data_A1BYN
# 
_chem_comp.id                                    A1BYN 
_chem_comp.name                                  "Befotertinib, bound form" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H34 F3 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-27 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        569.621 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BYN 
_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        9MST 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1BYN C01  C1  C 0 1 N N N N N N 14.784 3.494  51.628 -9.211  1.914  1.183  C01  A1BYN 1  
A1BYN C03  C2  C 0 1 N N N N N N 12.977 4.003  50.175 -10.268 -0.223 1.604  C03  A1BYN 2  
A1BYN C04  C3  C 0 1 N N N N N N 14.557 2.380  49.536 -8.185  -0.124 0.373  C04  A1BYN 3  
A1BYN C05  C4  C 0 1 N N N N N N 14.402 1.204  50.501 -6.776  0.471  0.396  C05  A1BYN 4  
A1BYN C07  C5  C 0 1 N N N N N N 15.334 -0.415 48.827 -6.484  0.233  -1.996 C07  A1BYN 5  
A1BYN C08  C6  C 0 1 Y N N N N N 16.387 -0.225 51.102 -4.619  0.211  -0.541 C08  A1BYN 6  
A1BYN C09  C7  C 0 1 Y N N N N N 16.197 -1.390 51.826 -4.240  1.545  -0.580 C09  A1BYN 7  
A1BYN C10  C8  C 0 1 Y N N N N N 17.150 -1.797 52.740 -2.904  1.890  -0.451 C10  A1BYN 8  
A1BYN C11  C9  C 0 1 Y N N N N N 18.292 -1.051 52.931 -1.941  0.898  -0.283 C11  A1BYN 9  
A1BYN C12  C10 C 0 1 Y N N N N N 18.464 0.119  52.208 -2.319  -0.436 -0.244 C12  A1BYN 10 
A1BYN C13  C11 C 0 1 Y N N N N N 17.520 0.540  51.292 -3.656  -0.782 -0.367 C13  A1BYN 11 
A1BYN C15  C12 C 0 1 N N N N N N 18.322 2.981  50.982 -3.306  -3.017 0.381  C15  A1BYN 12 
A1BYN C17  C13 C 0 1 N N N N N N 18.590 4.345  50.711 -3.653  -4.483 0.341  C17  A1BYN 13 
A1BYN C18  C14 C 0 1 N N N N N N 19.258 5.433  51.455 -2.673  -5.263 1.219  C18  A1BYN 14 
A1BYN C20  C15 C 0 1 Y N N N N N 20.698 -1.321 53.826 0.394   0.408  -0.647 C20  A1BYN 15 
A1BYN C22  C16 C 0 1 Y N N N N N 22.786 -1.704 54.644 0.950   -1.487 -1.839 C22  A1BYN 16 
A1BYN C23  C17 C 0 1 Y N N N N N 23.352 -0.926 53.640 2.288   -1.233 -1.612 C23  A1BYN 17 
A1BYN C24  C18 C 0 1 Y N N N N N 22.481 -0.357 52.729 2.635   -0.097 -0.871 C24  A1BYN 18 
A1BYN C26  C19 C 0 1 Y N N N N N 22.954 0.535  51.579 4.054   0.220  -0.601 C26  A1BYN 19 
A1BYN C27  C20 C 0 1 Y N N N N N 24.144 1.236  51.539 5.136   -0.492 -1.010 C27  A1BYN 20 
A1BYN C29  C21 C 0 1 Y N N N N N 23.046 1.655  49.674 5.969   1.248  0.145  C29  A1BYN 21 
A1BYN C30  C22 C 0 1 Y N N N N N 22.631 2.127  48.403 6.744   2.203  0.794  C30  A1BYN 22 
A1BYN C31  C23 C 0 1 Y N N N N N 21.412 1.727  47.879 6.137   3.257  1.441  C31  A1BYN 23 
A1BYN C32  C24 C 0 1 Y N N N N N 20.594 0.862  48.603 4.755   3.379  1.453  C32  A1BYN 24 
A1BYN C33  C25 C 0 1 Y N N N N N 21.005 0.401  49.847 3.970   2.445  0.814  C33  A1BYN 25 
A1BYN C34  C26 C 0 1 Y N N N N N 22.247 0.807  50.387 4.569   1.372  0.158  C34  A1BYN 26 
A1BYN C35  C27 C 0 1 N N N N N N 25.268 2.755  49.951 7.632   -0.383 -0.820 C35  A1BYN 27 
A1BYN C36  C28 C 0 1 N N N N N N 26.267 1.951  49.129 8.093   -1.232 0.366  C36  A1BYN 28 
A1BYN C41  C29 C 0 1 N N N N N N 15.991 -3.813 52.933 -3.573  4.162  -0.665 C41  A1BYN 29 
A1BYN F37  F1  F 0 1 N N N N N N 25.704 1.605  47.941 7.226   -2.318 0.527  F37  A1BYN 30 
A1BYN F38  F2  F 0 1 N N N N N N 26.613 0.818  49.797 9.389   -1.702 0.127  F38  A1BYN 31 
A1BYN F39  F3  F 0 1 N N N N N N 27.372 2.709  48.903 8.087   -0.453 1.528  F39  A1BYN 32 
A1BYN N02  N1  N 0 1 N N N N N N 14.380 3.638  50.239 -8.991  0.484  1.440  N02  A1BYN 33 
A1BYN N06  N2  N 0 1 N N N N N N 15.374 0.189  50.144 -5.970  -0.138 -0.671 N06  A1BYN 34 
A1BYN N14  N3  N 0 1 N N N N N N 17.706 1.754  50.513 -4.039  -2.131 -0.322 N14  A1BYN 35 
A1BYN N19  N4  N 0 1 N N N N N N 19.262 -1.522 53.914 -0.589  1.249  -0.154 N19  A1BYN 36 
A1BYN N21  N5  N 0 1 Y N N N N N 21.479 -1.887 54.714 0.040   -0.658 -1.350 N21  A1BYN 37 
A1BYN N25  N6  N 0 1 Y N N N N N 21.202 -0.579 52.868 1.666   0.693  -0.410 N25  A1BYN 38 
A1BYN N28  N7  N 0 1 Y N N N N N 24.181 1.899  50.385 6.275   0.109  -0.570 N28  A1BYN 39 
A1BYN O16  O1  O 0 1 N N N N N N 18.745 3.110  52.075 -2.366  -2.634 1.045  O16  A1BYN 40 
A1BYN O40  O2  O 0 1 N N N N N N 16.966 -2.970 53.471 -2.533  3.198  -0.490 O40  A1BYN 41 
A1BYN H013 H1  H 0 0 N N N N N N 15.848 3.217  51.674 -9.750  2.355  2.021  H013 A1BYN 42 
A1BYN H012 H2  H 0 0 N N N N N N 14.630 4.447  52.155 -8.250  2.414  1.065  H012 A1BYN 43 
A1BYN H011 H3  H 0 0 N N N N N N 14.180 2.709  52.106 -9.797  2.034  0.271  H011 A1BYN 44 
A1BYN H033 H4  H 0 0 N N N N N N 12.673 4.111  49.123 -10.075 -1.265 1.862  H033 A1BYN 45 
A1BYN H032 H5  H 0 0 N N N N N N 12.372 3.218  50.652 -10.844 0.248  2.400  H032 A1BYN 46 
A1BYN H031 H6  H 0 0 N N N N N N 12.822 4.956  50.701 -10.831 -0.178 0.672  H031 A1BYN 47 
A1BYN H042 H7  H 0 0 N N N N N N 13.800 2.299  48.742 -8.649  0.077  -0.593 H042 A1BYN 48 
A1BYN H041 H8  H 0 0 N N N N N N 15.562 2.353  49.090 -8.127  -1.201 0.530  H041 A1BYN 49 
A1BYN H051 H9  H 0 0 N N N N N N 14.581 1.543  51.532 -6.833  1.548  0.238  H051 A1BYN 50 
A1BYN H052 H10 H 0 0 N N N N N N 13.386 0.790  50.422 -6.312  0.269  1.361  H052 A1BYN 51 
A1BYN H071 H11 H 0 0 N N N N N N 16.141 -1.157 48.739 -5.913  -0.286 -2.766 H071 A1BYN 52 
A1BYN H073 H12 H 0 0 N N N N N N 14.363 -0.911 48.680 -7.535  -0.049 -2.070 H073 A1BYN 53 
A1BYN H072 H13 H 0 0 N N N N N N 15.467 0.364  48.062 -6.386  1.310  -2.136 H072 A1BYN 54 
A1BYN H091 H14 H 0 0 N N N N N N 15.305 -1.980 51.676 -4.986  2.314  -0.710 H091 A1BYN 55 
A1BYN H121 H15 H 0 0 N N N N N N 19.353 0.712  52.364 -1.572  -1.205 -0.114 H121 A1BYN 56 
A1BYN H171 H16 H 0 0 N N N N N N 19.160 4.302  49.771 -4.668  -4.626 0.714  H171 A1BYN 57 
A1BYN H182 H17 H 0 0 N N N N N N 19.241 6.354  50.853 -2.737  -4.902 2.245  H182 A1BYN 58 
A1BYN H181 H18 H 0 0 N N N N N N 18.730 5.606  52.404 -2.924  -6.323 1.190  H181 A1BYN 59 
A1BYN H221 H19 H 0 0 N N N N N N 23.426 -2.167 55.380 0.648   -2.353 -2.411 H221 A1BYN 60 
A1BYN H231 H20 H 0 0 N N N N N N 24.419 -0.774 53.575 3.050   -1.893 -2.000 H231 A1BYN 61 
A1BYN H271 H21 H 0 0 N N N N N N 24.906 1.245  52.305 5.098   -1.398 -1.595 H271 A1BYN 62 
A1BYN H301 H22 H 0 0 N N N N N N 23.265 2.798  47.843 7.821   2.118  0.792  H301 A1BYN 63 
A1BYN H311 H23 H 0 0 N N N N N N 21.096 2.085  46.910 6.743   3.996  1.944  H311 A1BYN 64 
A1BYN H321 H24 H 0 0 N N N N N N 19.643 0.551  48.198 4.293   4.210  1.964  H321 A1BYN 65 
A1BYN H331 H25 H 0 0 N N N N N N 20.372 -0.272 50.406 2.894   2.542  0.825  H331 A1BYN 66 
A1BYN H352 H26 H 0 0 N N N N N N 24.864 3.573  49.336 8.308   0.463  -0.946 H352 A1BYN 67 
A1BYN H351 H27 H 0 0 N N N N N N 25.775 3.175  50.832 7.637   -0.990 -1.725 H351 A1BYN 68 
A1BYN H413 H28 H 0 0 N N N N N N 15.899 -4.714 53.557 -3.142  5.163  -0.678 H413 A1BYN 69 
A1BYN H411 H29 H 0 0 N N N N N N 15.026 -3.286 52.906 -4.086  3.976  -1.608 H411 A1BYN 70 
A1BYN H412 H30 H 0 0 N N N N N N 16.280 -4.102 51.912 -4.284  4.084  0.157  H412 A1BYN 71 
A1BYN H141 H32 H 0 0 N N N N N N 17.380 1.742  49.568 -4.832  -2.426 -0.797 H141 A1BYN 72 
A1BYN H191 H33 H 0 0 N N N N N N 18.912 -2.020 54.707 -0.343  2.080  0.281  H191 A1BYN 73 
A1BYN H2   H35 H 0 1 N N N N N N 17.590 4.759  50.514 -3.590  -4.844 -0.685 H2   A1BYN 74 
A1BYN H3   H34 H 0 1 N N N N N N 20.301 5.149  51.661 -1.658  -5.120 0.846  H3   A1BYN 75 
# 
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 
A1BYN N02 C01  SING N N 1  
A1BYN C03 N02  SING N N 2  
A1BYN C04 N02  SING N N 3  
A1BYN C05 C04  SING N N 4  
A1BYN N06 C05  SING N N 5  
A1BYN C07 N06  SING N N 6  
A1BYN C08 N06  SING N N 7  
A1BYN C09 C08  DOUB Y N 8  
A1BYN C10 C09  SING Y N 9  
A1BYN C13 C12  DOUB Y N 10 
A1BYN N14 C13  SING N N 11 
A1BYN C15 N14  SING N N 12 
A1BYN O16 C15  DOUB N N 13 
A1BYN C17 C15  SING N N 14 
A1BYN C18 C17  SING N N 15 
A1BYN C12 C11  SING Y N 16 
A1BYN N19 C11  SING N N 17 
A1BYN C20 N19  SING N N 18 
A1BYN N21 C20  DOUB Y N 19 
A1BYN C22 N21  SING Y N 20 
A1BYN C23 C22  DOUB Y N 21 
A1BYN C24 C23  SING Y N 22 
A1BYN N25 C24  DOUB Y N 23 
A1BYN C26 C24  SING N N 24 
A1BYN C27 C26  DOUB Y N 25 
A1BYN N28 C27  SING Y N 26 
A1BYN C30 C29  DOUB Y N 27 
A1BYN C31 C30  SING Y N 28 
A1BYN C32 C31  DOUB Y N 29 
A1BYN C33 C32  SING Y N 30 
A1BYN C34 C33  DOUB Y N 31 
A1BYN C29 N28  SING Y N 32 
A1BYN C35 N28  SING N N 33 
A1BYN C36 C35  SING N N 34 
A1BYN F37 C36  SING N N 35 
A1BYN F38 C36  SING N N 36 
A1BYN F39 C36  SING N N 37 
A1BYN C11 C10  DOUB Y N 38 
A1BYN O40 C10  SING N N 39 
A1BYN C41 O40  SING N N 40 
A1BYN C08 C13  SING Y N 41 
A1BYN C20 N25  SING Y N 42 
A1BYN C26 C34  SING Y N 43 
A1BYN C29 C34  SING Y N 44 
A1BYN C01 H013 SING N N 45 
A1BYN C01 H012 SING N N 46 
A1BYN C01 H011 SING N N 47 
A1BYN C03 H033 SING N N 48 
A1BYN C03 H032 SING N N 49 
A1BYN C03 H031 SING N N 50 
A1BYN C04 H042 SING N N 51 
A1BYN C04 H041 SING N N 52 
A1BYN C05 H051 SING N N 53 
A1BYN C05 H052 SING N N 54 
A1BYN C07 H071 SING N N 55 
A1BYN C07 H073 SING N N 56 
A1BYN C07 H072 SING N N 57 
A1BYN C09 H091 SING N N 58 
A1BYN C12 H121 SING N N 59 
A1BYN C17 H171 SING N N 60 
A1BYN C18 H182 SING N N 61 
A1BYN C18 H181 SING N N 62 
A1BYN C22 H221 SING N N 63 
A1BYN C23 H231 SING N N 64 
A1BYN C27 H271 SING N N 65 
A1BYN C30 H301 SING N N 66 
A1BYN C31 H311 SING N N 67 
A1BYN C32 H321 SING N N 68 
A1BYN C33 H331 SING N N 69 
A1BYN C35 H352 SING N N 70 
A1BYN C35 H351 SING N N 71 
A1BYN C41 H413 SING N N 72 
A1BYN C41 H411 SING N N 73 
A1BYN C41 H412 SING N N 74 
A1BYN N14 H141 SING N N 75 
A1BYN N19 H191 SING N N 76 
A1BYN C17 H2   SING N N 77 
A1BYN C18 H3   SING N N 78 
# 
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 
A1BYN SMILES           ACDLabs              14.52   "CN(C)CCN(C)c1cc(OC)c(cc1NC(=O)CC)Nc1nccc(n1)c1cn(CC(F)(F)F)c2ccccc21"                                                                                                                                       
A1BYN InChI            InChI                1.06    "InChI=1S/C29H34F3N7O2/c1-6-27(40)34-22-15-23(26(41-5)16-25(22)38(4)14-13-37(2)3)36-28-33-12-11-21(35-28)20-17-39(18-29(30,31)32)24-10-8-7-9-19(20)24/h7-12,15-17H,6,13-14,18H2,1-5H3,(H,34,40)(H,33,35,36)" 
A1BYN InChIKey         InChI                1.06    IGKYGCHLPDPQHJ-UHFFFAOYSA-N                                                                                                                                                                                  
A1BYN SMILES_CANONICAL CACTVS               3.385   "CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(CC(F)(F)F)c4ccccc34)c(OC)cc1N(C)CCN(C)C"                                                                                                                                       
A1BYN SMILES           CACTVS               3.385   "CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(CC(F)(F)F)c4ccccc34)c(OC)cc1N(C)CCN(C)C"                                                                                                                                       
A1BYN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4)CC(F)(F)F"                                                                                                                                       
A1BYN SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4)CC(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 
A1BYN "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-({(4P)-4-[1-(2,2,2-trifluoroethyl)-1H-indol-3-yl]pyrimidin-2-yl}amino)phenyl]propanamide" 
A1BYN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-[1-[2,2,2-tris(fluoranyl)ethyl]indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BYN "Create component" 2025-02-27 RCSB 
A1BYN "Modify PCM"       2025-02-27 RCSB 
A1BYN "Modify atom id"   2025-10-01 RCSB 
A1BYN "Initial release"  2025-10-08 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BYN 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C18 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
