data_A1BYS
# 
_chem_comp.id                                    A1BYS 
_chem_comp.name                                  "N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-({(4M)-4-[(4S)-8-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amino)phenyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H34 N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-28 
_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                        502.611 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BYS 
_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        9NJN 
_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 
A1BYS C01  C1  C 0 1 N N N N N N -6.554 18.899 50.950 -1.921  5.108  -1.041 C01  A1BYS 1  
A1BYS C02  C2  C 0 1 N N N N N N -5.166 18.818 50.382 -2.841  4.264  -0.157 C02  A1BYS 2  
A1BYS C03  C3  C 0 1 N N N N N N -3.748 18.735 50.844 -2.391  2.827  -0.190 C03  A1BYS 3  
A1BYS C05  C4  C 0 1 Y N N N N N -1.372 17.690 51.017 -2.697  0.543  0.416  C05  A1BYS 4  
A1BYS C06  C5  C 0 1 Y N N N N N -0.863 18.537 51.982 -1.389  0.195  0.112  C06  A1BYS 5  
A1BYS C07  C6  C 0 1 Y N N N N N 0.353  18.291 52.582 -1.034  -1.141 0.004  C07  A1BYS 6  
A1BYS C09  C7  C 0 1 Y N N N N N 0.942  20.600 53.514 1.334   -0.684 0.108  C09  A1BYS 7  
A1BYS C11  C8  C 0 1 Y N N N N N 1.716  22.610 54.301 2.050   1.143  1.322  C11  A1BYS 8  
A1BYS C12  C9  C 0 1 Y N N N N N 1.008  23.252 53.367 3.350   0.891  0.929  C12  A1BYS 9  
A1BYS C13  C10 C 0 1 Y N N N N N 0.260  22.554 52.487 3.592   -0.206 0.090  C13  A1BYS 10 
A1BYS C14  C11 C 0 1 Y N N N N N -0.566 23.276 51.426 4.960   -0.518 -0.358 C14  A1BYS 11 
A1BYS C15  C12 C 0 1 Y N N N N N -0.843 24.529 51.552 5.327   -1.470 -1.285 C15  A1BYS 12 
A1BYS C17  C13 C 0 1 Y N N N N N -1.769 23.730 49.662 7.154   -0.512 -0.607 C17  A1BYS 13 
A1BYS C18  C14 C 0 1 Y N N N N N -2.424 23.453 48.459 8.476   -0.089 -0.373 C18  A1BYS 14 
A1BYS C19  C15 C 0 1 N N N N N N -3.182 24.537 47.703 9.624   -0.739 -1.102 C19  A1BYS 15 
A1BYS C20  C16 C 0 1 Y N N N N N -2.355 22.121 47.969 8.709   0.914  0.518  C20  A1BYS 16 
A1BYS C21  C17 C 0 1 Y N N N N N -1.659 21.109 48.653 7.630   1.511  1.189  C21  A1BYS 17 
A1BYS C22  C18 C 0 1 Y N N N N N -1.026 21.401 49.822 6.368   1.091  0.954  C22  A1BYS 18 
A1BYS C25  C19 C 0 1 Y N N N N N 1.076  17.184 52.230 -1.991  -2.134 0.201  C25  A1BYS 19 
A1BYS N04  N1  N 0 1 N N N N N N -2.648 17.918 50.356 -3.057  1.895  0.520  N04  A1BYS 20 
A1BYS N08  N2  N 0 1 N N N N N N 0.905  19.154 53.611 0.289   -1.493 -0.304 N08  A1BYS 21 
A1BYS C27  C20 C 0 1 N N N N N N 2.710  15.602 52.687 -2.674  -4.410 0.309  C27  A1BYS 22 
A1BYS C28  C21 C 0 1 Y N N N N N 0.589  16.332 51.271 -3.297  -1.788 0.505  C28  A1BYS 23 
A1BYS C29  C22 C 0 1 Y N N N N N -0.628 16.576 50.670 -3.653  -0.451 0.613  C29  A1BYS 24 
A1BYS C31  C23 C 0 1 N N N N N N -2.084 14.661 49.896 -5.905  -0.609 -0.096 C31  A1BYS 25 
A1BYS C32  C24 C 0 1 N N N N N N -3.193 14.887 48.876 -7.292  -0.004 0.133  C32  A1BYS 26 
A1BYS C34  C25 C 0 1 N N N N N N -3.635 14.519 46.589 -9.607  -0.145 -0.561 C34  A1BYS 27 
A1BYS C35  C26 C 0 1 N N N N N N -3.762 12.723 48.145 -7.849  -0.036 -2.223 C35  A1BYS 28 
A1BYS C36  C27 C 0 1 N N N N N N -0.435 15.760 48.353 -5.347  -0.577 2.260  C36  A1BYS 29 
A1BYS N10  N3  N 0 1 Y N N N N N 1.688  21.311 54.378 1.078   0.347  0.900  N10  A1BYS 30 
A1BYS N16  N4  N 0 1 Y N N N N N -1.610 24.922 50.467 6.648   -1.441 -1.412 N16  A1BYS 31 
A1BYS N23  N5  N 0 1 Y N N N N N -1.070 22.704 50.348 6.124   0.090  0.063  N23  A1BYS 32 
A1BYS N24  N6  N 0 1 Y N N N N N 0.213  21.233 52.565 2.563   -0.964 -0.295 N24  A1BYS 33 
A1BYS N30  N7  N 0 1 N N N N N N -1.068 15.657 49.651 -4.975  -0.101 0.922  N30  A1BYS 34 
A1BYS N33  N8  N 0 1 N N N N N N -3.061 13.941 47.790 -8.222  -0.512 -0.884 N33  A1BYS 35 
A1BYS O26  O1  O 0 1 N N N N N N 2.301  16.925 52.831 -1.643  -3.445 0.094  O26  A1BYS 36 
A1BYS O37  O2  O 0 1 N N N N N N -3.700 19.327 51.860 -1.428  2.508  -0.855 O37  A1BYS 37 
A1BYS H011 H1  H 0 0 N N N N N N -7.285 18.942 50.129 -2.247  6.148  -1.018 H011 A1BYS 38 
A1BYS H1   H2  H 0 1 N N N N N N -6.749 18.011 51.569 -0.898  5.039  -0.670 H1   A1BYS 39 
A1BYS H012 H3  H 0 0 N N N N N N -6.645 19.804 51.569 -1.961  4.737  -2.066 H012 A1BYS 40 
A1BYS H021 H4  H 0 0 N N N N N N -5.242 17.923 49.747 -2.801  4.634  0.867  H021 A1BYS 41 
A1BYS H2   H5  H 0 1 N N N N N N -5.137 19.716 49.748 -3.864  4.333  -0.528 H2   A1BYS 42 
A1BYS H061 H6  H 0 0 N N N N N N -1.429 19.410 52.272 -0.647  0.965  -0.042 H061 A1BYS 43 
A1BYS H111 H7  H 0 0 N N N N N N 2.317  23.174 54.999 1.829   1.981  1.967  H111 A1BYS 44 
A1BYS H121 H8  H 0 0 N N N N N N 1.034  24.330 53.316 4.160   1.525  1.258  H121 A1BYS 45 
A1BYS H151 H9  H 0 0 N N N N N N -0.530 25.165 52.366 4.655   -2.127 -1.817 H151 A1BYS 46 
A1BYS H193 H10 H 0 0 N N N N N N -2.502 25.036 46.997 9.813   -0.205 -2.033 H193 A1BYS 47 
A1BYS H192 H11 H 0 0 N N N N N N -4.017 24.082 47.149 10.516  -0.707 -0.477 H192 A1BYS 48 
A1BYS H191 H12 H 0 0 N N N N N N -3.575 25.276 48.417 9.372   -1.776 -1.324 H191 A1BYS 49 
A1BYS H201 H13 H 0 0 N N N N N N -2.853 21.878 47.042 9.718   1.249  0.707  H201 A1BYS 50 
A1BYS H211 H14 H 0 0 N N N N N N -1.627 20.106 48.253 7.810   2.307  1.897  H211 A1BYS 51 
A1BYS H221 H15 H 0 0 N N N N N N -0.487 20.627 50.348 5.544   1.556  1.475  H221 A1BYS 52 
A1BYS H041 H16 H 0 0 N N N N N N -2.783 17.466 49.474 -3.787  2.159  1.102  H041 A1BYS 53 
A1BYS H081 H17 H 0 0 N N N N N N 1.281  18.727 54.433 0.471   -2.303 -0.806 H081 A1BYS 54 
A1BYS H273 H18 H 0 0 N N N N N N 3.682  15.462 53.182 -3.076  -4.295 1.315  H273 A1BYS 55 
A1BYS H271 H19 H 0 0 N N N N N N 1.965  14.936 53.147 -3.471  -4.259 -0.420 H271 A1BYS 56 
A1BYS H272 H20 H 0 0 N N N N N N 2.806  15.362 51.618 -2.263  -5.413 0.194  H272 A1BYS 57 
A1BYS H281 H21 H 0 0 N N N N N N 1.163  15.463 50.985 -4.039  -2.558 0.657  H281 A1BYS 58 
A1BYS H312 H22 H 0 0 N N N N N N -1.660 13.653 49.775 -5.966  -1.695 -0.022 H312 A1BYS 59 
A1BYS H311 H23 H 0 0 N N N N N N -2.482 14.771 50.916 -5.547  -0.332 -1.087 H311 A1BYS 60 
A1BYS H321 H24 H 0 0 N N N N N N -4.170 14.750 49.363 -7.650  -0.282 1.125  H321 A1BYS 61 
A1BYS H322 H25 H 0 0 N N N N N N -3.121 15.910 48.479 -7.231  1.082  0.060  H322 A1BYS 62 
A1BYS H342 H26 H 0 0 N N N N N N -3.539 13.806 45.757 -9.694  0.941  -0.518 H342 A1BYS 63 
A1BYS H343 H27 H 0 0 N N N N N N -4.699 14.741 46.761 -10.274 -0.534 -1.330 H343 A1BYS 64 
A1BYS H341 H28 H 0 0 N N N N N N -3.102 15.448 46.339 -9.880  -0.570 0.405  H341 A1BYS 65 
A1BYS H353 H29 H 0 0 N N N N N N -3.669 11.994 47.326 -6.844  -0.382 -2.464 H353 A1BYS 66 
A1BYS H351 H30 H 0 0 N N N N N N -3.324 12.302 49.062 -8.554  -0.427 -2.956 H351 A1BYS 67 
A1BYS H352 H31 H 0 0 N N N N N N -4.825 12.949 48.316 -7.873  1.053  -2.240 H352 A1BYS 68 
A1BYS H363 H32 H 0 0 N N N N N N -0.862 15.006 47.675 -4.685  -0.130 3.002  H363 A1BYS 69 
A1BYS H361 H33 H 0 0 N N N N N N -0.608 16.764 47.939 -6.377  -0.292 2.474  H361 A1BYS 70 
A1BYS H362 H34 H 0 0 N N N N N N 0.646  15.588 48.458 -5.256  -1.662 2.299  H362 A1BYS 71 
# 
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 
A1BYS C01 C02  SING N N 1  
A1BYS C02 C03  SING N N 2  
A1BYS C03 N04  SING N N 3  
A1BYS C03 O37  DOUB N N 4  
A1BYS N04 C05  SING N N 5  
A1BYS C05 C29  DOUB Y N 6  
A1BYS C05 C06  SING Y N 7  
A1BYS C06 C07  DOUB Y N 8  
A1BYS C07 N08  SING N N 9  
A1BYS C07 C25  SING Y N 10 
A1BYS N08 C09  SING N N 11 
A1BYS C09 N24  DOUB Y N 12 
A1BYS C09 N10  SING Y N 13 
A1BYS N10 C11  DOUB Y N 14 
A1BYS C11 C12  SING Y N 15 
A1BYS C12 C13  DOUB Y N 16 
A1BYS C13 C14  SING N N 17 
A1BYS C13 N24  SING Y N 18 
A1BYS C14 N23  SING Y N 19 
A1BYS C14 C15  DOUB Y N 20 
A1BYS C15 N16  SING Y N 21 
A1BYS N16 C17  DOUB Y N 22 
A1BYS C17 C18  SING Y N 23 
A1BYS C17 N23  SING Y N 24 
A1BYS C18 C19  SING N N 25 
A1BYS C18 C20  DOUB Y N 26 
A1BYS C20 C21  SING Y N 27 
A1BYS C21 C22  DOUB Y N 28 
A1BYS C22 N23  SING Y N 29 
A1BYS C25 O26  SING N N 30 
A1BYS C25 C28  DOUB Y N 31 
A1BYS O26 C27  SING N N 32 
A1BYS C28 C29  SING Y N 33 
A1BYS C29 N30  SING N N 34 
A1BYS N30 C31  SING N N 35 
A1BYS N30 C36  SING N N 36 
A1BYS C31 C32  SING N N 37 
A1BYS C32 N33  SING N N 38 
A1BYS N33 C34  SING N N 39 
A1BYS N33 C35  SING N N 40 
A1BYS C01 H011 SING N N 41 
A1BYS C01 H1   SING N N 42 
A1BYS C01 H012 SING N N 43 
A1BYS C02 H021 SING N N 44 
A1BYS C02 H2   SING N N 45 
A1BYS C06 H061 SING N N 46 
A1BYS C11 H111 SING N N 47 
A1BYS C12 H121 SING N N 48 
A1BYS C15 H151 SING N N 49 
A1BYS C19 H193 SING N N 50 
A1BYS C19 H192 SING N N 51 
A1BYS C19 H191 SING N N 52 
A1BYS C20 H201 SING N N 53 
A1BYS C21 H211 SING N N 54 
A1BYS C22 H221 SING N N 55 
A1BYS N04 H041 SING N N 56 
A1BYS N08 H081 SING N N 57 
A1BYS C27 H273 SING N N 58 
A1BYS C27 H271 SING N N 59 
A1BYS C27 H272 SING N N 60 
A1BYS C28 H281 SING N N 61 
A1BYS C31 H312 SING N N 62 
A1BYS C31 H311 SING N N 63 
A1BYS C32 H321 SING N N 64 
A1BYS C32 H322 SING N N 65 
A1BYS C34 H342 SING N N 66 
A1BYS C34 H343 SING N N 67 
A1BYS C34 H341 SING N N 68 
A1BYS C35 H353 SING N N 69 
A1BYS C35 H351 SING N N 70 
A1BYS C35 H352 SING N N 71 
A1BYS C36 H363 SING N N 72 
A1BYS C36 H361 SING N N 73 
A1BYS C36 H362 SING N N 74 
# 
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 
A1BYS SMILES           ACDLabs              14.52   "CN(C)CCN(C)c1cc(OC)c(cc1NC(=O)CC)Nc1nccc(n1)c1cnc2c(C)cccn12"                                                                                                                              
A1BYS InChI            InChI                1.06    "InChI=1S/C27H34N8O2/c1-7-25(36)30-20-15-21(24(37-6)16-22(20)34(5)14-13-33(3)4)32-27-28-11-10-19(31-27)23-17-29-26-18(2)9-8-12-35(23)26/h8-12,15-17H,7,13-14H2,1-6H3,(H,30,36)(H,28,31,32)" 
A1BYS InChIKey         InChI                1.06    XQQWWBLOZZFKTL-UHFFFAOYSA-N                                                                                                                                                                 
A1BYS SMILES_CANONICAL CACTVS               3.385   "CCC(=O)Nc1cc(Nc2nccc(n2)c3cnc4n3cccc4C)c(OC)cc1N(C)CCN(C)C"                                                                                                                                
A1BYS SMILES           CACTVS               3.385   "CCC(=O)Nc1cc(Nc2nccc(n2)c3cnc4n3cccc4C)c(OC)cc1N(C)CCN(C)C"                                                                                                                                
A1BYS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cnc4n3cccc4C"                                                                                                                                
A1BYS SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cnc4n3cccc4C"                                                                                                                                
# 
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 
A1BYS "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-({(4M)-4-[(4S)-8-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amino)phenyl]propanamide" 
A1BYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-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 
A1BYS "Create component" 2025-02-28 RCSB 
A1BYS "Modify PCM"       2025-02-28 RCSB 
A1BYS "Initial release"  2025-10-08 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BYS 
_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               C01 
_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      ? 
# 
