data_A1AZ4
# 
_chem_comp.id                                    A1AZ4 
_chem_comp.name                                  Atirmociclib 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 Cl F N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-26 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        463.933 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZ4 
_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        9CSK 
_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 
A1AZ4 C12  C1  C  0 1 Y N N N N N 8.123  0.663  36.253 -1.280 -0.051 -0.159 C12  A1AZ4 1  
A1AZ4 C10  C2  C  0 1 Y N N N N N 9.303  1.644  34.364 -1.381 2.244  0.597  C10  A1AZ4 2  
A1AZ4 C28  C3  C  0 1 Y N N N N N 7.943  5.441  35.644 2.772  2.532  -0.600 C28  A1AZ4 3  
A1AZ4 C11  C4  C  0 1 Y N N N N N 8.559  1.787  35.537 -0.642 1.149  0.138  C11  A1AZ4 4  
A1AZ4 C7   C5  C  0 1 Y N N N N N 9.209  -0.757 34.567 -3.393 0.951  0.457  C7   A1AZ4 5  
A1AZ4 C13  C6  C  0 1 Y N N N N N 8.466  -0.591 35.732 -2.654 -0.153 -0.003 C13  A1AZ4 6  
A1AZ4 C8   C7  C  0 1 Y N N N N N 9.634  0.379  33.873 -2.734 2.150  0.758  C8   A1AZ4 7  
A1AZ4 C29  C8  C  0 1 Y N N N N N 8.142  4.197  35.103 1.397  2.470  -0.456 C29  A1AZ4 8  
A1AZ4 C14  C9  C  0 1 Y N N N N N 8.302  3.144  35.978 0.825  1.266  -0.031 C14  A1AZ4 9  
A1AZ4 C5   C10 C  0 1 Y N N N N N 8.816  -2.744 35.241 -4.795 -0.676 0.120  C5   A1AZ4 10 
A1AZ4 C16  C11 C  0 1 Y N N N N N 8.068  4.567  37.761 2.932  0.333  0.073  C16  A1AZ4 11 
A1AZ4 C20  C12 C  0 1 N N N N N N 6.913  2.835  39.718 5.549  -0.951 -1.287 C20  A1AZ4 12 
A1AZ4 C21  C13 C  0 1 N N N N N N 6.600  1.896  40.870 7.073  -0.931 -1.435 C21  A1AZ4 13 
A1AZ4 C23  C14 C  0 1 N N N N N N 7.592  3.313  42.443 7.378  -1.667 0.827  C23  A1AZ4 14 
A1AZ4 C18  C15 C  0 1 N N R N N N 8.118  3.732  40.005 5.183  -0.675 0.175  C18  A1AZ4 15 
A1AZ4 C24  C16 C  0 1 N N S N N N 7.939  4.354  41.393 5.867  -1.716 1.066  C24  A1AZ4 16 
A1AZ4 C1   C17 C  0 1 N N N N N N 6.052  -1.902 37.111 -2.635 -2.439 -2.075 C1   A1AZ4 17 
A1AZ4 C3   C18 C  0 1 N N N N N N 8.049  -1.534 38.502 -2.312 -3.207 0.280  C3   A1AZ4 18 
A1AZ4 C32  C19 C  0 1 N N N N N N 9.364  -4.878 34.173 -7.244 -0.560 0.494  C32  A1AZ4 19 
A1AZ4 C33  C20 C  0 1 N N N N N N 9.482  -4.648 36.621 -6.321 -1.908 -1.397 C33  A1AZ4 20 
A1AZ4 C2   C21 C  0 1 N N N N N N 7.499  -2.270 37.309 -3.276 -2.519 -0.688 C2   A1AZ4 21 
A1AZ4 C31  C22 C  0 1 N N N N N N 8.759  -4.208 35.377 -6.085 -1.452 0.044  C31  A1AZ4 22 
A1AZ4 N27  N1  N  0 1 Y N N N N N 7.916  5.645  36.970 3.500  1.459  -0.333 N27  A1AZ4 23 
A1AZ4 N6   N2  N  0 1 Y N N N N N 9.415  -2.084 34.279 -4.692 0.562  0.509  N6   A1AZ4 24 
A1AZ4 N15  N3  N  0 1 Y N N N N N 8.266  3.307  37.316 1.620  0.228  0.219  N15  A1AZ4 25 
A1AZ4 N4   N4  N  0 1 Y N N N N N 8.237  -1.883 36.134 -3.570 -1.166 -0.207 N4   A1AZ4 26 
A1AZ4 N17  N5  N  0 1 N N N N N N 8.004  4.861  39.122 3.730  -0.766 0.341  N17  A1AZ4 27 
A1AZ4 O22  O1  O  0 1 N N N N N N 6.403  2.637  42.066 7.648  -1.900 -0.557 O22  A1AZ4 28 
A1AZ4 O26  O2  O  0 1 N N N N N N 9.135  5.012  41.765 5.591  -1.425 2.438  O26  A1AZ4 29 
A1AZ4 O34  O3  O  0 1 N N N N N N 7.410  -4.612 35.470 -6.004 -2.595 0.898  O34  A1AZ4 30 
A1AZ4 F9   F1  F  0 1 N N N N N N 10.348 0.252  32.751 -3.437 3.214  1.202  F9   A1AZ4 31 
A1AZ4 CL30 CL1 CL 0 0 N N N N N N 8.183  4.022  33.404 0.405  3.854  -0.795 CL30 A1AZ4 32 
A1AZ4 H1   H1  H  0 1 N N N N N N 7.550  0.760  37.163 -0.709 -0.897 -0.512 H1   A1AZ4 33 
A1AZ4 H2   H2  H  0 1 N N N N N N 9.627  2.524  33.829 -0.878 3.172  0.826  H2   A1AZ4 34 
A1AZ4 H3   H3  H  0 1 N N N N N N 7.804  6.283  34.982 3.246  3.445  -0.930 H3   A1AZ4 35 
A1AZ4 H4   H4  H  0 1 N N N N N N 6.035  3.472  39.533 5.111  -0.182 -1.923 H4   A1AZ4 36 
A1AZ4 H5   H5  H  0 1 N N N N N N 7.126  2.235  38.821 5.167  -1.929 -1.580 H5   A1AZ4 37 
A1AZ4 H6   H6  H  0 1 N N N N N N 5.686  1.329  40.639 7.341  -1.169 -2.465 H6   A1AZ4 38 
A1AZ4 H7   H7  H  0 1 N N N N N N 7.439  1.198  41.009 7.450  0.059  -1.181 H7   A1AZ4 39 
A1AZ4 H8   H8  H  0 1 N N N N N N 8.415  2.588  42.526 7.760  -0.686 1.111  H8   A1AZ4 40 
A1AZ4 H9   H9  H  0 1 N N N N N N 7.440  3.808  43.413 7.867  -2.434 1.427  H9   A1AZ4 41 
A1AZ4 H10  H10 H  0 1 N N N N N N 9.071  3.191  39.912 5.521  0.323  0.453  H10  A1AZ4 42 
A1AZ4 H11  H11 H  0 1 N N N N N N 7.115  5.081  41.340 5.491  -2.709 0.821  H11  A1AZ4 43 
A1AZ4 H12  H12 H  0 1 N N N N N N 5.474  -2.192 38.001 -2.416 -3.445 -2.433 H12  A1AZ4 44 
A1AZ4 H13  H13 H  0 1 N N N N N N 5.968  -0.816 36.957 -3.322 -1.949 -2.765 H13  A1AZ4 45 
A1AZ4 H14  H14 H  0 1 N N N N N N 5.657  -2.429 36.230 -1.710 -1.866 -2.015 H14  A1AZ4 46 
A1AZ4 H15  H15 H  0 1 N N N N N N 7.489  -1.825 39.403 -1.387 -2.633 0.340  H15  A1AZ4 47 
A1AZ4 H16  H16 H  0 1 N N N N N N 9.111  -1.789 38.632 -2.769 -3.263 1.268  H16  A1AZ4 48 
A1AZ4 H17  H17 H  0 1 N N N N N N 7.948  -0.450 38.342 -2.093 -4.213 -0.078 H17  A1AZ4 49 
A1AZ4 H18  H18 H  0 1 N N N N N N 9.311  -5.970 34.295 -7.306 0.312  -0.158 H18  A1AZ4 50 
A1AZ4 H19  H19 H  0 1 N N N N N N 8.808  -4.583 33.271 -8.177 -1.122 0.439  H19  A1AZ4 51 
A1AZ4 H20  H20 H  0 1 N N N N N N 10.415 -4.571 34.072 -7.075 -0.235 1.521  H20  A1AZ4 52 
A1AZ4 H21  H21 H  0 1 N N N N N N 9.036  -4.156 37.498 -5.495 -2.543 -1.717 H21  A1AZ4 53 
A1AZ4 H22  H22 H  0 1 N N N N N N 9.395  -5.739 36.729 -7.254 -2.469 -1.452 H22  A1AZ4 54 
A1AZ4 H23  H23 H  0 1 N N N N N N 10.544 -4.371 36.545 -6.383 -1.036 -2.048 H23  A1AZ4 55 
A1AZ4 H24  H24 H  0 1 N N N N N N 7.583  -3.354 37.475 -4.201 -3.092 -0.748 H24  A1AZ4 56 
A1AZ4 H25  H25 H  0 1 N N N N N N 8.747  5.495  39.335 3.327  -1.597 0.639  H25  A1AZ4 57 
A1AZ4 H26  H26 H  0 1 N N N N N N 9.029  5.400  42.626 5.994  -2.046 3.060  H26  A1AZ4 58 
A1AZ4 H27  H27 H  0 1 N N N N N N 7.007  -4.200 36.225 -6.801 -3.142 0.899  H27  A1AZ4 59 
# 
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 
A1AZ4 F9   C8  SING N N 1  
A1AZ4 CL30 C29 SING N N 2  
A1AZ4 C8   C10 DOUB Y N 3  
A1AZ4 C8   C7  SING Y N 4  
A1AZ4 C32  C31 SING N N 5  
A1AZ4 N6   C7  SING Y N 6  
A1AZ4 N6   C5  DOUB Y N 7  
A1AZ4 C10  C11 SING Y N 8  
A1AZ4 C7   C13 DOUB Y N 9  
A1AZ4 C29  C28 DOUB Y N 10 
A1AZ4 C29  C14 SING Y N 11 
A1AZ4 C5   C31 SING N N 12 
A1AZ4 C5   N4  SING Y N 13 
A1AZ4 C31  O34 SING N N 14 
A1AZ4 C31  C33 SING N N 15 
A1AZ4 C11  C14 SING N N 16 
A1AZ4 C11  C12 DOUB Y N 17 
A1AZ4 C28  N27 SING Y N 18 
A1AZ4 C13  N4  SING Y N 19 
A1AZ4 C13  C12 SING Y N 20 
A1AZ4 C14  N15 DOUB Y N 21 
A1AZ4 N4   C2  SING N N 22 
A1AZ4 N27  C16 DOUB Y N 23 
A1AZ4 C1   C2  SING N N 24 
A1AZ4 C2   C3  SING N N 25 
A1AZ4 N15  C16 SING Y N 26 
A1AZ4 C16  N17 SING N N 27 
A1AZ4 N17  C18 SING N N 28 
A1AZ4 C20  C18 SING N N 29 
A1AZ4 C20  C21 SING N N 30 
A1AZ4 C18  C24 SING N N 31 
A1AZ4 C21  O22 SING N N 32 
A1AZ4 C24  O26 SING N N 33 
A1AZ4 C24  C23 SING N N 34 
A1AZ4 O22  C23 SING N N 35 
A1AZ4 C12  H1  SING N N 36 
A1AZ4 C10  H2  SING N N 37 
A1AZ4 C28  H3  SING N N 38 
A1AZ4 C20  H4  SING N N 39 
A1AZ4 C20  H5  SING N N 40 
A1AZ4 C21  H6  SING N N 41 
A1AZ4 C21  H7  SING N N 42 
A1AZ4 C23  H8  SING N N 43 
A1AZ4 C23  H9  SING N N 44 
A1AZ4 C18  H10 SING N N 45 
A1AZ4 C24  H11 SING N N 46 
A1AZ4 C1   H12 SING N N 47 
A1AZ4 C1   H13 SING N N 48 
A1AZ4 C1   H14 SING N N 49 
A1AZ4 C3   H15 SING N N 50 
A1AZ4 C3   H16 SING N N 51 
A1AZ4 C3   H17 SING N N 52 
A1AZ4 C32  H18 SING N N 53 
A1AZ4 C32  H19 SING N N 54 
A1AZ4 C32  H20 SING N N 55 
A1AZ4 C33  H21 SING N N 56 
A1AZ4 C33  H22 SING N N 57 
A1AZ4 C33  H23 SING N N 58 
A1AZ4 C2   H24 SING N N 59 
A1AZ4 N17  H25 SING N N 60 
A1AZ4 O26  H26 SING N N 61 
A1AZ4 O34  H27 SING N N 62 
# 
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 
A1AZ4 SMILES           ACDLabs              12.01 "OC1COCCC1Nc1nc(c2cc(F)c3nc(n(C(C)C)c3c2)C(C)(C)O)c(Cl)cn1"                                                                                                                                  
A1AZ4 InChI            InChI                1.06  "InChI=1S/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/t15-,17-/m1/s1" 
A1AZ4 InChIKey         InChI                1.06  QYJLBHRAPDJOSO-NVXWUHKLSA-N                                                                                                                                                                  
A1AZ4 SMILES_CANONICAL CACTVS               3.385 "CC(C)n1c2cc(cc(F)c2nc1C(C)(C)O)c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl"                                                                                                                             
A1AZ4 SMILES           CACTVS               3.385 "CC(C)n1c2cc(cc(F)c2nc1C(C)(C)O)c3nc(N[CH]4CCOC[CH]4O)ncc3Cl"                                                                                                                                
A1AZ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1c2cc(cc(c2nc1C(C)(C)O)F)c3c(cnc(n3)N[C@@H]4CCOC[C@H]4O)Cl"                                                                                                                           
A1AZ4 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)n1c2cc(cc(c2nc1C(C)(C)O)F)c3c(cnc(n3)NC4CCOCC4O)Cl"                                                                                                                                    
# 
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 
A1AZ4 "SYSTEMATIC NAME" ACDLabs              12.01 "1,5-anhydro-3-({(4M)-5-chloro-4-[4-fluoro-2-(2-hydroxypropan-2-yl)-1-(propan-2-yl)-1H-1,3-benzimidazol-6-yl]pyrimidin-2-yl}amino)-2,3-dideoxy-D-threo-pentitol" 
A1AZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},4~{R})-4-[[5-chloranyl-4-[7-fluoranyl-2-(2-oxidanylpropan-2-yl)-3-propan-2-yl-benzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol"                          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZ4 "Create component" 2024-07-26 RCSB 
A1AZ4 "Initial release"  2025-03-26 RCSB 
# 
