data_A1H2Y
# 
_chem_comp.id                                    A1H2Y 
_chem_comp.name                                  "N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-24 
_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                        451.521 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2Y 
_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        8RRZ 
_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 
A1H2Y C6  C1  C 0 1 N N N N N N 14.763 -8.297 7.718  4.127  2.903  0.439  C6  A1H2Y 1  
A1H2Y C7  C2  C 0 1 N N N N N N 13.630 -8.793 6.853  4.315  4.197  1.250  C7  A1H2Y 2  
A1H2Y C8  C3  C 0 1 N N N N N N 13.333 -7.295 6.535  5.698  4.299  0.581  C8  A1H2Y 3  
A1H2Y C10 C4  C 0 1 Y N N N N N 11.745 -1.695 10.907 1.451  -2.049 0.391  C10 A1H2Y 4  
A1H2Y C11 C5  C 0 1 Y N N N N N 10.678 -0.368 12.736 -0.809 -3.029 0.827  C11 A1H2Y 5  
A1H2Y C17 C6  C 0 1 Y N N N N N 15.345 1.421  12.670 -3.932 0.638  -0.157 C17 A1H2Y 6  
A1H2Y C18 C7  C 0 1 Y N N N N N 15.702 0.411  11.787 -4.686 -0.400 -0.690 C18 A1H2Y 7  
A1H2Y C19 C8  C 0 1 Y N N N N N 16.997 0.317  11.207 -6.067 -0.294 -0.748 C19 A1H2Y 8  
A1H2Y C9  C9  C 0 1 Y N N N N N 11.778 -0.716 11.925 -0.026 -1.933 0.453  C9  A1H2Y 9  
A1H2Y N1  N1  N 0 1 N N N N N N 14.069 -3.878 8.084  4.919  0.309  -0.651 N1  A1H2Y 10 
A1H2Y C14 C10 C 0 1 Y N N N N N 13.019 0.939  13.122 -1.946 -0.678 0.208  C14 A1H2Y 11 
A1H2Y C12 C11 C 0 1 Y N N N N N 10.738 0.592  13.772 -2.183 -2.873 0.870  C12 A1H2Y 12 
A1H2Y C3  C12 C 0 1 N N N N N N 16.018 -3.546 6.628  6.561  0.512  -2.453 C3  A1H2Y 13 
A1H2Y C2  C13 C 0 1 N N S N N N 14.829 -4.498 6.941  6.196  0.923  -1.025 C2  A1H2Y 14 
A1H2Y C4  C14 C 0 1 N N N N N N 15.379 -5.903 7.312  6.071  2.446  -0.949 C4  A1H2Y 15 
A1H2Y N5  N2  N 0 1 N N N N N N 14.260 -6.888 7.585  5.604  2.832  0.389  N5  A1H2Y 16 
A1H2Y C28 C15 C 0 1 N N N N N N 12.717 -3.778 8.128  4.893  -0.946 -0.159 C28 A1H2Y 17 
A1H2Y O29 O1  O 0 1 N N N N N N 12.028 -4.261 7.221  5.935  -1.537 0.054  O29 A1H2Y 18 
A1H2Y C24 C16 C 0 1 Y N N N N N 12.172 -3.105 9.202  3.605  -1.600 0.121  C24 A1H2Y 19 
A1H2Y C23 C17 C 0 1 Y N N N N N 12.696 -2.020 9.930  2.351  -1.028 0.033  C23 A1H2Y 20 
A1H2Y N25 N3  N 0 1 Y N N N N N 10.935 -3.374 9.715  3.414  -2.894 0.518  N25 A1H2Y 21 
A1H2Y C27 C18 C 0 1 N N N N N N 9.965  -4.416 9.264  4.481  -3.873 0.739  C27 A1H2Y 22 
A1H2Y N26 N4  N 0 1 Y N N N N N 10.732 -2.554 10.772 2.159  -3.124 0.668  N26 A1H2Y 23 
A1H2Y N15 N5  N 0 1 Y N N N N N 12.917 0.005  12.154 -0.627 -0.784 0.154  N15 A1H2Y 24 
A1H2Y N13 N6  N 0 1 Y N N N N N 11.961 1.287  13.935 -2.712 -1.699 0.564  N13 A1H2Y 25 
A1H2Y N16 N7  N 0 1 N N N N N N 14.175 1.596  13.344 -2.539 0.535  -0.104 N16 A1H2Y 26 
A1H2Y C22 C19 C 0 1 Y N N N N N 16.348 2.336  13.020 -4.562 1.780  0.317  C22 A1H2Y 27 
A1H2Y C21 C20 C 0 1 Y N N N N N 17.644 2.269  12.441 -5.944 1.882  0.264  C21 A1H2Y 28 
A1H2Y O30 O2  O 0 1 N N N N N N 18.652 3.178  12.714 -6.561 3.000  0.727  O30 A1H2Y 29 
A1H2Y C33 C21 C 0 1 N N N N N N 18.434 4.280  13.620 -7.987 3.037  0.641  C33 A1H2Y 30 
A1H2Y C20 C22 C 0 1 Y N N N N N 17.949 1.269  11.534 -6.696 0.848  -0.274 C20 A1H2Y 31 
A1H2Y O31 O3  O 0 1 N N N N N N 17.233 -0.714 10.284 -6.804 -1.309 -1.269 O31 A1H2Y 32 
A1H2Y C32 C23 C 0 1 N N N N N N 18.627 -0.936 9.873  -8.222 -1.133 -1.298 C32 A1H2Y 33 
A1H2Y H62 H1  H 0 1 N N N N N N 14.743 -8.684 8.747  3.667  2.093  1.005  H62 A1H2Y 34 
A1H2Y H61 H2  H 0 1 N N N N N N 15.761 -8.459 7.285  3.662  3.059  -0.534 H61 A1H2Y 35 
A1H2Y H71 H3  H 0 1 N N N N N N 12.830 -9.317 7.396  3.631  4.997  0.967  H71 A1H2Y 36 
A1H2Y H72 H4  H 0 1 N N N N N N 13.940 -9.396 5.987  4.358  4.037  2.328  H72 A1H2Y 37 
A1H2Y H81 H5  H 0 1 N N N N N N 13.634 -6.982 5.524  5.694  4.863  -0.351 H81 A1H2Y 38 
A1H2Y H82 H6  H 0 1 N N N N N N 12.290 -6.996 6.716  6.493  4.604  1.261  H82 A1H2Y 39 
A1H2Y H11 H7  H 0 1 N N N N N N 9.736  -0.863 12.555 -0.352 -3.976 1.071  H11 A1H2Y 40 
A1H2Y H18 H8  H 0 1 N N N N N N 14.965 -0.335 11.530 -4.196 -1.288 -1.059 H18 A1H2Y 41 
A1H2Y H13 H9  H 0 1 N N N N N N 14.592 -3.519 8.857  4.093  0.805  -0.759 H13 A1H2Y 42 
A1H2Y H12 H10 H 0 1 N N N N N N 9.889  0.787  14.411 -2.817 -3.701 1.151  H12 A1H2Y 43 
A1H2Y H33 H11 H 0 1 N N N N N N 15.632 -2.550 6.365  7.511  0.969  -2.730 H33 A1H2Y 44 
A1H2Y H31 H12 H 0 1 N N N N N N 16.666 -3.466 7.513  6.650  -0.573 -2.507 H31 A1H2Y 45 
A1H2Y H32 H13 H 0 1 N N N N N N 16.598 -3.949 5.784  5.783  0.847  -3.138 H32 A1H2Y 46 
A1H2Y H2  H14 H 0 1 N N N N N N 14.181 -4.579 6.056  6.975  0.587  -0.340 H2  A1H2Y 47 
A1H2Y H42 H15 H 0 1 N N N N N N 15.989 -6.279 6.478  7.043  2.900  -1.140 H42 A1H2Y 48 
A1H2Y H41 H16 H 0 1 N N N N N N 16.004 -5.815 8.213  5.356  2.789  -1.696 H41 A1H2Y 49 
A1H2Y H23 H18 H 0 1 N N N N N N 13.646 -1.533 9.767  2.112  -0.014 -0.251 H23 A1H2Y 50 
A1H2Y H83 H19 H 0 1 N N N N N N 9.082  -4.404 9.919  4.798  -3.835 1.782  H83 A1H2Y 51 
A1H2Y H84 H20 H 0 1 N N N N N N 9.657  -4.206 8.229  4.112  -4.872 0.509  H84 A1H2Y 52 
A1H2Y H27 H21 H 0 1 N N N N N N 10.442 -5.406 9.311  5.327  -3.640 0.093  H27 A1H2Y 53 
A1H2Y H16 H22 H 0 1 N N N N N N 14.173 2.278  14.075 -1.988 1.312  -0.286 H16 A1H2Y 54 
A1H2Y H22 H23 H 0 1 N N N N N N 16.131 3.107  13.744 -3.977 2.590  0.727  H22 A1H2Y 55 
A1H2Y H9A H24 H 0 1 N N N N N N 19.353 4.879  13.698 -8.351 3.982  1.045  H9A A1H2Y 56 
A1H2Y H88 H25 H 0 1 N N N N N N 17.617 4.911  13.240 -8.291 2.946  -0.401 H88 A1H2Y 57 
A1H2Y H89 H26 H 0 1 N N N N N N 18.165 3.890  14.613 -8.407 2.211  1.216  H89 A1H2Y 58 
A1H2Y H20 H27 H 0 1 N N N N N N 18.929 1.231  11.081 -7.772 0.929  -0.319 H20 A1H2Y 59 
A1H2Y H85 H28 H 0 1 N N N N N N 18.670 -1.766 9.153  -8.467 -0.255 -1.896 H85 A1H2Y 60 
A1H2Y H86 H29 H 0 1 N N N N N N 19.020 -0.023 9.403  -8.689 -2.014 -1.737 H86 A1H2Y 61 
A1H2Y H87 H30 H 0 1 N N N N N N 19.234 -1.185 10.756 -8.592 -0.994 -0.282 H87 A1H2Y 62 
# 
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 
A1H2Y C8  C7  SING N N 1  
A1H2Y C8  N5  SING N N 2  
A1H2Y C3  C2  SING N N 3  
A1H2Y C7  C6  SING N N 4  
A1H2Y C2  C4  SING N N 5  
A1H2Y C2  N1  SING N N 6  
A1H2Y O29 C28 DOUB N N 7  
A1H2Y C4  N5  SING N N 8  
A1H2Y N5  C6  SING N N 9  
A1H2Y N1  C28 SING N N 10 
A1H2Y C28 C24 SING N N 11 
A1H2Y C24 N25 SING Y N 12 
A1H2Y C24 C23 DOUB Y N 13 
A1H2Y C27 N25 SING N N 14 
A1H2Y N25 N26 SING Y N 15 
A1H2Y C32 O31 SING N N 16 
A1H2Y C23 C10 SING Y N 17 
A1H2Y O31 C19 SING N N 18 
A1H2Y N26 C10 DOUB Y N 19 
A1H2Y C10 C9  SING N N 20 
A1H2Y C19 C20 DOUB Y N 21 
A1H2Y C19 C18 SING Y N 22 
A1H2Y C20 C21 SING Y N 23 
A1H2Y C18 C17 DOUB Y N 24 
A1H2Y C9  N15 DOUB Y N 25 
A1H2Y C9  C11 SING Y N 26 
A1H2Y N15 C14 SING Y N 27 
A1H2Y C21 O30 SING N N 28 
A1H2Y C21 C22 DOUB Y N 29 
A1H2Y C17 C22 SING Y N 30 
A1H2Y C17 N16 SING N N 31 
A1H2Y O30 C33 SING N N 32 
A1H2Y C11 C12 DOUB Y N 33 
A1H2Y C14 N16 SING N N 34 
A1H2Y C14 N13 DOUB Y N 35 
A1H2Y C12 N13 SING Y N 36 
A1H2Y C6  H62 SING N N 37 
A1H2Y C6  H61 SING N N 38 
A1H2Y C7  H71 SING N N 39 
A1H2Y C7  H72 SING N N 40 
A1H2Y C8  H81 SING N N 41 
A1H2Y C8  H82 SING N N 42 
A1H2Y C11 H11 SING N N 43 
A1H2Y C18 H18 SING N N 44 
A1H2Y N1  H13 SING N N 45 
A1H2Y C12 H12 SING N N 46 
A1H2Y C3  H33 SING N N 47 
A1H2Y C3  H31 SING N N 48 
A1H2Y C3  H32 SING N N 49 
A1H2Y C2  H2  SING N N 50 
A1H2Y C4  H42 SING N N 51 
A1H2Y C4  H41 SING N N 52 
A1H2Y C23 H23 SING N N 53 
A1H2Y C27 H83 SING N N 54 
A1H2Y C27 H84 SING N N 55 
A1H2Y C27 H27 SING N N 56 
A1H2Y N16 H16 SING N N 57 
A1H2Y C22 H22 SING N N 58 
A1H2Y C33 H9A SING N N 59 
A1H2Y C33 H88 SING N N 60 
A1H2Y C33 H89 SING N N 61 
A1H2Y C20 H20 SING N N 62 
A1H2Y C32 H85 SING N N 63 
A1H2Y C32 H86 SING N N 64 
A1H2Y C32 H87 SING N N 65 
# 
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 
A1H2Y InChI            InChI                1.06  "InChI=1S/C23H29N7O3/c1-15(14-30-8-5-9-30)25-22(31)21-13-20(28-29(21)2)19-6-7-24-23(27-19)26-16-10-17(32-3)12-18(11-16)33-4/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,25,31)(H,24,26,27)/t15-/m0/s1" 
A1H2Y InChIKey         InChI                1.06  YLCFOHVAOBLAIK-HNNXBMFYSA-N                                                                                                                                                                   
A1H2Y SMILES_CANONICAL CACTVS               3.385 "COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[C@@H](C)CN4CCC4)cc(OC)c1"                                                                                                                               
A1H2Y SMILES           CACTVS               3.385 "COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH](C)CN4CCC4)cc(OC)c1"                                                                                                                                 
A1H2Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CN1CCC1)NC(=O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC"                                                                                                                                 
A1H2Y SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CN1CCC1)NC(=O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC"                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H2Y 
_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}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)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 
A1H2Y "Create component" 2024-01-24 PDBE 
A1H2Y "Initial release"  2024-04-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H2Y 
_pdbx_chem_comp_synonyms.name         "~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
