data_A1BEH
# 
_chem_comp.id                                    A1BEH 
_chem_comp.name                                  "2-methyl-5-[(1R,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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                               "C29 H32 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                        480.604 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BEH 
_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        9DNV 
_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 
A1BEH C10  C1  C 0 1 N N N N N N 50.882 28.454 2.425  1.538  -2.412 2.232  C10  A1BEH 1  
A1BEH C13  C2  C 0 1 Y N N N N N 49.221 32.615 0.124  -1.990 -2.175 -0.539 C13  A1BEH 2  
A1BEH C15  C3  C 0 1 N N N N N N 47.014 32.235 1.382  -2.596 -4.576 -0.978 C15  A1BEH 3  
A1BEH C17  C4  C 0 1 Y N N N N N 48.854 35.459 0.189  -4.477 -1.335 -1.437 C17  A1BEH 4  
A1BEH C20  C5  C 0 1 N N N N N N 52.446 35.611 -0.982 -3.163 1.680  0.086  C20  A1BEH 5  
A1BEH C21  C6  C 0 1 N N R N N N 53.053 36.812 -0.837 -4.292 2.346  0.932  C21  A1BEH 6  
A1BEH C24  C7  C 0 1 N N N N N N 51.534 37.821 0.120  -5.608 0.396  0.572  C24  A1BEH 7  
A1BEH C26  C8  C 0 1 N N N N N N 52.177 37.578 -1.894 -5.334 2.642  -0.206 C26  A1BEH 8  
A1BEH C01  C9  C 0 1 N N N N N N 58.918 29.799 -1.004 3.368  6.075  -0.884 C01  A1BEH 9  
A1BEH C04  C10 C 0 1 Y N N N N N 55.669 30.595 0.545  1.551  3.102  0.062  C04  A1BEH 10 
A1BEH C05  C11 C 0 1 Y N N N N N 55.313 29.530 -0.413 2.841  2.576  -0.152 C05  A1BEH 11 
A1BEH C06  C12 C 0 1 Y N N N N N 53.963 28.976 -0.653 3.246  1.158  -0.002 C06  A1BEH 12 
A1BEH C07  C13 C 0 1 Y N N N N N 52.886 29.236 0.327  2.268  0.191  0.280  C07  A1BEH 13 
A1BEH C08  C14 C 0 1 Y N N N N N 51.653 28.719 0.094  2.627  -1.116 0.420  C08  A1BEH 14 
A1BEH C09  C15 C 0 1 N N R N N N 50.512 28.964 1.068  1.596  -2.172 0.722  C09  A1BEH 15 
A1BEH C12  C16 C 0 1 N N N N N N 49.436 31.076 0.083  -0.666 -2.628 -0.062 C12  A1BEH 16 
A1BEH C14  C17 C 0 1 Y N N N N N 48.065 33.168 0.747  -2.930 -3.106 -0.984 C14  A1BEH 17 
A1BEH C16  C18 C 0 1 Y N N N N N 47.881 34.611 0.777  -4.165 -2.682 -1.429 C16  A1BEH 18 
A1BEH C18  C19 C 0 1 Y N N N N N 49.985 34.913 -0.423 -3.550 -0.400 -0.991 C18  A1BEH 19 
A1BEH C23  C20 C 0 1 N N N N N N 53.546 38.567 0.510  -5.932 1.674  2.616  C23  A1BEH 20 
A1BEH C25  C21 C 0 1 N N R N N N 50.978 37.294 -1.014 -5.331 1.170  -0.754 C25  A1BEH 21 
A1BEH C27  C22 C 0 1 Y N N N N N 50.175 33.442 -0.451 -2.306 -0.817 -0.542 C27  A1BEH 22 
A1BEH C29  C23 C 0 1 Y N N N N N 51.452 27.919 -1.157 3.987  -1.454 0.274  C29  A1BEH 23 
A1BEH C30  C24 C 0 1 Y N N N N N 50.175 27.374 -1.422 4.425  -2.782 0.405  C30  A1BEH 24 
A1BEH C31  C25 C 0 1 Y N N N N N 49.982 26.603 -2.608 5.747  -3.073 0.257  C31  A1BEH 25 
A1BEH C32  C26 C 0 1 Y N N N N N 51.068 26.388 -3.520 6.673  -2.070 -0.023 C32  A1BEH 26 
A1BEH C33  C27 C 0 1 Y N N N N N 52.335 26.929 -3.255 6.284  -0.772 -0.156 C33  A1BEH 27 
A1BEH C34  C28 C 0 1 Y N N N N N 52.524 27.710 -2.044 4.927  -0.432 -0.010 C34  A1BEH 28 
A1BEH C36  C29 C 0 1 Y N N N N N 56.500 29.146 -1.077 3.650  3.613  -0.523 C36  A1BEH 29 
A1BEH N02  N1  N 0 1 Y N N N N N 57.500 29.896 -0.575 2.898  4.730  -0.539 N02  A1BEH 30 
A1BEH N03  N2  N 0 1 Y N N N N N 57.000 30.806 0.439  1.592  4.386  -0.171 N03  A1BEH 31 
A1BEH N11  N3  N 0 1 N N N N N N 50.302 30.426 1.127  0.284  -1.724 0.248  N11  A1BEH 32 
A1BEH N19  N4  N 0 1 N N N N N N 50.995 35.798 -1.029 -3.869 0.960  -1.001 N19  A1BEH 33 
A1BEH N22  N5  N 0 1 N N N N N N 52.653 37.449 0.222  -4.951 1.198  1.632  N22  A1BEH 34 
A1BEH N35  N6  N 0 1 Y N N N N N 53.749 28.233 -1.787 4.517  0.833  -0.142 N35  A1BEH 35 
A1BEH O28  O1  O 0 1 N N N N N N 48.939 30.442 -0.738 -0.435 -3.816 0.052  O28  A1BEH 36 
A1BEH H101 H1  H 0 0 N N N N N N 51.038 27.366 2.379  1.267  -1.485 2.737  H101 A1BEH 37 
A1BEH H103 H2  H 0 0 N N N N N N 51.809 28.943 2.760  0.792  -3.176 2.451  H103 A1BEH 38 
A1BEH H102 H3  H 0 0 N N N N N N 50.072 28.678 3.134  2.514  -2.746 2.584  H102 A1BEH 39 
A1BEH H152 H4  H 0 0 N N N N N N 47.270 32.057 2.437  -2.774 -4.985 0.017  H152 A1BEH 40 
A1BEH H151 H5  H 0 0 N N N N N N 46.021 32.705 1.320  -3.225 -5.095 -1.702 H151 A1BEH 41 
A1BEH H153 H6  H 0 0 N N N N N N 47.000 31.277 0.842  -1.548 -4.712 -1.244 H153 A1BEH 42 
A1BEH H171 H7  H 0 0 N N N N N N 48.720 36.530 0.214  -5.445 -1.009 -1.787 H171 A1BEH 43 
A1BEH H202 H8  H 0 0 N N N N N N 52.705 34.965 -0.130 -2.503 2.440  -0.330 H202 A1BEH 44 
A1BEH H201 H9  H 0 0 N N N N N N 52.785 35.140 -1.916 -2.595 0.979  0.697  H201 A1BEH 45 
A1BEH H211 H10 H 0 0 N N N N N N 54.126 36.848 -1.076 -3.995 3.193  1.551  H211 A1BEH 46 
A1BEH H242 H11 H 0 0 N N N N N N 50.957 37.493 0.997  -6.680 0.331  0.756  H242 A1BEH 47 
A1BEH H241 H12 H 0 0 N N N N N N 51.517 38.919 0.060  -5.171 -0.602 0.528  H241 A1BEH 48 
A1BEH H262 H13 H 0 0 N N N N N N 52.139 37.105 -2.887 -6.307 2.934  0.190  H262 A1BEH 49 
A1BEH H261 H14 H 0 0 N N N N N N 52.421 38.645 -2.005 -4.958 3.357  -0.937 H261 A1BEH 50 
A1BEH H013 H15 H 0 0 N N N N N N 59.524 30.520 -0.436 3.251  6.237  -1.955 H013 A1BEH 51 
A1BEH H012 H16 H 0 0 N N N N N N 59.289 28.781 -0.816 2.782  6.814  -0.338 H012 A1BEH 52 
A1BEH H011 H17 H 0 0 N N N N N N 58.992 30.024 -2.078 4.419  6.173  -0.614 H011 A1BEH 53 
A1BEH H041 H18 H 0 0 N N N N N N 54.991 31.111 1.209  0.678  2.539  0.362  H041 A1BEH 54 
A1BEH H071 H19 H 0 0 N N N N N N 53.077 29.826 1.211  1.233  0.483  0.387  H071 A1BEH 55 
A1BEH H091 H20 H 0 0 N N N N N N 49.602 28.461 0.710  1.867  -3.099 0.217  H091 A1BEH 56 
A1BEH H161 H21 H 0 0 N N N N N N 47.006 35.035 1.246  -4.891 -3.404 -1.773 H161 A1BEH 57 
A1BEH H233 H22 H 0 0 N N N N N N 53.194 39.096 1.408  -6.426 0.820  3.079  H233 A1BEH 58 
A1BEH H231 H23 H 0 0 N N N N N N 54.564 38.188 0.683  -5.423 2.258  3.383  H231 A1BEH 59 
A1BEH H232 H24 H 0 0 N N N N N N 53.553 39.260 -0.344 -6.674 2.298  2.117  H232 A1BEH 60 
A1BEH H251 H25 H 0 0 N N N N N N 50.039 37.745 -1.368 -6.004 0.959  -1.584 H251 A1BEH 61 
A1BEH H271 H26 H 0 0 N N N N N N 51.052 33.017 -0.917 -1.585 -0.092 -0.195 H271 A1BEH 62 
A1BEH H301 H27 H 0 0 N N N N N N 49.357 27.539 -0.737 3.717  -3.568 0.622  H301 A1BEH 63 
A1BEH H311 H28 H 0 0 N N N N N N 49.012 26.179 -2.820 6.082  -4.094 0.358  H311 A1BEH 64 
A1BEH H321 H29 H 0 0 N N N N N N 50.909 25.806 -4.416 7.716  -2.326 -0.135 H321 A1BEH 65 
A1BEH H331 H30 H 0 0 N N N N N N 53.155 26.768 -3.939 7.014  -0.007 -0.373 H331 A1BEH 66 
A1BEH H361 H31 H 0 0 N N N N N N 56.589 28.391 -1.844 4.701  3.547  -0.761 H361 A1BEH 67 
A1BEH H111 H32 H 0 0 N N N N N N 50.728 30.973 1.848  0.099  -0.776 0.158  H111 A1BEH 68 
# 
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 
A1BEH N02 C01  SING N N 1  
A1BEH N03 N02  SING Y N 2  
A1BEH C04 N03  DOUB Y N 3  
A1BEH C05 C04  SING Y N 4  
A1BEH C07 C06  DOUB Y N 5  
A1BEH C08 C07  SING Y N 6  
A1BEH C10 C09  SING N N 7  
A1BEH N11 C09  SING N N 8  
A1BEH C12 N11  SING N N 9  
A1BEH C14 C13  DOUB Y N 10 
A1BEH C15 C14  SING N N 11 
A1BEH C16 C14  SING Y N 12 
A1BEH C17 C16  DOUB Y N 13 
A1BEH C18 C17  SING Y N 14 
A1BEH C20 N19  SING N N 15 
A1BEH C21 C20  SING N N 16 
A1BEH N22 C21  SING N N 17 
A1BEH C23 N22  SING N N 18 
A1BEH C24 N22  SING N N 19 
A1BEH C25 C24  SING N N 20 
A1BEH C26 C25  SING N N 21 
A1BEH N19 C18  SING N N 22 
A1BEH C27 C18  DOUB Y N 23 
A1BEH C13 C12  SING N N 24 
A1BEH O28 C12  DOUB N N 25 
A1BEH C09 C08  SING N N 26 
A1BEH C29 C08  DOUB Y N 27 
A1BEH C30 C29  SING Y N 28 
A1BEH C31 C30  DOUB Y N 29 
A1BEH C32 C31  SING Y N 30 
A1BEH C33 C32  DOUB Y N 31 
A1BEH C34 C33  SING Y N 32 
A1BEH N35 C34  DOUB Y N 33 
A1BEH C06 C05  SING N N 34 
A1BEH C36 C05  DOUB Y N 35 
A1BEH N02 C36  SING Y N 36 
A1BEH C06 N35  SING Y N 37 
A1BEH C13 C27  SING Y N 38 
A1BEH N19 C25  SING N N 39 
A1BEH C21 C26  SING N N 40 
A1BEH C29 C34  SING Y N 41 
A1BEH C10 H101 SING N N 42 
A1BEH C10 H103 SING N N 43 
A1BEH C10 H102 SING N N 44 
A1BEH C15 H152 SING N N 45 
A1BEH C15 H151 SING N N 46 
A1BEH C15 H153 SING N N 47 
A1BEH C17 H171 SING N N 48 
A1BEH C20 H202 SING N N 49 
A1BEH C20 H201 SING N N 50 
A1BEH C21 H211 SING N N 51 
A1BEH C24 H242 SING N N 52 
A1BEH C24 H241 SING N N 53 
A1BEH C26 H262 SING N N 54 
A1BEH C26 H261 SING N N 55 
A1BEH C01 H013 SING N N 56 
A1BEH C01 H012 SING N N 57 
A1BEH C01 H011 SING N N 58 
A1BEH C04 H041 SING N N 59 
A1BEH C07 H071 SING N N 60 
A1BEH C09 H091 SING N N 61 
A1BEH C16 H161 SING N N 62 
A1BEH C23 H233 SING N N 63 
A1BEH C23 H231 SING N N 64 
A1BEH C23 H232 SING N N 65 
A1BEH C25 H251 SING N N 66 
A1BEH C27 H271 SING N N 67 
A1BEH C30 H301 SING N N 68 
A1BEH C31 H311 SING N N 69 
A1BEH C32 H321 SING N N 70 
A1BEH C33 H331 SING N N 71 
A1BEH C36 H361 SING N N 72 
A1BEH N11 H111 SING N N 73 
# 
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 
A1BEH SMILES           ACDLabs              14.52   "Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC2CC1CN2C"                                                                                                                               
A1BEH InChI            InChI                1.06    "InChI=1S/C29H32N6O/c1-18-9-10-21(35-17-22-11-23(35)16-33(22)3)12-25(18)29(36)31-19(2)26-13-28(20-14-30-34(4)15-20)32-27-8-6-5-7-24(26)27/h5-10,12-15,19,22-23H,11,16-17H2,1-4H3,(H,31,36)" 
A1BEH InChIKey         InChI                1.06    HKTFSEIFOQWRES-UHFFFAOYSA-N                                                                                                                                                                 
A1BEH SMILES_CANONICAL CACTVS               3.385   "C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3C[C@@H]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6"                                                                                                                 
A1BEH SMILES           CACTVS               3.385   "C[CH](NC(=O)c1cc(ccc1C)N2C[CH]3C[CH]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6"                                                                                                                      
A1BEH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6C[C@@H]5CN6C"                                                                                                                  
A1BEH SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CC6CC5CN6C"                                                                                                                               
# 
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 
A1BEH "SYSTEMATIC NAME" ACDLabs              14.52   "2-methyl-5-[(1R,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide"    
A1BEH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-methyl-5-[(1~{R},4~{R})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 
A1BEH "Create component" 2024-10-28 RCSB 
A1BEH "Initial release"  2025-01-22 RCSB 
# 
