data_A1IAB
# 
_chem_comp.id                                    A1IAB 
_chem_comp.name                                  "1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H31 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-03 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        397.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAB 
_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        9F71 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IAB C01 C1  C 0 1 N N N N N N -33.325 40.075 -23.160 3.299  -1.827 -2.593 C01 A1IAB 1  
A1IAB C02 C2  C 0 1 N N N N N N -33.207 39.302 -21.848 3.998  -1.134 -1.452 C02 A1IAB 2  
A1IAB C04 C3  C 0 1 Y N N N N N -34.445 38.831 -21.050 3.213  -0.471 -0.405 C04 A1IAB 3  
A1IAB C05 C4  C 0 1 Y N N N N N -34.504 37.657 -20.315 2.839  -1.014 0.814  C05 A1IAB 4  
A1IAB C06 C5  C 0 1 N N N N N N -33.406 36.617 -20.129 3.171  -2.401 1.301  C06 A1IAB 5  
A1IAB C08 C6  C 0 1 Y N N N N N -36.459 38.623 -20.114 2.037  1.052  0.727  C08 A1IAB 6  
A1IAB C09 C7  C 0 1 N N N N N N -37.916 38.880 -19.656 1.341  2.285  1.116  C09 A1IAB 7  
A1IAB C12 C8  C 0 1 N N N N N N -38.745 36.387 -20.065 -0.482 3.894  0.829  C12 A1IAB 8  
A1IAB C13 C9  C 0 1 N N N N N N -39.755 36.018 -21.157 -1.923 3.621  1.268  C13 A1IAB 9  
A1IAB C14 C10 C 0 1 N N N N N N -41.168 36.268 -20.753 -2.631 2.790  0.196  C14 A1IAB 10 
A1IAB C15 C11 C 0 1 N N R N N N -41.391 37.628 -20.211 -1.913 1.448  0.032  C15 A1IAB 11 
A1IAB C16 C12 C 0 1 N N N N N N -40.335 38.037 -19.179 -0.471 1.697  -0.422 C16 A1IAB 12 
A1IAB C17 C13 C 0 1 Y N N N N N -42.756 37.612 -19.504 -2.629 0.617  -1.002 C17 A1IAB 13 
A1IAB C18 C14 C 0 1 Y N N N N N -43.632 38.679 -19.370 -3.293 -0.591 -0.766 C18 A1IAB 14 
A1IAB C19 C15 C 0 1 N N N N N N -43.455 40.104 -19.923 -3.417 -1.290 0.563  C19 A1IAB 15 
A1IAB C21 C16 C 0 1 N N N N N N -42.382 42.083 -19.958 -2.178 -2.507 2.270  C21 A1IAB 16 
A1IAB C22 C17 C 0 1 N N N N N N -41.877 42.913 -18.761 -1.030 -3.547 2.249  C22 A1IAB 17 
A1IAB C23 C18 C 0 1 N N N N N N -42.318 42.330 -17.742 -1.121 -4.134 0.822  C23 A1IAB 18 
A1IAB C24 C19 C 0 1 N N N N N N -42.631 40.792 -18.154 -1.860 -3.066 -0.006 C24 A1IAB 19 
A1IAB C25 C20 C 0 1 Y N N N N N -44.725 38.217 -18.653 -3.803 -1.022 -1.943 C25 A1IAB 20 
A1IAB C28 C21 C 0 1 Y N N N N N -35.679 39.437 -20.918 2.699  0.847  -0.446 C28 A1IAB 21 
A1IAB C29 C22 C 0 1 N N N N N N -36.169 40.758 -21.519 2.854  1.836  -1.573 C29 A1IAB 22 
A1IAB N07 N1  N 0 1 Y N N N N N -35.720 37.570 -19.768 2.132  -0.094 1.486  N07 A1IAB 23 
A1IAB N11 N2  N 0 1 N N N N N N -38.929 37.811 -19.633 0.172  2.613  0.530  N11 A1IAB 24 
A1IAB N20 N3  N 0 1 N N N N N N -42.511 40.673 -19.422 -2.139 -1.931 0.901  N20 A1IAB 25 
A1IAB N26 N4  N 0 1 Y N N N N N -44.510 36.931 -18.353 -3.475 -0.118 -2.889 N26 A1IAB 26 
A1IAB N27 N5  N 0 1 Y N N N N N -43.287 36.581 -18.885 -2.742 0.905  -2.273 N27 A1IAB 27 
A1IAB O03 O1  O 0 1 N N N N N N -32.120 39.040 -21.457 5.210  -1.125 -1.398 O03 A1IAB 28 
A1IAB O10 O2  O 0 1 N N N N N N -38.233 39.957 -19.277 1.818  3.010  1.968  O10 A1IAB 29 
A1IAB H1  H1  H 0 1 N N N N N N -32.320 40.278 -23.558 4.039  -2.180 -3.311 H1  A1IAB 30 
A1IAB H2  H2  H 0 1 N N N N N N -33.894 39.477 -23.888 2.730  -2.674 -2.210 H2  A1IAB 31 
A1IAB H3  H3  H 0 1 N N N N N N -33.847 41.026 -22.979 2.623  -1.127 -3.083 H3  A1IAB 32 
A1IAB H4  H4  H 0 1 N N N N N N -32.802 36.875 -19.247 4.070  -2.364 1.917  H4  A1IAB 33 
A1IAB H5  H5  H 0 1 N N N N N N -33.861 35.626 -19.985 2.341  -2.786 1.893  H5  A1IAB 34 
A1IAB H6  H6  H 0 1 N N N N N N -32.763 36.599 -21.021 3.343  -3.055 0.446  H6  A1IAB 35 
A1IAB H7  H7  H 0 1 N N N N N N -38.892 35.725 -19.199 -0.484 4.521  -0.063 H7  A1IAB 36 
A1IAB H8  H8  H 0 1 N N N N N N -37.726 36.257 -20.457 0.057  4.401  1.630  H8  A1IAB 37 
A1IAB H9  H9  H 0 1 N N N N N N -39.642 34.949 -21.392 -1.919 3.072  2.210  H9  A1IAB 38 
A1IAB H10 H10 H 0 1 N N N N N N -39.536 36.616 -22.054 -2.449 4.567  1.401  H10 A1IAB 39 
A1IAB H11 H11 H 0 1 N N N N N N -41.812 36.134 -21.635 -3.664 2.615  0.495  H11 A1IAB 40 
A1IAB H12 H12 H 0 1 N N N N N N -41.445 35.535 -19.981 -2.613 3.329  -0.752 H12 A1IAB 41 
A1IAB H13 H13 H 0 1 N N N N N N -41.411 38.364 -21.028 -1.909 0.919  0.985  H13 A1IAB 42 
A1IAB H14 H14 H 0 1 N N N N N N -40.461 39.108 -18.960 0.073  0.753  -0.444 H14 A1IAB 43 
A1IAB H15 H15 H 0 1 N N N N N N -40.502 37.453 -18.262 -0.472 2.142  -1.417 H15 A1IAB 44 
A1IAB H16 H16 H 0 1 N N N N N N -44.368 40.681 -19.715 -3.673 -0.563 1.333  H16 A1IAB 45 
A1IAB H17 H17 H 0 1 N N N N N N -43.298 40.046 -21.010 -4.199 -2.047 0.504  H17 A1IAB 46 
A1IAB H18 H18 H 0 1 N N N N N N -41.659 42.118 -20.787 -3.135 -2.993 2.456  H18 A1IAB 47 
A1IAB H19 H19 H 0 1 N N N N N N -43.357 42.457 -20.305 -1.985 -1.736 3.016  H19 A1IAB 48 
A1IAB H20 H20 H 0 1 N N N N N N -40.777 42.936 -18.745 -0.067 -3.062 2.406  H20 A1IAB 49 
A1IAB H21 H21 H 0 1 N N N N N N -42.265 43.941 -18.814 -1.199 -4.323 2.997  H21 A1IAB 50 
A1IAB H22 H22 H 0 1 N N N N N N -41.567 42.358 -16.939 -0.123 -4.302 0.418  H22 A1IAB 51 
A1IAB H23 H23 H 0 1 N N N N N N -43.240 42.821 -17.398 -1.686 -5.066 0.831  H23 A1IAB 52 
A1IAB H24 H24 H 0 1 N N N N N N -43.656 40.530 -17.853 -1.231 -2.736 -0.832 H24 A1IAB 53 
A1IAB H25 H25 H 0 1 N N N N N N -41.919 40.122 -17.651 -2.794 -3.476 -0.391 H25 A1IAB 54 
A1IAB H26 H26 H 0 1 N N N N N N -45.597 38.794 -18.384 -4.372 -1.927 -2.097 H26 A1IAB 55 
A1IAB H27 H27 H 0 1 N N N N N N -36.624 40.568 -22.502 2.025  1.723  -2.272 H27 A1IAB 56 
A1IAB H28 H28 H 0 1 N N N N N N -36.917 41.210 -20.850 2.854  2.849  -1.170 H28 A1IAB 57 
A1IAB H29 H29 H 0 1 N N N N N N -35.318 41.445 -21.636 3.795  1.651  -2.091 H29 A1IAB 58 
A1IAB H30 H30 H 0 1 N N N N N N -36.031 36.821 -19.182 1.749  -0.216 2.369  H30 A1IAB 59 
A1IAB H32 H32 H 0 1 N N N N N N -45.124 36.333 -17.837 -3.708 -0.166 -3.830 H32 A1IAB 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 
A1IAB C01 C02 SING N N 1  
A1IAB C02 O03 DOUB N N 2  
A1IAB C02 C04 SING N N 3  
A1IAB C29 C28 SING N N 4  
A1IAB C13 C14 SING N N 5  
A1IAB C13 C12 SING N N 6  
A1IAB C04 C28 SING Y N 7  
A1IAB C04 C05 DOUB Y N 8  
A1IAB C28 C08 DOUB Y N 9  
A1IAB C14 C15 SING N N 10 
A1IAB C05 C06 SING N N 11 
A1IAB C05 N07 SING Y N 12 
A1IAB C15 C17 SING N N 13 
A1IAB C15 C16 SING N N 14 
A1IAB C08 N07 SING Y N 15 
A1IAB C08 C09 SING N N 16 
A1IAB C12 N11 SING N N 17 
A1IAB C21 N20 SING N N 18 
A1IAB C21 C22 SING N N 19 
A1IAB C19 N20 SING N N 20 
A1IAB C19 C18 SING N N 21 
A1IAB C09 N11 SING N N 22 
A1IAB C09 O10 DOUB N N 23 
A1IAB N11 C16 SING N N 24 
A1IAB C17 C18 SING Y N 25 
A1IAB C17 N27 DOUB Y N 26 
A1IAB N20 C24 SING N N 27 
A1IAB C18 C25 DOUB Y N 28 
A1IAB N27 N26 SING Y N 29 
A1IAB C22 C23 SING N N 30 
A1IAB C25 N26 SING Y N 31 
A1IAB C24 C23 SING N N 32 
A1IAB C01 H1  SING N N 33 
A1IAB C01 H2  SING N N 34 
A1IAB C01 H3  SING N N 35 
A1IAB C06 H4  SING N N 36 
A1IAB C06 H5  SING N N 37 
A1IAB C06 H6  SING N N 38 
A1IAB C12 H7  SING N N 39 
A1IAB C12 H8  SING N N 40 
A1IAB C13 H9  SING N N 41 
A1IAB C13 H10 SING N N 42 
A1IAB C14 H11 SING N N 43 
A1IAB C14 H12 SING N N 44 
A1IAB C15 H13 SING N N 45 
A1IAB C16 H14 SING N N 46 
A1IAB C16 H15 SING N N 47 
A1IAB C19 H16 SING N N 48 
A1IAB C19 H17 SING N N 49 
A1IAB C21 H18 SING N N 50 
A1IAB C21 H19 SING N N 51 
A1IAB C22 H20 SING N N 52 
A1IAB C22 H21 SING N N 53 
A1IAB C23 H22 SING N N 54 
A1IAB C23 H23 SING N N 55 
A1IAB C24 H24 SING N N 56 
A1IAB C24 H25 SING N N 57 
A1IAB C25 H26 SING N N 58 
A1IAB C29 H27 SING N N 59 
A1IAB C29 H28 SING N N 60 
A1IAB C29 H29 SING N N 61 
A1IAB N07 H30 SING N N 62 
A1IAB N26 H32 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 
A1IAB InChI            InChI                1.06  "InChI=1S/C22H31N5O2/c1-14-19(16(3)28)15(2)24-20(14)22(29)27-10-6-7-17(13-27)21-18(11-23-25-21)12-26-8-4-5-9-26/h11,17,24H,4-10,12-13H2,1-3H3,(H,23,25)/t17-/m1/s1" 
A1IAB InChIKey         InChI                1.06  RNPPZNAWWLYWGC-QGZVFWFLSA-N                                                                                                                                         
A1IAB SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1c(C)[nH]c(c1C)C(=O)N2CCC[C@H](C2)c3n[nH]cc3CN4CCCC4"                                                                                                       
A1IAB SMILES           CACTVS               3.385 "CC(=O)c1c(C)[nH]c(c1C)C(=O)N2CCC[CH](C2)c3n[nH]cc3CN4CCCC4"                                                                                                        
A1IAB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c([nH]c1C(=O)N2CCC[C@H](C2)c3c(c[nH]n3)CN4CCCC4)C)C(=O)C"                                                                                                     
A1IAB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c([nH]c1C(=O)N2CCCC(C2)c3c(c[nH]n3)CN4CCCC4)C)C(=O)C"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IAB 
_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        "1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IAB "Create component" 2024-05-03 PDBE 
A1IAB "Initial release"  2025-05-14 RCSB 
# 
