data_A1A5L
# 
_chem_comp.id                                    A1A5L 
_chem_comp.name                                  "(4S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-N-{2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1H-imidazo[1,2-b]pyrazol-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 F N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AUR-8250 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        485.554 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5L 
_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        9D3W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A5L C1   C1  C 0 1 N N N N N N -47.721 2.974  26.936 2.923  5.906  -0.869 C1   A1A5L 1  
A1A5L C3   C2  C 0 1 N N R N N N -50.002 2.296  26.872 2.800  3.526  -0.613 C3   A1A5L 2  
A1A5L C5   C3  C 0 1 N N N N N N -51.152 2.037  27.857 1.723  2.448  -0.763 C5   A1A5L 3  
A1A5L C6   C4  C 0 1 N N N N N N -52.503 2.056  27.128 2.395  1.087  -0.959 C6   A1A5L 4  
A1A5L C8   C5  C 0 1 N N N N N N -51.371 1.254  25.012 4.322  1.787  0.332  C8   A1A5L 5  
A1A5L C12  C6  C 0 1 Y N N N N N -53.583 0.324  25.683 3.772  -0.488 0.113  C12  A1A5L 6  
A1A5L N13  N1  N 0 1 Y N N N N N -54.573 0.343  26.579 5.085  -0.656 0.163  N13  A1A5L 7  
A1A5L C15  C7  C 0 1 Y N N N N N -55.565 -1.374 25.262 4.795  -2.964 -0.046 C15  A1A5L 8  
A1A5L C16  C8  C 0 1 Y N N N N N -54.527 -1.246 24.349 3.414  -2.756 -0.101 C16  A1A5L 9  
A1A5L C18  C9  C 0 1 Y N N N N N -53.758 -1.842 22.013 1.163  -3.621 -0.177 C18  A1A5L 10 
A1A5L C21  C10 C 0 1 Y N N N N N -52.787 -2.172 18.753 -2.381 -4.201 -0.071 C21  A1A5L 11 
A1A5L C23  C11 C 0 1 N N N N N N -51.042 -1.140 17.147 -4.512 -2.852 0.075  C23  A1A5L 12 
A1A5L C27  C12 C 0 1 N N N N N N -48.319 1.001  21.226 -3.386 1.213  1.503  C27  A1A5L 13 
A1A5L C30  C13 C 0 1 N N N N N N -51.041 1.767  20.260 -3.201 -0.159 -1.085 C30  A1A5L 14 
A1A5L C32  C14 C 0 1 N N N N N N -49.405 3.764  23.162 -6.342 1.868  -0.484 C32  A1A5L 15 
A1A5L C33  C15 C 0 1 N N N N N N -48.011 4.104  22.647 -5.664 3.253  -0.436 C33  A1A5L 16 
A1A5L C35  C16 C 0 1 Y N N N N N -52.362 -1.129 20.586 -0.831 -2.612 -0.049 C35  A1A5L 17 
A1A5L C36  C17 C 0 1 Y N N N N N -52.628 -0.882 21.872 0.525  -2.380 -0.088 C36  A1A5L 18 
A1A5L O2   O1  O 0 1 N N N N N N -48.764 2.250  27.568 2.180  4.791  -0.373 O2   A1A5L 19 
A1A5L N7   N2  N 0 1 N N N N N N -52.493 1.162  25.955 3.251  0.791  0.196  N7   A1A5L 20 
A1A5L C9   C18 C 0 1 N N S N N N -50.025 1.245  25.744 3.708  3.169  0.567  C9   A1A5L 21 
A1A5L F11  F1  F 0 1 N N N N N N -49.805 0.027  26.240 2.955  3.152  1.746  F11  A1A5L 22 
A1A5L C14  C19 C 0 1 Y N N N N N -55.538 -0.560 26.377 5.621  -1.865 0.086  C14  A1A5L 23 
A1A5L N17  N3  N 0 1 N N N N N N -54.543 -2.019 23.173 2.547  -3.828 -0.240 N17  A1A5L 24 
A1A5L N19  N4  N 0 1 Y N N N N N -54.033 -2.585 20.819 0.243  -4.562 -0.186 N19  A1A5L 25 
A1A5L N20  N5  N 0 1 Y N N N N N -53.098 -1.995 20.062 -1.017 -3.958 -0.109 N20  A1A5L 26 
A1A5L C22  C20 C 0 1 Y N N N N N -51.680 -1.244 18.517 -3.018 -3.036 0.010  C22  A1A5L 27 
A1A5L N24  N6  N 0 1 Y N N N N N -51.463 -0.625 19.722 -2.076 -2.024 0.028  N24  A1A5L 28 
A1A5L C25  C21 C 0 1 N N N N N N -50.446 0.380  19.992 -2.352 -0.587 0.114  C25  A1A5L 29 
A1A5L C26  C22 C 0 1 N N N N N N -49.457 -0.030 21.104 -3.109 -0.290 1.409  C26  A1A5L 30 
A1A5L C28  C23 C 0 1 N N N N N N -48.912 2.409  21.461 -4.210 1.657  0.300  C28  A1A5L 31 
A1A5L C29  C24 C 0 1 N N N N N N -49.908 2.803  20.340 -3.478 1.344  -1.000 C29  A1A5L 32 
A1A5L O31  O2  O 0 1 N N N N N N -49.550 2.440  22.697 -5.496 1.011  0.313  O31  A1A5L 33 
A1A5L O34  O3  O 0 1 N N N N N N -47.874 3.333  21.466 -4.491 3.066  0.384  O34  A1A5L 34 
A1A5L N37  N7  N 0 1 Y N N N N N -53.514 -0.392 24.551 2.945  -1.515 -0.019 N37  A1A5L 35 
A1A5L H1_1 H1  H 0 0 N N N N N N -46.801 2.890  27.533 3.049  5.809  -1.947 H1_1 A1A5L 36 
A1A5L H1_3 H2  H 0 0 N N N N N N -47.545 2.562  25.932 2.386  6.828  -0.647 H1_3 A1A5L 37 
A1A5L H1_2 H3  H 0 0 N N N N N N -48.008 4.033  26.853 3.902  5.932  -0.390 H1_2 A1A5L 38 
A1A5L HC3  H4  H 0 1 N N N N N N -50.145 3.290  26.423 3.393  3.578  -1.527 HC3  A1A5L 39 
A1A5L H5_1 H5  H 0 0 N N N N N N -51.009 1.053  28.328 1.106  2.423  0.135  H5_1 A1A5L 40 
A1A5L H5_2 H6  H 0 0 N N N N N N -51.148 2.819  28.631 1.099  2.674  -1.628 H5_2 A1A5L 41 
A1A5L H6_2 H7  H 0 0 N N N N N N -52.715 3.082  26.794 1.631  0.315  -1.052 H6_2 A1A5L 42 
A1A5L H6_1 H8  H 0 0 N N N N N N -53.289 1.726  27.823 3.001  1.108  -1.865 H6_1 A1A5L 43 
A1A5L H8_2 H9  H 0 0 N N N N N N -51.461 2.189  24.439 4.958  1.524  1.178  H8_2 A1A5L 44 
A1A5L H8_1 H10 H 0 0 N N N N N N -51.410 0.397  24.324 4.919  1.805  -0.579 H8_1 A1A5L 45 
A1A5L HC15 H11 H 0 0 N N N N N N -56.364 -2.084 25.106 5.206  -3.960 -0.110 HC15 A1A5L 46 
A1A5L HC21 H12 H 0 0 N N N N N N -53.251 -2.844 18.046 -2.849 -5.174 -0.102 HC21 A1A5L 47 
A1A5L H231 H13 H 0 0 N N N N N N -51.564 -0.373 16.556 -5.000 -3.826 0.045  H231 A1A5L 48 
A1A5L H233 H14 H 0 0 N N N N N N -49.984 -0.861 17.256 -4.775 -2.342 1.002  H233 A1A5L 49 
A1A5L H232 H15 H 0 0 N N N N N N -51.115 -2.110 16.634 -4.842 -2.254 -0.775 H232 A1A5L 50 
A1A5L H271 H16 H 0 0 N N N N N N -47.671 0.731  22.073 -3.938 1.424  2.419  H271 A1A5L 51 
A1A5L H272 H17 H 0 0 N N N N N N -47.728 1.004  20.298 -2.441 1.756  1.516  H272 A1A5L 52 
A1A5L H301 H18 H 0 0 N N N N N N -51.727 2.036  19.443 -2.665 -0.379 -2.008 H301 A1A5L 53 
A1A5L H302 H19 H 0 0 N N N N N N -51.592 1.752  21.212 -4.145 -0.704 -1.074 H302 A1A5L 54 
A1A5L H322 H20 H 0 0 N N N N N N -49.453 3.814  24.260 -7.342 1.921  -0.053 H322 A1A5L 55 
A1A5L H321 H21 H 0 0 N N N N N N -50.168 4.429  22.731 -6.391 1.506  -1.510 H321 A1A5L 56 
A1A5L H332 H22 H 0 0 N N N N N N -47.245 3.825  23.385 -5.378 3.569  -1.439 H332 A1A5L 57 
A1A5L H331 H23 H 0 0 N N N N N N -47.930 5.178  22.422 -6.332 3.986  0.016  H331 A1A5L 58 
A1A5L HC36 H24 H 0 0 N N N N N N -52.172 -0.206 22.580 1.008  -1.415 -0.055 HC36 A1A5L 59 
A1A5L HC9  H25 H 0 1 N N N N N N -49.244 1.515  25.018 4.502  3.910  0.653  HC9  A1A5L 60 
A1A5L HC14 H26 H 0 0 N N N N N N -56.324 -0.656 27.112 6.693  -1.991 0.127  HC14 A1A5L 61 
A1A5L HN17 H27 H 0 0 N N N N N N -55.187 -2.784 23.157 2.898  -4.721 -0.380 HN17 A1A5L 62 
A1A5L HC25 H28 H 0 0 N N N N N N -49.845 0.480  19.076 -1.411 -0.036 0.108  HC25 A1A5L 63 
A1A5L H261 H29 H 0 0 N N N N N N -49.995 -0.090 22.062 -2.507 -0.602 2.262  H261 A1A5L 64 
A1A5L H262 H30 H 0 0 N N N N N N -49.029 -1.014 20.862 -4.053 -0.834 1.412  H262 A1A5L 65 
A1A5L H292 H31 H 0 0 N N N N N N -49.378 2.839  19.377 -2.535 1.889  -1.026 H292 A1A5L 66 
A1A5L H291 H32 H 0 0 N N N N N N -50.334 3.793  20.561 -4.095 1.647  -1.846 H291 A1A5L 67 
# 
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 
A1A5L C23 C22  SING N N 1  
A1A5L C22 C21  DOUB Y N 2  
A1A5L C22 N24  SING Y N 3  
A1A5L C21 N20  SING Y N 4  
A1A5L N24 C25  SING N N 5  
A1A5L N24 C35  SING Y N 6  
A1A5L C25 C30  SING N N 7  
A1A5L C25 C26  SING N N 8  
A1A5L N20 C35  SING Y N 9  
A1A5L N20 N19  SING Y N 10 
A1A5L C30 C29  SING N N 11 
A1A5L C29 C28  SING N N 12 
A1A5L C35 C36  DOUB Y N 13 
A1A5L N19 C18  DOUB Y N 14 
A1A5L C26 C27  SING N N 15 
A1A5L C27 C28  SING N N 16 
A1A5L C28 O34  SING N N 17 
A1A5L C28 O31  SING N N 18 
A1A5L O34 C33  SING N N 19 
A1A5L C36 C18  SING Y N 20 
A1A5L C18 N17  SING N N 21 
A1A5L C33 C32  SING N N 22 
A1A5L O31 C32  SING N N 23 
A1A5L N17 C16  SING N N 24 
A1A5L C16 N37  DOUB Y N 25 
A1A5L C16 C15  SING Y N 26 
A1A5L N37 C12  SING Y N 27 
A1A5L C8  C9   SING N N 28 
A1A5L C8  N7   SING N N 29 
A1A5L C15 C14  DOUB Y N 30 
A1A5L C12 N7   SING N N 31 
A1A5L C12 N13  DOUB Y N 32 
A1A5L C9  F11  SING N N 33 
A1A5L C9  C3   SING N N 34 
A1A5L N7  C6   SING N N 35 
A1A5L C14 N13  SING Y N 36 
A1A5L C3  O2   SING N N 37 
A1A5L C3  C5   SING N N 38 
A1A5L C1  O2   SING N N 39 
A1A5L C6  C5   SING N N 40 
A1A5L C1  H1_1 SING N N 41 
A1A5L C1  H1_3 SING N N 42 
A1A5L C1  H1_2 SING N N 43 
A1A5L C3  HC3  SING N N 44 
A1A5L C5  H5_1 SING N N 45 
A1A5L C5  H5_2 SING N N 46 
A1A5L C6  H6_2 SING N N 47 
A1A5L C6  H6_1 SING N N 48 
A1A5L C8  H8_2 SING N N 49 
A1A5L C8  H8_1 SING N N 50 
A1A5L C15 HC15 SING N N 51 
A1A5L C21 HC21 SING N N 52 
A1A5L C23 H231 SING N N 53 
A1A5L C23 H233 SING N N 54 
A1A5L C23 H232 SING N N 55 
A1A5L C27 H271 SING N N 56 
A1A5L C27 H272 SING N N 57 
A1A5L C30 H301 SING N N 58 
A1A5L C30 H302 SING N N 59 
A1A5L C32 H322 SING N N 60 
A1A5L C32 H321 SING N N 61 
A1A5L C33 H332 SING N N 62 
A1A5L C33 H331 SING N N 63 
A1A5L C36 HC36 SING N N 64 
A1A5L C9  HC9  SING N N 65 
A1A5L C14 HC14 SING N N 66 
A1A5L N17 HN17 SING N N 67 
A1A5L C25 HC25 SING N N 68 
A1A5L C26 H261 SING N N 69 
A1A5L C26 H262 SING N N 70 
A1A5L C29 H292 SING N N 71 
A1A5L C29 H291 SING N N 72 
# 
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 
A1A5L SMILES           ACDLabs              14.52 "COC1CCN(CC1F)c1nccc(n1)Nc1cc2n(cc(C)n2C2CCC3(CC2)OCCO3)n1"                                                                                                                                                         
A1A5L InChI            InChI                1.06  "InChI=1S/C24H32FN7O3/c1-16-14-31-22(32(16)17-3-7-24(8-4-17)34-11-12-35-24)13-21(29-31)27-20-5-9-26-23(28-20)30-10-6-19(33-2)18(25)15-30/h5,9,13-14,17-19H,3-4,6-8,10-12,15H2,1-2H3,(H,26,27,28,29)/t18-,19+/m0/s1" 
A1A5L InChIKey         InChI                1.06  GAQRUWQPUKBNTR-RBUKOAKNSA-N                                                                                                                                                                                         
A1A5L SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1CCN(C[C@@H]1F)c2nccc(Nc3cc4n(cc(C)n4C5CCC6(CC5)OCCO6)n3)n2"                                                                                                                                               
A1A5L SMILES           CACTVS               3.385 "CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n(cc(C)n4C5CCC6(CC5)OCCO6)n3)n2"                                                                                                                                                   
A1A5L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cn2c(n1C3CCC4(CC3)OCCO4)cc(n2)Nc5ccnc(n5)N6CC[C@H]([C@H](C6)F)OC"                                                                                                                                               
A1A5L SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cn2c(n1C3CCC4(CC3)OCCO4)cc(n2)Nc5ccnc(n5)N6CCC(C(C6)F)OC"                                                                                                                                                       
# 
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 
A1A5L "SYSTEMATIC NAME" ACDLabs              14.52 "(4S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-N-{2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1H-imidazo[1,2-b]pyrazol-6-amine"      
A1A5L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(1,4-dioxaspiro[4.5]decan-8-yl)-~{N}-[2-[(3~{S},4~{R})-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-imidazo[1,2-b]pyrazol-6-amine" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1A5L 
_pdbx_chem_comp_synonyms.name         AUR-8250 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A5L "Create component" 2024-09-09 RCSB 
A1A5L "Modify synonyms"  2024-09-10 RCSB 
A1A5L "Initial release"  2025-03-05 RCSB 
# 
