96L C10 C9  SING N N 37 
96L C6  C7  SING N N 38 
96L C9  N5  SING N N 39 
96L C7  C8  SING N N 40 
96L C14 C12 SING N N 41 
96L N5  C8  SING N N 42 
96L N5  C11 SING N N 43 
96L C11 C12 SING N N 44 
96L C12 F   SING N N 45 
96L C12 C13 SING N N 46 
96L C7  H1  SING N N 47 
96L C7  H2  SING N N 48 
96L C8  H3  SING N N 49 
96L C8  H4  SING N N 50 
96L C9  H5  SING N N 51 
96L C9  H6  SING N N 52 
96L C10 H7  SING N N 53 
96L C10 H8  SING N N 54 
96L C11 H9  SING N N 55 
96L C11 H10 SING N N 56 
96L C13 H11 SING N N 57 
96L C13 H12 SING N N 58 
96L C13 H13 SING N N 59 
96L C14 H14 SING N N 60 
96L C14 H15 SING N N 61 
96L C14 H16 SING N N 62 
96L C16 H17 SING N N 63 
96L C19 H18 SING N N 64 
96L C20 H19 SING N N 65 
96L C21 H20 SING N N 66 
96L C22 H21 SING N N 67 
96L C24 H22 SING N N 68 
96L C27 H23 SING N N 69 
96L N7  H24 SING N N 70 
96L C25 H25 SING N N 71 
96L C29 H26 SING N N 72 
96L C29 H27 SING N N 73 
96L C29 H28 SING N N 74 
96L C28 H29 SING N N 75 
96L C28 H30 SING N N 76 
96L C28 H31 SING N N 77 
96L C17 H32 SING N N 78 
96L C17 H33 SING N N 79 
96L C   H34 SING N N 80 
96L C   H35 SING N N 81 
96L C   H36 SING N N 82 
96L C4  H37 SING N N 83 
96L N4  H38 SING N N 84 
96L C6  H39 SING N N 85 
# 
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 
96L InChI            InChI                1.06  "InChI=1S/C30H39FN8O2/c1-17(2)25-26-21-9-7-6-8-19(21)14-24(28(40)33-25)38(26)29(41)23-15-22(27-35-34-18(3)39(27)36-23)32-20-10-12-37(13-11-20)16-30(4,5)31/h6-9,15,17,20,24-26,32H,10-14,16H2,1-5H3,(H,33,40)/t24-,25+,26+/m0/s1" 
96L InChIKey         InChI                1.06  NGXAMXNWIHBLBN-JIMJEQGWSA-N                                                                                                                                                                                                       
96L SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4"                                                                                                                                            
96L SMILES           CACTVS               3.385 "CC(C)[CH]1NC(=O)[CH]2Cc3ccccc3[CH]1N2C(=O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4"                                                                                                                                                
96L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O)N4[C@H]5Cc6ccccc6[C@@H]4[C@H](NC5=O)C(C)C"                                                                                                                                              
96L SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O)N4C5Cc6ccccc6C4C(NC5=O)C(C)C"                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           96L 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(1~{R},9~{S},12~{R})-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
96L "Create component"  2021-11-10 PDBE 
96L "Initial release"   2022-01-19 RCSB 
96L "Modify descriptor" 2022-08-22 RCSB 
# 
