data_A1H2W
# 
_chem_comp.id                                    A1H2W 
_chem_comp.name                                  "N-[(1S,2R)-2-azanylcyclohexyl]-5-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-23 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        419.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2W 
_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        8RRQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H2W C1  C1  C 0 1 Y N N N N N 13.306 -2.204 14.494 -1.593 2.961  -0.110 C1  A1H2W 1  
A1H2W C2  C2  C 0 1 Y N N N N N 14.423 -2.463 13.710 -0.771 1.832  -0.161 C2  A1H2W 2  
A1H2W C4  C3  C 0 1 Y N N N N N 14.411 -3.409 12.675 0.705  1.975  -0.189 C4  A1H2W 3  
A1H2W C5  C4  C 0 1 Y N N N N N 15.467 -3.741 11.845 1.641  0.925  -0.240 C5  A1H2W 4  
A1H2W C6  C5  C 0 1 Y N N N N N 15.012 -4.704 10.962 2.878  1.540  -0.250 C6  A1H2W 5  
A1H2W C9  C6  C 0 1 N N N N N N 12.736 -5.823 10.626 3.678  3.922  -0.201 C9  A1H2W 6  
A1H2W C10 C7  C 0 1 Y N N N N N 13.318 -1.259 15.480 -2.964 2.779  -0.085 C10 A1H2W 7  
A1H2W C12 C8  C 0 1 Y N N N N N 15.557 -0.782 14.878 -2.651 0.496  -0.157 C12 A1H2W 8  
A1H2W C17 C9  C 0 1 Y N N N N N 17.842 -0.111 14.525 -4.587 -0.937 -0.052 C17 A1H2W 9  
A1H2W C14 C10 C 0 1 N N N N N N 15.696 -5.341 9.882  4.191  0.877  -0.292 C14 A1H2W 10 
A1H2W C18 C11 C 0 1 Y N N N N N 18.880 0.697  15.079 -5.249 -1.903 -0.799 C18 A1H2W 11 
A1H2W C19 C12 C 0 1 Y N N N N N 20.140 0.755  14.564 -6.615 -2.062 -0.664 C19 A1H2W 12 
A1H2W C20 C13 C 0 1 Y N N N N N 20.453 -0.039 13.465 -7.322 -1.261 0.214  C20 A1H2W 13 
A1H2W C21 C14 C 0 1 Y N N N N N 19.486 -0.848 12.919 -6.665 -0.298 0.959  C21 A1H2W 14 
A1H2W C22 C15 C 0 1 Y N N N N N 18.179 -0.925 13.409 -5.299 -0.138 0.833  C22 A1H2W 15 
A1H2W C23 C16 C 0 1 N N N N N N 21.128 1.592  15.147 -7.334 -3.109 -1.474 C23 A1H2W 16 
A1H2W C24 C17 C 0 1 N N N N N N 19.925 -1.583 11.793 -7.439 0.568  1.919  C24 A1H2W 17 
A1H2W N13 N1  N 0 1 N N N N N N 16.658 -0.073 15.165 -3.205 -0.774 -0.187 N13 A1H2W 18 
A1H2W N8  N2  N 0 1 Y N N N N N 15.526 -1.757 13.942 -1.334 0.626  -0.183 N8  A1H2W 19 
A1H2W N11 N3  N 0 1 Y N N N N N 14.494 -0.578 15.689 -3.454 1.549  -0.115 N11 A1H2W 20 
A1H2W N3  N4  N 0 1 Y N N N N N 13.358 -4.135 12.349 1.377  3.107  -0.178 N3  A1H2W 21 
A1H2W N7  N5  N 0 1 Y N N N N N 13.697 -4.912 11.284 2.642  2.886  -0.207 N7  A1H2W 22 
A1H2W O15 O1  O 0 1 N N N N N N 15.089 -5.579 8.809  5.204  1.541  -0.400 O15 A1H2W 23 
A1H2W N16 N6  N 0 1 N N N N N N 16.978 -5.601 10.093 4.271  -0.466 -0.213 N16 A1H2W 24 
A1H2W C25 C18 C 0 1 N N S N N N 17.984 -6.337 9.169  5.580  -1.120 -0.150 C25 A1H2W 25 
A1H2W C26 C19 C 0 1 N N N N N N 18.889 -5.419 8.456  6.065  -1.152 1.300  C26 A1H2W 26 
A1H2W C27 C20 C 0 1 N N N N N N 19.724 -4.675 9.511  5.065  -1.931 2.156  C27 A1H2W 27 
A1H2W C28 C21 C 0 1 N N N N N N 20.698 -5.560 10.453 4.946  -3.362 1.626  C28 A1H2W 28 
A1H2W C29 C22 C 0 1 N N N N N N 20.060 -6.849 10.985 4.461  -3.330 0.175  C29 A1H2W 29 
A1H2W C30 C23 C 0 1 N N R N N N 18.880 -7.379 9.923  5.462  -2.550 -0.680 C30 A1H2W 30 
A1H2W N31 N7  N 0 1 N N N N N N 18.103 -8.411 10.599 4.996  -2.520 -2.073 N31 A1H2W 31 
A1H2W H1  H1  H 0 1 N N N N N N 12.401 -2.767 14.319 -1.167 3.954  -0.087 H1  A1H2W 32 
A1H2W H5  H2  H 0 1 N N N N N N 16.463 -3.325 11.880 1.436  -0.135 -0.265 H5  A1H2W 33 
A1H2W H92 H3  H 0 1 N N N N N N 11.761 -5.755 11.131 3.901  4.219  -1.226 H92 A1H2W 34 
A1H2W H93 H4  H 0 1 N N N N N N 12.623 -5.536 9.570  3.322  4.787  0.359  H93 A1H2W 35 
A1H2W H91 H5  H 0 1 N N N N N N 13.109 -6.856 10.688 4.580  3.531  0.269  H91 A1H2W 36 
A1H2W H10 H6  H 0 1 N N N N N N 12.438 -1.055 16.072 -3.627 3.630  -0.041 H10 A1H2W 37 
A1H2W H18 H7  H 0 1 N N N N N N 18.655 1.293  15.951 -4.698 -2.528 -1.486 H18 A1H2W 38 
A1H2W H20 H8  H 0 1 N N N N N N 21.448 -0.020 13.045 -8.389 -1.387 0.318  H20 A1H2W 39 
A1H2W H22 H9  H 0 1 N N N N N N 17.450 -1.580 12.955 -4.787 0.613  1.415  H22 A1H2W 40 
A1H2W H23 H10 H 0 1 N N N N N N 21.100 2.582  14.668 -7.354 -4.047 -0.920 H23 A1H2W 41 
A1H2W H94 H11 H 0 1 N N N N N N 20.929 1.699  16.223 -8.356 -2.780 -1.668 H94 A1H2W 42 
A1H2W H95 H12 H 0 1 N N N N N N 22.121 1.143  15.001 -6.815 -3.256 -2.421 H95 A1H2W 43 
A1H2W H96 H13 H 0 1 N N N N N N 19.749 -0.996 10.880 -7.775 1.469  1.405  H96 A1H2W 44 
A1H2W H97 H14 H 0 1 N N N N N N 21.000 -1.796 11.891 -8.303 0.017  2.290  H97 A1H2W 45 
A1H2W H24 H15 H 0 1 N N N N N N 19.368 -2.529 11.733 -6.798 0.845  2.756  H24 A1H2W 46 
A1H2W H13 H16 H 0 1 N N N N N N 16.593 0.554  15.941 -2.634 -1.549 -0.301 H13 A1H2W 47 
A1H2W H16 H17 H 0 1 N N N N N N 17.347 -5.280 10.965 3.461  -1.000 -0.197 H16 A1H2W 48 
A1H2W H25 H18 H 0 1 N N N N N N 17.398 -6.893 8.423  6.293  -0.565 -0.760 H25 A1H2W 49 
A1H2W H98 H19 H 0 1 N N N N N N 19.551 -5.989 7.788  7.040  -1.638 1.347  H98 A1H2W 50 
A1H2W H26 H20 H 0 1 N N N N N N 18.304 -4.699 7.865  6.150  -0.133 1.678  H26 A1H2W 51 
A1H2W H27 H21 H 0 1 N N N N N N 20.353 -3.946 8.979  5.410  -1.954 3.189  H27 A1H2W 52 
A1H2W H99 H22 H 0 1 N N N N N N 19.023 -4.142 10.170 4.090  -1.445 2.109  H99 A1H2W 53 
A1H2W H28 H23 H 0 1 N N N N N N 21.589 -5.832 9.868  5.921  -3.848 1.673  H28 A1H2W 54 
A1H2W HA1 H24 H 0 1 N N N N N N 20.999 -4.944 11.313 4.233  -3.917 2.236  HA1 A1H2W 55 
A1H2W HB1 H25 H 0 1 N N N N N N 19.606 -6.653 11.967 4.377  -4.349 -0.202 HB1 A1H2W 56 
A1H2W H29 H26 H 0 1 N N N N N N 20.834 -7.624 11.087 3.487  -2.844 0.129  H29 A1H2W 57 
A1H2W H30 H27 H 0 1 N N N N N N 19.446 -7.892 9.132  6.436  -3.037 -0.633 H30 A1H2W 58 
A1H2W H31 H29 H 0 1 N N N N N N 18.722 -9.046 11.061 4.910  -3.453 -2.446 H31 A1H2W 59 
A1H2W HC1 H30 H 0 1 N N N N N N 17.498 -7.985 11.272 4.125  -2.017 -2.152 HC1 A1H2W 60 
# 
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 
A1H2W C26 C25 SING N N 1  
A1H2W C26 C27 SING N N 2  
A1H2W O15 C14 DOUB N N 3  
A1H2W C25 C30 SING N N 4  
A1H2W C25 N16 SING N N 5  
A1H2W C27 C28 SING N N 6  
A1H2W C14 N16 SING N N 7  
A1H2W C14 C6  SING N N 8  
A1H2W C30 N31 SING N N 9  
A1H2W C30 C29 SING N N 10 
A1H2W C28 C29 SING N N 11 
A1H2W C9  N7  SING N N 12 
A1H2W C6  N7  SING Y N 13 
A1H2W C6  C5  DOUB Y N 14 
A1H2W N7  N3  SING Y N 15 
A1H2W C24 C21 SING N N 16 
A1H2W C5  C4  SING Y N 17 
A1H2W N3  C4  DOUB Y N 18 
A1H2W C4  C2  SING N N 19 
A1H2W C21 C22 DOUB Y N 20 
A1H2W C21 C20 SING Y N 21 
A1H2W C22 C17 SING Y N 22 
A1H2W C20 C19 DOUB Y N 23 
A1H2W C2  N8  DOUB Y N 24 
A1H2W C2  C1  SING Y N 25 
A1H2W N8  C12 SING Y N 26 
A1H2W C1  C10 DOUB Y N 27 
A1H2W C17 C18 DOUB Y N 28 
A1H2W C17 N13 SING N N 29 
A1H2W C19 C18 SING Y N 30 
A1H2W C19 C23 SING N N 31 
A1H2W C12 N13 SING N N 32 
A1H2W C12 N11 DOUB Y N 33 
A1H2W C10 N11 SING Y N 34 
A1H2W C1  H1  SING N N 35 
A1H2W C5  H5  SING N N 36 
A1H2W C9  H92 SING N N 37 
A1H2W C9  H93 SING N N 38 
A1H2W C9  H91 SING N N 39 
A1H2W C10 H10 SING N N 40 
A1H2W C18 H18 SING N N 41 
A1H2W C20 H20 SING N N 42 
A1H2W C22 H22 SING N N 43 
A1H2W C23 H23 SING N N 44 
A1H2W C23 H94 SING N N 45 
A1H2W C23 H95 SING N N 46 
A1H2W C24 H96 SING N N 47 
A1H2W C24 H97 SING N N 48 
A1H2W C24 H24 SING N N 49 
A1H2W N13 H13 SING N N 50 
A1H2W N16 H16 SING N N 51 
A1H2W C25 H25 SING N N 52 
A1H2W C26 H98 SING N N 53 
A1H2W C26 H26 SING N N 54 
A1H2W C27 H27 SING N N 55 
A1H2W C27 H99 SING N N 56 
A1H2W C28 H28 SING N N 57 
A1H2W C28 HA1 SING N N 58 
A1H2W C29 HB1 SING N N 59 
A1H2W C29 H29 SING N N 60 
A1H2W C30 H30 SING N N 61 
A1H2W N31 H31 SING N N 62 
A1H2W N31 HC1 SING N N 63 
# 
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 
A1H2W InChI            InChI                1.06  "InChI=1S/C23H29N7O/c1-14-10-15(2)12-16(11-14)26-23-25-9-8-19(28-23)20-13-21(30(3)29-20)22(31)27-18-7-5-4-6-17(18)24/h8-13,17-18H,4-7,24H2,1-3H3,(H,27,31)(H,25,26,28)/t17-,18+/m1/s1" 
A1H2W InChIKey         InChI                1.06  DEYILQIXALFSOO-MSOLQXFVSA-N                                                                                                                                                            
A1H2W SMILES_CANONICAL CACTVS               3.385 "Cn1nc(cc1C(=O)N[C@H]2CCCC[C@H]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3"                                                                                                                           
A1H2W SMILES           CACTVS               3.385 "Cn1nc(cc1C(=O)N[CH]2CCCC[CH]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3"                                                                                                                             
A1H2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)Nc2nccc(n2)c3cc(n(n3)C)C(=O)N[C@H]4CCCC[C@H]4N)C"                                                                                                                         
A1H2W SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)Nc2nccc(n2)c3cc(n(n3)C)C(=O)NC4CCCCC4N)C"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H2W 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(1~{S},2~{R})-2-azanylcyclohexyl]-5-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-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 
A1H2W "Create component"   2024-01-23 PDBE 
A1H2W "Other modification" 2024-04-18 PDBE 
A1H2W "Initial release"    2024-04-24 RCSB 
# 
