data_A1B8X
# 
_chem_comp.id                                    A1B8X 
_chem_comp.name                                  "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-[(oxan-4-yl)methyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 Cl N5 O2" 
_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                        439.938 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8X 
_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        7IAO 
_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 
A1B8X N1  N1  N  0 1 N N N N N N -5.530  1.832  -13.099 -2.191 0.879  -0.567 N1  A1B8X 1  
A1B8X N3  N2  N  0 1 N N N N N N -8.429  1.781  -7.179  7.311  1.689  0.353  N3  A1B8X 2  
A1B8X C4  C1  C  0 1 N N N N N N -4.968  2.757  -10.128 -4.707 1.727  0.733  C4  A1B8X 3  
A1B8X C5  C2  C  0 1 N N N N N N -4.347  2.411  -8.790  -6.023 1.402  1.444  C5  A1B8X 4  
A1B8X C6  C3  C  0 1 N N N N N N -3.108  0.672  -9.835  -7.131 0.974  -0.639 C6  A1B8X 5  
A1B8X C7  C4  C  0 1 N N N N N N -3.406  1.132  -11.250 -5.860 1.282  -1.434 C7  A1B8X 6  
A1B8X C8  C5  C  0 1 N N R N N N -7.277  3.490  -13.614 0.252  0.653  -0.256 C8  A1B8X 7  
A1B8X C10 C6  C  0 1 Y N N N N N -7.931  4.784  -10.656 2.708  1.031  1.091  C10 A1B8X 8  
A1B8X C13 C7  C  0 1 Y N N N N N -8.727  2.461  -9.358  5.014  1.703  -0.288 C13 A1B8X 9  
A1B8X C15 C8  C  0 1 N N N N N N -9.113  1.361  -8.409  6.405  2.065  -0.756 C15 A1B8X 10 
A1B8X C17 C9  C  0 1 Y N N N N N -7.453  3.810  -15.093 0.198  -0.841 -0.065 C17 A1B8X 11 
A1B8X C20 C10 C  0 1 Y N N N N N -7.615  4.176  -17.920 0.108  -3.606 0.278  C20 A1B8X 12 
A1B8X C21 C11 C  0 1 Y N N N N N -6.495  4.578  -17.201 -0.656 -2.789 1.107  C21 A1B8X 13 
A1B8X C22 C12 C  0 1 Y N N N N N -5.111  4.911  -15.487 -1.507 -0.827 1.938  C22 A1B8X 14 
A1B8X O1  O1  O  0 1 N N N N N N -7.574  1.100  -13.664 -0.803 1.664  -2.109 O1  A1B8X 15 
A1B8X C1  C13 C  0 1 N N N N N N -6.807  2.028  -13.446 -0.951 1.102  -1.045 C1  A1B8X 16 
A1B8X C2  C14 C  0 1 N N N N N N -4.630  2.876  -12.629 -3.361 1.316  -1.334 C2  A1B8X 17 
A1B8X C3  C15 C  0 1 N N N N N N -3.990  2.548  -11.285 -4.636 0.939  -0.578 C3  A1B8X 18 
A1B8X O2  O2  O  0 1 N N N N N N -3.082  1.756  -8.904  -7.119 1.716  0.582  O2  A1B8X 19 
A1B8X N2  N3  N  0 1 N N N N N N -8.435  3.753  -12.783 1.473  1.008  -0.983 N2  A1B8X 20 
A1B8X C9  C16 C  0 1 Y N N N N N -8.391  3.680  -11.394 2.672  1.188  -0.289 C9  A1B8X 21 
A1B8X C11 C17 C  0 1 Y N N N N N -7.902  4.734  -9.272  3.894  1.210  1.774  C11 A1B8X 22 
A1B8X C12 C18 C  0 1 Y N N N N N -8.275  3.557  -8.633  5.046  1.546  1.088  C12 A1B8X 23 
A1B8X C14 C19 C  0 1 Y N N N N N -8.784  2.501  -10.744 3.830  1.525  -0.976 C14 A1B8X 24 
A1B8X C16 C20 C  0 1 N N N N N N -8.374  3.252  -7.167  6.460  1.800  1.560  C16 A1B8X 25 
A1B8X C18 C21 C  0 1 Y N N N N N -8.592  3.440  -15.808 0.943  -1.661 -0.863 C18 A1B8X 26 
A1B8X C19 C22 C  0 1 Y N N N N N -8.664  3.639  -17.196 0.901  -3.040 -0.696 C19 A1B8X 27 
A1B8X CL1 CL1 CL 0 0 N N N N N N -10.092 3.166  -18.087 1.858  -4.060 -1.725 CL1 A1B8X 28 
A1B8X N4  N4  N  0 1 Y N N N N N -5.349  5.165  -17.610 -1.523 -3.032 2.140  N4  A1B8X 29 
A1B8X N5  N5  N  0 1 Y N N N N N -4.502  5.373  -16.564 -2.015 -1.814 2.620  N5  A1B8X 30 
A1B8X C23 C23 C  0 1 Y N N N N N -6.389  4.399  -15.812 -0.611 -1.392 0.934  C23 A1B8X 31 
A1B8X H1  H1  H  0 1 N N N N N N -5.168  0.902  -13.167 -2.310 0.426  0.282  H1  A1B8X 32 
A1B8X H2  H2  H  0 1 N N N N N N -8.935  1.454  -6.381  7.653  0.747  0.237  H2  A1B8X 33 
A1B8X H4  H4  H  0 1 N N N N N N -5.280  3.812  -10.113 -4.663 2.795  0.519  H4  A1B8X 34 
A1B8X H5  H5  H  0 1 N N N N N N -5.848  2.117  -10.287 -3.869 1.449  1.372  H5  A1B8X 35 
A1B8X H6  H6  H  0 1 N N N N N N -4.208  3.341  -8.219  -6.049 0.342  1.694  H6  A1B8X 36 
A1B8X H7  H7  H  0 1 N N N N N N -5.036  1.747  -8.247  -6.098 1.993  2.358  H7  A1B8X 37 
A1B8X H8  H8  H  0 1 N N N N N N -3.885  -0.042 -9.525  -8.005 1.256  -1.227 H8  A1B8X 38 
A1B8X H9  H9  H  0 1 N N N N N N -2.127  0.174  -9.825  -7.172 -0.092 -0.416 H9  A1B8X 39 
A1B8X H10 H10 H  0 1 N N N N N N -4.130  0.439  -11.703 -5.846 0.684  -2.345 H10 A1B8X 40 
A1B8X H11 H11 H  0 1 N N N N N N -2.472  1.119  -11.831 -5.839 2.341  -1.693 H11 A1B8X 41 
A1B8X H12 H12 H  0 1 N N N N N N -6.456  4.125  -13.249 0.252  1.143  0.717  H12 A1B8X 42 
A1B8X H13 H13 H  0 1 N N N N N N -7.599  5.674  -11.170 1.808  0.769  1.629  H13 A1B8X 43 
A1B8X H14 H14 H  0 1 N N N N N N -10.203 1.317  -8.267  6.471  3.136  -0.949 H14 A1B8X 44 
A1B8X H15 H15 H  0 1 N N N N N N -8.748  0.383  -8.758  6.658  1.503  -1.655 H15 A1B8X 45 
A1B8X H16 H16 H  0 1 N N N N N N -7.664  4.278  -18.994 0.083  -4.679 0.400  H16 A1B8X 46 
A1B8X H17 H17 H  0 1 N N N N N N -4.690  4.923  -14.492 -1.713 0.223  2.089  H17 A1B8X 47 
A1B8X H18 H18 H  0 1 N N N N N N -3.832  3.013  -13.374 -3.324 2.397  -1.468 H18 A1B8X 48 
A1B8X H19 H19 H  0 1 N N N N N N -5.200  3.811  -12.527 -3.359 0.829  -2.309 H19 A1B8X 49 
A1B8X H20 H20 H  0 1 N N N N N N -3.155  3.249  -11.139 -4.629 -0.129 -0.361 H20 A1B8X 50 
A1B8X H21 H21 H  0 1 N N N N N N -8.729  4.683  -13.003 1.449  1.119  -1.946 H21 A1B8X 51 
A1B8X H22 H22 H  0 1 N N N N N N -7.594  5.596  -8.698  3.922  1.088  2.847  H22 A1B8X 52 
A1B8X H23 H23 H  0 1 N N N N N N -9.123  1.645  -11.308 3.806  1.649  -2.049 H23 A1B8X 53 
A1B8X H24 H24 H  0 1 N N N N N N -7.492  3.617  -6.620  6.752  1.051  2.296  H24 A1B8X 54 
A1B8X H25 H25 H  0 1 N N N N N N -9.284  3.685  -6.727  6.540  2.800  1.987  H25 A1B8X 55 
A1B8X H26 H26 H  0 1 N N N N N N -9.428  2.995  -15.288 1.570  -1.233 -1.631 H26 A1B8X 56 
A1B8X H27 H27 H  0 1 N N N N N N -5.149  5.414  -18.557 -1.757 -3.908 2.484  H27 A1B8X 57 
# 
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 
A1B8X CL1 C19 SING N N 1  
A1B8X C20 C21 DOUB Y N 2  
A1B8X C20 C19 SING Y N 3  
A1B8X N4  C21 SING Y N 4  
A1B8X N4  N5  SING Y N 5  
A1B8X C21 C23 SING Y N 6  
A1B8X C19 C18 DOUB Y N 7  
A1B8X N5  C22 DOUB Y N 8  
A1B8X C23 C22 SING Y N 9  
A1B8X C23 C17 DOUB Y N 10 
A1B8X C18 C17 SING Y N 11 
A1B8X C17 C8  SING N N 12 
A1B8X O1  C1  DOUB N N 13 
A1B8X C8  C1  SING N N 14 
A1B8X C8  N2  SING N N 15 
A1B8X C1  N1  SING N N 16 
A1B8X N1  C2  SING N N 17 
A1B8X N2  C9  SING N N 18 
A1B8X C2  C3  SING N N 19 
A1B8X C9  C14 DOUB Y N 20 
A1B8X C9  C10 SING Y N 21 
A1B8X C3  C7  SING N N 22 
A1B8X C3  C4  SING N N 23 
A1B8X C7  C6  SING N N 24 
A1B8X C14 C13 SING Y N 25 
A1B8X C10 C11 DOUB Y N 26 
A1B8X C4  C5  SING N N 27 
A1B8X C6  O2  SING N N 28 
A1B8X C13 C12 DOUB Y N 29 
A1B8X C13 C15 SING N N 30 
A1B8X C11 C12 SING Y N 31 
A1B8X O2  C5  SING N N 32 
A1B8X C12 C16 SING N N 33 
A1B8X C15 N3  SING N N 34 
A1B8X N3  C16 SING N N 35 
A1B8X N1  H1  SING N N 36 
A1B8X N3  H2  SING N N 37 
A1B8X C4  H4  SING N N 38 
A1B8X C4  H5  SING N N 39 
A1B8X C5  H6  SING N N 40 
A1B8X C5  H7  SING N N 41 
A1B8X C6  H8  SING N N 42 
A1B8X C6  H9  SING N N 43 
A1B8X C7  H10 SING N N 44 
A1B8X C7  H11 SING N N 45 
A1B8X C8  H12 SING N N 46 
A1B8X C10 H13 SING N N 47 
A1B8X C15 H14 SING N N 48 
A1B8X C15 H15 SING N N 49 
A1B8X C20 H16 SING N N 50 
A1B8X C22 H17 SING N N 51 
A1B8X C2  H18 SING N N 52 
A1B8X C2  H19 SING N N 53 
A1B8X C3  H20 SING N N 54 
A1B8X N2  H21 SING N N 55 
A1B8X C11 H22 SING N N 56 
A1B8X C14 H23 SING N N 57 
A1B8X C16 H24 SING N N 58 
A1B8X C16 H25 SING N N 59 
A1B8X C18 H26 SING N N 60 
A1B8X N4  H27 SING N N 61 
# 
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 
A1B8X SMILES           ACDLabs              14.52   "Clc1cc(c2cn[NH]c2c1)C(Nc1cc2CNCc2cc1)C(=O)NCC1CCOCC1"                                                                                                                                         
A1B8X InChI            InChI                1.06    "InChI=1S/C23H26ClN5O2/c24-17-8-19(20-13-27-29-21(20)9-17)22(23(30)26-10-14-3-5-31-6-4-14)28-18-2-1-15-11-25-12-16(15)7-18/h1-2,7-9,13-14,22,25,28H,3-6,10-12H2,(H,26,30)(H,27,29)/t22-/m1/s1" 
A1B8X InChIKey         InChI                1.06    OJYCZKWLVHSYSN-JOCHJYFZSA-N                                                                                                                                                                    
A1B8X SMILES_CANONICAL CACTVS               3.385   "Clc1cc2[nH]ncc2c(c1)[C@@H](Nc3ccc4CNCc4c3)C(=O)NCC5CCOCC5"                                                                                                                                    
A1B8X SMILES           CACTVS               3.385   "Clc1cc2[nH]ncc2c(c1)[CH](Nc3ccc4CNCc4c3)C(=O)NCC5CCOCC5"                                                                                                                                      
A1B8X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1N[C@H](c3cc(cc4c3cn[nH]4)Cl)C(=O)NCC5CCOCC5)CNC2"                                                                                                                                   
A1B8X SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(c3cc(cc4c3cn[nH]4)Cl)C(=O)NCC5CCOCC5)CNC2"                                                                                                                                       
# 
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 
A1B8X "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-(6-chloro-1H-indazol-4-yl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]-N-[(oxan-4-yl)methyl]acetamide"             
A1B8X "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}-(oxan-4-ylmethyl)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 
A1B8X "Create component" 2025-04-11 RCSB 
A1B8X "Initial release"  2025-04-23 RCSB 
# 
