data_A1BEG
# 
_chem_comp.id                                    A1BEG 
_chem_comp.name                                  "2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H34 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-28 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        494.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BEG 
_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        9DNU 
_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 
A1BEG C21  C1  C 0 1 N N R N N N 53.298 36.342 -1.238 -4.215 1.868  0.733  C21  A1BEG 1  
A1BEG N3   N1  N 0 1 Y N N N N N 57.137 30.942 0.240  0.639  4.266  0.542  N3   A1BEG 2  
A1BEG C20  C2  C 0 1 N N N N N N 52.361 35.257 -0.745 -3.526 0.497  0.843  C20  A1BEG 3  
A1BEG C18  C3  C 0 1 Y N N N N N 50.066 34.884 -0.087 -3.240 -1.553 -0.311 C18  A1BEG 4  
A1BEG C17  C4  C 0 1 Y N N N N N 48.855 35.320 0.436  -4.024 -2.691 -0.463 C17  A1BEG 5  
A1BEG C16  C5  C 0 1 Y N N N N N 47.907 34.406 0.859  -3.446 -3.945 -0.413 C16  A1BEG 6  
A1BEG C15  C6  C 0 1 N N N N N N 47.077 32.073 1.304  -1.462 -5.447 -0.157 C15  A1BEG 7  
A1BEG C14  C7  C 0 1 Y N N N N N 48.120 33.030 0.783  -2.087 -4.076 -0.211 C14  A1BEG 8  
A1BEG C13  C8  C 0 1 Y N N N N N 49.335 32.581 0.255  -1.291 -2.940 -0.058 C13  A1BEG 9  
A1BEG C1   C9  C 0 1 N N N N N N 58.939 30.280 -1.258 1.809  6.400  -0.223 C1   A1BEG 10 
A1BEG C4   C10 C 0 1 Y N N N N N 55.864 30.606 0.393  0.945  2.999  0.623  C4   A1BEG 11 
A1BEG C5   C11 C 0 1 Y N N N N N 55.440 29.667 -0.562 2.264  2.836  0.155  C5   A1BEG 12 
A1BEG C7   C12 C 0 1 Y N N N N N 53.084 29.314 0.213  2.360  0.358  0.385  C7   A1BEG 13 
A1BEG N2   N2  N 0 1 Y N N N N N 57.550 30.213 -0.824 1.740  4.958  0.024  N2   A1BEG 14 
A1BEG C8   C13 C 0 1 Y N N N N N 51.817 28.824 0.010  3.037  -0.822 0.312  C8   A1BEG 15 
A1BEG C12  C14 C 0 1 N N N N N N 49.594 31.116 0.114  0.166  -3.078 0.157  C12  A1BEG 16 
A1BEG C9   C15 C 0 1 N N R N N N 50.699 29.117 0.998  2.356  -2.126 0.638  C9   A1BEG 17 
A1BEG C10  C16 C 0 1 N N N N N N 50.963 28.672 2.437  2.624  -2.489 2.100  C10  A1BEG 18 
A1BEG C6   C17 C 0 1 Y N N N N N 54.082 29.076 -0.729 3.014  1.560  0.071  C6   A1BEG 19 
A1BEG C22  C18 C 0 1 N N N N N N 52.728 37.131 -2.428 -3.909 2.435  -0.673 C22  A1BEG 20 
A1BEG C23  C19 C 0 1 N N N N N N 51.870 38.244 -1.789 -5.031 1.876  -1.574 C23  A1BEG 21 
A1BEG C24  C20 C 0 1 N N S N N N 52.010 38.036 -0.272 -5.908 1.024  -0.626 C24  A1BEG 22 
A1BEG C25  C21 C 0 1 N N N N N N 51.009 37.047 0.281  -5.308 -0.391 -0.583 C25  A1BEG 23 
A1BEG C27  C22 C 0 1 N N N N N N 54.501 38.346 -0.322 -6.423 2.893  0.850  C27  A1BEG 24 
A1BEG C28  C23 C 0 1 Y N N N N N 50.299 33.506 -0.175 -1.873 -1.674 -0.113 C28  A1BEG 25 
A1BEG C30  C24 C 0 1 Y N N N N N 51.567 28.066 -1.178 4.392  -0.792 -0.077 C30  A1BEG 26 
A1BEG C31  C25 C 0 1 Y N N N N N 50.302 27.527 -1.520 5.148  -1.970 -0.173 C31  A1BEG 27 
A1BEG C32  C26 C 0 1 Y N N N N N 50.127 26.835 -2.686 6.454  -1.904 -0.553 C32  A1BEG 28 
A1BEG C33  C27 C 0 1 Y N N N N N 51.186 26.647 -3.561 7.051  -0.680 -0.847 C33  A1BEG 29 
A1BEG C34  C28 C 0 1 Y N N N N N 52.426 27.151 -3.272 6.348  0.482  -0.764 C34  A1BEG 30 
A1BEG C35  C29 C 0 1 Y N N N N N 52.646 27.871 -2.074 4.997  0.454  -0.376 C35  A1BEG 31 
A1BEG C37  C30 C 0 1 Y N N N N N 56.569 29.449 -1.322 2.726  4.070  -0.207 C37  A1BEG 32 
A1BEG N11  N3  N 0 1 N N N N N N 50.430 30.557 1.002  0.913  -1.989 0.425  N11  A1BEG 33 
A1BEG N19  N4  N 0 1 N N N N N N 51.025 35.799 -0.485 -3.829 -0.287 -0.363 N19  A1BEG 34 
A1BEG N26  N5  N 0 1 N N N N N N 53.370 37.393 -0.159 -5.685 1.631  0.715  N26  A1BEG 35 
A1BEG N36  N6  N 0 1 Y N N N N N 53.901 28.378 -1.838 4.281  1.580  -0.297 N36  A1BEG 36 
A1BEG O29  O1  O 0 1 N N N N N N 48.991 30.455 -0.723 0.688  -4.173 0.091  O29  A1BEG 37 
A1BEG H21  H1  H 0 1 N N N N N N 54.293 35.936 -1.473 -3.913 2.547  1.530  H21  A1BEG 38 
A1BEG H20A H2  H 0 0 N N N N N N 52.763 34.829 0.185  -2.448 0.636  0.926  H20A A1BEG 39 
A1BEG H20B H3  H 0 0 N N N N N N 52.288 34.470 -1.510 -3.895 -0.027 1.724  H20B A1BEG 40 
A1BEG H17  H4  H 0 1 N N N N N N 48.653 36.378 0.513  -5.088 -2.595 -0.621 H17  A1BEG 41 
A1BEG H16  H5  H 0 1 N N N N N N 46.973 34.769 1.261  -4.060 -4.826 -0.531 H16  A1BEG 42 
A1BEG H15B H6  H 0 0 N N N N N N 47.262 31.872 2.370  -1.053 -5.698 -1.136 H15B A1BEG 43 
A1BEG H15A H7  H 0 0 N N N N N N 46.078 32.518 1.183  -0.662 -5.452 0.583  H15A A1BEG 44 
A1BEG H15C H8  H 0 0 N N N N N N 47.129 31.131 0.739  -2.219 -6.181 0.119  H15C A1BEG 45 
A1BEG H1C  H9  H 0 1 N N N N N N 59.495 30.969 -0.605 2.182  6.904  0.668  H1C  A1BEG 46 
A1BEG H1B  H10 H 0 1 N N N N N N 59.389 29.278 -1.202 2.482  6.594  -1.059 H1B  A1BEG 47 
A1BEG H1A  H11 H 0 1 N N N N N N 58.982 30.643 -2.295 0.814  6.775  -0.464 H1A  A1BEG 48 
A1BEG H4   H12 H 0 1 N N N N N N 55.225 31.009 1.165  0.299  2.212  0.986  H4   A1BEG 49 
A1BEG H7   H13 H 0 1 N N N N N N 53.306 29.884 1.103  1.321  0.368  0.680  H7   A1BEG 50 
A1BEG H9   H14 H 0 1 N N N N N N 49.796 28.595 0.648  2.746  -2.911 -0.009 H9   A1BEG 51 
A1BEG H10C H15 H 0 0 N N N N N N 50.098 28.929 3.066  2.234  -1.704 2.747  H10C A1BEG 52 
A1BEG H10B H16 H 0 0 N N N N N N 51.123 27.584 2.461  2.131  -3.432 2.336  H10B A1BEG 53 
A1BEG H10A H17 H 0 0 N N N N N N 51.859 29.182 2.820  3.697  -2.591 2.258  H10A A1BEG 54 
A1BEG H22A H18 H 0 0 N N N N N N 53.540 37.565 -3.030 -3.942 3.524  -0.658 H22A A1BEG 55 
A1BEG H22B H19 H 0 0 N N N N N N 52.109 36.481 -3.063 -2.936 2.088  -1.019 H22B A1BEG 56 
A1BEG H23A H20 H 0 0 N N N N N N 52.246 39.236 -2.079 -5.615 2.690  -2.002 H23A A1BEG 57 
A1BEG H23B H21 H 0 0 N N N N N N 50.819 38.146 -2.097 -4.609 1.253  -2.363 H23B A1BEG 58 
A1BEG H24  H22 H 0 1 N N N N N N 51.970 38.995 0.266  -6.957 1.019  -0.922 H24  A1BEG 59 
A1BEG H25A H23 H 0 0 N N N N N N 51.261 36.829 1.329  -5.758 -0.954 0.235  H25A A1BEG 60 
A1BEG H25B H24 H 0 0 N N N N N N 50.002 37.487 0.230  -5.502 -0.900 -1.527 H25B A1BEG 61 
A1BEG H27B H25 H 0 0 N N N N N N 55.454 37.805 -0.227 -7.490 2.706  0.725  H27B A1BEG 62 
A1BEG H27A H26 H 0 0 N N N N N N 54.444 38.816 -1.315 -6.242 3.316  1.839  H27A A1BEG 63 
A1BEG H27C H27 H 0 0 N N N N N N 54.441 39.122 0.455  -6.086 3.596  0.088  H27C A1BEG 64 
A1BEG H28  H28 H 0 1 N N N N N N 51.235 33.150 -0.580 -1.262 -0.791 0.001  H28  A1BEG 65 
A1BEG H31  H29 H 0 1 N N N N N N 49.465 27.665 -0.851 4.696  -2.925 0.053  H31  A1BEG 66 
A1BEG H32  H30 H 0 1 N N N N N N 49.155 26.431 -2.928 7.035  -2.811 -0.626 H32  A1BEG 67 
A1BEG H33  H31 H 0 1 N N N N N N 51.032 26.098 -4.478 8.089  -0.653 -1.146 H33  A1BEG 68 
A1BEG H34  H32 H 0 1 N N N N N N 53.242 26.998 -3.963 6.826  1.423  -0.996 H34  A1BEG 69 
A1BEG H37  H33 H 0 1 N N N N N N 56.648 28.782 -2.168 3.704  4.293  -0.607 H37  A1BEG 70 
A1BEG H11  H34 H 0 1 N N N N N N 50.880 31.136 1.682  0.496  -1.115 0.478  H11  A1BEG 71 
# 
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 
A1BEG C1  N2   SING N N 1  
A1BEG N2  N3   SING Y N 2  
A1BEG N3  C4   DOUB Y N 3  
A1BEG C4  C5   SING Y N 4  
A1BEG C5  C6   SING N N 5  
A1BEG C6  C7   DOUB Y N 6  
A1BEG C7  C8   SING Y N 7  
A1BEG C8  C9   SING N N 8  
A1BEG C9  C10  SING N N 9  
A1BEG C9  N11  SING N N 10 
A1BEG N11 C12  SING N N 11 
A1BEG C12 C13  SING N N 12 
A1BEG C13 C14  DOUB Y N 13 
A1BEG C14 C15  SING N N 14 
A1BEG C14 C16  SING Y N 15 
A1BEG C16 C17  DOUB Y N 16 
A1BEG C17 C18  SING Y N 17 
A1BEG C18 N19  SING N N 18 
A1BEG N19 C20  SING N N 19 
A1BEG C20 C21  SING N N 20 
A1BEG C21 C22  SING N N 21 
A1BEG C22 C23  SING N N 22 
A1BEG C23 C24  SING N N 23 
A1BEG C24 C25  SING N N 24 
A1BEG C24 N26  SING N N 25 
A1BEG N26 C27  SING N N 26 
A1BEG C18 C28  DOUB Y N 27 
A1BEG C12 O29  DOUB N N 28 
A1BEG C8  C30  DOUB Y N 29 
A1BEG C30 C31  SING Y N 30 
A1BEG C31 C32  DOUB Y N 31 
A1BEG C32 C33  SING Y N 32 
A1BEG C33 C34  DOUB Y N 33 
A1BEG C34 C35  SING Y N 34 
A1BEG C35 N36  DOUB Y N 35 
A1BEG C5  C37  DOUB Y N 36 
A1BEG C37 N2   SING Y N 37 
A1BEG N36 C6   SING Y N 38 
A1BEG C28 C13  SING Y N 39 
A1BEG C25 N19  SING N N 40 
A1BEG N26 C21  SING N N 41 
A1BEG C35 C30  SING Y N 42 
A1BEG C21 H21  SING N N 43 
A1BEG C20 H20A SING N N 44 
A1BEG C20 H20B SING N N 45 
A1BEG C17 H17  SING N N 46 
A1BEG C16 H16  SING N N 47 
A1BEG C15 H15B SING N N 48 
A1BEG C15 H15A SING N N 49 
A1BEG C15 H15C SING N N 50 
A1BEG C1  H1C  SING N N 51 
A1BEG C1  H1B  SING N N 52 
A1BEG C1  H1A  SING N N 53 
A1BEG C4  H4   SING N N 54 
A1BEG C7  H7   SING N N 55 
A1BEG C9  H9   SING N N 56 
A1BEG C10 H10C SING N N 57 
A1BEG C10 H10B SING N N 58 
A1BEG C10 H10A SING N N 59 
A1BEG C22 H22A SING N N 60 
A1BEG C22 H22B SING N N 61 
A1BEG C23 H23A SING N N 62 
A1BEG C23 H23B SING N N 63 
A1BEG C24 H24  SING N N 64 
A1BEG C25 H25A SING N N 65 
A1BEG C25 H25B SING N N 66 
A1BEG C27 H27B SING N N 67 
A1BEG C27 H27A SING N N 68 
A1BEG C27 H27C SING N N 69 
A1BEG C28 H28  SING N N 70 
A1BEG C31 H31  SING N N 71 
A1BEG C32 H32  SING N N 72 
A1BEG C33 H33  SING N N 73 
A1BEG C34 H34  SING N N 74 
A1BEG C37 H37  SING N N 75 
A1BEG N11 H11  SING N N 76 
# 
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 
A1BEG SMILES           ACDLabs              14.52   "Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC2CCC(C1)N2C"                                                                                                                                  
A1BEG InChI            InChI                1.06    "InChI=1S/C30H34N6O/c1-19-9-10-22(36-17-23-11-12-24(18-36)35(23)4)13-26(19)30(37)32-20(2)27-14-29(21-15-31-34(3)16-21)33-28-8-6-5-7-25(27)28/h5-10,13-16,20,23-24H,11-12,17-18H2,1-4H3,(H,32,37)" 
A1BEG InChIKey         InChI                1.06    WOYUEECHXFGKHF-UHFFFAOYSA-N                                                                                                                                                                       
A1BEG SMILES_CANONICAL CACTVS               3.385   "C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3CC[C@@H](C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6"                                                                                                                    
A1BEG SMILES           CACTVS               3.385   "C[CH](NC(=O)c1cc(ccc1C)N2C[CH]3CC[CH](C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6"                                                                                                                         
A1BEG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6CC[C@@H](C5)N6C"                                                                                                                     
A1BEG SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CC6CCC(C5)N6C"                                                                                                                                  
# 
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 
A1BEG "SYSTEMATIC NAME" ACDLabs              14.52   "2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide"    
A1BEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-methyl-5-[(1~{R},5~{S})-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-~{N}-[(1~{R})-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BEG "Create component" 2024-10-28 RCSB 
A1BEG "Initial release"  2025-01-22 RCSB 
# 
