data_A1BJJ
# 
_chem_comp.id                                    A1BJJ 
_chem_comp.name                                  "(4R)-N-[(1s,4S)-4-(3-hydroxy-2-methylbenzamido)cyclohexyl]imidazo[1,2-a]pyrimidine-7-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        393.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJJ 
_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        7HQ6 
_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 
A1BJJ C3   C1  C 0 1 Y N N N N N -55.489 -27.725 10.456 -4.273 0.505  0.183  C3   A1BJJ 1  
A1BJJ C6   C2  C 0 1 N N N N N N -54.217 -30.613 8.355  -1.279 -1.783 0.681  C6   A1BJJ 2  
A1BJJ C9   C3  C 0 1 N N N N N N -51.634 -30.508 6.938  1.410  -2.935 0.516  C9   A1BJJ 3  
A1BJJ C12  C4  C 0 1 Y N N N N N -48.505 -29.489 5.114  4.139  -0.436 -0.366 C12  A1BJJ 4  
A1BJJ C14  C5  C 0 1 Y N N N N N -46.366 -29.330 5.975  4.473  1.764  0.258  C14  A1BJJ 5  
A1BJJ C17  C6  C 0 1 Y N N N N N -44.481 -29.161 4.821  6.127  3.086  -0.349 C17  A1BJJ 6  
A1BJJ C23  C7  C 0 1 N N N N N N -53.061 -31.541 8.720  -0.315 -1.737 1.869  C23  A1BJJ 7  
A1BJJ C19  C8  C 0 1 Y N N N N N -46.688 -29.255 3.603  6.039  0.739  -1.204 C19  A1BJJ 8  
A1BJJ C1   C9  C 0 1 N N N N N N -57.396 -28.730 11.818 -5.856 -0.702 -1.355 C1   A1BJJ 9  
A1BJJ C27  C10 C 0 1 Y N N N N N -55.378 -25.516 12.128 -5.954 2.708  0.282  C27  A1BJJ 10 
A1BJJ C11  C11 C 0 1 N N N N N N -49.946 -29.779 5.307  3.331  -1.677 -0.297 C11  A1BJJ 11 
A1BJJ C16  C12 C 0 1 Y N N N N N -44.228 -29.222 6.151  5.290  3.761  0.474  C16  A1BJJ 12 
A1BJJ C2   C13 C 0 1 Y N N N N N -56.382 -27.649 11.535 -5.472 0.499  -0.531 C2   A1BJJ 13 
A1BJJ C20  C14 C 0 1 Y N N N N N -48.009 -29.379 3.789  5.311  -0.402 -1.152 C20  A1BJJ 14 
A1BJJ C22  C15 C 0 1 N N N N N N -51.702 -30.930 8.391  0.612  -2.953 1.821  C22  A1BJJ 15 
A1BJJ C25  C16 C 0 1 Y N N N N N -54.558 -26.714 10.221 -3.925 1.621  0.944  C25  A1BJJ 16 
A1BJJ C26  C17 C 0 1 Y N N N N N -54.507 -25.613 11.058 -4.766 2.714  0.989  C26  A1BJJ 17 
A1BJJ C28  C18 C 0 1 Y N N N N N -56.304 -26.523 12.360 -6.309 1.601  -0.478 C28  A1BJJ 18 
A1BJJ C4   C19 C 0 1 N N N N N N -55.504 -28.874 9.498  -3.377 -0.671 0.137  C4   A1BJJ 19 
A1BJJ C7   C20 C 0 1 N N N N N N -54.100 -30.104 6.921  -0.481 -1.766 -0.624 C7   A1BJJ 20 
A1BJJ C8   C21 C 0 1 N N N N N N -52.726 -29.505 6.634  0.446  -2.982 -0.672 C8   A1BJJ 21 
A1BJJ N10  N1  N 0 1 N N N N N N -50.305 -30.023 6.574  2.209  -1.709 0.449  N10  A1BJJ 22 
A1BJJ N13  N2  N 0 1 Y N N N N N -47.700 -29.456 6.194  3.759  0.635  0.305  N13  A1BJJ 23 
A1BJJ N15  N3  N 0 1 Y N N N N N -45.393 -29.327 6.884  4.297  2.947  0.832  N15  A1BJJ 24 
A1BJJ N18  N4  N 0 1 Y N N N N N -45.850 -29.229 4.695  5.621  1.828  -0.494 N18  A1BJJ 25 
A1BJJ N5   N5  N 0 1 N N N N N N -54.338 -29.502 9.296  -2.167 -0.619 0.727  N5   A1BJJ 26 
A1BJJ O21  O1  O 0 1 N N N N N N -50.736 -29.786 4.362  3.680  -2.664 -0.914 O21  A1BJJ 27 
A1BJJ O24  O2  O 0 1 N N N N N N -56.540 -29.212 8.932  -3.733 -1.684 -0.433 O24  A1BJJ 28 
A1BJJ O29  O3  O 0 1 N N N N N N -57.179 -26.446 13.395 -7.478 1.600  -1.171 O29  A1BJJ 29 
A1BJJ H6   H1  H 0 1 N N N N N N -55.140 -31.208 8.413  -1.874 -2.695 0.731  H6   A1BJJ 30 
A1BJJ H9   H2  H 0 1 N N N N N N -51.840 -31.403 6.333  2.070  -3.802 0.482  H9   A1BJJ 31 
A1BJJ H17  H3  H 0 1 N N N N N N -43.757 -29.076 4.024  7.025  3.472  -0.808 H17  A1BJJ 32 
A1BJJ H23A H4  H 0 0 N N N N N N -53.103 -31.751 9.799  0.279  -0.825 1.819  H23A A1BJJ 33 
A1BJJ H23B H5  H 0 0 N N N N N N -53.171 -32.481 8.159  -0.884 -1.749 2.799  H23B A1BJJ 34 
A1BJJ H19  H6  H 0 1 N N N N N N -46.284 -29.176 2.605  6.939  0.787  -1.799 H19  A1BJJ 35 
A1BJJ H1A  H7  H 0 1 N N N N N N -56.954 -29.481 12.490 -6.328 -1.447 -0.714 H1A  A1BJJ 36 
A1BJJ H1B  H8  H 0 1 N N N N N N -58.281 -28.286 12.297 -6.555 -0.400 -2.135 H1B  A1BJJ 37 
A1BJJ H1C  H9  H 0 1 N N N N N N -57.692 -29.211 10.874 -4.964 -1.130 -1.812 H1C  A1BJJ 38 
A1BJJ H27  H10 H 0 1 N N N N N N -55.337 -24.658 12.782 -6.608 3.566  0.321  H27  A1BJJ 39 
A1BJJ H16  H11 H 0 1 N N N N N N -43.239 -29.192 6.583  5.408  4.787  0.788  H16  A1BJJ 40 
A1BJJ H20  H12 H 0 1 N N N N N N -48.684 -29.395 2.946  5.624  -1.275 -1.706 H20  A1BJJ 41 
A1BJJ H22B H13 H 0 0 N N N N N N -50.916 -31.674 8.587  0.017  -3.865 1.871  H22B A1BJJ 42 
A1BJJ H22A H14 H 0 0 N N N N N N -51.540 -30.049 9.029  1.298  -2.920 2.667  H22A A1BJJ 43 
A1BJJ H25  H15 H 0 1 N N N N N N -53.877 -26.790 9.386  -2.998 1.630  1.498  H25  A1BJJ 44 
A1BJJ H26  H16 H 0 1 N N N N N N -53.787 -24.829 10.876 -4.495 3.578  1.579  H26  A1BJJ 45 
A1BJJ H7B  H17 H 0 1 N N N N N N -54.865 -29.331 6.755  -1.168 -1.799 -1.470 H7B  A1BJJ 46 
A1BJJ H7A  H18 H 0 1 N N N N N N -54.272 -30.944 6.232  0.114  -0.854 -0.674 H7A  A1BJJ 47 
A1BJJ H8A  H19 H 0 1 N N N N N N -52.670 -29.220 5.573  1.015  -2.970 -1.602 H8A  A1BJJ 48 
A1BJJ H8B  H20 H 0 1 N N N N N N -52.582 -28.613 7.261  -0.149 -3.894 -0.622 H8B  A1BJJ 49 
A1BJJ H10  H21 H 0 1 N N N N N N -49.636 -29.867 7.301  1.930  -0.921 0.941  H10  A1BJJ 50 
A1BJJ H5   H22 H 0 1 N N N N N N -53.529 -29.203 9.802  -1.883 0.190  1.181  H5   A1BJJ 51 
A1BJJ H29  H23 H 0 1 N N N N N N -57.028 -25.642 13.878 -7.403 1.947  -2.070 H29  A1BJJ 52 
# 
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 
A1BJJ C19 C20  DOUB Y N 1  
A1BJJ C19 N18  SING Y N 2  
A1BJJ C20 C12  SING Y N 3  
A1BJJ O21 C11  DOUB N N 4  
A1BJJ N18 C17  SING Y N 5  
A1BJJ N18 C14  SING Y N 6  
A1BJJ C17 C16  DOUB Y N 7  
A1BJJ C12 C11  SING N N 8  
A1BJJ C12 N13  DOUB Y N 9  
A1BJJ C11 N10  SING N N 10 
A1BJJ C14 N13  SING Y N 11 
A1BJJ C14 N15  DOUB Y N 12 
A1BJJ C16 N15  SING Y N 13 
A1BJJ N10 C9   SING N N 14 
A1BJJ C8  C7   SING N N 15 
A1BJJ C8  C9   SING N N 16 
A1BJJ C7  C6   SING N N 17 
A1BJJ C9  C22  SING N N 18 
A1BJJ C6  C23  SING N N 19 
A1BJJ C6  N5   SING N N 20 
A1BJJ C22 C23  SING N N 21 
A1BJJ O24 C4   DOUB N N 22 
A1BJJ N5  C4   SING N N 23 
A1BJJ C4  C3   SING N N 24 
A1BJJ C25 C3   DOUB Y N 25 
A1BJJ C25 C26  SING Y N 26 
A1BJJ C3  C2   SING Y N 27 
A1BJJ C26 C27  DOUB Y N 28 
A1BJJ C2  C1   SING N N 29 
A1BJJ C2  C28  DOUB Y N 30 
A1BJJ C27 C28  SING Y N 31 
A1BJJ C28 O29  SING N N 32 
A1BJJ C6  H6   SING N N 33 
A1BJJ C9  H9   SING N N 34 
A1BJJ C17 H17  SING N N 35 
A1BJJ C23 H23A SING N N 36 
A1BJJ C23 H23B SING N N 37 
A1BJJ C19 H19  SING N N 38 
A1BJJ C1  H1A  SING N N 39 
A1BJJ C1  H1B  SING N N 40 
A1BJJ C1  H1C  SING N N 41 
A1BJJ C27 H27  SING N N 42 
A1BJJ C16 H16  SING N N 43 
A1BJJ C20 H20  SING N N 44 
A1BJJ C22 H22B SING N N 45 
A1BJJ C22 H22A SING N N 46 
A1BJJ C25 H25  SING N N 47 
A1BJJ C26 H26  SING N N 48 
A1BJJ C7  H7B  SING N N 49 
A1BJJ C7  H7A  SING N N 50 
A1BJJ C8  H8A  SING N N 51 
A1BJJ C8  H8B  SING N N 52 
A1BJJ N10 H10  SING N N 53 
A1BJJ N5  H5   SING N N 54 
A1BJJ O29 H29  SING N N 55 
# 
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 
A1BJJ SMILES           ACDLabs              14.52   "Oc1cccc(c1C)C(=O)NC1CCC(CC1)NC(=O)c1nc2nccn2cc1"                                                                                                                          
A1BJJ InChI            InChI                1.06    "InChI=1S/C21H23N5O3/c1-13-16(3-2-4-18(13)27)19(28)23-14-5-7-15(8-6-14)24-20(29)17-9-11-26-12-10-22-21(26)25-17/h2-4,9-12,14-15,27H,5-8H2,1H3,(H,23,28)(H,24,29)/t14-,15+" 
A1BJJ InChIKey         InChI                1.06    UJXBFTGIOPBZIW-GASCZTMLSA-N                                                                                                                                                
A1BJJ SMILES_CANONICAL CACTVS               3.385   "Cc1c(O)cccc1C(=O)N[C@@H]2CC[C@@H](CC2)NC(=O)c3ccn4ccnc4n3"                                                                                                                
A1BJJ SMILES           CACTVS               3.385   "Cc1c(O)cccc1C(=O)N[CH]2CC[CH](CC2)NC(=O)c3ccn4ccnc4n3"                                                                                                                    
A1BJJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cccc1O)C(=O)NC2CCC(CC2)NC(=O)c3ccn4ccnc4n3"                                                                                                                          
A1BJJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cccc1O)C(=O)NC2CCC(CC2)NC(=O)c3ccn4ccnc4n3"                                                                                                                          
# 
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 
A1BJJ "SYSTEMATIC NAME" ACDLabs              14.52   "(4R)-N-[(1s,4S)-4-(3-hydroxy-2-methylbenzamido)cyclohexyl]imidazo[1,2-a]pyrimidine-7-carboxamide"     
A1BJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]cyclohexyl]imidazo[1,2-a]pyrimidine-7-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJJ "Create component" 2024-12-09 RCSB 
A1BJJ "Initial release"  2025-08-20 RCSB 
# 
