data_A1B92
# 
_chem_comp.id                                    A1B92 
_chem_comp.name                                  Rimtuzalcap 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H24 F2 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(4,4-difluorocyclohexyl)-2-(3-methyl-1H-pyrazol-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-16 
_chem_comp.pdbx_modified_date                    2025-11-12 
_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                        378.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B92 
_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        9O85 
_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 
A1B92 N1  N1  N 0 1 N N N N N N 201.336 239.575 177.973 1.428  1.644  0.303  N1  A1B92 1  
A1B92 C7  C1  C 0 1 Y N N N N N 201.525 238.516 178.830 0.213  0.977  0.271  C7  A1B92 2  
A1B92 C8  C2  C 0 1 Y N N N N N 202.829 237.495 180.409 -2.087 1.024  0.097  C8  A1B92 3  
A1B92 N2  N2  N 0 1 Y N N N N N 202.638 238.510 179.575 -0.924 1.653  0.129  N2  A1B92 4  
A1B92 C9  C3  C 0 1 Y N N N N N 205.136 238.239 180.977 -3.338 3.119  -0.168 C9  A1B92 5  
A1B92 O1  O1  O 0 1 N N N N N N 198.028 233.868 181.290 -1.831 -5.001 -0.416 O1  A1B92 6  
A1B92 C1  C4  C 0 1 N N N N N N 203.416 242.743 176.145 5.517  0.520  -0.160 C1  A1B92 7  
A1B92 C5  C5  C 0 1 N N N N N N 202.502 241.714 178.166 3.748  1.789  1.064  C5  A1B92 8  
A1B92 C6  C6  C 0 1 N N N N N N 202.424 240.381 177.439 2.675  0.890  0.447  C6  A1B92 9  
A1B92 N3  N3  N 0 1 Y N N N N N 204.005 237.508 181.181 -3.258 1.768  -0.047 N3  A1B92 10 
A1B92 C4  C7  C 0 1 N N N N N N 203.642 242.566 177.615 5.050  1.001  1.215  C4  A1B92 11 
A1B92 C3  C8  C 0 1 N N N N N N 202.238 240.598 175.945 3.142  0.409  -0.928 C3  A1B92 12 
A1B92 C2  C9  C 0 1 N N N N N N 203.366 241.458 175.376 4.445  -0.380 -0.778 C2  A1B92 13 
A1B92 N4  N4  N 0 1 Y N N N N N 204.128 236.733 182.302 -4.561 1.256  -0.093 N4  A1B92 14 
A1B92 C10 C10 C 0 1 Y N N N N N 206.007 237.929 181.978 -4.646 3.443  -0.286 C10 A1B92 15 
A1B92 C11 C11 C 0 1 Y N N N N N 205.338 236.988 182.783 -5.390 2.258  -0.236 C11 A1B92 16 
A1B92 C12 C12 C 0 1 N N N N N N 205.816 236.305 184.020 -6.890 2.154  -0.331 C12 A1B92 17 
A1B92 C13 C13 C 0 1 Y N N N N N 200.863 236.456 179.834 -1.075 -1.036 0.343  C13 A1B92 18 
A1B92 C14 C14 C 0 1 N N N N N N 198.655 235.363 179.492 -2.573 -2.851 0.396  C14 A1B92 19 
A1B92 C15 C15 C 0 1 N N N N N N 198.005 234.062 179.880 -2.638 -4.369 0.582  C15 A1B92 20 
A1B92 C16 C16 C 0 1 N N N N N N 199.362 233.892 181.795 -0.459 -4.599 -0.387 C16 A1B92 21 
A1B92 C17 C17 C 0 1 N N N N N N 200.390 234.178 180.730 -0.373 -3.083 -0.583 C17 A1B92 22 
A1B92 C18 C18 C 0 1 Y N N N N N 200.584 237.484 178.933 0.168  -0.410 0.380  C18 A1B92 23 
A1B92 F1  F1  F 0 1 N N N N N N 202.241 243.442 175.945 5.734  1.625  -0.991 F1  A1B92 24 
A1B92 F2  F2  F 0 1 N N N N N N 204.398 243.560 175.619 6.708  -0.201 -0.023 F2  A1B92 25 
A1B92 N5  N5  N 0 1 Y N N N N N 201.994 236.474 180.570 -2.170 -0.292 0.204  N5  A1B92 26 
A1B92 N6  N6  N 0 1 N N N N N N 200.016 235.390 180.010 -1.171 -2.414 0.454  N6  A1B92 27 
A1B92 H1  H1  H 0 1 N N N N N N 200.735 240.212 178.455 1.452  2.611  0.226  H1  A1B92 28 
A1B92 H2  H2  H 0 1 N N N N N N 205.310 238.936 180.171 -2.508 3.810  -0.166 H2  A1B92 29 
A1B92 H3  H3  H 0 1 N N N N N N 201.552 242.253 178.034 3.917  2.650  0.417  H3  A1B92 30 
A1B92 H4  H4  H 0 1 N N N N N N 202.674 241.531 179.237 3.415  2.132  2.044  H4  A1B92 31 
A1B92 H5  H5  H 0 1 N N N N N N 203.374 239.849 177.593 2.506  0.029  1.095  H5  A1B92 32 
A1B92 H6  H6  H 0 1 N N N N N N 204.603 242.060 177.787 4.881  0.140  1.862  H6  A1B92 33 
A1B92 H7  H7  H 0 1 N N N N N N 203.650 243.547 178.113 5.814  1.642  1.655  H7  A1B92 34 
A1B92 H8  H8  H 0 1 N N N N N N 201.277 241.103 175.771 2.378  -0.232 -1.368 H8  A1B92 35 
A1B92 H9  H9  H 0 1 N N N N N N 202.237 239.623 175.436 3.312  1.269  -1.576 H9  A1B92 36 
A1B92 H10 H10 H 0 1 N N N N N N 204.324 240.927 175.477 4.778  -0.722 -1.757 H10 A1B92 37 
A1B92 H11 H11 H 0 1 N N N N N N 203.173 241.668 174.314 4.276  -1.240 -0.130 H11 A1B92 38 
A1B92 H12 H12 H 0 1 N N N N N N 207.002 238.323 182.123 -5.046 4.439  -0.398 H12 A1B92 39 
A1B92 H13 H13 H 0 1 N N N N N N 205.033 235.628 184.392 -7.323 2.217  0.668  H13 A1B92 40 
A1B92 H14 H14 H 0 1 N N N N N N 206.723 235.726 183.792 -7.273 2.970  -0.944 H14 A1B92 41 
A1B92 H15 H15 H 0 1 N N N N N N 206.046 237.057 184.789 -7.161 1.201  -0.784 H15 A1B92 42 
A1B92 H16 H16 H 0 1 N N N N N N 198.676 235.451 178.396 -2.997 -2.585 -0.573 H16 A1B92 43 
A1B92 H17 H17 H 0 1 N N N N N N 198.083 236.201 179.916 -3.140 -2.363 1.188  H17 A1B92 44 
A1B92 H18 H18 H 0 1 N N N N N N 196.960 234.068 179.537 -3.670 -4.705 0.482  H18 A1B92 45 
A1B92 H19 H19 H 0 1 N N N N N N 198.545 233.234 179.396 -2.263 -4.631 1.571  H19 A1B92 46 
A1B92 H20 H20 H 0 1 N N N N N N 199.585 232.912 182.243 -0.021 -4.867 0.574  H20 A1B92 47 
A1B92 H21 H21 H 0 1 N N N N N N 199.431 234.673 182.567 0.084  -5.102 -1.187 H21 A1B92 48 
A1B92 H22 H22 H 0 1 N N N N N N 200.436 233.333 180.027 0.667  -2.765 -0.505 H22 A1B92 49 
A1B92 H23 H23 H 0 1 N N N N N N 201.375 234.319 181.199 -0.761 -2.821 -1.567 H23 A1B92 50 
A1B92 H24 H24 H 0 1 N N N N N N 199.681 237.484 178.340 1.074  -0.986 0.492  H24 A1B92 51 
# 
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 
A1B92 C2  C3  SING N N 1  
A1B92 C2  C1  SING N N 2  
A1B92 F2  C1  SING N N 3  
A1B92 F1  C1  SING N N 4  
A1B92 C3  C6  SING N N 5  
A1B92 C1  C4  SING N N 6  
A1B92 C6  N1  SING N N 7  
A1B92 C6  C5  SING N N 8  
A1B92 C4  C5  SING N N 9  
A1B92 N1  C7  SING N N 10 
A1B92 C7  C18 DOUB Y N 11 
A1B92 C7  N2  SING Y N 12 
A1B92 C18 C13 SING Y N 13 
A1B92 C14 C15 SING N N 14 
A1B92 C14 N6  SING N N 15 
A1B92 N2  C8  DOUB Y N 16 
A1B92 C13 N6  SING N N 17 
A1B92 C13 N5  DOUB Y N 18 
A1B92 C15 O1  SING N N 19 
A1B92 N6  C17 SING N N 20 
A1B92 C8  N5  SING Y N 21 
A1B92 C8  N3  SING N N 22 
A1B92 C17 C16 SING N N 23 
A1B92 C9  N3  SING Y N 24 
A1B92 C9  C10 DOUB Y N 25 
A1B92 N3  N4  SING Y N 26 
A1B92 O1  C16 SING N N 27 
A1B92 C10 C11 SING Y N 28 
A1B92 N4  C11 DOUB Y N 29 
A1B92 C11 C12 SING N N 30 
A1B92 N1  H1  SING N N 31 
A1B92 C9  H2  SING N N 32 
A1B92 C5  H3  SING N N 33 
A1B92 C5  H4  SING N N 34 
A1B92 C6  H5  SING N N 35 
A1B92 C4  H6  SING N N 36 
A1B92 C4  H7  SING N N 37 
A1B92 C3  H8  SING N N 38 
A1B92 C3  H9  SING N N 39 
A1B92 C2  H10 SING N N 40 
A1B92 C2  H11 SING N N 41 
A1B92 C10 H12 SING N N 42 
A1B92 C12 H13 SING N N 43 
A1B92 C12 H14 SING N N 44 
A1B92 C12 H15 SING N N 45 
A1B92 C14 H16 SING N N 46 
A1B92 C14 H17 SING N N 47 
A1B92 C15 H18 SING N N 48 
A1B92 C15 H19 SING N N 49 
A1B92 C16 H20 SING N N 50 
A1B92 C16 H21 SING N N 51 
A1B92 C17 H22 SING N N 52 
A1B92 C17 H23 SING N N 53 
A1B92 C18 H24 SING N N 54 
# 
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 
A1B92 SMILES           ACDLabs              14.52   "FC1(F)CCC(CC1)Nc1cc(nc(n1)n1ccc(C)n1)N1CCOCC1"                                                                                                         
A1B92 InChI            InChI                1.06    "InChI=1S/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)" 
A1B92 InChIKey         InChI                1.06    OVLIDRAJVMUEMC-UHFFFAOYSA-N                                                                                                                             
A1B92 SMILES_CANONICAL CACTVS               3.385   "Cc1ccn(n1)c2nc(NC3CCC(F)(F)CC3)cc(n2)N4CCOCC4"                                                                                                         
A1B92 SMILES           CACTVS               3.385   "Cc1ccn(n1)c2nc(NC3CCC(F)(F)CC3)cc(n2)N4CCOCC4"                                                                                                         
A1B92 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccn(n1)c2nc(cc(n2)N3CCOCC3)NC4CCC(CC4)(F)F"                                                                                                         
A1B92 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccn(n1)c2nc(cc(n2)N3CCOCC3)NC4CCC(CC4)(F)F"                                                                                                         
# 
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 
A1B92 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(4,4-difluorocyclohexyl)-2-(3-methyl-1H-pyrazol-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine"     
A1B92 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-(3-methylpyrazol-1-yl)-6-morpholin-4-yl-pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B92 "Create component" 2025-04-16 RCSB 
A1B92 "Initial release"  2025-06-18 RCSB 
A1B92 "Modify name"      2025-11-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1B92 
_pdbx_chem_comp_synonyms.name         "N-(4,4-difluorocyclohexyl)-2-(3-methyl-1H-pyrazol-1-yl)-6-(morpholin-4-yl)pyrimidin-4-amine" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
