data_A1B9K
# 
_chem_comp.id                                    A1B9K 
_chem_comp.name                                  "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(2-methylpropyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        397.901 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9K 
_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        7IAF 
_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 
A1B9K N1  N1  N  0 1 N N N N N N -6.117  1.943 -12.706 -2.753 1.445  -0.339 N1  A1B9K 1  
A1B9K N3  N2  N  0 1 N N N N N N -9.272  2.207 -6.961  6.794  0.866  0.231  N3  A1B9K 2  
A1B9K C4  C1  C  0 1 N N N N N N -4.946  2.763 -12.444 -3.873 2.085  -1.033 C4  A1B9K 3  
A1B9K C5  C2  C  0 1 N N N N N N -7.198  2.352 -13.373 -1.510 1.520  -0.855 C5  A1B9K 4  
A1B9K C6  C3  C  0 1 N N R N N N -7.440  3.877 -13.395 -0.357 0.862  -0.141 C6  A1B9K 5  
A1B9K C7  C4  C  0 1 Y N N N N N -8.417  4.127 -11.108 2.112  1.056  -0.245 C7  A1B9K 6  
A1B9K C8  C5  C  0 1 Y N N N N N -8.072  5.213 -10.292 2.171  0.816  1.122  C8  A1B9K 7  
A1B9K C10 C6  C  0 1 Y N N N N N -8.457  3.865 -8.352  4.558  0.998  1.049  C10 A1B9K 8  
A1B9K C13 C7  C  0 1 N N N N N N -9.154  1.604 -8.298  5.914  1.429  -0.819 C13 A1B9K 9  
A1B9K C15 C8  C  0 1 Y N N N N N -7.638  4.376 -14.819 -0.615 -0.618 -0.026 C15 A1B9K 10 
A1B9K C17 C9  C  0 1 Y N N N N N -8.650  4.223 -17.026 -0.257 -2.853 -0.803 C17 A1B9K 11 
A1B9K C20 C10 C  0 1 Y N N N N N -5.605  6.017 -14.849 -2.243 -0.480 2.037  C20 A1B9K 12 
A1B9K C21 C11 C  0 1 Y N N N N N -6.708  5.288 -15.353 -1.466 -1.107 0.972  C21 A1B9K 13 
A1B9K C1  C12 C  0 1 N N N N N N -3.776  2.782 -14.645 -5.061 2.572  1.110  C1  A1B9K 14 
A1B9K C2  C13 C  0 1 N N N N N N -3.777  2.211 -13.239 -5.161 1.858  -0.239 C2  A1B9K 15 
A1B9K C3  C14 C  0 1 N N N N N N -2.454  2.461 -12.537 -6.350 2.416  -1.024 C3  A1B9K 16 
A1B9K O1  O1  O  0 1 N N N N N N -7.978  1.572 -13.902 -1.319 2.116  -1.894 O1  A1B9K 17 
A1B9K N2  N3  N  0 1 N N N N N N -8.477  4.314 -12.484 0.877  1.085  -0.898 N2  A1B9K 18 
A1B9K C9  C15 C  0 1 Y N N N N N -8.047  5.068 -8.914  3.393  0.788  1.764  C9  A1B9K 19 
A1B9K C11 C16 C  0 1 Y N N N N N -8.810  2.788 -9.157  4.502  1.238  -0.314 C11 A1B9K 20 
A1B9K C12 C17 C  0 1 Y N N N N N -8.812  2.906 -10.541 3.283  1.267  -0.961 C12 A1B9K 21 
A1B9K C14 C18 C  0 1 N N N N N N -8.492  3.451 -6.908  6.008  1.025  1.475  C14 A1B9K 22 
A1B9K C16 C19 C  0 1 Y N N N N N -8.595  3.836 -15.680 -0.026 -1.485 -0.899 C16 A1B9K 23 
A1B9K CL1 CL1 CL 0 0 N N N N N N -9.901  3.591 -18.075 0.506  -3.935 -1.926 CL1 A1B9K 24 
A1B9K C18 C20 C  0 1 Y N N N N N -7.741  5.115 -17.566 -1.085 -3.358 0.175  C18 A1B9K 25 
A1B9K C19 C21 C  0 1 Y N N N N N -6.800  5.667 -16.700 -1.702 -2.491 1.073  C19 A1B9K 26 
A1B9K N4  N4  N  0 1 Y N N N N N -5.820  6.574 -16.919 -2.557 -2.670 2.129  N4  A1B9K 27 
A1B9K N5  N5  N  0 1 Y N N N N N -5.080  6.778 -15.793 -2.863 -1.423 2.685  N5  A1B9K 28 
A1B9K H1  H1  H  0 1 N N N N N N -6.112  1.004 -12.361 -2.904 0.972  0.494  H1  A1B9K 29 
A1B9K H2  H2  H  0 1 N N N N N N -10.233 2.409 -6.771  6.995  -0.106 0.052  H2  A1B9K 30 
A1B9K H4  H4  H  0 1 N N N N N N -4.709  2.737 -11.370 -3.684 3.154  -1.120 H4  A1B9K 31 
A1B9K H5  H5  H  0 1 N N N N N N -5.145  3.801 -12.750 -3.979 1.652  -2.028 H5  A1B9K 32 
A1B9K H6  H6  H  0 1 N N N N N N -6.501  4.331 -13.046 -0.254 1.291  0.856  H6  A1B9K 33 
A1B9K H7  H7  H  0 1 N N N N N N -7.825  6.165 -10.738 1.262  0.652  1.682  H7  A1B9K 34 
A1B9K H8  H8  H  0 1 N N N N N N -10.103 1.146 -8.613  6.125  2.489  -0.958 H8  A1B9K 35 
A1B9K H9  H9  H  0 1 N N N N N N -8.356  0.848 -8.324  6.056  0.891  -1.757 H9  A1B9K 36 
A1B9K H10 H10 H  0 1 N N N N N N -5.242  5.959 -13.833 -2.293 0.578  2.250  H10 A1B9K 37 
A1B9K H11 H11 H  0 1 N N N N N N -4.747  2.583 -15.123 -4.214 2.174  1.670  H11 A1B9K 38 
A1B9K H12 H12 H  0 1 N N N N N N -3.605  3.868 -14.600 -4.918 3.640  0.947  H12 A1B9K 39 
A1B9K H13 H13 H  0 1 N N N N N N -2.975  2.309 -15.232 -5.978 2.410  1.676  H13 A1B9K 40 
A1B9K H14 H14 H  0 1 N N N N N N -3.912  1.122 -13.320 -5.304 0.789  -0.075 H14 A1B9K 41 
A1B9K H15 H15 H  0 1 N N N N N N -2.490  2.035 -11.523 -6.207 3.484  -1.188 H15 A1B9K 42 
A1B9K H16 H16 H  0 1 N N N N N N -1.642  1.985 -13.106 -6.421 1.908  -1.986 H16 A1B9K 43 
A1B9K H17 H17 H  0 1 N N N N N N -2.272  3.544 -12.473 -7.267 2.254  -0.458 H17 A1B9K 44 
A1B9K H18 H18 H  0 1 N N N N N N -8.565  5.301 -12.622 0.837  1.253  -1.852 H18 A1B9K 45 
A1B9K H19 H19 H  0 1 N N N N N N -7.713  5.880 -8.285  3.440  0.602  2.827  H19 A1B9K 46 
A1B9K H20 H20 H  0 1 N N N N N N -9.111  2.077 -11.166 3.240  1.453  -2.024 H20 A1B9K 47 
A1B9K H21 H21 H  0 1 N N N N N N -7.479  3.270 -6.520  6.215  0.202  2.159  H21 A1B9K 48 
A1B9K H22 H22 H  0 1 N N N N N N -8.992  4.209 -6.288  6.244  1.978  1.950  H22 A1B9K 49 
A1B9K H23 H23 H  0 1 N N N N N N -9.302  3.111 -15.304 0.627  -1.106 -1.671 H23 A1B9K 50 
A1B9K H24 H24 H  0 1 N N N N N N -7.760  5.373 -18.615 -1.260 -4.422 0.241  H24 A1B9K 51 
A1B9K H25 H25 H  0 1 N N N N N N -5.660  7.034 -17.792 -2.896 -3.523 2.440  H25 A1B9K 52 
# 
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 
A1B9K CL1 C17 SING N N 1  
A1B9K C18 C17 DOUB Y N 2  
A1B9K C18 C19 SING Y N 3  
A1B9K C17 C16 SING Y N 4  
A1B9K N4  C19 SING Y N 5  
A1B9K N4  N5  SING Y N 6  
A1B9K C19 C21 DOUB Y N 7  
A1B9K N5  C20 DOUB Y N 8  
A1B9K C16 C15 DOUB Y N 9  
A1B9K C21 C20 SING Y N 10 
A1B9K C21 C15 SING Y N 11 
A1B9K C15 C6  SING N N 12 
A1B9K C1  C2  SING N N 13 
A1B9K O1  C5  DOUB N N 14 
A1B9K C6  C5  SING N N 15 
A1B9K C6  N2  SING N N 16 
A1B9K C5  N1  SING N N 17 
A1B9K C2  C3  SING N N 18 
A1B9K C2  C4  SING N N 19 
A1B9K N1  C4  SING N N 20 
A1B9K N2  C7  SING N N 21 
A1B9K C7  C12 DOUB Y N 22 
A1B9K C7  C8  SING Y N 23 
A1B9K C12 C11 SING Y N 24 
A1B9K C8  C9  DOUB Y N 25 
A1B9K C11 C10 DOUB Y N 26 
A1B9K C11 C13 SING N N 27 
A1B9K C9  C10 SING Y N 28 
A1B9K C10 C14 SING N N 29 
A1B9K C13 N3  SING N N 30 
A1B9K N3  C14 SING N N 31 
A1B9K N1  H1  SING N N 32 
A1B9K N3  H2  SING N N 33 
A1B9K C4  H4  SING N N 34 
A1B9K C4  H5  SING N N 35 
A1B9K C6  H6  SING N N 36 
A1B9K C8  H7  SING N N 37 
A1B9K C13 H8  SING N N 38 
A1B9K C13 H9  SING N N 39 
A1B9K C20 H10 SING N N 40 
A1B9K C1  H11 SING N N 41 
A1B9K C1  H12 SING N N 42 
A1B9K C1  H13 SING N N 43 
A1B9K C2  H14 SING N N 44 
A1B9K C3  H15 SING N N 45 
A1B9K C3  H16 SING N N 46 
A1B9K C3  H17 SING N N 47 
A1B9K N2  H18 SING N N 48 
A1B9K C9  H19 SING N N 49 
A1B9K C12 H20 SING N N 50 
A1B9K C14 H21 SING N N 51 
A1B9K C14 H22 SING N N 52 
A1B9K C16 H23 SING N N 53 
A1B9K C18 H24 SING N N 54 
A1B9K N4  H25 SING N N 55 
# 
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 
A1B9K SMILES           ACDLabs              14.52   "CC(C)CNC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12"                                                                                                                            
A1B9K InChI            InChI                1.06    "InChI=1S/C21H24ClN5O/c1-12(2)8-24-21(28)20(17-6-15(22)7-19-18(17)11-25-27-19)26-16-4-3-13-9-23-10-14(13)5-16/h3-7,11-12,20,23,26H,8-10H2,1-2H3,(H,24,28)(H,25,27)/t20-/m1/s1" 
A1B9K InChIKey         InChI                1.06    ZYGZLVGHOHVLIF-HXUWFJFHSA-N                                                                                                                                                    
A1B9K SMILES_CANONICAL CACTVS               3.385   "CC(C)CNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34"                                                                                                                        
A1B9K SMILES           CACTVS               3.385   "CC(C)CNC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34"                                                                                                                         
A1B9K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)CNC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4"                                                                                                                     
A1B9K SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)CNC(=O)C(c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4"                                                                                                                          
# 
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 
A1B9K "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(2-methylpropyl)acetamide"               
A1B9K "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-(6-chloranyl-1~{H}-indazol-4-yl)-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)-~{N}-(2-methylpropyl)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 
A1B9K "Create component" 2025-04-11 RCSB 
A1B9K "Initial release"  2025-04-23 RCSB 
# 
