data_A1A5V
# 
_chem_comp.id                                    A1A5V 
_chem_comp.name                                  "(4S)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-(propan-2-yl)-1H-imidazo[1,2-b]pyrazol-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AUR-3418 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_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                        369.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5V 
_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        9D3V 
_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 
A1A5V C1   C1  C 0 1 N N N N N N 48.122 -3.447 27.071 5.866  3.542  0.479  C1   A1A5V 1  
A1A5V C3   C2  C 0 1 N N N N N N 49.618 -1.538 26.977 4.128  1.899  0.329  C3   A1A5V 2  
A1A5V C4   C3  C 0 1 N N N N N N 49.917 -1.572 25.482 4.499  0.979  -0.837 C4   A1A5V 3  
A1A5V C5   C4  C 0 1 N N N N N N 51.113 -0.657 25.198 3.998  -0.437 -0.544 C5   A1A5V 4  
A1A5V C7   C5  C 0 1 N N N N N N 52.088 -1.324 27.454 2.164  0.425  0.784  C7   A1A5V 5  
A1A5V C8   C6  C 0 1 N N N N N N 50.819 -2.160 27.702 2.610  1.867  0.530  C8   A1A5V 6  
A1A5V N10  N1  N 0 1 Y N N N N N 54.457 -0.267 26.652 2.872  -2.725 -0.269 N10  A1A5V 7  
A1A5V C11  C7  C 0 1 Y N N N N N 55.496 0.553  26.428 2.428  -3.967 -0.141 C11  A1A5V 8  
A1A5V C12  C8  C 0 1 Y N N N N N 55.571 1.368  25.306 1.077  -4.186 0.043  C12  A1A5V 9  
A1A5V C15  C9  C 0 1 Y N N N N N 53.748 1.903  22.078 -2.002 -2.152 0.197  C15  A1A5V 10 
A1A5V C18  C10 C 0 1 Y N N N N N 52.699 2.174  18.832 -4.969 -0.128 0.123  C18  A1A5V 11 
A1A5V C19  C11 C 0 1 Y N N N N N 51.640 1.178  18.625 -4.630 1.150  -0.016 C19  A1A5V 12 
A1A5V C23  C12 C 0 1 N N N N N N 51.271 -1.814 20.521 -2.847 3.151  -1.542 C23  A1A5V 13 
A1A5V C24  C13 C 0 1 N N N N N N 49.501 -0.081 21.196 -2.744 3.394  0.942  C24  A1A5V 14 
A1A5V O2   O1  O 0 1 N N N N N N 48.348 -2.072 27.346 4.543  3.234  0.036  O2   A1A5V 15 
A1A5V N6   N2  N 0 1 N N N N N N 52.295 -0.890 26.055 2.541  -0.414 -0.360 N6   A1A5V 16 
A1A5V C9   C14 C 0 1 Y N N N N N 53.471 -0.183 25.755 2.039  -1.696 -0.223 C9   A1A5V 17 
A1A5V C13  C15 C 0 1 Y N N N N N 54.517 1.306  24.406 0.223  -3.082 0.087  C13  A1A5V 18 
A1A5V N14  N3  N 0 1 N N N N N N 54.554 2.079  23.227 -1.140 -3.254 0.270  N14  A1A5V 19 
A1A5V N16  N4  N 0 1 Y N N N N N 53.973 2.665  20.879 -3.315 -2.197 0.257  N16  A1A5V 20 
A1A5V N17  N5  N 0 1 Y N N N N N 53.044 2.027  20.139 -3.814 -0.893 0.149  N17  A1A5V 21 
A1A5V C20  C16 C 0 1 N N N N N N 50.991 1.009  17.266 -5.586 2.312  -0.090 C20  A1A5V 22 
A1A5V N21  N6  N 0 1 Y N N N N N 51.481 0.565  19.841 -3.251 1.231  -0.082 N21  A1A5V 23 
A1A5V C22  C17 C 0 1 N N N N N N 50.542 -0.510 20.148 -2.463 2.457  -0.234 C22  A1A5V 24 
A1A5V C25  C18 C 0 1 Y N N N N N 52.361 1.129  20.680 -2.753 -0.050 0.022  C25  A1A5V 25 
A1A5V C26  C19 C 0 1 Y N N N N N 52.657 0.904  21.952 -1.611 -0.817 0.055  C26  A1A5V 26 
A1A5V N27  N7  N 0 1 Y N N N N N 53.459 0.517  24.620 0.736  -1.863 -0.048 N27  A1A5V 27 
A1A5V H1_1 H1  H 0 0 N N N N N N 47.111 -3.727 27.403 5.926  3.417  1.560  H1_1 A1A5V 28 
A1A5V H1_3 H2  H 0 0 N N N N N N 48.214 -3.624 25.989 6.576  2.871  -0.004 H1_3 A1A5V 29 
A1A5V H1_2 H3  H 0 0 N N N N N N 48.866 -4.055 27.607 6.106  4.573  0.219  H1_2 A1A5V 30 
A1A5V HC3  H4  H 0 1 N N N N N N 49.615 -0.475 27.260 4.622  1.555  1.238  HC3  A1A5V 31 
A1A5V H4_2 H5  H 0 0 N N N N N N 49.039 -1.218 24.921 4.035  1.347  -1.753 H4_2 A1A5V 32 
A1A5V H4_1 H6  H 0 0 N N N N N N 50.158 -2.601 25.176 5.582  0.965  -0.958 H4_1 A1A5V 33 
A1A5V H5_1 H7  H 0 0 N N N N N N 51.416 -0.806 24.151 4.249  -1.091 -1.379 H5_1 A1A5V 34 
A1A5V H5_2 H8  H 0 0 N N N N N N 50.788 0.384  25.341 4.473  -0.809 0.364  H5_2 A1A5V 35 
A1A5V H7_1 H9  H 0 0 N N N N N N 52.957 -1.928 27.755 2.647  0.049  1.686  H7_1 A1A5V 36 
A1A5V H7_2 H10 H 0 0 N N N N N N 52.031 -0.424 28.084 1.082  0.397  0.913  H7_2 A1A5V 37 
A1A5V H8_1 H11 H 0 0 N N N N N N 50.613 -2.194 28.782 2.343  2.487  1.387  H8_1 A1A5V 38 
A1A5V H8_2 H12 H 0 0 N N N N N N 50.979 -3.182 27.327 2.116  2.249  -0.363 H8_2 A1A5V 39 
A1A5V HC11 H13 H 0 0 N N N N N N 56.302 0.580  27.146 3.115  -4.799 -0.181 HC11 A1A5V 40 
A1A5V HC12 H14 H 0 0 N N N N N N 56.414 2.022  25.141 0.690  -5.189 0.149  HC12 A1A5V 41 
A1A5V HC18 H15 H 0 0 N N N N N N 53.110 2.865  18.111 -5.977 -0.507 0.203  HC18 A1A5V 42 
A1A5V H232 H16 H 0 0 N N N N N N 50.532 -2.597 20.745 -3.908 3.402  -1.523 H232 A1A5V 43 
A1A5V H231 H17 H 0 0 N N N N N N 51.902 -2.135 19.679 -2.261 4.063  -1.656 H231 A1A5V 44 
A1A5V H233 H18 H 0 0 N N N N N N 51.901 -1.641 21.406 -2.647 2.484  -2.381 H233 A1A5V 45 
A1A5V H243 H19 H 0 0 N N N N N N 48.816 -0.918 21.397 -3.805 3.644  0.962  H243 A1A5V 46 
A1A5V H242 H20 H 0 0 N N N N N N 50.014 0.205  22.126 -2.470 2.899  1.874  H242 A1A5V 47 
A1A5V H241 H21 H 0 0 N N N N N N 48.929 0.777  20.814 -2.158 4.305  0.829  H241 A1A5V 48 
A1A5V HN14 H22 H 0 0 N N N N N N 55.217 2.827  23.201 -1.498 -4.138 0.449  HN14 A1A5V 49 
A1A5V H203 H23 H 0 0 N N N N N N 51.551 0.264  16.682 -6.610 1.946  -0.011 H203 A1A5V 50 
A1A5V H202 H24 H 0 0 N N N N N N 49.953 0.668  17.395 -5.383 3.002  0.729  H202 A1A5V 51 
A1A5V H201 H25 H 0 0 N N N N N N 50.997 1.972  16.734 -5.457 2.829  -1.041 H201 A1A5V 52 
A1A5V HC22 H26 H 0 0 N N N N N N 49.981 -0.724 19.226 -1.402 2.207  -0.254 HC22 A1A5V 53 
A1A5V HC26 H27 H 0 0 N N N N N N 52.238 0.214  22.669 -0.596 -0.454 -0.022 HC26 A1A5V 54 
# 
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 
A1A5V C20 C19  SING N N 1  
A1A5V C19 C18  DOUB Y N 2  
A1A5V C19 N21  SING Y N 3  
A1A5V C18 N17  SING Y N 4  
A1A5V N21 C22  SING N N 5  
A1A5V N21 C25  SING Y N 6  
A1A5V N17 C25  SING Y N 7  
A1A5V N17 N16  SING Y N 8  
A1A5V C22 C23  SING N N 9  
A1A5V C22 C24  SING N N 10 
A1A5V C25 C26  DOUB Y N 11 
A1A5V N16 C15  DOUB Y N 12 
A1A5V C26 C15  SING Y N 13 
A1A5V C15 N14  SING N N 14 
A1A5V N14 C13  SING N N 15 
A1A5V C13 N27  DOUB Y N 16 
A1A5V C13 C12  SING Y N 17 
A1A5V N27 C9   SING Y N 18 
A1A5V C5  C4   SING N N 19 
A1A5V C5  N6   SING N N 20 
A1A5V C12 C11  DOUB Y N 21 
A1A5V C4  C3   SING N N 22 
A1A5V C9  N6   SING N N 23 
A1A5V C9  N10  DOUB Y N 24 
A1A5V N6  C7   SING N N 25 
A1A5V C11 N10  SING Y N 26 
A1A5V C3  O2   SING N N 27 
A1A5V C3  C8   SING N N 28 
A1A5V C1  O2   SING N N 29 
A1A5V C7  C8   SING N N 30 
A1A5V C1  H1_1 SING N N 31 
A1A5V C1  H1_3 SING N N 32 
A1A5V C1  H1_2 SING N N 33 
A1A5V C3  HC3  SING N N 34 
A1A5V C4  H4_2 SING N N 35 
A1A5V C4  H4_1 SING N N 36 
A1A5V C5  H5_1 SING N N 37 
A1A5V C5  H5_2 SING N N 38 
A1A5V C7  H7_1 SING N N 39 
A1A5V C7  H7_2 SING N N 40 
A1A5V C8  H8_1 SING N N 41 
A1A5V C8  H8_2 SING N N 42 
A1A5V C11 HC11 SING N N 43 
A1A5V C12 HC12 SING N N 44 
A1A5V C18 HC18 SING N N 45 
A1A5V C23 H232 SING N N 46 
A1A5V C23 H231 SING N N 47 
A1A5V C23 H233 SING N N 48 
A1A5V C24 H243 SING N N 49 
A1A5V C24 H242 SING N N 50 
A1A5V C24 H241 SING N N 51 
A1A5V N14 HN14 SING N N 52 
A1A5V C20 H203 SING N N 53 
A1A5V C20 H202 SING N N 54 
A1A5V C20 H201 SING N N 55 
A1A5V C22 HC22 SING N N 56 
A1A5V C26 HC26 SING N N 57 
# 
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 
A1A5V SMILES           ACDLabs              14.52 "COC1CCN(CC1)c1nccc(Nc2cc3n(c(C)cn3n2)C(C)C)n1"                                                                                                           
A1A5V InChI            InChI                1.06  "InChI=1S/C19H27N7O/c1-13(2)26-14(3)12-25-18(26)11-17(23-25)21-16-5-8-20-19(22-16)24-9-6-15(27-4)7-10-24/h5,8,11-13,15H,6-7,9-10H2,1-4H3,(H,20,21,22,23)" 
A1A5V InChIKey         InChI                1.06  ZZKCZHHGEXPUGC-UHFFFAOYSA-N                                                                                                                               
A1A5V SMILES_CANONICAL CACTVS               3.385 "COC1CCN(CC1)c2nccc(Nc3cc4n(cc(C)n4C(C)C)n3)n2"                                                                                                           
A1A5V SMILES           CACTVS               3.385 "COC1CCN(CC1)c2nccc(Nc3cc4n(cc(C)n4C(C)C)n3)n2"                                                                                                           
A1A5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cn2c(n1C(C)C)cc(n2)Nc3ccnc(n3)N4CCC(CC4)OC"                                                                                                           
A1A5V SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cn2c(n1C(C)C)cc(n2)Nc3ccnc(n3)N4CCC(CC4)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 
A1A5V "SYSTEMATIC NAME" ACDLabs              14.52 "(4S)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-(propan-2-yl)-1H-imidazo[1,2-b]pyrazol-6-amine" 
A1A5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[1,2-b]pyrazol-6-amine"        
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1A5V 
_pdbx_chem_comp_synonyms.name         AUR-3418 
_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 
A1A5V "Create component" 2024-09-10 RCSB 
A1A5V "Initial release"  2025-03-05 RCSB 
# 
