data_A1A9P
# 
_chem_comp.id                                    A1A9P 
_chem_comp.name                                  "(2S)-2-amino-2-{1-[7-(4-bromophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H31 Br N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-24 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        511.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9P 
_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        9DPZ 
_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 
A1A9P C33  C1  C  0 1 N N N N N N 17.703 43.203 4.425  2.853   3.042  0.330  C33  A1A9P 1  
A1A9P C7   C2  C  0 1 Y N N N N N 12.985 43.107 2.455  -0.721  -0.502 -0.382 C7   A1A9P 2  
A1A9P C6   C3  C  0 1 Y N N N N N 14.185 43.069 3.178  0.454   0.246  -0.205 C6   A1A9P 3  
A1A9P C9   C4  C  0 1 Y N N N N N 11.852 42.554 4.341  0.569   -2.407 -0.556 C9   A1A9P 4  
A1A9P C13  C5  C  0 1 N N N N N N 12.111 44.612 -0.862 -4.093  0.431  0.775  C13  A1A9P 5  
A1A9P C21  C6  C  0 1 N N N N N N 15.580 44.768 -4.297 -7.849  -1.265 -0.774 C21  A1A9P 6  
A1A9P C18  C7  C  0 1 N N N N N N 13.768 43.049 -4.048 -7.001  0.663  0.595  C18  A1A9P 7  
A1A9P C16  C8  C  0 1 N N N N N N 13.465 42.310 0.214  -2.635  -0.070 -1.677 C16  A1A9P 8  
A1A9P C26  C9  C  0 1 Y N N N N N 15.622 42.239 6.414  4.039   0.254  0.030  C26  A1A9P 9  
A1A9P C1   C10 C  0 1 N N N N N N 16.220 43.775 1.659  -0.235  2.789  0.095  C1   A1A9P 10 
A1A9P C12  C11 C  0 1 N N N N N N 11.797 43.990 0.505  -2.791  -0.372 0.723  C12  A1A9P 11 
A1A9P C14  C12 C  0 1 N N N N N N 12.626 43.517 -1.802 -4.838  0.275  -0.553 C14  A1A9P 12 
A1A9P C15  C13 C  0 1 N N N N N N 13.838 42.842 -1.163 -3.932  0.743  -1.696 C15  A1A9P 13 
A1A9P C17  C14 C  0 1 N N S N N N 12.943 44.042 -3.216 -6.110  1.125  -0.529 C17  A1A9P 14 
A1A9P C2   C15 C  0 1 Y N N N N N 15.592 43.309 2.942  0.759   1.660  0.006  C2   A1A9P 15 
A1A9P C22  C16 C  0 1 N N N N N N 16.967 44.619 -4.908 -9.239  -1.946 -0.704 C22  A1A9P 16 
A1A9P C23  C17 C  0 1 N N N N N N 16.775 43.560 -5.959 -9.377  -2.215 0.818  C23  A1A9P 17 
A1A9P C24  C18 C  0 1 N N N N N N 15.849 42.581 -5.294 -8.687  -0.988 1.450  C24  A1A9P 18 
A1A9P C27  C19 C  0 1 Y N N N N N 16.114 43.122 7.367  4.885   0.767  -0.945 C27  A1A9P 19 
A1A9P C28  C20 C  0 1 Y N N N N N 16.354 42.688 8.658  6.240   0.511  -0.886 C28  A1A9P 20 
A1A9P C29  C21 C  0 1 Y N N N N N 16.098 41.373 8.983  6.756   -0.257 0.142  C29  A1A9P 21 
A1A9P C3   C22 C  0 1 Y N N N N N 16.251 43.074 4.117  2.094   1.759  0.107  C3   A1A9P 22 
A1A9P C30  C23 C  0 1 Y N N N N N 15.611 40.482 8.051  5.917   -0.771 1.115  C30  A1A9P 23 
A1A9P C31  C24 C  0 1 Y N N N N N 15.373 40.919 6.762  4.560   -0.517 1.061  C31  A1A9P 24 
A1A9P C5   C25 C  0 1 Y N N N N N 14.059 42.698 4.516  1.689   -0.426 -0.215 C5   A1A9P 25 
A1A9P N10  N1  N  0 1 Y N N N N N 12.912 42.442 5.150  1.695   -1.746 -0.393 N10  A1A9P 26 
A1A9P N11  N2  N  0 1 N N N N N N 12.973 43.361 1.108  -1.959  0.114  -0.386 N11  A1A9P 27 
A1A9P N20  N3  N  0 1 N N N N N N 14.967 43.449 -4.510 -7.774  -0.429 0.438  N20  A1A9P 28 
A1A9P N25  N4  N  0 1 N N N N N N 11.712 44.358 -3.997 -5.753  2.535  -0.324 N25  A1A9P 29 
A1A9P N4   N5  N  0 1 Y N N N N N 15.327 42.694 5.082  2.664   0.517  -0.024 N4   A1A9P 30 
A1A9P N8   N6  N  0 1 Y N N N N N 11.806 42.858 3.038  -0.612  -1.816 -0.553 N8   A1A9P 31 
A1A9P O19  O1  O  0 1 N N N N N N 13.348 41.923 -4.244 -7.022  1.276  1.642  O19  A1A9P 32 
A1A9P BR32 BR1 BR 0 0 N N N N N N 16.391 40.781 10.764 8.613   -0.607 0.219  BR32 A1A9P 33 
A1A9P H1   H1  H  0 1 N N N N N N 17.916 44.227 4.767  2.970   3.214  1.400  H1   A1A9P 34 
A1A9P H2   H2  H  0 1 N N N N N N 17.975 42.488 5.216  3.836   2.968  -0.136 H2   A1A9P 35 
A1A9P H3   H3  H  0 1 N N N N N N 18.290 42.989 3.520  2.303   3.872  -0.113 H3   A1A9P 36 
A1A9P H4   H4  H  0 1 N N N N N N 10.895 42.373 4.807  0.613   -3.477 -0.698 H4   A1A9P 37 
A1A9P H5   H5  H  0 1 N N N N N N 12.880 45.390 -0.745 -4.717  0.060  1.589  H5   A1A9P 38 
A1A9P H6   H6  H  0 1 N N N N N N 11.198 45.059 -1.282 -3.864  1.484  0.943  H6   A1A9P 39 
A1A9P H7   H7  H  0 1 N N N N N N 15.646 45.002 -3.224 -7.058  -2.016 -0.767 H7   A1A9P 40 
A1A9P H8   H8  H  0 1 N N N N N N 15.007 45.555 -4.809 -7.775  -0.645 -1.668 H8   A1A9P 41 
A1A9P H9   H9  H  0 1 N N N N N N 12.679 41.550 0.097  -2.866  -1.126 -1.819 H9   A1A9P 42 
A1A9P H10  H10 H  0 1 N N N N N N 14.355 41.850 0.667  -1.982  0.271  -2.480 H10  A1A9P 43 
A1A9P H11  H11 H  0 1 N N N N N N 16.238 44.875 1.637  -0.472  2.984  1.141  H11  A1A9P 44 
A1A9P H12  H12 H  0 1 N N N N N N 17.249 43.390 1.594  0.193   3.686  -0.353 H12  A1A9P 45 
A1A9P H13  H13 H  0 1 N N N N N N 15.634 43.401 0.807  -1.145  2.516  -0.439 H13  A1A9P 46 
A1A9P H14  H14 H  0 1 N N N N N N 11.433 44.780 1.179  -2.252  -0.251 1.662  H14  A1A9P 47 
A1A9P H15  H15 H  0 1 N N N N N N 11.014 43.228 0.376  -3.021  -1.426 0.569  H15  A1A9P 48 
A1A9P H16  H16 H  0 1 N N N N N N 11.834 42.760 -1.899 -5.101  -0.772 -0.702 H16  A1A9P 49 
A1A9P H17  H17 H  0 1 N N N N N N 14.169 42.008 -1.799 -3.701  1.800  -1.567 H17  A1A9P 50 
A1A9P H18  H18 H  0 1 N N N N N N 14.653 43.574 -1.063 -4.441  0.594  -2.648 H18  A1A9P 51 
A1A9P H19  H19 H  0 1 N N N N N N 13.533 44.964 -3.108 -6.637  1.017  -1.477 H19  A1A9P 52 
A1A9P H20  H20 H  0 1 N N N N N N 17.697 44.295 -4.152 -10.021 -1.273 -1.055 H20  A1A9P 53 
A1A9P H21  H21 H  0 1 N N N N N N 17.302 45.565 -5.359 -9.246  -2.879 -1.268 H21  A1A9P 54 
A1A9P H22  H22 H  0 1 N N N N N N 17.732 43.084 -6.219 -10.427 -2.258 1.108  H22  A1A9P 55 
A1A9P H23  H23 H  0 1 N N N N N N 16.317 43.982 -6.866 -8.861  -3.134 1.095  H23  A1A9P 56 
A1A9P H24  H24 H  0 1 N N N N N N 15.279 42.006 -6.039 -9.434  -0.244 1.726  H24  A1A9P 57 
A1A9P H25  H25 H  0 1 N N N N N N 16.404 41.889 -4.644 -8.122  -1.294 2.330  H25  A1A9P 58 
A1A9P H26  H26 H  0 1 N N N N N N 16.310 44.150 7.099  4.482   1.367  -1.748 H26  A1A9P 59 
A1A9P H27  H27 H  0 1 N N N N N N 16.737 43.371 9.402  6.898   0.910  -1.644 H27  A1A9P 60 
A1A9P H28  H28 H  0 1 N N N N N N 15.418 39.455 8.325  6.322   -1.370 1.916  H28  A1A9P 61 
A1A9P H29  H29 H  0 1 N N N N N N 14.992 40.231 6.022  3.905   -0.917 1.820  H29  A1A9P 62 
A1A9P H30  H30 H  0 1 N N N N N N 11.148 45.005 -3.484 -5.264  2.661  0.549  H30  A1A9P 63 
A1A9P H31  H31 H  0 1 N N N N N N 11.969 44.763 -4.874 -5.209  2.886  -1.098 H31  A1A9P 64 
# 
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 
A1A9P C23 C24  SING N N 1  
A1A9P C23 C22  SING N N 2  
A1A9P C24 N20  SING N N 3  
A1A9P C22 C21  SING N N 4  
A1A9P N20 C21  SING N N 5  
A1A9P N20 C18  SING N N 6  
A1A9P O19 C18  DOUB N N 7  
A1A9P C18 C17  SING N N 8  
A1A9P N25 C17  SING N N 9  
A1A9P C17 C14  SING N N 10 
A1A9P C14 C15  SING N N 11 
A1A9P C14 C13  SING N N 12 
A1A9P C15 C16  SING N N 13 
A1A9P C13 C12  SING N N 14 
A1A9P C16 N11  SING N N 15 
A1A9P C12 N11  SING N N 16 
A1A9P N11 C7   SING N N 17 
A1A9P C1  C2   SING N N 18 
A1A9P C7  N8   DOUB Y N 19 
A1A9P C7  C6   SING Y N 20 
A1A9P C2  C6   SING Y N 21 
A1A9P C2  C3   DOUB Y N 22 
A1A9P N8  C9   SING Y N 23 
A1A9P C6  C5   DOUB Y N 24 
A1A9P C3  C33  SING N N 25 
A1A9P C3  N4   SING Y N 26 
A1A9P C9  N10  DOUB Y N 27 
A1A9P C5  N4   SING Y N 28 
A1A9P C5  N10  SING Y N 29 
A1A9P N4  C26  SING N N 30 
A1A9P C26 C31  DOUB Y N 31 
A1A9P C26 C27  SING Y N 32 
A1A9P C31 C30  SING Y N 33 
A1A9P C27 C28  DOUB Y N 34 
A1A9P C30 C29  DOUB Y N 35 
A1A9P C28 C29  SING Y N 36 
A1A9P C29 BR32 SING N N 37 
A1A9P C33 H1   SING N N 38 
A1A9P C33 H2   SING N N 39 
A1A9P C33 H3   SING N N 40 
A1A9P C9  H4   SING N N 41 
A1A9P C13 H5   SING N N 42 
A1A9P C13 H6   SING N N 43 
A1A9P C21 H7   SING N N 44 
A1A9P C21 H8   SING N N 45 
A1A9P C16 H9   SING N N 46 
A1A9P C16 H10  SING N N 47 
A1A9P C1  H11  SING N N 48 
A1A9P C1  H12  SING N N 49 
A1A9P C1  H13  SING N N 50 
A1A9P C12 H14  SING N N 51 
A1A9P C12 H15  SING N N 52 
A1A9P C14 H16  SING N N 53 
A1A9P C15 H17  SING N N 54 
A1A9P C15 H18  SING N N 55 
A1A9P C17 H19  SING N N 56 
A1A9P C22 H20  SING N N 57 
A1A9P C22 H21  SING N N 58 
A1A9P C23 H22  SING N N 59 
A1A9P C23 H23  SING N N 60 
A1A9P C24 H24  SING N N 61 
A1A9P C24 H25  SING N N 62 
A1A9P C27 H26  SING N N 63 
A1A9P C28 H27  SING N N 64 
A1A9P C30 H28  SING N N 65 
A1A9P C31 H29  SING N N 66 
A1A9P N25 H30  SING N N 67 
A1A9P N25 H31  SING N N 68 
# 
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 
A1A9P SMILES           ACDLabs              14.52 "NC(C(=O)N1CCCC1)C1CCN(CC1)c1ncnc2c1c(C)c(C)n2c1ccc(Br)cc1"                                                                                                                    
A1A9P InChI            InChI                1.06  "InChI=1S/C25H31BrN6O/c1-16-17(2)32(20-7-5-19(26)6-8-20)24-21(16)23(28-15-29-24)30-13-9-18(10-14-30)22(27)25(33)31-11-3-4-12-31/h5-8,15,18,22H,3-4,9-14,27H2,1-2H3/t22-/m0/s1" 
A1A9P InChIKey         InChI                1.06  TVTOXROCVZMGPW-QFIPXVFZSA-N                                                                                                                                                    
A1A9P SMILES_CANONICAL CACTVS               3.385 "Cc1n(c2ccc(Br)cc2)c3ncnc(N4CCC(CC4)[C@H](N)C(=O)N5CCCC5)c3c1C"                                                                                                                
A1A9P SMILES           CACTVS               3.385 "Cc1n(c2ccc(Br)cc2)c3ncnc(N4CCC(CC4)[CH](N)C(=O)N5CCCC5)c3c1C"                                                                                                                 
A1A9P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(n(c2c1c(ncn2)N3CCC(CC3)[C@@H](C(=O)N4CCCC4)N)c5ccc(cc5)Br)C"                                                                                                             
A1A9P SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(n(c2c1c(ncn2)N3CCC(CC3)C(C(=O)N4CCCC4)N)c5ccc(cc5)Br)C"                                                                                                                  
# 
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 
A1A9P "SYSTEMATIC NAME" ACDLabs              14.52 "(2S)-2-amino-2-{1-[7-(4-bromophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one" 
A1A9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-2-[1-[7-(4-bromophenyl)-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-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 
A1A9P "Create component" 2024-09-24 RCSB 
A1A9P "Initial release"  2025-05-28 RCSB 
# 
