data_A1B9B
# 
_chem_comp.id                                    A1B9B 
_chem_comp.name                                  "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-propylacetamide" 
_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                     A1B9B 
_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        7IAG 
_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 
A1B9B N1  N1  N  0 1 N N N N N N -5.470  2.878 -12.927 -2.835 1.738  -0.139 N1  A1B9B 1  
A1B9B N3  N2  N  0 1 N N N N N N -8.636  2.018 -7.181  6.663  0.513  0.157  N3  A1B9B 2  
A1B9B C4  C1  C  0 1 N N N N N N -6.733  2.752 -13.338 -1.602 1.760  -0.682 C4  A1B9B 3  
A1B9B C5  C2  C  0 1 N N R N N N -7.493  4.071 -13.536 -0.479 0.992  -0.033 C5  A1B9B 4  
A1B9B C6  C3  C  0 1 Y N N N N N -8.668  3.954 -11.376 1.994  1.031  -0.189 C6  A1B9B 5  
A1B9B C7  C4  C  0 1 Y N N N N N -8.200  5.055 -10.640 2.067  0.713  1.161  C7  A1B9B 6  
A1B9B C8  C5  C  0 1 Y N N N N N -8.160  4.993 -9.257  3.298  0.571  1.770  C8  A1B9B 7  
A1B9B C10 C6  C  0 1 Y N N N N N -8.952  2.707 -9.354  4.389  1.062  -0.308 C10 A1B9B 8  
A1B9B C13 C7  C  0 1 N N N N N N -8.586  3.487 -7.159  5.917  0.654  1.428  C13 A1B9B 9  
A1B9B C15 C8  C  0 1 Y N N N N N -8.715  3.804 -15.752 -0.316 -1.328 -0.920 C15 A1B9B 10 
A1B9B C17 C9  C  0 1 Y N N N N N -7.884  4.772 -17.826 -1.484 -3.182 0.069  C17 A1B9B 11 
A1B9B C20 C10 C  0 1 Y N N N N N -6.698  5.112 -15.710 -1.691 -0.960 1.001  C20 A1B9B 12 
A1B9B C1  C11 C  0 1 N N N N N N -2.485  2.716 -13.580 -6.351 3.069  -0.622 C1  A1B9B 13 
A1B9B C2  C12 C  0 1 N N N N N N -3.501  1.606 -13.713 -5.212 2.288  0.036  C2  A1B9B 14 
A1B9B C3  C13 C  0 1 N N N N N N -4.610  1.727 -12.692 -3.926 2.486  -0.769 C3  A1B9B 15 
A1B9B O1  O1  O  0 1 N N N N N N -7.280  1.674 -13.544 -1.395 2.399  -1.691 O1  A1B9B 16 
A1B9B N2  N3  N  0 1 N N N N N N -8.712  4.027 -12.761 0.750  1.176  -0.808 N2  A1B9B 17 
A1B9B C9  C14 C  0 1 Y N N N N N -8.505  3.802 -8.625  4.458  0.744  1.038  C9  A1B9B 18 
A1B9B C11 C15 C  0 1 Y N N N N N -9.014  2.756 -10.739 3.161  1.205  -0.922 C11 A1B9B 19 
A1B9B C12 C16 C  0 1 N N N N N N -9.306  1.590 -8.417  5.799  1.188  -0.838 C12 A1B9B 20 
A1B9B C14 C17 C  0 1 Y N N N N N -7.669  4.359 -15.018 -0.832 -0.473 0.009  C14 A1B9B 21 
A1B9B C16 C18 C  0 1 Y N N N N N -8.822  4.033 -17.129 -0.638 -2.681 -0.895 C16 A1B9B 22 
A1B9B CL1 CL1 CL 0 0 N N N N N N -10.179 3.379 -18.013 0.033  -3.747 -2.089 CL1 A1B9B 23 
A1B9B C18 C19 C  0 1 Y N N N N N -6.843  5.331 -17.090 -2.024 -2.328 1.027  C18 A1B9B 24 
A1B9B N4  N4  N  0 1 Y N N N N N -5.805  6.109 -17.475 -2.873 -2.507 2.088  N4  A1B9B 25 
A1B9B N5  N5  N  0 1 Y N N N N N -4.987  6.392 -16.422 -3.080 -1.277 2.721  N5  A1B9B 26 
A1B9B C19 C20 C  0 1 Y N N N N N -5.516  5.807 -15.361 -2.401 -0.344 2.117  C19 A1B9B 27 
A1B9B H1  H1  H  0 1 N N N N N N -5.101  3.795 -12.775 -3.001 1.224  0.667  H1  A1B9B 28 
A1B9B H2  H2  H  0 1 N N N N N N -9.148  1.686 -6.388  6.795  -0.459 -0.079 H2  A1B9B 29 
A1B9B H4  H4  H  0 1 N N N N N N -6.858  4.870 -13.125 -0.327 1.358  0.982  H4  A1B9B 30 
A1B9B H5  H5  H  0 1 N N N N N N -7.872  5.948 -11.151 1.162  0.577  1.734  H5  A1B9B 31 
A1B9B H6  H6  H  0 1 N N N N N N -7.866  5.856 -8.678  3.355  0.324  2.820  H6  A1B9B 32 
A1B9B H7  H7  H  0 1 N N N N N N -7.699  3.851 -6.619  6.083  -0.218 2.061  H7  A1B9B 33 
A1B9B H8  H8  H  0 1 N N N N N N -9.493  3.914 -6.705  6.226  1.561  1.948  H8  A1B9B 34 
A1B9B H9  H9  H  0 1 N N N N N N -9.451  3.191 -15.254 0.346  -0.950 -1.685 H9  A1B9B 35 
A1B9B H10 H10 H  0 1 N N N N N N -7.956  4.910 -18.895 -1.729 -4.234 0.081  H10 A1B9B 36 
A1B9B H11 H11 H  0 1 N N N N N N -1.700  2.588 -14.340 -6.500 2.706  -1.639 H11 A1B9B 37 
A1B9B H12 H12 H  0 1 N N N N N N -2.981  3.687 -13.726 -7.267 2.928  -0.048 H12 A1B9B 38 
A1B9B H13 H13 H  0 1 N N N N N N -2.034  2.682 -12.577 -6.098 4.128  -0.648 H13 A1B9B 39 
A1B9B H14 H14 H  0 1 N N N N N N -3.940  1.646 -14.721 -5.063 2.651  1.053  H14 A1B9B 40 
A1B9B H15 H15 H  0 1 N N N N N N -2.993  0.641 -13.572 -5.465 1.228  0.062  H15 A1B9B 41 
A1B9B H16 H16 H  0 1 N N N N N N -5.224  0.815 -12.731 -3.673 3.546  -0.795 H16 A1B9B 42 
A1B9B H17 H17 H  0 1 N N N N N N -4.159  1.823 -11.693 -4.075 2.123  -1.786 H17 A1B9B 43 
A1B9B H18 H18 H  0 1 N N N N N N -9.225  4.855 -12.987 0.701  1.398  -1.751 H18 A1B9B 44 
A1B9B H19 H19 H  0 1 N N N N N N -9.321  1.893 -11.311 3.107  1.453  -1.972 H19 A1B9B 45 
A1B9B H20 H20 H  0 1 N N N N N N -10.394 1.513 -8.278  6.076  2.238  -0.926 H20 A1B9B 46 
A1B9B H21 H21 H  0 1 N N N N N N -8.913  0.627 -8.774  5.884  0.693  -1.806 H21 A1B9B 47 
A1B9B H22 H22 H  0 1 N N N N N N -5.657  6.434 -18.409 -3.267 -3.352 2.357  H22 A1B9B 48 
A1B9B H23 H23 H  0 1 N N N N N N -5.103  5.853 -14.364 -2.377 0.702  2.388  H23 A1B9B 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 
A1B9B CL1 C16 SING N N 1  
A1B9B C17 C16 DOUB Y N 2  
A1B9B C17 C18 SING Y N 3  
A1B9B N4  C18 SING Y N 4  
A1B9B N4  N5  SING Y N 5  
A1B9B C16 C15 SING Y N 6  
A1B9B C18 C20 DOUB Y N 7  
A1B9B N5  C19 DOUB Y N 8  
A1B9B C15 C14 DOUB Y N 9  
A1B9B C20 C19 SING Y N 10 
A1B9B C20 C14 SING Y N 11 
A1B9B C14 C5  SING N N 12 
A1B9B C2  C1  SING N N 13 
A1B9B C2  C3  SING N N 14 
A1B9B O1  C4  DOUB N N 15 
A1B9B C5  C4  SING N N 16 
A1B9B C5  N2  SING N N 17 
A1B9B C4  N1  SING N N 18 
A1B9B N1  C3  SING N N 19 
A1B9B N2  C6  SING N N 20 
A1B9B C6  C11 DOUB Y N 21 
A1B9B C6  C7  SING Y N 22 
A1B9B C11 C10 SING Y N 23 
A1B9B C7  C8  DOUB Y N 24 
A1B9B C10 C9  DOUB Y N 25 
A1B9B C10 C12 SING N N 26 
A1B9B C8  C9  SING Y N 27 
A1B9B C9  C13 SING N N 28 
A1B9B C12 N3  SING N N 29 
A1B9B N3  C13 SING N N 30 
A1B9B N1  H1  SING N N 31 
A1B9B N3  H2  SING N N 32 
A1B9B C5  H4  SING N N 33 
A1B9B C7  H5  SING N N 34 
A1B9B C8  H6  SING N N 35 
A1B9B C13 H7  SING N N 36 
A1B9B C13 H8  SING N N 37 
A1B9B C15 H9  SING N N 38 
A1B9B C17 H10 SING N N 39 
A1B9B C1  H11 SING N N 40 
A1B9B C1  H12 SING N N 41 
A1B9B C1  H13 SING N N 42 
A1B9B C2  H14 SING N N 43 
A1B9B C2  H15 SING N N 44 
A1B9B C3  H16 SING N N 45 
A1B9B C3  H17 SING N N 46 
A1B9B N2  H18 SING N N 47 
A1B9B C11 H19 SING N N 48 
A1B9B C12 H20 SING N N 49 
A1B9B C12 H21 SING N N 50 
A1B9B N4  H22 SING N N 51 
A1B9B 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 
A1B9B SMILES           ACDLabs              14.52   "CCCNC(=O)C(Nc1cc2CNCc2cc1)c1cc(Cl)cc2[NH]ncc12"                                                                                                                               
A1B9B InChI            InChI                1.06    "InChI=1S/C20H22ClN5O/c1-2-5-23-20(27)19(16-7-14(21)8-18-17(16)11-24-26-18)25-15-4-3-12-9-22-10-13(12)6-15/h3-4,6-8,11,19,22,25H,2,5,9-10H2,1H3,(H,23,27)(H,24,26)/t19-/m1/s1" 
A1B9B InChIKey         InChI                1.06    SXCDIRRWDDNQMG-LJQANCHMSA-N                                                                                                                                                    
A1B9B SMILES_CANONICAL CACTVS               3.385   "CCCNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34"                                                                                                                           
A1B9B SMILES           CACTVS               3.385   "CCCNC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc4[nH]ncc34"                                                                                                                            
A1B9B SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCNC(=O)[C@@H](c1cc(cc2c1cn[nH]2)Cl)Nc3ccc4c(c3)CNC4"                                                                                                                        
A1B9B SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCNC(=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 
A1B9B "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-propylacetamide"                
A1B9B "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}-propyl-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 
A1B9B "Create component" 2025-04-11 RCSB 
A1B9B "Initial release"  2025-04-23 RCSB 
# 
