data_A1B9M
# 
_chem_comp.id                                    A1B9M 
_chem_comp.name                                  "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(propan-2-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 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                        383.875 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9M 
_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        7I9R 
_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 
A1B9M N1  N1  N  0 1 N N N N N N -6.079  2.246 -12.941 -1.253 -2.377 0.542  N1  A1B9M 1  
A1B9M N3  N2  N  0 1 N N N N N N -8.275  3.501 -6.990  6.814  1.235  -0.479 N3  A1B9M 2  
A1B9M C4  C1  C  0 1 N N N N N N -7.208  2.488 -13.607 -0.336 -1.421 0.791  C4  A1B9M 3  
A1B9M C5  C2  C  0 1 N N R N N N -7.595  3.971 -13.749 -0.181 -0.261 -0.158 C5  A1B9M 4  
A1B9M C6  C3  C  0 1 Y N N N N N -8.820  3.857 -11.571 2.207  0.384  0.004  C6  A1B9M 5  
A1B9M C7  C4  C  0 1 Y N N N N N -9.260  2.536 -11.383 2.538  -0.711 -0.785 C7  A1B9M 6  
A1B9M C8  C5  C  0 1 Y N N N N N -9.367  1.994 -10.116 3.859  -0.954 -1.106 C8  A1B9M 7  
A1B9M C10 C6  C  0 1 Y N N N N N -8.640  4.099 -9.190  4.525  0.983  0.141  C10 A1B9M 8  
A1B9M C13 C7  C  0 1 N N N N N N -9.135  2.458 -7.560  6.352  -0.126 -0.833 C13 A1B9M 9  
A1B9M C15 C8  C  0 1 Y N N N N N -8.948  4.009 -15.917 -1.715 1.552  0.587  C15 A1B9M 10 
A1B9M C17 C9  C  0 1 Y N N N N N -7.943  4.547 -18.073 -3.887 1.897  -0.386 C17 A1B9M 11 
A1B9M C20 C10 C  0 1 Y N N N N N -6.623  4.608 -16.008 -2.453 0.117  -1.178 C20 A1B9M 12 
A1B9M C1  C11 C  0 1 N N N N N N -4.543  3.688 -11.723 -2.827 -4.064 1.354  C1  A1B9M 13 
A1B9M C2  C12 C  0 1 N N N N N N -4.872  3.062 -13.064 -1.408 -3.502 1.468  C2  A1B9M 14 
A1B9M C3  C13 C  0 1 N N N N N N -3.743  2.194 -13.582 -0.397 -4.595 1.117  C3  A1B9M 15 
A1B9M O1  O1  O  0 1 N N N N N N -7.930  1.600 -14.040 0.363  -1.494 1.779  O1  A1B9M 16 
A1B9M N2  N3  N  0 1 N N N N N N -8.688  4.348 -12.869 0.872  0.633  0.331  N2  A1B9M 17 
A1B9M C9  C14 C  0 1 Y N N N N N -9.036  2.778 -9.023  4.852  -0.110 -0.645 C9  A1B9M 18 
A1B9M C11 C15 C  0 1 Y N N N N N -8.499  4.652 -10.460 3.207  1.231  0.465  C11 A1B9M 19 
A1B9M C12 C16 C  0 1 N N N N N N -8.385  4.702 -7.838  5.802  1.714  0.490  C12 A1B9M 20 
A1B9M C14 C17 C  0 1 Y N N N N N -7.757  4.260 -15.236 -1.481 0.496  -0.244 C14 A1B9M 21 
A1B9M C16 C18 C  0 1 Y N N N N N -9.030  4.171 -17.307 -2.913 2.254  0.520  C16 A1B9M 22 
A1B9M CL1 CL1 CL 0 0 N N N N N N -10.545 3.887 -18.128 -3.185 3.594  1.590  CL1 A1B9M 23 
A1B9M C18 C19 C  0 1 Y N N N N N -6.744  4.758 -17.400 -3.670 0.822  -1.244 C18 A1B9M 24 
A1B9M N4  N4  N  0 1 Y N N N N N -5.522  5.106 -17.867 -4.415 0.230  -2.230 N4  A1B9M 25 
A1B9M N5  N5  N  0 1 Y N N N N N -4.614  5.187 -16.855 -3.689 -0.833 -2.776 N5  A1B9M 26 
A1B9M C19 C20 C  0 1 Y N N N N N -5.259  4.881 -15.742 -2.531 -0.932 -2.189 C19 A1B9M 27 
A1B9M H1  H1  H  0 1 N N N N N N -6.056  1.461 -12.322 -1.813 -2.318 -0.248 H1  A1B9M 28 
A1B9M H2  H2  H  0 1 N N N N N N -7.326  3.185 -6.972  6.845  1.830  -1.293 H2  A1B9M 29 
A1B9M H4  H4  H  0 1 N N N N N N -6.714  4.543 -13.424 0.089  -0.633 -1.146 H4  A1B9M 30 
A1B9M H5  H5  H  0 1 N N N N N N -9.519  1.935 -12.242 1.764  -1.371 -1.145 H5  A1B9M 31 
A1B9M H6  H6  H  0 1 N N N N N N -9.703  0.977 -9.980  4.117  -1.806 -1.718 H6  A1B9M 32 
A1B9M H7  H7  H  0 1 N N N N N N -10.170 2.543 -7.196  6.600  -0.349 -1.871 H7  A1B9M 33 
A1B9M H8  H8  H  0 1 N N N N N N -8.751  1.451 -7.339  6.808  -0.862 -0.171 H8  A1B9M 34 
A1B9M H9  H9  H  0 1 N N N N N N -9.819  3.685 -15.366 -0.964 1.843  1.306  H9  A1B9M 35 
A1B9M H10 H10 H  0 1 N N N N N N -8.021  4.671 -19.143 -4.817 2.445  -0.427 H10 A1B9M 36 
A1B9M H11 H11 H  0 1 N N N N N N -5.389  4.307 -11.389 -3.001 -4.406 0.334  H11 A1B9M 37 
A1B9M H12 H12 H  0 1 N N N N N N -4.355  2.895 -10.984 -2.943 -4.901 2.043  H12 A1B9M 38 
A1B9M H13 H13 H  0 1 N N N N N N -3.646  4.317 -11.822 -3.547 -3.285 1.604  H13 A1B9M 39 
A1B9M H14 H14 H  0 1 N N N N N N -5.053  3.868 -13.790 -1.234 -3.159 2.488  H14 A1B9M 40 
A1B9M H15 H15 H  0 1 N N N N N N -2.829  2.799 -13.678 0.614  -4.194 1.198  H15 A1B9M 41 
A1B9M H16 H16 H  0 1 N N N N N N -3.563  1.368 -12.878 -0.512 -5.431 1.806  H16 A1B9M 42 
A1B9M H17 H17 H  0 1 N N N N N N -4.017  1.785 -14.566 -0.571 -4.937 0.097  H17 A1B9M 43 
A1B9M H18 H18 H  0 1 N N N N N N -8.643  5.343 -12.784 0.642  1.397  0.882  H18 A1B9M 44 
A1B9M H19 H19 H  0 1 N N N N N N -8.152  5.667 -10.587 2.953  2.082  1.079  H19 A1B9M 45 
A1B9M H20 H20 H  0 1 N N N N N N -7.453  5.286 -7.829  6.109  1.470  1.507  H20 A1B9M 46 
A1B9M H21 H21 H  0 1 N N N N N N -9.221  5.342 -7.520  5.660  2.789  0.386  H21 A1B9M 47 
A1B9M H22 H22 H  0 1 N N N N N N -5.313  5.281 -18.829 -5.304 0.504  -2.505 H22 A1B9M 48 
A1B9M H23 H23 H  0 1 N N N N N N -4.807  4.844 -14.762 -1.768 -1.666 -2.406 H23 A1B9M 49 
# 
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 
A1B9M CL1 C16 SING N N 1  
A1B9M C17 C18 DOUB Y N 2  
A1B9M C17 C16 SING Y N 3  
A1B9M N4  C18 SING Y N 4  
A1B9M N4  N5  SING Y N 5  
A1B9M C18 C20 SING Y N 6  
A1B9M C16 C15 DOUB Y N 7  
A1B9M N5  C19 DOUB Y N 8  
A1B9M C20 C19 SING Y N 9  
A1B9M C20 C14 DOUB Y N 10 
A1B9M C15 C14 SING Y N 11 
A1B9M C14 C5  SING N N 12 
A1B9M O1  C4  DOUB N N 13 
A1B9M C5  C4  SING N N 14 
A1B9M C5  N2  SING N N 15 
A1B9M C4  N1  SING N N 16 
A1B9M C3  C2  SING N N 17 
A1B9M C2  N1  SING N N 18 
A1B9M C2  C1  SING N N 19 
A1B9M N2  C6  SING N N 20 
A1B9M C6  C7  DOUB Y N 21 
A1B9M C6  C11 SING Y N 22 
A1B9M C7  C8  SING Y N 23 
A1B9M C11 C10 DOUB Y N 24 
A1B9M C8  C9  DOUB Y N 25 
A1B9M C10 C9  SING Y N 26 
A1B9M C10 C12 SING N N 27 
A1B9M C9  C13 SING N N 28 
A1B9M C12 N3  SING N N 29 
A1B9M C13 N3  SING N N 30 
A1B9M N1  H1  SING N N 31 
A1B9M N3  H2  SING N N 32 
A1B9M C5  H4  SING N N 33 
A1B9M C7  H5  SING N N 34 
A1B9M C8  H6  SING N N 35 
A1B9M C13 H7  SING N N 36 
A1B9M C13 H8  SING N N 37 
A1B9M C15 H9  SING N N 38 
A1B9M C17 H10 SING N N 39 
A1B9M C1  H11 SING N N 40 
A1B9M C1  H12 SING N N 41 
A1B9M C1  H13 SING N N 42 
A1B9M C2  H14 SING N N 43 
A1B9M C3  H15 SING N N 44 
A1B9M C3  H16 SING N N 45 
A1B9M C3  H17 SING N N 46 
A1B9M N2  H18 SING N N 47 
A1B9M C11 H19 SING N N 48 
A1B9M C12 H20 SING N N 49 
A1B9M C12 H21 SING N N 50 
A1B9M N4  H22 SING N N 51 
A1B9M C19 H23 SING N N 52 
# 
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 
A1B9M SMILES           ACDLabs              14.52   "CC(C)NC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12"                                                                                                                         
A1B9M InChI            InChI                1.06    "InChI=1S/C20H22ClN5O/c1-11(2)24-20(27)19(16-6-14(21)7-18-17(16)10-23-26-18)25-15-4-3-12-8-22-9-13(12)5-15/h3-7,10-11,19,22,25H,8-9H2,1-2H3,(H,23,26)(H,24,27)/t19-/m1/s1" 
A1B9M InChIKey         InChI                1.06    GVVOHEDOQMGYIG-LJQANCHMSA-N                                                                                                                                                
A1B9M SMILES_CANONICAL CACTVS               3.385   "CC(C)NC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34"                                                                                                                     
A1B9M SMILES           CACTVS               3.385   "CC(C)NC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34"                                                                                                                      
A1B9M SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)NC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4"                                                                                                                  
A1B9M SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)NC(=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 
A1B9M "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-(propan-2-yl)acetamide"              
A1B9M "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}-propan-2-yl-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 
A1B9M "Create component" 2025-04-11 RCSB 
A1B9M "Initial release"  2025-04-23 RCSB 
# 
