data_A1CE0
# 
_chem_comp.id                                    A1CE0 
_chem_comp.name                                  "(2S)-2-amino-2-(1-{(5M)-5-[3,5-dichloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-2-yl]isoquinolin-1-yl}piperidin-4-yl)-N-methylacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 Cl2 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        524.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CE0 
_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        9OVQ 
_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 
A1CE0 C34  C1  C  0 1 N N N N N N 14.077 -16.213 17.029 8.045   3.770  0.616  C34  A1CE0 1  
A1CE0 N2   N1  N  0 1 N N N N N N -1.227 -11.283 18.021 -8.860  1.462  -1.002 N2   A1CE0 2  
A1CE0 C7   C2  C  0 1 N N N N N N 1.026  -11.377 15.222 -6.046  0.911  0.367  C7   A1CE0 3  
A1CE0 C9   C3  C  0 1 N N N N N N 3.397  -10.597 15.674 -3.693  1.361  1.072  C9   A1CE0 4  
A1CE0 C13  C4  C  0 1 Y N N N N N 5.375  -11.884 14.864 -1.916  0.313  -0.056 C13  A1CE0 5  
A1CE0 C20  C5  C  0 1 Y N N N N N 8.065  -11.414 14.470 0.722   0.605  -0.804 C20  A1CE0 6  
A1CE0 C21  C6  C  0 1 Y N N N N N 7.173  -11.526 13.445 -0.268  1.428  -1.248 C21  A1CE0 7  
A1CE0 C8   C7  C  0 1 N N N N N N 2.024  -10.875 16.278 -5.123  1.132  1.569  C8   A1CE0 8  
A1CE0 C18  C8  C  0 1 Y N N N N N 8.526  -11.563 16.933 1.362   -1.337 0.574  C18  A1CE0 9  
A1CE0 C16  C9  C  0 1 Y N N N N N 6.705  -12.173 18.389 -0.368  -2.488 1.798  C16  A1CE0 10 
A1CE0 C19  C10 C  0 1 Y N N N N N 7.628  -11.597 15.809 0.391   -0.444 0.071  C19  A1CE0 11 
A1CE0 C26  C11 C  0 1 Y N N N N N 12.614 -10.509 16.738 5.406   -0.920 -0.529 C26  A1CE0 12 
A1CE0 C1   C12 C  0 1 N N N N N N -1.732 -10.408 19.062 -9.743  1.252  -2.152 C1   A1CE0 13 
A1CE0 C3   C13 C  0 1 N N N N N N -0.882 -10.830 16.822 -8.373  0.405  -0.324 C3   A1CE0 14 
A1CE0 O4   O1  O  0 1 N N N N N N -1.008 -9.658  16.485 -8.664  -0.722 -0.666 O4   A1CE0 15 
A1CE0 C5   C14 C  0 1 N N S N N N -0.293 -11.861 15.864 -7.465  0.621  0.859  C5   A1CE0 16 
A1CE0 N10  N2  N  0 1 N N N N N N 3.938  -11.800 15.028 -3.249  0.195  0.298  N10  A1CE0 17 
A1CE0 C11  C15 C  0 1 N N N N N N 3.071  -12.166 13.904 -4.092  -0.008 -0.887 C11  A1CE0 18 
A1CE0 C12  C16 C  0 1 N N N N N N 1.659  -12.501 14.388 -5.534  -0.279 -0.449 C12  A1CE0 19 
A1CE0 C14  C17 C  0 1 Y N N N N N 6.239  -11.877 16.031 -0.963  -0.596 0.457  C14  A1CE0 20 
A1CE0 C15  C18 C  0 1 Y N N N N N 5.817  -12.164 17.356 -1.322  -1.634 1.328  C15  A1CE0 21 
A1CE0 C17  C19 C  0 1 Y N N N N N 8.041  -11.865 18.185 0.965   -2.353 1.429  C17  A1CE0 22 
A1CE0 N22  N3  N  0 1 Y N N N N N 5.862  -11.756 13.604 -1.531  1.271  -0.877 N22  A1CE0 23 
A1CE0 C23  C20 C  0 1 Y N N N N N 9.945  -11.131 16.818 2.784   -1.197 0.185  C23  A1CE0 24 
A1CE0 C24  C21 C  0 1 Y N N N N N 10.335 -9.844  16.458 3.474   -2.301 -0.317 C24  A1CE0 25 
A1CE0 C25  C22 C  0 1 Y N N N N N 11.682 -9.539  16.418 4.805   -2.161 -0.679 C25  A1CE0 26 
A1CE0 C27  C23 C  0 1 Y N N N N N 12.166 -11.768 17.110 4.659   0.143  -0.020 C27  A1CE0 27 
A1CE0 N28  N4  N  0 1 Y N N N N N 10.855 -12.073 17.140 3.388   -0.024 0.317  N28  A1CE0 28 
A1CE0 C29  C24 C  0 1 Y N N N N N 13.036 -12.891 17.502 5.294   1.473  0.145  C29  A1CE0 29 
A1CE0 C30  C25 C  0 1 Y N N N N N 13.898 -12.981 18.616 4.628   2.714  0.158  C30  A1CE0 30 
A1CE0 C31  C26 C  0 1 Y N N N N N 14.405 -14.245 18.579 5.555   3.680  0.331  C31  A1CE0 31 
A1CE0 N32  N5  N  0 1 Y N N N N N 13.862 -14.849 17.495 6.764   3.086  0.424  N32  A1CE0 32 
A1CE0 N33  N6  N  0 1 Y N N N N N 13.018 -14.039 16.811 6.580   1.702  0.311  N33  A1CE0 33 
A1CE0 CL35 CL1 CL 0 0 N N N N N N 14.300 -10.120 16.592 7.072   -0.694 -0.961 CL35 A1CE0 34 
A1CE0 CL36 CL2 CL 0 0 N N N N N N 9.191  -8.604  16.060 2.676   -3.833 -0.488 CL36 A1CE0 35 
A1CE0 N37  N7  N  0 1 N N N N N N -1.303 -12.247 14.887 -7.456  -0.586 1.697  N37  A1CE0 36 
A1CE0 H60  H1  H  0 1 N N N N N N 13.476 -16.391 16.125 8.249   3.868  1.683  H60  A1CE0 37 
A1CE0 H59  H2  H  0 1 N N N N N N 15.142 -16.357 16.796 8.840   3.191  0.146  H59  A1CE0 38 
A1CE0 H61  H3  H  0 1 N N N N N N 13.775 -16.921 17.815 8.000   4.760  0.162  H61  A1CE0 39 
A1CE0 H41  H4  H  0 1 N N N N N N -1.136 -12.260 18.213 -8.627  2.363  -0.728 H41  A1CE0 40 
A1CE0 H42  H5  H  0 1 N N N N N N 0.790  -10.540 14.548 -6.052  1.806  -0.256 H42  A1CE0 41 
A1CE0 H46  H6  H  0 1 N N N N N N 4.083  -10.277 16.472 -3.667  2.249  0.439  H46  A1CE0 42 
A1CE0 H45  H7  H  0 1 N N N N N N 3.306  -9.796  14.925 -3.031  1.504  1.926  H45  A1CE0 43 
A1CE0 H54  H8  H  0 1 N N N N N N 9.101  -11.187 14.264 1.744   0.754  -1.121 H54  A1CE0 44 
A1CE0 H55  H9  H  0 1 N N N N N N 7.548  -11.422 12.437 -0.016  2.233  -1.924 H55  A1CE0 45 
A1CE0 H43  H10 H  0 1 N N N N N N 1.636  -9.946  16.722 -5.457  2.004  2.130  H43  A1CE0 46 
A1CE0 H44  H11 H  0 1 N N N N N N 2.128  -11.640 17.061 -5.147  0.253  2.213  H44  A1CE0 47 
A1CE0 H52  H12 H  0 1 N N N N N N 6.363  -12.424 19.382 -0.654  -3.284 2.469  H52  A1CE0 48 
A1CE0 H39  H13 H  0 1 N N N N N N -1.951 -10.999 19.964 -10.033 2.216  -2.569 H39  A1CE0 49 
A1CE0 H38  H14 H  0 1 N N N N N N -0.976 -9.645  19.298 -9.218  0.672  -2.911 H38  A1CE0 50 
A1CE0 H40  H15 H  0 1 N N N N N N -2.652 -9.917  18.713 -10.633 0.711  -1.833 H40  A1CE0 51 
A1CE0 H6   H16 H  0 1 N N N N N N -0.047 -12.751 16.462 -7.827  1.467  1.445  H6   A1CE0 52 
A1CE0 H47  H17 H  0 1 N N N N N N 3.494  -13.044 13.394 -4.064  0.885  -1.510 H47  A1CE0 53 
A1CE0 H48  H18 H  0 1 N N N N N N 3.019  -11.322 13.200 -3.720  -0.860 -1.456 H48  A1CE0 54 
A1CE0 H49  H19 H  0 1 N N N N N N 1.023  -12.687 13.510 -5.565  -1.180 0.163  H49  A1CE0 55 
A1CE0 H50  H20 H  0 1 N N N N N N 1.707  -13.410 15.005 -6.162  -0.414 -1.329 H50  A1CE0 56 
A1CE0 H51  H21 H  0 1 N N N N N N 4.776  -12.378 17.548 -2.352  -1.757 1.626  H51  A1CE0 57 
A1CE0 H53  H22 H  0 1 N N N N N N 8.717  -11.862 19.028 1.700   -3.041 1.819  H53  A1CE0 58 
A1CE0 H56  H23 H  0 1 N N N N N N 12.006 -8.547  16.138 5.361   -2.999 -1.071 H56  A1CE0 59 
A1CE0 H57  H24 H  0 1 N N N N N N 14.111 -12.211 19.343 3.564   2.865  0.049  H57  A1CE0 60 
A1CE0 H58  H25 H  0 1 N N N N N N 15.104 -14.681 19.278 5.363   4.742  0.385  H58  A1CE0 61 
A1CE0 H63  H26 H  0 1 N N N N N N -2.129 -12.549 15.363 -7.124  -1.384 1.176  H63  A1CE0 62 
A1CE0 H62  H27 H  0 1 N N N N N N -1.521 -11.463 14.306 -6.905  -0.443 2.530  H62  A1CE0 63 
# 
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 
A1CE0 C21  N22 DOUB Y N 1  
A1CE0 C21  C20 SING Y N 2  
A1CE0 N22  C13 SING Y N 3  
A1CE0 C11  C12 SING N N 4  
A1CE0 C11  N10 SING N N 5  
A1CE0 C12  C7  SING N N 6  
A1CE0 C20  C19 DOUB Y N 7  
A1CE0 C13  N10 SING N N 8  
A1CE0 C13  C14 DOUB Y N 9  
A1CE0 N37  C5  SING N N 10 
A1CE0 N10  C9  SING N N 11 
A1CE0 C7   C5  SING N N 12 
A1CE0 C7   C8  SING N N 13 
A1CE0 C9   C8  SING N N 14 
A1CE0 C19  C14 SING Y N 15 
A1CE0 C19  C18 SING Y N 16 
A1CE0 C5   C3  SING N N 17 
A1CE0 C14  C15 SING Y N 18 
A1CE0 CL36 C24 SING N N 19 
A1CE0 C25  C24 DOUB Y N 20 
A1CE0 C25  C26 SING Y N 21 
A1CE0 C24  C23 SING Y N 22 
A1CE0 O4   C3  DOUB N N 23 
A1CE0 CL35 C26 SING N N 24 
A1CE0 C26  C27 DOUB Y N 25 
A1CE0 N33  N32 SING Y N 26 
A1CE0 N33  C29 DOUB Y N 27 
A1CE0 C23  C18 SING N N 28 
A1CE0 C23  N28 DOUB Y N 29 
A1CE0 C3   N2  SING N N 30 
A1CE0 C18  C17 DOUB Y N 31 
A1CE0 C34  N32 SING N N 32 
A1CE0 C27  N28 SING Y N 33 
A1CE0 C27  C29 SING N N 34 
A1CE0 C15  C16 DOUB Y N 35 
A1CE0 N32  C31 SING Y N 36 
A1CE0 C29  C30 SING Y N 37 
A1CE0 N2   C1  SING N N 38 
A1CE0 C17  C16 SING Y N 39 
A1CE0 C31  C30 DOUB Y N 40 
A1CE0 C34  H60 SING N N 41 
A1CE0 C34  H59 SING N N 42 
A1CE0 C34  H61 SING N N 43 
A1CE0 N2   H41 SING N N 44 
A1CE0 C7   H42 SING N N 45 
A1CE0 C9   H46 SING N N 46 
A1CE0 C9   H45 SING N N 47 
A1CE0 C20  H54 SING N N 48 
A1CE0 C21  H55 SING N N 49 
A1CE0 C8   H43 SING N N 50 
A1CE0 C8   H44 SING N N 51 
A1CE0 C16  H52 SING N N 52 
A1CE0 C1   H39 SING N N 53 
A1CE0 C1   H38 SING N N 54 
A1CE0 C1   H40 SING N N 55 
A1CE0 C5   H6  SING N N 56 
A1CE0 C11  H47 SING N N 57 
A1CE0 C11  H48 SING N N 58 
A1CE0 C12  H49 SING N N 59 
A1CE0 C12  H50 SING N N 60 
A1CE0 C15  H51 SING N N 61 
A1CE0 C17  H53 SING N N 62 
A1CE0 C25  H56 SING N N 63 
A1CE0 C30  H57 SING N N 64 
A1CE0 C31  H58 SING N N 65 
A1CE0 N37  H63 SING N N 66 
A1CE0 N37  H62 SING N N 67 
# 
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 
A1CE0 SMILES           ACDLabs              14.52   "Cn1ccc(n1)c1nc(c2cccc3c2ccnc3N2CCC(CC2)C(N)C(=O)NC)c(Cl)cc1Cl"                                                                                                                                          
A1CE0 InChI            InChI                1.06    "InChI=1S/C26H27Cl2N7O/c1-30-26(36)22(29)15-7-12-35(13-8-15)25-18-5-3-4-17(16(18)6-10-31-25)23-19(27)14-20(28)24(32-23)21-9-11-34(2)33-21/h3-6,9-11,14-15,22H,7-8,12-13,29H2,1-2H3,(H,30,36)/t22-/m0/s1" 
A1CE0 InChIKey         InChI                1.06    XOZZIKVERFKUOI-QFIPXVFZSA-N                                                                                                                                                                              
A1CE0 SMILES_CANONICAL CACTVS               3.385   "CNC(=O)[C@@H](N)C1CCN(CC1)c2nccc3c2cccc3c4nc(c(Cl)cc4Cl)c5ccn(C)n5"                                                                                                                                     
A1CE0 SMILES           CACTVS               3.385   "CNC(=O)[CH](N)C1CCN(CC1)c2nccc3c2cccc3c4nc(c(Cl)cc4Cl)c5ccn(C)n5"                                                                                                                                       
A1CE0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNC(=O)[C@H](C1CCN(CC1)c2c3cccc(c3ccn2)c4c(cc(c(n4)c5ccn(n5)C)Cl)Cl)N"                                                                                                                                  
A1CE0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNC(=O)C(C1CCN(CC1)c2c3cccc(c3ccn2)c4c(cc(c(n4)c5ccn(n5)C)Cl)Cl)N"                                                                                                                                      
# 
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 
A1CE0 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-amino-2-(1-{(5M)-5-[3,5-dichloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-2-yl]isoquinolin-1-yl}piperidin-4-yl)-N-methylacetamide"       
A1CE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-azanyl-2-[1-[5-[3,5-bis(chloranyl)-6-(1-methylpyrazol-3-yl)pyridin-2-yl]isoquinolin-1-yl]piperidin-4-yl]-~{N}-methyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CE0 "Create component" 2025-06-03 RCSB 
A1CE0 "Initial release"  2025-07-30 RCSB 
# 
