data_A1BYK
# 
_chem_comp.id                                    A1BYK 
_chem_comp.name                                  "Alflutinib, bound form" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H33 F3 N8 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                        570.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BYK 
_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        9NIS 
_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 
A1BYK C01  C1  C 0 1 N N N N N N 25.738 1.990  49.904 8.986  1.179  -0.257 C01  A1BYK 1  
A1BYK C03  C2  C 0 1 Y N N N N N 24.283 0.704  51.410 6.494  1.415  -0.354 C03  A1BYK 2  
A1BYK C04  C3  C 0 1 Y N N N N N 22.957 0.332  51.437 5.391  0.655  -0.127 C04  A1BYK 3  
A1BYK C05  C4  C 0 1 Y N N N N N 22.329 0.862  50.284 5.873  -0.670 0.297  C05  A1BYK 4  
A1BYK C06  C5  C 0 1 Y N N N N N 21.021 0.825  49.761 5.243  -1.857 0.666  C06  A1BYK 5  
A1BYK C07  C6  C 0 1 Y N N N N N 20.728 1.465  48.565 6.001  -2.950 1.020  C07  A1BYK 6  
A1BYK C08  C7  C 0 1 Y N N N N N 21.732 2.142  47.876 7.387  -2.874 1.012  C08  A1BYK 7  
A1BYK C09  C8  C 0 1 Y N N N N N 23.018 2.181  48.385 8.024  -1.707 0.650  C09  A1BYK 8  
A1BYK C10  C9  C 0 1 Y N N N N N 23.311 1.529  49.609 7.276  -0.592 0.289  C10  A1BYK 9  
A1BYK C11  C10 C 0 1 Y N N N N N 22.290 -0.495 52.546 3.982  1.077  -0.276 C11  A1BYK 10 
A1BYK C13  C11 C 0 1 Y N N N N N 20.375 -1.280 53.542 1.727  0.600  -0.155 C13  A1BYK 11 
A1BYK C15  C12 C 0 1 Y N N N N N 22.374 -1.842 54.481 2.337  2.725  -0.814 C15  A1BYK 12 
A1BYK C16  C13 C 0 1 Y N N N N N 23.054 -1.124 53.504 3.668  2.377  -0.690 C16  A1BYK 13 
A1BYK C18  C14 C 0 1 Y N N N N N 17.986 -0.771 52.636 -0.622 0.101  0.097  C18  A1BYK 14 
A1BYK C19  C15 C 0 1 Y N N N N N 16.755 -1.352 52.423 -1.643 -0.833 -0.052 C19  A1BYK 15 
A1BYK C21  C16 C 0 1 Y N N N N N 16.159 0.242  50.893 -3.257 0.818  0.052  C21  A1BYK 16 
A1BYK C22  C17 C 0 1 Y N N N N N 17.366 0.900  51.041 -2.288 1.809  0.211  C22  A1BYK 17 
A1BYK C23  C18 C 0 1 Y N N N N N 18.289 0.371  51.926 -0.947 1.446  0.234  C23  A1BYK 18 
A1BYK C25  C19 C 0 1 N N N N N N 18.371 3.230  50.903 -1.756 4.130  0.131  C25  A1BYK 19 
A1BYK C27  C20 C 0 1 N N N N N N 18.486 4.789  50.268 -2.126 5.569  0.381  C27  A1BYK 20 
A1BYK C28  C21 C 0 1 N N N N N N 18.342 5.697  51.183 -0.926 6.466  0.069  C28  A1BYK 21 
A1BYK C30  C22 C 0 1 N N N N N N 15.040 0.092  48.669 -4.971 1.769  -1.263 C30  A1BYK 22 
A1BYK C31  C23 C 0 1 N N N N N N 14.165 1.717  50.410 -5.458 0.012  0.331  C31  A1BYK 23 
A1BYK C32  C24 C 0 1 N N N N N N 14.533 3.098  49.858 -6.899 0.481  0.542  C32  A1BYK 24 
A1BYK C34  C25 C 0 1 N N N N N N 13.048 4.132  48.318 -9.086 -0.248 1.284  C34  A1BYK 25 
A1BYK C35  C26 C 0 1 N N N N N N 15.290 3.663  47.673 -7.842 -1.580 -0.310 C35  A1BYK 26 
A1BYK C37  C27 C 0 1 N N N N N N 15.332 -3.150 52.464 -2.426 -3.060 -0.332 C37  A1BYK 27 
A1BYK C38  C28 C 0 1 N N N N N N 15.472 -4.637 52.713 -1.887 -4.486 -0.463 C38  A1BYK 28 
A1BYK F39  F1  F 0 1 N N N N N N 15.821 -4.860 54.007 -1.159 -4.816 0.685  F39  A1BYK 29 
A1BYK F40  F2  F 0 1 N N N N N N 16.430 -5.126 51.885 -2.956 -5.377 -0.610 F40  A1BYK 30 
A1BYK F41  F3  F 0 1 N N N N N N 14.284 -5.238 52.450 -1.054 -4.568 -1.584 F41  A1BYK 31 
A1BYK N02  N1  N 0 1 Y N N N N N 24.473 1.413  50.309 7.615  0.684  -0.111 N02  A1BYK 32 
A1BYK N12  N2  N 0 1 Y N N N N N 20.979 -0.588 52.598 2.990  0.223  -0.023 N12  A1BYK 33 
A1BYK N14  N3  N 0 1 Y N N N N N 21.055 -1.905 54.469 1.403  1.826  -0.541 N14  A1BYK 34 
A1BYK N17  N4  N 0 1 N N N N N N 18.914 -1.378 53.591 0.720  -0.311 0.115  N17  A1BYK 35 
A1BYK N20  N5  N 0 1 Y N N N N N 15.900 -0.844 51.571 -2.910 -0.454 -0.070 N20  A1BYK 36 
A1BYK N24  N6  N 0 1 N N N N N N 17.675 2.105  50.292 -2.663 3.155  0.340  N24  A1BYK 37 
A1BYK N29  N7  N 0 1 N N N N N N 15.124 0.702  49.983 -4.606 1.170  0.028  N29  A1BYK 38 
A1BYK N33  N8  N 0 1 N N N N N N 14.154 3.207  48.454 -7.751 -0.677 0.845  N33  A1BYK 39 
A1BYK O26  O1  O 0 1 N N N N N N 18.733 3.233  52.021 -0.643 3.849  -0.260 O26  A1BYK 40 
A1BYK O36  O2  O 0 1 N N N N N N 16.399 -2.509 53.092 -1.335 -2.150 -0.182 O36  A1BYK 41 
A1BYK H013 H1  H 0 0 N N N N N N 25.609 2.526  48.952 9.318  1.615  0.685  H013 A1BYK 42 
A1BYK H012 H2  H 0 0 N N N N N N 26.084 2.693  50.676 9.644  0.352  -0.527 H012 A1BYK 43 
A1BYK H011 H3  H 0 0 N N N N N N 26.482 1.190  49.777 9.017  1.937  -1.039 H011 A1BYK 44 
A1BYK H031 H4  H 0 0 N N N N N N 25.030 0.462  52.151 6.482  2.443  -0.684 H031 A1BYK 45 
A1BYK H061 H5  H 0 0 N N N N N N 20.244 0.297  50.293 4.165  -1.919 0.673  H061 A1BYK 46 
A1BYK H071 H6  H 0 0 N N N N N N 19.724 1.438  48.169 5.516  -3.871 1.307  H071 A1BYK 47 
A1BYK H081 H7  H 0 0 N N N N N N 21.506 2.637  46.943 7.971  -3.738 1.293  H081 A1BYK 48 
A1BYK H091 H8  H 0 0 N N N N N N 23.796 2.707  47.851 9.103  -1.659 0.648  H091 A1BYK 49 
A1BYK H151 H9  H 0 0 N N N N N N 22.928 -2.352 55.255 2.060  3.721  -1.127 H151 A1BYK 50 
A1BYK H161 H10 H 0 0 N N N N N N 24.132 -1.062 53.496 4.448  3.091  -0.907 H161 A1BYK 51 
A1BYK H231 H11 H 0 0 N N N N N N 19.246 0.853  52.060 -0.175 2.192  0.356  H231 A1BYK 52 
A1BYK H271 H12 H 0 0 N N N N N N 19.474 4.910  49.800 -2.963 5.846  -0.259 H271 A1BYK 53 
A1BYK H282 H13 H 0 0 N N N N N N 18.424 6.694  50.727 -0.089 6.188  0.710  H282 A1BYK 54 
A1BYK H281 H14 H 0 0 N N N N N N 17.354 5.589  51.654 -0.641 6.340  -0.976 H281 A1BYK 55 
A1BYK H303 H15 H 0 0 N N N N N N 14.212 0.546  48.106 -5.974 2.190  -1.197 H303 A1BYK 56 
A1BYK H301 H16 H 0 0 N N N N N N 15.984 0.255  48.128 -4.261 2.558  -1.511 H301 A1BYK 57 
A1BYK H302 H17 H 0 0 N N N N N N 14.861 -0.988 48.777 -4.949 1.003  -2.038 H302 A1BYK 58 
A1BYK H312 H18 H 0 0 N N N N N N 13.165 1.440  50.046 -5.099 -0.476 1.237  H312 A1BYK 59 
A1BYK H311 H19 H 0 0 N N N N N N 14.156 1.761  51.509 -5.423 -0.692 -0.500 H311 A1BYK 60 
A1BYK H321 H20 H 0 0 N N N N N N 14.005 3.871  50.436 -6.935 1.185  1.373  H321 A1BYK 61 
A1BYK H322 H21 H 0 0 N N N N N N 15.619 3.247  49.952 -7.259 0.969  -0.364 H322 A1BYK 62 
A1BYK H342 H22 H 0 0 N N N N N N 12.764 4.212  47.258 -9.696 -1.125 1.502  H342 A1BYK 63 
A1BYK H341 H23 H 0 0 N N N N N N 12.190 3.765  48.900 -8.994 0.363  2.182  H341 A1BYK 64 
A1BYK H343 H24 H 0 0 N N N N N N 13.349 5.121  48.693 -9.558 0.336  0.494  H343 A1BYK 65 
A1BYK H352 H25 H 0 0 N N N N N N 15.000 3.744  46.615 -8.334 -1.066 -1.136 H352 A1BYK 66 
A1BYK H353 H26 H 0 0 N N N N N N 15.616 4.648  48.040 -6.840 -1.883 -0.615 H353 A1BYK 67 
A1BYK H351 H27 H 0 0 N N N N N N 16.116 2.943  47.773 -8.421 -2.463 -0.036 H351 A1BYK 68 
A1BYK H371 H28 H 0 0 N N N N N N 14.381 -2.789 52.882 -2.994 -2.802 -1.227 H371 A1BYK 69 
A1BYK H372 H29 H 0 0 N N N N N N 15.358 -2.948 51.383 -3.076 -2.996 0.541  H372 A1BYK 70 
A1BYK H171 H30 H 0 0 N N N N N N 18.517 -1.905 54.342 0.942  -1.233 0.317  H171 A1BYK 71 
A1BYK H241 H31 H 0 0 N N N N N N 17.403 2.164  49.332 -3.575 3.384  0.579  H241 A1BYK 72 
A1BYK H2   H32 H 0 1 N N N N N N 17.701 4.922  49.509 -2.411 5.694  1.426  H2   A1BYK 73 
A1BYK H3   H33 H 0 1 N N N N N N 19.126 5.577  51.945 -1.193 7.507  0.250  H3   A1BYK 74 
# 
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 
A1BYK N02 C01  SING N N 1  
A1BYK C03 N02  SING Y N 2  
A1BYK C04 C03  DOUB Y N 3  
A1BYK C06 C05  DOUB Y N 4  
A1BYK C07 C06  SING Y N 5  
A1BYK C08 C07  DOUB Y N 6  
A1BYK C09 C08  SING Y N 7  
A1BYK C10 C09  DOUB Y N 8  
A1BYK C05 C04  SING Y N 9  
A1BYK C11 C04  SING N N 10 
A1BYK N12 C11  DOUB Y N 11 
A1BYK C13 N12  SING Y N 12 
A1BYK C15 N14  SING Y N 13 
A1BYK C16 C15  DOUB Y N 14 
A1BYK N14 C13  DOUB Y N 15 
A1BYK N17 C13  SING N N 16 
A1BYK C18 N17  SING N N 17 
A1BYK C19 C18  DOUB Y N 18 
A1BYK C21 N20  DOUB Y N 19 
A1BYK C23 C22  DOUB Y N 20 
A1BYK N24 C22  SING N N 21 
A1BYK C25 N24  SING N N 22 
A1BYK O26 C25  DOUB N N 23 
A1BYK C27 C25  SING N N 24 
A1BYK C28 C27  SING N N 25 
A1BYK C22 C21  SING Y N 26 
A1BYK N29 C21  SING N N 27 
A1BYK C30 N29  SING N N 28 
A1BYK C31 N29  SING N N 29 
A1BYK C32 C31  SING N N 30 
A1BYK N33 C32  SING N N 31 
A1BYK C34 N33  SING N N 32 
A1BYK C35 N33  SING N N 33 
A1BYK N20 C19  SING Y N 34 
A1BYK O36 C19  SING N N 35 
A1BYK C37 O36  SING N N 36 
A1BYK C38 C37  SING N N 37 
A1BYK F39 C38  SING N N 38 
A1BYK F40 C38  SING N N 39 
A1BYK F41 C38  SING N N 40 
A1BYK N02 C10  SING Y N 41 
A1BYK C05 C10  SING Y N 42 
A1BYK C11 C16  SING Y N 43 
A1BYK C18 C23  SING Y N 44 
A1BYK C01 H013 SING N N 45 
A1BYK C01 H012 SING N N 46 
A1BYK C01 H011 SING N N 47 
A1BYK C03 H031 SING N N 48 
A1BYK C06 H061 SING N N 49 
A1BYK C07 H071 SING N N 50 
A1BYK C08 H081 SING N N 51 
A1BYK C09 H091 SING N N 52 
A1BYK C15 H151 SING N N 53 
A1BYK C16 H161 SING N N 54 
A1BYK C23 H231 SING N N 55 
A1BYK C27 H271 SING N N 56 
A1BYK C28 H282 SING N N 57 
A1BYK C28 H281 SING N N 58 
A1BYK C30 H303 SING N N 59 
A1BYK C30 H301 SING N N 60 
A1BYK C30 H302 SING N N 61 
A1BYK C31 H312 SING N N 62 
A1BYK C31 H311 SING N N 63 
A1BYK C32 H321 SING N N 64 
A1BYK C32 H322 SING N N 65 
A1BYK C34 H342 SING N N 66 
A1BYK C34 H341 SING N N 67 
A1BYK C34 H343 SING N N 68 
A1BYK C35 H352 SING N N 69 
A1BYK C35 H353 SING N N 70 
A1BYK C35 H351 SING N N 71 
A1BYK C37 H371 SING N N 72 
A1BYK C37 H372 SING N N 73 
A1BYK N17 H171 SING N N 74 
A1BYK N24 H241 SING N N 75 
A1BYK C27 H2   SING N N 76 
A1BYK C28 H3   SING N N 77 
# 
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 
A1BYK SMILES           ACDLabs              14.52   "CN(C)CCN(C)c1nc(OCC(F)(F)F)c(cc1NC(=O)CC)Nc1nccc(n1)c1cn(C)c2ccccc21"                                                                                                                                       
A1BYK InChI            InChI                1.06    "InChI=1S/C28H33F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h7-12,15-16H,6,13-14,17H2,1-5H3,(H,33,40)(H,32,34,35)" 
A1BYK InChIKey         InChI                1.06    GAOWQJSMJRWONJ-UHFFFAOYSA-N                                                                                                                                                                                  
A1BYK SMILES_CANONICAL CACTVS               3.385   "CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OCC(F)(F)F)nc1N(C)CCN(C)C"                                                                                                                                       
A1BYK SMILES           CACTVS               3.385   "CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OCC(F)(F)F)nc1N(C)CCN(C)C"                                                                                                                                       
A1BYK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)Nc1cc(c(nc1N(C)CCN(C)C)OCC(F)(F)F)Nc2nccc(n2)c3cn(c4c3cccc4)C"                                                                                                                                       
A1BYK SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)Nc1cc(c(nc1N(C)CCN(C)C)OCC(F)(F)F)Nc2nccc(n2)c3cn(c4c3cccc4)C"                                                                                                                                       
# 
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 
A1BYK "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[(4P)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]propanamide" 
A1BYK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-[2,2,2-tris(fluoranyl)ethoxy]pyridin-3-yl]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 
A1BYK "Create component" 2025-02-27 RCSB 
A1BYK "Modify PCM"       2025-02-27 RCSB 
A1BYK "Initial release"  2025-10-08 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BYK 
_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               C28 
_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      ? 
# 
