data_A1BZK
# 
_chem_comp.id                                    A1BZK 
_chem_comp.name                                  "(2R)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-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 H27 Cl2 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-07 
_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                        484.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BZK 
_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        9DOP 
_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 
A1BZK C4   C1  C  0 1 Y N N N N N 272.322 30.271 51.306 2.122  -0.060 0.178  C4   A1BZK 1  
A1BZK C6   C2  C  0 1 Y N N N N N 269.960 29.870 51.220 1.310  -0.500 2.375  C6   A1BZK 2  
A1BZK C13  C3  C  0 1 N N N N N N 271.768 30.622 45.665 -3.824 -0.327 0.166  C13  A1BZK 3  
A1BZK C20  C4  C  0 1 N N N N N N 273.908 32.554 41.297 -7.252 -1.668 -2.508 C20  A1BZK 4  
A1BZK C21  C5  C  0 1 N N N N N N 274.507 31.163 41.163 -7.873 -2.672 -1.502 C21  A1BZK 5  
A1BZK C8   C6  C  0 1 Y N N N N N 270.966 30.671 49.308 -0.224 0.182  0.772  C8   A1BZK 6  
A1BZK C16  C7  C  0 1 N N N N N N 271.329 30.577 42.848 -6.701 0.167  0.627  C16  A1BZK 7  
A1BZK O17  O1  O  0 1 N N N N N N 270.957 29.429 42.701 -7.265 0.119  1.699  O17  A1BZK 8  
A1BZK C19  C8  C  0 1 N N N N N N 272.972 32.397 42.470 -6.257 -0.898 -1.604 C19  A1BZK 9  
A1BZK C26  C9  C  0 1 Y N N N N N 273.712 29.826 53.356 4.552  -0.307 -0.400 C26  A1BZK 10 
A1BZK C1   C10 C  0 1 Y N N N N N 274.653 31.133 50.010 1.547  0.716  -2.431 C1   A1BZK 11 
A1BZK C10  C11 C  0 1 N N N N N N 269.542 31.221 47.391 -1.992 1.683  1.160  C10  A1BZK 12 
A1BZK C11  C12 C  0 1 N N N N N N 269.678 31.925 46.049 -3.383 2.079  0.660  C11  A1BZK 13 
A1BZK C12  C13 C  0 1 N N N N N N 270.399 30.979 45.101 -4.352 0.915  0.888  C12  A1BZK 14 
A1BZK C14  C14 C  0 1 N N N N N N 271.580 29.989 47.034 -2.420 -0.653 0.680  C14  A1BZK 15 
A1BZK C15  C15 C  0 1 N N R N N N 270.511 31.554 43.692 -5.730 1.282  0.335  C15  A1BZK 16 
A1BZK C2   C16 C  0 1 Y N N N N N 273.465 31.168 49.343 0.531  0.651  -1.522 C2   A1BZK 17 
A1BZK C22  C17 C  0 1 N N N N N N 273.418 30.187 41.571 -7.933 -1.858 -0.192 C22  A1BZK 18 
A1BZK C24  C18 C  0 1 Y N N N N N 273.581 30.255 51.979 3.158  0.020  -0.777 C24  A1BZK 19 
A1BZK C25  C19 C  0 1 Y N N N N N 274.708 30.674 51.312 2.854  0.409  -2.072 C25  A1BZK 20 
A1BZK C27  C20 C  0 1 Y N N N N N 273.447 28.520 53.711 5.568  0.623  -0.627 C27  A1BZK 21 
A1BZK C28  C21 C  0 1 Y N N N N N 273.612 28.134 55.024 6.865  0.305  -0.264 C28  A1BZK 22 
A1BZK C29  C22 C  0 1 Y N N N N N 274.058 29.068 55.925 7.106  -0.935 0.314  C29  A1BZK 23 
A1BZK C3   C23 C  0 1 Y N N N N N 272.265 30.726 49.958 0.796  0.263  -0.203 C3   A1BZK 24 
A1BZK C30  C24 C  0 1 Y N N N N N 274.291 30.344 55.524 6.051  -1.809 0.510  C30  A1BZK 25 
A1BZK C5   C25 C  0 1 Y N N N N N 271.128 29.836 51.918 2.359  -0.446 1.509  C5   A1BZK 26 
A1BZK N18  N1  N  0 1 N N N N N N 272.481 31.018 42.328 -6.943 -0.777 -0.305 N18  A1BZK 27 
A1BZK N23  N2  N  0 1 N N N N N N 269.261 31.747 42.956 -6.200 2.519  0.971  N23  A1BZK 28 
A1BZK N31  N3  N  0 1 Y N N N N N 274.123 30.736 54.256 4.826  -1.482 0.155  N31  A1BZK 29 
A1BZK N7   N4  N  0 1 Y N N N N N 269.846 30.275 49.943 0.074  -0.199 2.000  N7   A1BZK 30 
A1BZK N9   N5  N  0 1 N N N N N N 270.863 30.897 47.934 -1.531 0.491  0.438  N9   A1BZK 31 
A1BZK CL1  CL1 CL 0 0 N N N N N N 274.418 28.575 57.547 8.715  -1.383 0.787  CL1  A1BZK 32 
A1BZK CL2  CL2 CL 0 0 N N N N N N 272.941 27.345 52.545 5.208  2.158  -1.354 CL2  A1BZK 33 
A1BZK HC6  H1  H  0 1 N N N N N N 269.062 29.549 51.727 1.488  -0.806 3.395  HC6  A1BZK 34 
A1BZK H13B H2  H  0 0 N N N N N N 272.271 29.910 44.994 -4.487 -1.170 0.359  H13B A1BZK 35 
A1BZK H13A H3  H  0 0 N N N N N N 272.379 31.532 45.759 -3.783 -0.135 -0.907 H13A A1BZK 36 
A1BZK H20B H4  H  0 0 N N N N N N 273.360 32.840 40.387 -6.728 -2.190 -3.309 H20B A1BZK 37 
A1BZK H20A H5  H  0 0 N N N N N N 274.686 33.303 41.507 -8.011 -0.999 -2.912 H20A A1BZK 38 
A1BZK H21B H6  H  0 0 N N N N N N 274.813 30.979 40.122 -8.873 -2.967 -1.819 H21B A1BZK 39 
A1BZK H21A H7  H  0 0 N N N N N N 275.379 31.059 41.825 -7.232 -3.546 -1.383 H21A A1BZK 40 
A1BZK H19B H8  H  0 0 N N N N N N 272.143 33.118 42.412 -5.330 -1.462 -1.493 H19B A1BZK 41 
A1BZK H19A H9  H  0 0 N N N N N N 273.507 32.529 43.422 -6.052 0.089  -2.020 H19A A1BZK 42 
A1BZK HC1  H10 H  0 1 N N N N N N 275.555 31.466 49.519 1.333  1.016  -3.446 HC1  A1BZK 43 
A1BZK H10B H11 H  0 0 N N N N N N 268.968 30.292 47.257 -1.296 2.504  0.986  H10B A1BZK 44 
A1BZK H10A H12 H  0 0 N N N N N N 269.013 31.881 48.094 -2.037 1.466  2.227  H10A A1BZK 45 
A1BZK H11B H13 H  0 0 N N N N N N 268.682 32.167 45.650 -3.731 2.955  1.207  H11B A1BZK 46 
A1BZK H11A H14 H  0 0 N N N N N N 270.260 32.851 46.169 -3.335 2.309  -0.404 H11A A1BZK 47 
A1BZK HC12 H15 H  0 0 N N N N N N 269.810 30.052 45.039 -4.429 0.710  1.956  HC12 A1BZK 48 
A1BZK H14A H16 H  0 0 N N N N N N 272.566 29.760 47.464 -2.464 -0.859 1.750  H14A A1BZK 49 
A1BZK H14B H17 H  0 0 N N N N N N 271.003 29.059 46.925 -2.036 -1.529 0.157  H14B A1BZK 50 
A1BZK HC15 H18 H  0 0 N N N N N N 271.054 32.509 43.746 -5.661 1.431  -0.743 HC15 A1BZK 51 
A1BZK HC2  H19 H  0 1 N N N N N N 273.436 31.539 48.329 -0.477 0.895  -1.822 HC2  A1BZK 52 
A1BZK H22A H20 H  0 0 N N N N N N 273.827 29.382 42.200 -8.930 -1.435 -0.064 H22A A1BZK 53 
A1BZK H22B H21 H  0 0 N N N N N N 272.930 29.750 40.687 -7.691 -2.499 0.655  H22B A1BZK 54 
A1BZK HC25 H22 H  0 0 N N N N N N 275.661 30.644 51.819 3.640  0.473  -2.810 HC25 A1BZK 55 
A1BZK HC28 H23 H  0 0 N N N N N N 273.396 27.123 55.336 7.672  1.004  -0.427 HC28 A1BZK 56 
A1BZK HC30 H24 H  0 0 N N N N N N 274.623 31.067 56.254 6.236  -2.774 0.959  HC30 A1BZK 57 
A1BZK HC5  H25 H  0 1 N N N N N N 271.140 29.477 52.937 3.357  -0.696 1.838  HC5  A1BZK 58 
A1BZK H23A H26 H  0 0 N N N N N N 269.461 32.126 42.053 -7.079 2.818  0.577  H23A A1BZK 59 
A1BZK H1   H27 H  0 1 N N N N N N 268.796 30.868 42.853 -6.272 2.407  1.972  H1   A1BZK 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 
A1BZK C1  C25  DOUB Y N 1  
A1BZK C1  C2   SING Y N 2  
A1BZK C2  C3   DOUB Y N 3  
A1BZK C3  C8   SING Y N 4  
A1BZK C3  C4   SING Y N 5  
A1BZK C4  C5   SING Y N 6  
A1BZK C4  C24  DOUB Y N 7  
A1BZK C5  C6   DOUB Y N 8  
A1BZK C6  N7   SING Y N 9  
A1BZK N7  C8   DOUB Y N 10 
A1BZK C8  N9   SING N N 11 
A1BZK N9  C14  SING N N 12 
A1BZK N9  C10  SING N N 13 
A1BZK C10 C11  SING N N 14 
A1BZK C11 C12  SING N N 15 
A1BZK C12 C13  SING N N 16 
A1BZK C12 C15  SING N N 17 
A1BZK C13 C14  SING N N 18 
A1BZK C15 C16  SING N N 19 
A1BZK C15 N23  SING N N 20 
A1BZK C16 O17  DOUB N N 21 
A1BZK C16 N18  SING N N 22 
A1BZK N18 C22  SING N N 23 
A1BZK N18 C19  SING N N 24 
A1BZK C19 C20  SING N N 25 
A1BZK C20 C21  SING N N 26 
A1BZK C21 C22  SING N N 27 
A1BZK C24 C25  SING Y N 28 
A1BZK C24 C26  SING N N 29 
A1BZK C26 N31  DOUB Y N 30 
A1BZK C26 C27  SING Y N 31 
A1BZK C27 C28  DOUB Y N 32 
A1BZK C27 CL2  SING N N 33 
A1BZK C28 C29  SING Y N 34 
A1BZK C29 C30  DOUB Y N 35 
A1BZK C29 CL1  SING N N 36 
A1BZK C30 N31  SING Y N 37 
A1BZK C6  HC6  SING N N 38 
A1BZK C13 H13B SING N N 39 
A1BZK C13 H13A SING N N 40 
A1BZK C20 H20B SING N N 41 
A1BZK C20 H20A SING N N 42 
A1BZK C21 H21B SING N N 43 
A1BZK C21 H21A SING N N 44 
A1BZK C19 H19B SING N N 45 
A1BZK C19 H19A SING N N 46 
A1BZK C1  HC1  SING N N 47 
A1BZK C10 H10B SING N N 48 
A1BZK C10 H10A SING N N 49 
A1BZK C11 H11B SING N N 50 
A1BZK C11 H11A SING N N 51 
A1BZK C12 HC12 SING N N 52 
A1BZK C14 H14A SING N N 53 
A1BZK C14 H14B SING N N 54 
A1BZK C15 HC15 SING N N 55 
A1BZK C2  HC2  SING N N 56 
A1BZK C22 H22A SING N N 57 
A1BZK C22 H22B SING N N 58 
A1BZK C25 HC25 SING N N 59 
A1BZK C28 HC28 SING N N 60 
A1BZK C30 HC30 SING N N 61 
A1BZK C5  HC5  SING N N 62 
A1BZK N23 H23A SING N N 63 
A1BZK N23 H1   SING N N 64 
# 
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 
A1BZK SMILES           ACDLabs              14.52   "NC(C(=O)N1CCCC1)C1CCN(CC1)c1nccc2c1cccc2c1ncc(Cl)cc1Cl"                                                                                                              
A1BZK InChI            InChI                1.06    "InChI=1S/C25H27Cl2N5O/c26-17-14-21(27)23(30-15-17)19-4-3-5-20-18(19)6-9-29-24(20)31-12-7-16(8-13-31)22(28)25(33)32-10-1-2-11-32/h3-6,9,14-16,22H,1-2,7-8,10-13,28H2" 
A1BZK InChIKey         InChI                1.06    XHMSDQXEIBTTBE-UHFFFAOYSA-N                                                                                                                                           
A1BZK SMILES_CANONICAL CACTVS               3.385   "N[C@H](C1CCN(CC1)c2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCCC5"                                                                                                          
A1BZK SMILES           CACTVS               3.385   "N[CH](C1CCN(CC1)c2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCCC5"                                                                                                           
A1BZK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(ccnc2N3CCC(CC3)[C@@H](C(=O)N4CCCC4)N)c(c1)c5c(cc(cn5)Cl)Cl"                                                                                                   
A1BZK SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(ccnc2N3CCC(CC3)C(C(=O)N4CCCC4)N)c(c1)c5c(cc(cn5)Cl)Cl"                                                                                                        
# 
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 
A1BZK "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one"  
A1BZK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-azanyl-2-[1-[5-[3,5-bis(chloranyl)pyridin-2-yl]isoquinolin-1-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 
A1BZK "Create component" 2025-03-07 RCSB 
A1BZK "Initial release"  2025-05-28 RCSB 
# 
