data_A1L62
# 
_chem_comp.id                                    A1L62 
_chem_comp.name                                  Zandelisib 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H38 F2 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-[2-[bis(fluoranyl)methyl]benzimidazol-1-yl]-~{N}-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine; ME-401; 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-20 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        576.683 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L62 
_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        9L3R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1L62 N1  N1  N 0 1 N N N N N N 45.164 13.859 33.157 5.374  2.435  -2.749 N1  A1L62 1  
A1L62 N3  N2  N 0 1 Y N N N N N 35.833 11.248 32.543 -0.979 -0.364 0.574  N3  A1L62 2  
A1L62 C4  C1  C 0 1 Y N N N N N 41.963 12.413 29.868 5.892  -0.854 0.552  C4  A1L62 3  
A1L62 C5  C2  C 0 1 Y N N N N N 41.115 12.045 28.825 6.140  -1.819 1.511  C5  A1L62 4  
A1L62 C6  C3  C 0 1 Y N N N N N 39.744 12.088 29.005 5.328  -1.910 2.626  C6  A1L62 5  
A1L62 C7  C4  C 0 1 N N N N N N 42.474 13.217 32.199 4.567  1.075  -0.333 C7  A1L62 6  
A1L62 C8  C5  C 0 1 N N N N N N 43.571 12.148 32.337 5.722  2.080  -0.351 C8  A1L62 7  
A1L62 C10 C6  C 0 1 N N N N N N 39.694 12.638 35.047 1.233  -0.987 2.283  C10 A1L62 8  
A1L62 C13 C7  C 0 1 Y N N N N N 35.190 13.824 32.294 -2.970 1.393  0.681  C13 A1L62 9  
A1L62 C15 C8  C 0 1 N N N N N N 35.160 17.171 33.573 -5.780 3.475  -0.477 C15 A1L62 10 
A1L62 C17 C9  C 0 1 N N N N N N 33.597 15.627 31.722 -3.551 3.583  1.301  C17 A1L62 11 
A1L62 CA  C10 C 0 1 N N N N N N 44.131 14.902 33.073 4.241  1.500  -2.771 CA  A1L62 12 
A1L62 CB  C11 C 0 1 N N N N N N 43.130 14.588 31.961 4.451  0.417  -1.710 CB  A1L62 13 
A1L62 CD  C12 C 0 1 N N N N N N 39.359 13.307 32.583 2.866  0.882  1.996  CD  A1L62 14 
A1L62 CE  C13 C 0 1 N N N N N N 39.090 12.241 33.690 1.591  0.241  1.444  CE  A1L62 15 
A1L62 C1  C14 C 0 1 Y N N N N N 39.226 12.501 30.229 4.269  -1.036 2.783  C1  A1L62 16 
A1L62 C11 C15 C 0 1 N N N N N N 39.692 10.865 33.344 1.819  -0.182 -0.008 C11 A1L62 17 
A1L62 C12 C16 C 0 1 Y N N N N N 34.761 11.638 31.829 -2.189 -0.705 0.145  C12 A1L62 18 
A1L62 C14 C17 C 0 1 N N N N N N 35.854 16.156 32.658 -4.601 2.505  -0.593 C14 A1L62 19 
A1L62 C16 C18 C 0 1 N N N N N N 33.028 16.658 32.706 -4.740 4.543  1.399  C16 A1L62 20 
A1L62 C18 C19 C 0 1 Y N N N N N 34.231 9.548  30.434 -3.589 -2.457 -0.863 C18 A1L62 21 
A1L62 C19 C20 C 0 1 Y N N N N N 32.087 9.651  30.411 -2.164 -4.093 -1.018 C19 A1L62 22 
A1L62 C1A C21 C 0 1 Y N N N N N 32.498 10.752 31.152 -1.485 -3.003 -0.450 C1A A1L62 23 
A1L62 C1B C22 C 0 1 Y N N N N N 30.721 9.409  30.198 -1.480 -5.292 -1.235 C1B A1L62 24 
A1L62 C1C C23 C 0 1 Y N N N N N 29.780 10.291 30.733 -0.151 -5.392 -0.893 C1C A1L62 25 
A1L62 C1D C24 C 0 1 Y N N N N N 30.196 11.395 31.471 0.516  -4.311 -0.335 C1D A1L62 26 
A1L62 C1E C25 C 0 1 Y N N N N N 31.556 11.644 31.689 -0.145 -3.122 -0.111 C1E A1L62 27 
A1L62 C1F C26 C 0 1 N N N N N N 35.620 9.083  30.189 -4.871 -1.670 -0.957 C1F A1L62 28 
A1L62 C2  C27 C 0 1 Y N N N N N 40.061 12.873 31.306 4.021  -0.071 1.825  C2  A1L62 29 
A1L62 C3  C28 C 0 1 Y N N N N N 41.465 12.837 31.120 4.833  0.020  0.709  C3  A1L62 30 
A1L62 C9  C29 C 0 1 N N N N N N 44.578 12.537 33.422 5.476  3.114  -1.451 C9  A1L62 31 
A1L62 CC  C30 C 0 1 N N N N N N 46.145 14.199 34.188 5.275  3.407  -3.846 CC  A1L62 32 
A1L62 CF  C31 C 0 1 Y N N N N N 36.554 12.219 33.099 -0.764 0.856  1.058  CF  A1L62 33 
A1L62 F1  F1  F 0 1 N N N N N N 35.626 7.869  29.561 -5.227 -1.205 0.313  F1  A1L62 34 
A1L62 F2  F2  F 0 1 N N N N N N 36.283 9.935  29.359 -4.688 -0.582 -1.818 F2  A1L62 35 
A1L62 N2  N3  N 0 1 N N N N N N 37.655 12.032 33.890 0.493  1.209  1.504  N2  A1L62 36 
A1L62 N4  N4  N 0 1 Y N N N N N 34.431 12.925 31.690 -3.184 0.172  0.198  N4  A1L62 37 
A1L62 N5  N5  N 0 1 Y N N N N N 36.242 13.495 33.009 -1.760 1.734  1.111  N5  A1L62 38 
A1L62 N6  N6  N 0 1 N N N N N N 34.894 15.151 32.195 -4.005 2.305  0.736  N6  A1L62 39 
A1L62 N7  N7  N 0 1 Y N N N N N 33.893 10.695 31.155 -2.413 -1.980 -0.361 N7  A1L62 40 
A1L62 N8  N8  N 0 1 Y N N N N N 33.154 8.925  29.983 -3.443 -3.691 -1.243 N8  A1L62 41 
A1L62 O1  O1  O 0 1 N N N N N N 33.978 17.703 32.956 -5.326 4.701  0.104  O1  A1L62 42 
A1L62 H2  H2  H 0 1 N N N N N N 43.031 12.373 29.715 6.529  -0.780 -0.317 H2  A1L62 43 
A1L62 H3  H3  H 0 1 N N N N N N 41.527 11.727 27.879 6.968  -2.502 1.388  H3  A1L62 44 
A1L62 H4  H4  H 0 1 N N N N N N 39.081 11.803 28.202 5.522  -2.664 3.374  H4  A1L62 45 
A1L62 H5  H5  H 0 1 N N N N N N 41.937 13.268 33.157 3.637  1.594  -0.096 H5  A1L62 46 
A1L62 H7  H6  H 0 1 N N N N N N 43.106 11.187 32.604 5.783  2.582  0.615  H7  A1L62 47 
A1L62 H6  H7  H 0 1 N N N N N N 44.098 12.046 31.377 6.657  1.555  -0.547 H6  A1L62 48 
A1L62 H15 H8  H 0 1 N N N N N N 39.476 11.855 35.789 1.070  -0.686 3.318  H15 A1L62 49 
A1L62 H16 H9  H 0 1 N N N N N N 40.783 12.753 34.944 0.325  -1.444 1.891  H16 A1L62 50 
A1L62 H14 H10 H 0 1 N N N N N N 39.255 13.590 35.379 2.050  -1.708 2.239  H14 A1L62 51 
A1L62 H1D H11 H 0 1 N N N N N N 34.881 16.674 34.514 -6.189 3.671  -1.467 H1D A1L62 52 
A1L62 H1C H12 H 0 1 N N N N N N 35.856 17.996 33.786 -6.552 3.037  0.156  H1C A1L62 53 
A1L62 H20 H13 H 0 1 N N N N N N 33.718 16.094 30.734 -2.786 4.016  0.656  H20 A1L62 54 
A1L62 H21 H14 H 0 1 N N N N N N 32.903 14.777 31.643 -3.136 3.415  2.295  H21 A1L62 55 
A1L62 HB  H15 H 0 1 N N N N N N 43.597 14.959 34.033 3.319  2.041  -2.560 HB  A1L62 56 
A1L62 HA  H16 H 0 1 N N N N N N 44.611 15.869 32.863 4.173  1.036  -3.755 HA  A1L62 57 
A1L62 HC  H17 H 0 1 N N N N N N 43.655 14.575 30.994 5.366  -0.134 -1.928 HC  A1L62 58 
A1L62 HD  H18 H 0 1 N N N N N N 42.351 15.364 31.945 3.603  -0.268 -1.716 HD  A1L62 59 
A1L62 H11 H19 H 0 1 N N N N N N 39.974 14.098 33.038 3.073  1.804  1.454  H11 A1L62 60 
A1L62 H12 H20 H 0 1 N N N N N N 38.384 13.723 32.291 2.733  1.104  3.054  H12 A1L62 61 
A1L62 H1  H21 H 0 1 N N N N N N 38.155 12.538 30.359 3.634  -1.108 3.654  H1  A1L62 62 
A1L62 H17 H22 H 0 1 N N N N N N 39.474 10.154 34.155 0.939  -0.709 -0.376 H17 A1L62 63 
A1L62 H18 H23 H 0 1 N N N N N N 39.251 10.497 32.406 1.996  0.702  -0.621 H18 A1L62 64 
A1L62 H19 H24 H 0 1 N N N N N N 40.781 10.961 33.224 2.686  -0.841 -0.062 H19 A1L62 65 
A1L62 H1A H25 H 0 1 N N N N N N 36.661 15.658 33.215 -4.953 1.550  -0.982 H1A A1L62 66 
A1L62 H1B H26 H 0 1 N N N N N N 36.278 16.681 31.789 -3.854 2.920  -1.269 H1B A1L62 67 
A1L62 H1E H27 H 0 1 N N N N N N 32.786 16.156 33.654 -5.481 4.135  2.086  H1E A1L62 68 
A1L62 H1F H28 H 0 1 N N N N N N 32.114 17.097 32.280 -4.398 5.511  1.765  H1F A1L62 69 
A1L62 H22 H29 H 0 1 N N N N N N 30.401 8.550  29.627 -1.993 -6.138 -1.668 H22 A1L62 70 
A1L62 H23 H30 H 0 1 N N N N N N 28.726 10.116 30.574 0.377  -6.319 -1.060 H23 A1L62 71 
A1L62 H24 H31 H 0 1 N N N N N N 29.459 12.069 31.881 1.560  -4.403 -0.071 H24 A1L62 72 
A1L62 H25 H32 H 0 1 N N N N N N 31.874 12.505 32.259 0.379  -2.285 0.326  H25 A1L62 73 
A1L62 H26 H33 H 0 1 N N N N N N 36.140 9.012  31.156 -5.663 -2.311 -1.344 H26 A1L62 74 
A1L62 H9  H34 H 0 1 N N N N N N 44.065 12.561 34.395 6.304  3.822  -1.476 H9  A1L62 75 
A1L62 H8  H35 H 0 1 N N N N N N 45.383 11.787 33.450 4.548  3.648  -1.247 H8  A1L62 76 
A1L62 HE  H36 H 0 1 N N N N N N 46.573 15.190 33.975 4.350  3.976  -3.745 HE  A1L62 77 
A1L62 H10 H37 H 0 1 N N N N N N 45.652 14.216 35.171 6.126  4.087  -3.806 H10 A1L62 78 
A1L62 HF  H38 H 0 1 N N N N N N 46.947 13.446 34.193 5.276  2.880  -4.800 HF  A1L62 79 
A1L62 H13 H39 H 0 1 N N N N N N 37.598 11.064 34.133 0.650  2.099  1.857  H13 A1L62 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 
A1L62 C1  C2  DOUB Y N 1  
A1L62 C1  C6  SING Y N 2  
A1L62 C3  C2  SING Y N 3  
A1L62 C2  CD  SING N N 4  
A1L62 C4  C3  DOUB Y N 5  
A1L62 C7  C3  SING N N 6  
A1L62 C5  C4  SING Y N 7  
A1L62 C6  C5  DOUB Y N 8  
A1L62 C7  C8  SING N N 9  
A1L62 CB  C7  SING N N 10 
A1L62 C8  C9  SING N N 11 
A1L62 C9  N1  SING N N 12 
A1L62 N1  CA  SING N N 13 
A1L62 CC  N1  SING N N 14 
A1L62 CA  CB  SING N N 15 
A1L62 CD  CE  SING N N 16 
A1L62 CE  N2  SING N N 17 
A1L62 C10 CE  SING N N 18 
A1L62 C11 CE  SING N N 19 
A1L62 N2  CF  SING N N 20 
A1L62 CF  N3  DOUB Y N 21 
A1L62 CF  N5  SING Y N 22 
A1L62 N3  C12 SING Y N 23 
A1L62 N4  C12 DOUB Y N 24 
A1L62 C12 N7  SING N N 25 
A1L62 C13 N4  SING Y N 26 
A1L62 N5  C13 DOUB Y N 27 
A1L62 N6  C13 SING N N 28 
A1L62 N6  C14 SING N N 29 
A1L62 C17 N6  SING N N 30 
A1L62 N7  C18 SING Y N 31 
A1L62 N7  C1A SING Y N 32 
A1L62 C14 C15 SING N N 33 
A1L62 C15 O1  SING N N 34 
A1L62 O1  C16 SING N N 35 
A1L62 C16 C17 SING N N 36 
A1L62 N8  C18 DOUB Y N 37 
A1L62 C18 C1F SING N N 38 
A1L62 C19 N8  SING Y N 39 
A1L62 C19 C1A DOUB Y N 40 
A1L62 C1B C19 SING Y N 41 
A1L62 C1A C1E SING Y N 42 
A1L62 C1C C1B DOUB Y N 43 
A1L62 C1D C1C SING Y N 44 
A1L62 C1E C1D DOUB Y N 45 
A1L62 F1  C1F SING N N 46 
A1L62 C1F F2  SING N N 47 
A1L62 C4  H2  SING N N 48 
A1L62 C5  H3  SING N N 49 
A1L62 C6  H4  SING N N 50 
A1L62 C7  H5  SING N N 51 
A1L62 C8  H7  SING N N 52 
A1L62 C8  H6  SING N N 53 
A1L62 C10 H15 SING N N 54 
A1L62 C10 H16 SING N N 55 
A1L62 C10 H14 SING N N 56 
A1L62 C15 H1D SING N N 57 
A1L62 C15 H1C SING N N 58 
A1L62 C17 H20 SING N N 59 
A1L62 C17 H21 SING N N 60 
A1L62 CA  HB  SING N N 61 
A1L62 CA  HA  SING N N 62 
A1L62 CB  HC  SING N N 63 
A1L62 CB  HD  SING N N 64 
A1L62 CD  H11 SING N N 65 
A1L62 CD  H12 SING N N 66 
A1L62 C1  H1  SING N N 67 
A1L62 C11 H17 SING N N 68 
A1L62 C11 H18 SING N N 69 
A1L62 C11 H19 SING N N 70 
A1L62 C14 H1A SING N N 71 
A1L62 C14 H1B SING N N 72 
A1L62 C16 H1E SING N N 73 
A1L62 C16 H1F SING N N 74 
A1L62 C1B H22 SING N N 75 
A1L62 C1C H23 SING N N 76 
A1L62 C1D H24 SING N N 77 
A1L62 C1E H25 SING N N 78 
A1L62 C1F H26 SING N N 79 
A1L62 C9  H9  SING N N 80 
A1L62 C9  H8  SING N N 81 
A1L62 CC  HE  SING N N 82 
A1L62 CC  H10 SING N N 83 
A1L62 CC  HF  SING N N 84 
A1L62 N2  H13 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 
A1L62 InChI            InChI                1.06  "InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38)" 
A1L62 InChIKey         InChI                1.06  WPFUFWIHMYZXSF-UHFFFAOYSA-N                                                                                                                                                                               
A1L62 SMILES_CANONICAL CACTVS               3.385 "CN1CCC(CC1)c2ccccc2CC(C)(C)Nc3nc(nc(n3)n4c(nc5ccccc45)C(F)F)N6CCOCC6"                                                                                                                                    
A1L62 SMILES           CACTVS               3.385 "CN1CCC(CC1)c2ccccc2CC(C)(C)Nc3nc(nc(n3)n4c(nc5ccccc45)C(F)F)N6CCOCC6"                                                                                                                                    
A1L62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(Cc1ccccc1C2CCN(CC2)C)Nc3nc(nc(n3)N4CCOCC4)n5c6ccccc6nc5C(F)F"                                                                                                                                      
A1L62 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(Cc1ccccc1C2CCN(CC2)C)Nc3nc(nc(n3)N4CCOCC4)n5c6ccccc6nc5C(F)F"                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L62 
_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        "4-[2-[bis(fluoranyl)methyl]benzimidazol-1-yl]-~{N}-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L62 "Create component" 2024-12-20 PDBJ 
A1L62 "Modify synonyms"  2024-12-24 PDBJ 
A1L62 "Initial release"  2025-06-11 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1L62 "4-[2-[bis(fluoranyl)methyl]benzimidazol-1-yl]-~{N}-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine" PDB    ? 
2 A1L62 ME-401                                                                                                                                                 CHEMBL ? 
3 A1L62 "4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine"          AUTHOR ? 
# 
